Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3832. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Bo at\KK_BOAT_opt2_QST2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.14708 -1.10423 -1.62337 C -2.04131 -0.16763 -1.38789 C -1.85168 0.9828 -0.43025 C -2.93464 0.63473 0.62729 C -3.48964 -0.63314 0.02643 C -3.39579 -1.82699 0.57254 H -1.33766 -1.911 -2.30523 H -0.18415 -1.10117 -1.14625 H -2.99552 -0.20418 -1.88584 H -2.04705 1.94699 -0.88902 H -0.85494 1.0159 -0.00353 H -2.51224 0.48322 1.61486 H -3.67698 1.42311 0.70264 H -3.97742 -0.51977 -0.927 H -2.91708 -1.97956 1.52251 H -3.79636 -2.70125 0.09575 --------------------- KK_QST2_opt2_TS2_BOAT --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.86333 0.95096 0.63764 C -1.41834 -0.31691 0.03678 C -1.32448 -1.51075 0.58289 C 0.92422 -0.788 -1.61302 C 0.02999 0.1486 -1.37754 C 0.21963 1.29904 -0.41989 H -1.60567 1.73935 0.713 H -0.44094 0.79946 1.62521 H -1.90611 -0.20354 -0.91664 H -1.72505 -2.38501 0.1061 H -0.84577 -1.66333 1.53287 H 1.88716 -0.78493 -1.13589 H 0.73365 -1.59476 -2.29487 H -0.92421 0.11205 -1.87548 H 1.21637 1.33213 0.00682 H 0.02426 2.26323 -0.87867 Iteration 1 RMS(Cart)= 0.07173477 RMS(Int)= 0.62639969 Iteration 2 RMS(Cart)= 0.04808548 RMS(Int)= 0.62386582 Iteration 3 RMS(Cart)= 0.04612048 RMS(Int)= 0.62423992 Iteration 4 RMS(Cart)= 0.04102262 RMS(Int)= 0.62747478 Iteration 5 RMS(Cart)= 0.03684197 RMS(Int)= 0.63280075 Iteration 6 RMS(Cart)= 0.03350553 RMS(Int)= 0.63904369 Iteration 7 RMS(Cart)= 0.03183840 RMS(Int)= 0.64371846 Iteration 8 RMS(Cart)= 0.00316701 RMS(Int)= 0.64572622 Iteration 9 RMS(Cart)= 0.00123579 RMS(Int)= 0.64647582 Iteration 10 RMS(Cart)= 0.00046706 RMS(Int)= 0.64675362 Iteration 11 RMS(Cart)= 0.00017940 RMS(Int)= 0.64685667 Iteration 12 RMS(Cart)= 0.00007072 RMS(Int)= 0.64689501 Iteration 13 RMS(Cart)= 0.00002887 RMS(Int)= 0.64690934 Iteration 14 RMS(Cart)= 0.00001228 RMS(Int)= 0.64691472 Iteration 15 RMS(Cart)= 0.00000544 RMS(Int)= 0.64691676 Iteration 16 RMS(Cart)= 0.00000250 RMS(Int)= 0.64691754 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691784 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691796 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.64691801 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691802 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691803 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691804 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6645 0.1820 0.1773 0.9739 2 6.0945 4.5478 -1.5797 -1.5467 0.9791 3 2.0284 2.0398 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8513 2.6736 -0.1820 -0.1777 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9351 4.4817 1.5797 1.5467 0.9791 8 2.0513 2.0398 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8513 2.6736 -0.1820 -0.1777 0.9762 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0513 2.0398 -0.0115 -0.0115 1.0000 13 2.4872 2.6645 0.1820 0.1773 0.9739 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0398 0.0115 0.0115 1.0000 17 1.1196 1.4264 0.3129 0.3069 0.9808 18 2.1269 2.1094 -0.0797 -0.0175 0.2192 19 2.1262 2.0908 -0.0783 -0.0354 0.4528 20 1.7116 1.7270 0.1145 0.0155 0.1352 21 1.8998 1.9248 0.0302 0.0250 0.8268 22 2.0300 2.0092 -0.0749 -0.0208 0.2779 23 2.1782 2.1784 0.0000 0.0002 24 2.0888 2.0531 -0.0363 -0.0356 0.9800 25 2.0161 2.0516 0.0363 0.0355 0.9776 26 1.7453 1.4394 -0.3129 -0.3059 0.9777 27 1.9675 2.0945 0.0797 0.1270 1.5934 28 1.9697 2.0756 0.0783 0.1058 1.3525 29 1.9405 1.9078 -0.1145 -0.0327 0.2856 30 1.9603 1.9182 -0.0302 -0.0420 1.3914 31 1.8802 1.9461 0.0749 0.0659 0.8795 32 1.7453 1.4394 -0.3129 -0.3059 0.9777 33 1.9603 1.9182 -0.0302 -0.0420 1.3914 34 1.9405 1.9078 -0.1145 -0.0327 0.2856 35 1.9697 2.0756 0.0783 0.1058 1.3525 36 1.9675 2.0945 0.0797 0.1270 1.5934 37 1.8802 1.9461 0.0749 0.0659 0.8795 38 2.1782 2.1784 0.0000 0.0002 39 2.0161 2.0516 0.0363 0.0355 0.9776 40 2.0888 2.0531 -0.0363 -0.0356 0.9800 41 1.1196 1.4264 0.3129 0.3069 0.9808 42 1.8998 1.9248 0.0302 0.0250 0.8268 43 1.7116 1.7270 0.1145 0.0155 0.1352 44 2.1262 2.0908 -0.0783 -0.0354 0.4528 45 2.1269 2.1094 -0.0797 -0.0175 0.2192 46 2.0300 2.0092 -0.0749 -0.0208 0.2779 47 1.6728 1.8362 0.1639 0.1634 0.9971 48 -1.4494 -1.2930 0.1635 0.1564 0.9564 49 3.1257 -2.7797 -2.6731 -5.9054 2.2092 50 0.0035 0.3742 0.4681 0.3708 0.7921 51 -0.0202 -0.0607 -0.0326 -0.0406 1.2440 52 3.1408 3.0932 -0.0330 -0.0476 1.4432 53 0.0000 0.0000 0.0000 0.0000 54 -2.0418 -2.0733 -0.0256 -0.0315 1.2315 55 2.1221 2.0965 -0.0201 -0.0256 1.2709 56 -2.1221 -2.0965 0.0201 0.0256 1.2709 57 2.1193 2.1134 -0.0055 -0.0059 58 0.0000 0.0000 0.0000 0.0000 59 2.0418 2.0733 0.0256 0.0315 1.2315 60 0.0000 0.0000 0.0000 0.0000 61 -2.1193 -2.1134 0.0055 0.0059 62 -2.0006 -1.8428 0.1639 0.1578 0.9630 63 2.2206 2.5556 -2.6731 0.3350 -0.1253 64 0.0854 0.0531 -0.0326 -0.0323 0.9914 65 1.1223 1.2865 0.1635 0.1641 1.0037 66 -0.9397 -0.5983 0.4681 0.3414 0.7293 67 -3.0749 -3.1009 -0.0330 -0.0260 0.7893 68 0.0000 0.0000 0.0000 0.0000 69 2.0929 2.0612 -0.0256 -0.0317 1.2408 70 -2.0819 -2.0808 -0.0201 0.0010 -0.0522 71 2.0819 2.0808 0.0201 -0.0010 -0.0522 72 -2.1084 -2.1412 -0.0055 -0.0328 73 0.0000 0.0000 0.0000 0.0000 74 -2.0929 -2.0612 0.0256 0.0317 1.2408 75 0.0000 0.0000 0.0000 0.0000 76 2.1084 2.1412 0.0055 0.0328 77 2.0006 1.8428 -0.1639 -0.1578 0.9629 78 -1.1223 -1.2865 -0.1635 -0.1641 1.0037 79 -0.0854 -0.0531 0.0326 0.0323 0.9914 80 3.0749 3.1009 0.0330 0.0260 0.7893 81 -2.2206 -2.5556 2.6731 -0.3350 -0.1253 82 0.9397 0.5983 -0.4681 -0.3414 0.7293 83 -1.6728 -1.8362 -0.1639 -0.1634 0.9971 84 0.0202 0.0607 0.0326 0.0406 1.2440 85 -3.1257 2.7797 2.6731 5.9054 2.2092 86 1.4494 1.2930 -0.1635 -0.1564 0.9564 87 -3.1408 -3.0932 0.0330 0.0476 1.4432 88 -0.0035 -0.3742 -0.4681 -0.3708 0.7921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3162 1.5088 estimate D2E/DX2 ! ! R2 R(1,6) 2.4066 3.2251 1.5532 estimate D2E/DX2 ! ! R3 R(1,7) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(1,8) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.4148 1.5088 1.3162 estimate D2E/DX2 ! ! R6 R(2,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3716 1.5532 3.2251 estimate D2E/DX2 ! ! R8 R(3,10) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R9 R(3,11) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4148 1.5088 1.3162 estimate D2E/DX2 ! ! R11 R(4,12) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R12 R(4,13) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.41 1.3162 1.5088 estimate D2E/DX2 ! ! R14 R(5,14) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,15) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R16 R(6,16) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7285 64.1466 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8615 121.8623 112.7302 estimate D2E/DX2 ! ! A3 A(2,1,8) 119.7944 121.8246 112.8566 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.9513 98.0648 111.1824 estimate D2E/DX2 ! ! A5 A(6,1,8) 110.2827 108.851 112.3141 estimate D2E/DX2 ! ! A6 A(7,1,8) 115.12 116.3127 107.7302 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8119 124.8019 124.8019 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.6364 119.6774 115.5122 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.5481 115.5122 119.6774 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4722 100.0 64.1466 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.0057 112.7302 121.8623 estimate D2E/DX2 ! ! A12 A(2,3,11) 118.9212 112.8566 121.8246 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.309 111.1824 98.0648 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.9048 112.3141 108.851 estimate D2E/DX2 ! ! A15 A(10,3,11) 111.5044 107.7302 116.3127 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4722 100.0 64.1466 estimate D2E/DX2 ! ! A17 A(3,4,12) 109.9048 112.3141 108.851 estimate D2E/DX2 ! ! A18 A(3,4,13) 109.309 111.1824 98.0648 estimate D2E/DX2 ! ! A19 A(5,4,12) 118.9212 112.8566 121.8246 estimate D2E/DX2 ! ! A20 A(5,4,13) 120.0057 112.7302 121.8623 estimate D2E/DX2 ! ! A21 A(12,4,13) 111.5044 107.7302 116.3127 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8119 124.8019 124.8019 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.5481 115.5122 119.6774 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.6364 119.6774 115.5122 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7285 64.1466 100.0 estimate D2E/DX2 ! ! A26 A(1,6,15) 110.2827 108.851 112.3141 estimate D2E/DX2 ! ! A27 A(1,6,16) 98.9513 98.0648 111.1824 estimate D2E/DX2 ! ! A28 A(5,6,15) 119.7944 121.8246 112.8566 estimate D2E/DX2 ! ! A29 A(5,6,16) 120.8615 121.8623 112.7302 estimate D2E/DX2 ! ! A30 A(15,6,16) 115.12 116.3127 107.7302 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2081 95.8436 114.6261 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -74.083 -83.0451 -64.3041 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.2663 179.0888 -127.2307 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 21.4426 0.2001 53.8391 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -3.48 -1.1545 -4.8934 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 177.2289 179.9568 176.1764 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -118.7886 -116.9837 -119.9149 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 120.1224 121.5867 119.2824 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1224 -121.5867 -119.2824 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 121.089 121.4296 120.8028 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 118.7886 116.9837 119.9149 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -121.089 -121.4296 -120.8028 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.5828 -114.6261 -95.8436 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 146.4275 127.2307 -179.0888 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 3.0401 4.8934 1.1545 estimate D2E/DX2 ! ! D19 D(9,2,3,4) 73.7089 64.3041 83.0451 estimate D2E/DX2 ! ! D20 D(9,2,3,10) -34.2808 -53.8391 -0.2001 estimate D2E/DX2 ! ! D21 D(9,2,3,11) -177.6682 -176.1764 -179.9568 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 118.0963 119.9149 116.9837 estimate D2E/DX2 ! ! D24 D(2,3,4,13) -119.2223 -119.2824 -121.5867 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 119.2223 119.2824 121.5867 estimate D2E/DX2 ! ! D26 D(10,3,4,12) -122.6814 -120.8028 -121.4296 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) -118.0963 -119.9149 -116.9837 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(11,3,4,13) 122.6814 120.8028 121.4296 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.5828 114.6261 95.8436 estimate D2E/DX2 ! ! D32 D(3,4,5,14) -73.7089 -64.3041 -83.0451 estimate D2E/DX2 ! ! D33 D(12,4,5,6) -3.0401 -4.8934 -1.1545 estimate D2E/DX2 ! ! D34 D(12,4,5,14) 177.6682 176.1764 179.9568 estimate D2E/DX2 ! ! D35 D(13,4,5,6) -146.4275 -127.2307 179.0888 estimate D2E/DX2 ! ! D36 D(13,4,5,14) 34.2808 53.8391 0.2001 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2081 -95.8436 -114.6261 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 3.48 1.1545 4.8934 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 159.2663 -179.0888 127.2307 estimate D2E/DX2 ! ! D40 D(14,5,6,1) 74.083 83.0451 64.3041 estimate D2E/DX2 ! ! D41 D(14,5,6,15) -177.2289 -179.9568 -176.1764 estimate D2E/DX2 ! ! D42 D(14,5,6,16) -21.4426 -0.2001 -53.8391 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 -1.374512 -1.306734 -1.321897 2 6 0 -2.069652 -0.080060 -1.332093 3 6 0 -1.605858 1.116101 -0.735661 4 6 0 -3.259491 0.584607 0.879145 5 6 0 -3.464814 -0.528480 0.030311 6 6 0 -3.052545 -1.846071 0.316735 7 1 0 -1.595621 -2.074520 -2.047699 8 1 0 -0.390152 -1.361917 -0.881729 9 1 0 -3.029237 -0.053704 -1.820250 10 1 0 -1.839340 2.069273 -1.185241 11 1 0 -0.630132 1.124899 -0.273452 12 1 0 -2.796381 0.428645 1.841933 13 1 0 -3.990715 1.377799 0.915620 14 1 0 -3.963103 -0.353858 -0.908312 15 1 0 -2.590128 -2.069011 1.266591 16 1 0 -3.507868 -2.689136 -0.180352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409983 0.000000 3 C 2.503463 1.414792 0.000000 4 C 3.460477 2.597513 2.371621 0.000000 5 C 2.608353 2.000925 2.597513 1.414792 0.000000 6 C 2.406615 2.608353 3.460477 2.503463 1.409983 7 H 1.079432 2.171328 3.449872 4.290202 3.194096 8 H 1.079702 2.160255 2.764028 3.888796 3.313605 9 H 2.134609 1.076939 2.137940 2.783378 1.959519 10 H 3.410596 2.166620 1.079432 2.912517 3.296673 11 H 2.750669 2.155195 1.079702 2.921289 3.295657 12 H 3.878540 3.295657 2.921289 1.079702 2.155195 13 H 4.365515 3.296673 2.912517 1.079432 2.166620 14 H 2.789235 1.959519 2.783378 2.137940 1.076939 15 H 2.959570 3.313605 3.888796 2.764028 2.160255 16 H 2.786641 3.194096 4.290202 3.449872 2.171328 6 7 8 9 10 6 C 0.000000 7 H 2.786641 0.000000 8 H 2.959570 1.822208 0.000000 9 H 2.789235 2.488109 3.091441 0.000000 10 H 4.365515 4.239605 3.737021 2.515179 0.000000 11 H 3.878540 3.783703 2.571351 3.088268 1.784765 12 H 2.750669 4.778796 4.051466 3.701144 3.573705 13 H 3.410596 5.141619 4.868322 3.233980 3.085477 14 H 2.134609 3.140677 3.712528 1.339340 3.233980 15 H 1.079702 3.460288 3.155179 3.712528 4.868322 16 H 1.079432 2.742522 3.460288 3.140677 5.141619 11 12 13 14 15 11 H 0.000000 12 H 3.106809 0.000000 13 H 3.573705 1.784765 0.000000 14 H 3.701144 3.088268 2.515179 0.000000 15 H 4.051466 2.571351 3.737021 3.091441 0.000000 16 H 4.778796 3.783703 4.239605 2.488109 1.822208 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 0.732164 1.029394 1.203307 2 6 0 -0.382924 0.190655 1.000462 3 6 0 -0.382924 -1.211944 1.185810 4 6 0 -0.382924 -1.211944 -1.185810 5 6 0 -0.382924 0.190655 -1.000462 6 6 0 0.732164 1.029394 -1.203307 7 1 0 0.605411 2.088119 1.371261 8 1 0 1.655468 0.613245 1.577589 9 1 0 -1.299424 0.649349 0.669670 10 1 0 -1.271988 -1.709279 1.542738 11 1 0 0.512642 -1.690059 1.553404 12 1 0 0.512642 -1.690059 -1.553404 13 1 0 -1.271988 -1.709279 -1.542738 14 1 0 -1.299424 0.649349 -0.669670 15 1 0 1.655468 0.613245 -1.577589 16 1 0 0.605411 2.088119 -1.371261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3210544 3.9208702 2.3855811 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 228.6560318297 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= 4.97D-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) = -231.440239704 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0015 ********************************************************************** 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 -- -11.17381 -11.17355 -11.17309 -11.17240 -11.16905 Alpha occ. eigenvalues -- -11.16819 -1.11052 -1.01778 -0.92898 -0.88008 Alpha occ. eigenvalues -- -0.81989 -0.71531 -0.66650 -0.61309 -0.60520 Alpha occ. eigenvalues -- -0.56926 -0.54027 -0.53874 -0.51151 -0.49115 Alpha occ. eigenvalues -- -0.45373 -0.27213 -0.24859 Alpha virt. eigenvalues -- 0.10734 0.11271 0.24318 0.29486 0.31175 Alpha virt. eigenvalues -- 0.31978 0.34901 0.35040 0.36259 0.36612 Alpha virt. eigenvalues -- 0.37154 0.39931 0.48482 0.50201 0.54436 Alpha virt. eigenvalues -- 0.58009 0.62538 0.82513 0.85922 0.95222 Alpha virt. eigenvalues -- 0.96849 0.98171 1.02393 1.03004 1.04022 Alpha virt. eigenvalues -- 1.04679 1.07244 1.11023 1.16495 1.23108 Alpha virt. eigenvalues -- 1.23359 1.26078 1.26843 1.31678 1.32260 Alpha virt. eigenvalues -- 1.36000 1.36222 1.36977 1.37552 1.38240 Alpha virt. eigenvalues -- 1.45051 1.45669 1.60612 1.62652 1.73078 Alpha virt. eigenvalues -- 1.77818 1.83153 2.06946 2.13525 2.38695 Alpha virt. eigenvalues -- 3.02371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280811 0.497629 -0.074948 -0.004462 -0.064068 -0.008816 2 C 0.497629 5.854293 0.439579 -0.060036 -0.503001 -0.064068 3 C -0.074948 0.439579 5.259155 0.071848 -0.060036 -0.004462 4 C -0.004462 -0.060036 0.071848 5.259155 0.439579 -0.074948 5 C -0.064068 -0.503001 -0.060036 0.439579 5.854293 0.497629 6 C -0.008816 -0.064068 -0.004462 -0.074948 0.497629 5.280811 7 H 0.391561 -0.049197 0.002067 -0.000028 0.000877 -0.001290 8 H 0.396123 -0.051938 0.000304 0.000110 0.001139 -0.000456 9 H -0.044338 0.420221 -0.044153 0.001357 -0.039439 0.001744 10 H 0.002041 -0.048459 0.390939 -0.002178 0.000393 -0.000015 11 H 0.000058 -0.053775 0.394338 -0.001666 0.001309 0.000178 12 H 0.000178 0.001309 -0.001666 0.394338 -0.053775 0.000058 13 H -0.000015 0.000393 -0.002178 0.390939 -0.048459 0.002041 14 H 0.001744 -0.039439 0.001357 -0.044153 0.420221 -0.044338 15 H -0.000456 0.001139 0.000110 0.000304 -0.051938 0.396123 16 H -0.001290 0.000877 -0.000028 0.002067 -0.049197 0.391561 7 8 9 10 11 12 1 C 0.391561 0.396123 -0.044338 0.002041 0.000058 0.000178 2 C -0.049197 -0.051938 0.420221 -0.048459 -0.053775 0.001309 3 C 0.002067 0.000304 -0.044153 0.390939 0.394338 -0.001666 4 C -0.000028 0.000110 0.001357 -0.002178 -0.001666 0.394338 5 C 0.000877 0.001139 -0.039439 0.000393 0.001309 -0.053775 6 C -0.001290 -0.000456 0.001744 -0.000015 0.000178 0.000058 7 H 0.464649 -0.023689 -0.000882 -0.000052 0.000024 0.000001 8 H -0.023689 0.465548 0.001970 -0.000002 0.001579 -0.000016 9 H -0.000882 0.001970 0.481830 -0.001777 0.002177 -0.000072 10 H -0.000052 -0.000002 -0.001777 0.473313 -0.028536 0.000009 11 H 0.000024 0.001579 0.002177 -0.028536 0.476664 -0.000157 12 H 0.000001 -0.000016 -0.000072 0.000009 -0.000157 0.476664 13 H 0.000000 0.000001 0.000102 -0.000111 0.000009 -0.028536 14 H 0.000127 -0.000069 -0.020586 0.000102 -0.000072 0.002177 15 H 0.000004 -0.000148 -0.000069 0.000001 -0.000016 0.001579 16 H -0.000125 0.000004 0.000127 0.000000 0.000001 0.000024 13 14 15 16 1 C -0.000015 0.001744 -0.000456 -0.001290 2 C 0.000393 -0.039439 0.001139 0.000877 3 C -0.002178 0.001357 0.000110 -0.000028 4 C 0.390939 -0.044153 0.000304 0.002067 5 C -0.048459 0.420221 -0.051938 -0.049197 6 C 0.002041 -0.044338 0.396123 0.391561 7 H 0.000000 0.000127 0.000004 -0.000125 8 H 0.000001 -0.000069 -0.000148 0.000004 9 H 0.000102 -0.020586 -0.000069 0.000127 10 H -0.000111 0.000102 0.000001 0.000000 11 H 0.000009 -0.000072 -0.000016 0.000001 12 H -0.028536 0.002177 0.001579 0.000024 13 H 0.473313 -0.001777 -0.000002 -0.000052 14 H -0.001777 0.481830 0.001970 -0.000882 15 H -0.000002 0.001970 0.465548 -0.023689 16 H -0.000052 -0.000882 -0.023689 0.464649 Mulliken charges: 1 1 C -0.371754 2 C -0.345525 3 C -0.372223 4 C -0.372223 5 C -0.345525 6 C -0.371754 7 H 0.215953 8 H 0.209540 9 H 0.241790 10 H 0.214333 11 H 0.207885 12 H 0.207885 13 H 0.214333 14 H 0.241790 15 H 0.209540 16 H 0.215953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053739 2 C -0.103735 3 C 0.049995 4 C 0.049995 5 C -0.103735 6 C 0.053739 Electronic spatial extent (au): = 591.8310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2049 Y= 0.2848 Z= 0.0000 Tot= 0.3509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6280 YY= -36.9707 ZZ= -43.0893 XY= -0.0629 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2680 YY= 1.9253 ZZ= -4.1933 XY= -0.0629 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9248 YYY= 4.8878 ZZZ= 0.0000 XYY= -0.2766 XXY= -1.3219 XXZ= 0.0000 XZZ= 4.3724 YZZ= -4.6356 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.2895 YYYY= -283.8958 ZZZZ= -412.4413 XXXY= -48.8021 XXXZ= 0.0000 YYYX= -46.5069 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6844 XXZZ= -79.6099 YYZZ= -99.6443 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.0041 N-N= 2.286560318297D+02 E-N=-9.952613389788D+02 KE= 2.310944136577D+02 Symmetry A' KE= 1.150308758484D+02 Symmetry A" KE= 1.160635378093D+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 -0.009057841 0.056803969 -0.014784084 2 6 0.136330741 0.010582147 -0.096808888 3 6 -0.002749522 -0.028234551 -0.012058643 4 6 -0.002701988 -0.028219273 -0.012105061 5 6 -0.091456959 -0.062631118 0.125630337 6 6 -0.032040515 0.049417106 0.007658954 7 1 -0.009331703 0.000440218 0.010194265 8 1 -0.006667996 0.000826264 0.003803089 9 1 0.042838593 0.011227059 -0.030797246 10 1 -0.016037265 -0.003808046 0.009308851 11 1 -0.005424011 -0.006085570 0.004291748 12 1 0.005826878 -0.002469421 -0.006694970 13 1 0.009585317 0.004427311 -0.015712111 14 1 -0.031565969 -0.012687318 0.041860290 15 1 0.003168398 0.003987781 -0.005802346 16 1 0.009283841 0.006423442 -0.007984185 ------------------------------------------------------------------- Cartesian Forces: Max 0.136330741 RMS 0.038811065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104960879 RMS 0.031766912 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 --- 0.00753 0.01811 0.01925 0.01925 0.03304 Eigenvalues --- 0.03359 0.03874 0.04299 0.05173 0.05191 Eigenvalues --- 0.05216 0.05319 0.05657 0.06086 0.07336 Eigenvalues --- 0.07617 0.07683 0.07999 0.08241 0.08803 Eigenvalues --- 0.08815 0.10245 0.10368 0.12374 0.15991 Eigenvalues --- 0.15999 0.17496 0.21965 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36061 0.36063 0.36063 Eigenvalues --- 0.36063 0.36367 0.36367 0.38794 0.41463 Eigenvalues --- 0.42616 0.437591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D15 D11 D12 1 0.22668 0.22560 0.22333 0.22333 0.22106 D26 D30 D27 D23 D28 1 0.22001 0.22001 0.21334 0.19995 0.19995 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06664 -0.06664 0.01838 0.05657 2 R2 -0.57843 0.57843 0.00000 0.01811 3 R3 0.00420 -0.00420 0.02517 0.01925 4 R4 0.00349 -0.00349 0.00000 0.01925 5 R5 -0.06665 0.06665 0.00000 0.03304 6 R6 0.00000 0.00000 -0.06472 0.03359 7 R7 0.57843 -0.57843 0.00000 0.03874 8 R8 -0.00420 0.00420 0.06586 0.04299 9 R9 -0.00349 0.00349 0.00974 0.05173 10 R10 -0.06665 0.06665 0.00000 0.05191 11 R11 -0.00349 0.00349 0.00000 0.05216 12 R12 -0.00420 0.00420 -0.00340 0.05319 13 R13 0.06664 -0.06664 0.00000 0.00753 14 R14 0.00000 0.00000 0.00403 0.06086 15 R15 0.00349 -0.00349 0.00000 0.07336 16 R16 0.00420 -0.00420 -0.00811 0.07617 17 A1 0.11296 -0.11296 0.00342 0.07683 18 A2 -0.01872 0.01872 0.00000 0.07999 19 A3 -0.02507 0.02507 -0.00121 0.08241 20 A4 0.03635 -0.03635 0.00310 0.08803 21 A5 0.00801 -0.00801 0.00000 0.08815 22 A6 -0.02087 0.02087 0.00000 0.10245 23 A7 0.00007 -0.00007 -0.07504 0.10368 24 A8 -0.01328 0.01328 0.00000 0.12374 25 A9 0.01321 -0.01321 0.00049 0.15991 26 A10 -0.11277 0.11277 0.00000 0.15999 27 A11 0.03857 -0.03857 0.00000 0.17496 28 A12 0.02992 -0.02992 0.05019 0.21965 29 A13 -0.03850 0.03850 -0.00077 0.36029 30 A14 -0.00908 0.00908 0.00000 0.36030 31 A15 0.02868 -0.02868 -0.00384 0.36030 32 A16 -0.11277 0.11277 0.00000 0.36030 33 A17 -0.00908 0.00908 0.00069 0.36061 34 A18 -0.03850 0.03850 0.00000 0.36063 35 A19 0.02992 -0.02992 -0.00451 0.36063 36 A20 0.03857 -0.03857 0.00000 0.36063 37 A21 0.02868 -0.02868 -0.00454 0.36367 38 A22 0.00007 -0.00007 -0.01631 0.36367 39 A23 0.01321 -0.01321 0.00000 0.38794 40 A24 -0.01328 0.01328 0.00000 0.41463 41 A25 0.11296 -0.11296 -0.00945 0.42616 42 A26 0.00801 -0.00801 -0.06468 0.43759 43 A27 0.03635 -0.03635 0.000001000.00000 44 A28 -0.02507 0.02507 0.000001000.00000 45 A29 -0.01872 0.01872 0.000001000.00000 46 A30 -0.02087 0.02087 0.000001000.00000 47 D1 0.05676 -0.05676 0.000001000.00000 48 D2 0.05632 -0.05632 0.000001000.00000 49 D3 0.16711 -0.16711 0.000001000.00000 50 D4 0.16667 -0.16667 0.000001000.00000 51 D5 -0.01419 0.01419 0.000001000.00000 52 D6 -0.01464 0.01464 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01216 0.01216 0.000001000.00000 55 D9 -0.01075 0.01075 0.000001000.00000 56 D10 0.01075 -0.01075 0.000001000.00000 57 D11 -0.00141 0.00141 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01216 -0.01216 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00141 -0.00141 0.000001000.00000 62 D16 0.05699 -0.05699 0.000001000.00000 63 D17 0.16324 -0.16324 0.000001000.00000 64 D18 -0.01272 0.01272 0.000001000.00000 65 D19 0.05726 -0.05726 0.000001000.00000 66 D20 0.16352 -0.16352 0.000001000.00000 67 D21 -0.01245 0.01245 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00687 0.00687 0.000001000.00000 70 D24 -0.00225 0.00225 0.000001000.00000 71 D25 0.00225 -0.00225 0.000001000.00000 72 D26 -0.00463 0.00463 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00687 -0.00687 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00463 -0.00463 0.000001000.00000 77 D31 -0.05699 0.05699 0.000001000.00000 78 D32 -0.05726 0.05726 0.000001000.00000 79 D33 0.01272 -0.01272 0.000001000.00000 80 D34 0.01245 -0.01245 0.000001000.00000 81 D35 -0.16324 0.16324 0.000001000.00000 82 D36 -0.16352 0.16352 0.000001000.00000 83 D37 -0.05676 0.05676 0.000001000.00000 84 D38 0.01419 -0.01419 0.000001000.00000 85 D39 -0.16711 0.16711 0.000001000.00000 86 D40 -0.05632 0.05632 0.000001000.00000 87 D41 0.01464 -0.01464 0.000001000.00000 88 D42 -0.16667 0.16667 0.000001000.00000 RFO step: Lambda0=6.201821179D-02 Lambda=-1.07588489D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03353741 RMS(Int)= 0.00288300 Iteration 2 RMS(Cart)= 0.00407149 RMS(Int)= 0.00026923 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00026922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026922 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 -0.07798 0.00000 0.01562 0.01562 2.68010 R2 4.54784 0.10496 0.00000 -0.16485 -0.16491 4.38293 R3 2.03983 -0.00526 0.00000 0.00087 0.00087 2.04070 R4 2.04034 -0.00457 0.00000 0.00070 0.00070 2.04104 R5 2.67357 -0.05018 0.00000 -0.02749 -0.02750 2.64607 R6 2.03512 -0.02394 0.00000 -0.00256 -0.00256 2.03256 R7 4.48171 0.08134 0.00000 0.22729 0.22736 4.70907 R8 2.03983 -0.00377 0.00000 -0.00184 -0.00184 2.03799 R9 2.04034 -0.00311 0.00000 -0.00153 -0.00153 2.03881 R10 2.67357 -0.05018 0.00000 -0.02749 -0.02750 2.64607 R11 2.04034 -0.00311 0.00000 -0.00153 -0.00153 2.03881 R12 2.03983 -0.00377 0.00000 -0.00184 -0.00184 2.03799 R13 2.66448 -0.07798 0.00000 0.01562 0.01562 2.68010 R14 2.03512 -0.02394 0.00000 -0.00256 -0.00256 2.03256 R15 2.04034 -0.00457 0.00000 0.00070 0.00070 2.04104 R16 2.03983 -0.00526 0.00000 0.00087 0.00087 2.04070 A1 1.42643 0.03633 0.00000 0.04859 0.04850 1.47493 A2 2.10943 -0.00263 0.00000 -0.00718 -0.00830 2.10113 A3 2.09081 -0.00642 0.00000 -0.00995 -0.01033 2.08048 A4 1.72703 0.01321 0.00000 0.01540 0.01574 1.74276 A5 1.92480 -0.04796 0.00000 -0.00799 -0.00790 1.91689 A6 2.00922 0.00780 0.00000 -0.00599 -0.00636 2.00286 A7 2.17838 0.04623 0.00000 0.00586 0.00587 2.18425 A8 2.05314 -0.02356 0.00000 -0.00758 -0.00760 2.04555 A9 2.05160 -0.02294 0.00000 0.00164 0.00162 2.05322 A10 1.43941 0.04235 0.00000 -0.02784 -0.02786 1.41155 A11 2.09449 -0.00826 0.00000 0.01176 0.01121 2.10571 A12 2.07557 -0.00936 0.00000 0.00829 0.00770 2.08327 A13 1.90780 0.00814 0.00000 -0.01195 -0.01181 1.89599 A14 1.91820 -0.04764 0.00000 -0.01377 -0.01363 1.90457 A15 1.94612 0.01423 0.00000 0.01218 0.01174 1.95786 A16 1.43941 0.04235 0.00000 -0.02784 -0.02786 1.41155 A17 1.91820 -0.04764 0.00000 -0.01377 -0.01363 1.90457 A18 1.90780 0.00814 0.00000 -0.01195 -0.01181 1.89599 A19 2.07557 -0.00936 0.00000 0.00829 0.00770 2.08327 A20 2.09449 -0.00826 0.00000 0.01176 0.01121 2.10571 A21 1.94612 0.01423 0.00000 0.01218 0.01174 1.95786 A22 2.17838 0.04623 0.00000 0.00586 0.00587 2.18425 A23 2.05160 -0.02294 0.00000 0.00164 0.00162 2.05322 A24 2.05314 -0.02356 0.00000 -0.00758 -0.00760 2.04555 A25 1.42643 0.03633 0.00000 0.04859 0.04850 1.47493 A26 1.92480 -0.04796 0.00000 -0.00799 -0.00790 1.91689 A27 1.72703 0.01321 0.00000 0.01540 0.01574 1.74276 A28 2.09081 -0.00642 0.00000 -0.00995 -0.01033 2.08048 A29 2.10943 -0.00263 0.00000 -0.00718 -0.00830 2.10113 A30 2.00922 0.00780 0.00000 -0.00599 -0.00636 2.00286 D1 1.83623 -0.06547 0.00000 0.00026 0.00022 1.83644 D2 -1.29299 -0.03885 0.00000 0.00825 0.00821 -1.28478 D3 -2.77972 -0.02850 0.00000 0.04738 0.04717 -2.73255 D4 0.37424 -0.00188 0.00000 0.05537 0.05516 0.42940 D5 -0.06074 -0.03008 0.00000 -0.01711 -0.01699 -0.07773 D6 3.09323 -0.00346 0.00000 -0.00911 -0.00900 3.08423 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07325 -0.00379 0.00000 -0.00570 -0.00547 -2.07873 D9 2.09653 -0.00013 0.00000 -0.00372 -0.00322 2.09331 D10 -2.09653 0.00013 0.00000 0.00372 0.00322 -2.09331 D11 2.11340 -0.00365 0.00000 -0.00198 -0.00225 2.11115 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07325 0.00379 0.00000 0.00570 0.00547 2.07873 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11340 0.00365 0.00000 0.00198 0.00225 -2.11115 D16 -1.84277 0.06269 0.00000 0.03827 0.03821 -1.80456 D17 2.55564 0.02978 0.00000 0.06721 0.06739 2.62303 D18 0.05306 0.03058 0.00000 0.00792 0.00778 0.06084 D19 1.28646 0.03608 0.00000 0.03022 0.03012 1.31659 D20 -0.59831 0.00318 0.00000 0.05917 0.05930 -0.53901 D21 -3.10090 0.00398 0.00000 -0.00013 -0.00031 -3.10120 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06117 0.00236 0.00000 -0.00124 -0.00116 2.06001 D24 -2.08082 -0.00548 0.00000 -0.00282 -0.00287 -2.08369 D25 2.08082 0.00548 0.00000 0.00282 0.00287 2.08369 D26 -2.14119 0.00784 0.00000 0.00159 0.00171 -2.13948 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06117 -0.00236 0.00000 0.00124 0.00116 -2.06001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14119 -0.00784 0.00000 -0.00159 -0.00171 2.13948 D31 1.84277 -0.06269 0.00000 -0.03827 -0.03821 1.80456 D32 -1.28646 -0.03608 0.00000 -0.03022 -0.03012 -1.31659 D33 -0.05306 -0.03058 0.00000 -0.00792 -0.00778 -0.06084 D34 3.10090 -0.00398 0.00000 0.00013 0.00031 3.10120 D35 -2.55564 -0.02978 0.00000 -0.06721 -0.06739 -2.62303 D36 0.59831 -0.00318 0.00000 -0.05917 -0.05930 0.53901 D37 -1.83623 0.06547 0.00000 -0.00026 -0.00022 -1.83644 D38 0.06074 0.03008 0.00000 0.01711 0.01699 0.07773 D39 2.77972 0.02850 0.00000 -0.04738 -0.04717 2.73255 D40 1.29299 0.03885 0.00000 -0.00825 -0.00821 1.28478 D41 -3.09323 0.00346 0.00000 0.00911 0.00900 -3.08423 D42 -0.37424 0.00188 0.00000 -0.05537 -0.05516 -0.42940 Item Value Threshold Converged? Maximum Force 0.104961 0.000450 NO RMS Force 0.031767 0.000300 NO Maximum Displacement 0.090378 0.001800 NO RMS Displacement 0.036403 0.001200 NO Predicted change in Energy=-1.200405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399995 -1.320622 -1.288479 2 6 0 -2.054095 -0.063492 -1.345165 3 6 0 -1.568756 1.123787 -0.783487 4 6 0 -3.306278 0.565330 0.913238 5 6 0 -3.481973 -0.522427 0.049187 6 6 0 -3.017179 -1.840401 0.290733 7 1 0 -1.611456 -2.080160 -2.026418 8 1 0 -0.418419 -1.384286 -0.842369 9 1 0 -3.006137 -0.026677 -1.844301 10 1 0 -1.810363 2.078680 -1.222659 11 1 0 -0.599732 1.127176 -0.309157 12 1 0 -2.830153 0.410296 1.868894 13 1 0 -4.028382 1.365787 0.943280 14 1 0 -3.993747 -0.344105 -0.879881 15 1 0 -2.546546 -2.068287 1.235789 16 1 0 -3.486336 -2.682766 -0.195559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418250 0.000000 3 C 2.501726 1.400239 0.000000 4 C 3.469624 2.657774 2.491933 0.000000 5 C 2.600211 2.047846 2.657774 1.400239 0.000000 6 C 2.319347 2.600211 3.469624 2.501726 1.418250 7 H 1.079892 2.174163 3.436856 4.302629 3.198985 8 H 1.080073 2.161651 2.759923 3.901652 3.305001 9 H 2.136100 1.075582 2.124843 2.836296 2.014319 10 H 3.424615 2.159471 1.078456 3.014970 3.343296 11 H 2.755214 2.146200 1.078892 3.022468 3.340197 12 H 3.874330 3.340197 3.022468 1.078892 2.146200 13 H 4.371036 3.343296 3.014970 1.078456 2.159471 14 H 2.801444 2.014319 2.836296 2.124843 1.075582 15 H 2.871500 3.305001 3.901652 2.759923 2.161651 16 H 2.720796 3.198985 4.302629 3.436856 2.174163 6 7 8 9 10 6 C 0.000000 7 H 2.720796 0.000000 8 H 2.871500 1.819217 0.000000 9 H 2.801444 2.488995 3.089216 0.000000 10 H 4.371036 4.240466 3.751568 2.499769 0.000000 11 H 3.874330 3.776185 2.573836 3.078771 1.790384 12 H 2.755214 4.781323 4.048200 3.742957 3.658029 13 H 3.424615 5.151232 4.876810 3.279413 3.181055 14 H 2.136100 3.162870 3.723755 1.416417 3.279413 15 H 1.080073 3.393601 3.052134 3.723755 4.876810 16 H 1.079892 2.688931 3.393601 3.162870 5.151232 11 12 13 14 15 11 H 0.000000 12 H 3.198843 0.000000 13 H 3.658029 1.790384 0.000000 14 H 3.742957 3.078771 2.499769 0.000000 15 H 4.048200 2.573836 3.751568 3.089216 0.000000 16 H 4.781323 3.776185 4.240466 2.488995 1.819217 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 0.740694 1.029281 1.159673 2 6 0 -0.387419 0.180537 1.023923 3 6 0 -0.387419 -1.201985 1.245966 4 6 0 -0.387419 -1.201985 -1.245966 5 6 0 -0.387419 0.180537 -1.023923 6 6 0 0.740694 1.029281 -1.159673 7 1 0 0.610688 2.085273 1.344466 8 1 0 1.669303 0.616973 1.526067 9 1 0 -1.309627 0.635217 0.708209 10 1 0 -1.277857 -1.703447 1.590528 11 1 0 0.512364 -1.681013 1.599422 12 1 0 0.512364 -1.681013 -1.599422 13 1 0 -1.277857 -1.703447 -1.590528 14 1 0 -1.309627 0.635217 -0.708209 15 1 0 1.669303 0.616973 -1.526067 16 1 0 0.610688 2.085273 -1.344466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3273075 3.8480403 2.3609694 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 227.9496545498 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= 5.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001103 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.462142296 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 -0.019411064 0.022469478 0.013104000 2 6 0.117612248 0.048209776 -0.075967755 3 6 0.010641054 -0.041828774 -0.042673140 4 6 -0.027151856 -0.053975797 -0.005767611 5 6 -0.083945267 -0.016572843 0.120857172 6 6 0.004883279 0.030277925 -0.010619910 7 1 -0.006771907 0.003230607 0.006771753 8 1 -0.006347982 0.001251426 0.002307644 9 1 0.034584655 0.008870514 -0.025846992 10 1 -0.018094678 -0.002578075 0.012467735 11 1 -0.005024668 -0.005173758 0.005165874 12 1 0.006382955 -0.001507233 -0.005973897 13 1 0.012143404 0.007140749 -0.017060355 14 1 -0.026357505 -0.010716911 0.033664241 15 1 0.001624441 0.003813844 -0.005477586 16 1 0.005232892 0.007089071 -0.004951172 ------------------------------------------------------------------- Cartesian Forces: Max 0.120857172 RMS 0.034955675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089540715 RMS 0.027176296 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 --- -0.15673 0.00741 0.01818 0.01925 0.01996 Eigenvalues --- 0.03309 0.03660 0.03957 0.05037 0.05044 Eigenvalues --- 0.05208 0.05467 0.05560 0.05947 0.07364 Eigenvalues --- 0.07678 0.07767 0.07940 0.08147 0.08521 Eigenvalues --- 0.08682 0.10272 0.10897 0.12306 0.15976 Eigenvalues --- 0.15997 0.17544 0.21753 0.35958 0.36030 Eigenvalues --- 0.36030 0.36030 0.36038 0.36061 0.36063 Eigenvalues --- 0.36063 0.36079 0.36367 0.37015 0.38900 Eigenvalues --- 0.41451 0.436541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D42 1 0.57164 -0.56958 -0.17238 0.17238 0.17223 D4 D17 D35 D20 D36 1 -0.17223 -0.17159 0.17159 -0.17147 0.17147 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06598 -0.06598 -0.02679 -0.15673 2 R2 -0.57164 0.57164 0.00000 0.00741 3 R3 0.00414 -0.00414 0.00000 0.01818 4 R4 0.00344 -0.00344 0.00000 0.01925 5 R5 -0.06568 0.06568 0.00909 0.01996 6 R6 0.00008 -0.00008 0.00000 0.03309 7 R7 0.56958 -0.56958 -0.02193 0.03660 8 R8 -0.00411 0.00411 0.00000 0.03957 9 R9 -0.00341 0.00341 0.02263 0.05037 10 R10 -0.06568 0.06568 0.00000 0.05044 11 R11 -0.00341 0.00341 0.05616 0.05208 12 R12 -0.00411 0.00411 0.00000 0.05467 13 R13 0.06598 -0.06598 0.02764 0.05560 14 R14 0.00008 -0.00008 -0.00215 0.05947 15 R15 0.00344 -0.00344 0.00000 0.07364 16 R16 0.00414 -0.00414 -0.00141 0.07678 17 A1 0.11094 -0.11094 0.00524 0.07767 18 A2 -0.02457 0.02457 0.00000 0.07940 19 A3 -0.02792 0.02792 -0.00459 0.08147 20 A4 0.04455 -0.04455 -0.00316 0.08521 21 A5 0.00861 -0.00861 0.00000 0.08682 22 A6 -0.02494 0.02494 0.00000 0.10272 23 A7 -0.00040 0.00040 -0.07444 0.10897 24 A8 -0.01284 0.01284 0.00000 0.12306 25 A9 0.01324 -0.01324 0.00113 0.15976 26 A10 -0.11153 0.11153 0.00000 0.15997 27 A11 0.03476 -0.03476 0.00000 0.17544 28 A12 0.02686 -0.02686 0.04047 0.21753 29 A13 -0.04511 0.04511 0.00161 0.35958 30 A14 -0.00748 0.00748 0.00000 0.36030 31 A15 0.02887 -0.02887 0.00000 0.36030 32 A16 -0.11153 0.11153 -0.00314 0.36030 33 A17 -0.00748 0.00748 -0.00118 0.36038 34 A18 -0.04511 0.04511 -0.00148 0.36061 35 A19 0.02686 -0.02686 0.00000 0.36063 36 A20 0.03476 -0.03476 0.00000 0.36063 37 A21 0.02887 -0.02887 -0.00594 0.36079 38 A22 -0.00040 0.00040 0.00000 0.36367 39 A23 0.01324 -0.01324 -0.02025 0.37015 40 A24 -0.01284 0.01284 0.00000 0.38900 41 A25 0.11094 -0.11094 0.00000 0.41451 42 A26 0.00861 -0.00861 -0.05804 0.43654 43 A27 0.04455 -0.04455 0.000001000.00000 44 A28 -0.02792 0.02792 0.000001000.00000 45 A29 -0.02457 0.02457 0.000001000.00000 46 A30 -0.02494 0.02494 0.000001000.00000 47 D1 0.05625 -0.05625 0.000001000.00000 48 D2 0.05610 -0.05610 0.000001000.00000 49 D3 0.17238 -0.17238 0.000001000.00000 50 D4 0.17223 -0.17223 0.000001000.00000 51 D5 -0.01296 0.01296 0.000001000.00000 52 D6 -0.01311 0.01311 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01084 0.01084 0.000001000.00000 55 D9 -0.00933 0.00933 0.000001000.00000 56 D10 0.00933 -0.00933 0.000001000.00000 57 D11 -0.00151 0.00151 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01084 -0.01084 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00151 -0.00151 0.000001000.00000 62 D16 0.05576 -0.05576 0.000001000.00000 63 D17 0.17159 -0.17159 0.000001000.00000 64 D18 -0.01289 0.01289 0.000001000.00000 65 D19 0.05563 -0.05563 0.000001000.00000 66 D20 0.17147 -0.17147 0.000001000.00000 67 D21 -0.01301 0.01301 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00587 0.00587 0.000001000.00000 70 D24 -0.00336 0.00336 0.000001000.00000 71 D25 0.00336 -0.00336 0.000001000.00000 72 D26 -0.00251 0.00251 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00587 -0.00587 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00251 -0.00251 0.000001000.00000 77 D31 -0.05576 0.05576 0.000001000.00000 78 D32 -0.05563 0.05563 0.000001000.00000 79 D33 0.01289 -0.01289 0.000001000.00000 80 D34 0.01301 -0.01301 0.000001000.00000 81 D35 -0.17159 0.17159 0.000001000.00000 82 D36 -0.17147 0.17147 0.000001000.00000 83 D37 -0.05625 0.05625 0.000001000.00000 84 D38 0.01296 -0.01296 0.000001000.00000 85 D39 -0.17238 0.17238 0.000001000.00000 86 D40 -0.05610 0.05610 0.000001000.00000 87 D41 0.01311 -0.01311 0.000001000.00000 88 D42 -0.17223 0.17223 0.000001000.00000 RFO step: Lambda0=4.453879833D-03 Lambda=-8.07988304D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06941356 RMS(Int)= 0.00300746 Iteration 2 RMS(Cart)= 0.00401637 RMS(Int)= 0.00043805 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00043801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043801 ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68010 -0.04415 0.00000 -0.03198 -0.03198 2.64813 R2 4.38293 0.06419 0.00000 0.21772 0.21773 4.60066 R3 2.04070 -0.00557 0.00000 -0.00407 -0.00407 2.03663 R4 2.04104 -0.00489 0.00000 -0.00355 -0.00355 2.03749 R5 2.64607 -0.07061 0.00000 -0.03153 -0.03153 2.61454 R6 2.03256 -0.01831 0.00000 -0.01171 -0.01171 2.02085 R7 4.70907 0.08954 0.00000 0.09716 0.09715 4.80622 R8 2.03799 -0.00331 0.00000 -0.00164 -0.00164 2.03635 R9 2.03881 -0.00226 0.00000 -0.00105 -0.00105 2.03776 R10 2.64607 -0.07061 0.00000 -0.03153 -0.03153 2.61454 R11 2.03881 -0.00226 0.00000 -0.00105 -0.00105 2.03776 R12 2.03799 -0.00331 0.00000 -0.00164 -0.00164 2.03635 R13 2.68010 -0.04415 0.00000 -0.03198 -0.03198 2.64813 R14 2.03256 -0.01831 0.00000 -0.01171 -0.01171 2.02085 R15 2.04104 -0.00489 0.00000 -0.00355 -0.00355 2.03749 R16 2.04070 -0.00557 0.00000 -0.00407 -0.00407 2.03663 A1 1.47493 0.03633 0.00000 0.04228 0.04157 1.51650 A2 2.10113 -0.00432 0.00000 -0.00252 -0.00290 2.09823 A3 2.08048 -0.00644 0.00000 -0.00532 -0.00450 2.07598 A4 1.74276 0.00998 0.00000 0.00753 0.00783 1.75059 A5 1.91689 -0.04084 0.00000 -0.05620 -0.05610 1.86079 A6 2.00286 0.00754 0.00000 0.01023 0.00991 2.01278 A7 2.18425 0.03560 0.00000 0.02616 0.02602 2.21027 A8 2.04555 -0.01694 0.00000 -0.01048 -0.01083 2.03472 A9 2.05322 -0.01906 0.00000 -0.01644 -0.01678 2.03643 A10 1.41155 0.02958 0.00000 0.06550 0.06483 1.47638 A11 2.10571 -0.00470 0.00000 -0.00996 -0.01092 2.09479 A12 2.08327 -0.00611 0.00000 -0.01093 -0.00973 2.07353 A13 1.89599 0.00716 0.00000 0.01046 0.01089 1.90689 A14 1.90457 -0.04106 0.00000 -0.05521 -0.05514 1.84942 A15 1.95786 0.01195 0.00000 0.00846 0.00807 1.96592 A16 1.41155 0.02958 0.00000 0.06550 0.06483 1.47638 A17 1.90457 -0.04106 0.00000 -0.05521 -0.05514 1.84942 A18 1.89599 0.00716 0.00000 0.01046 0.01089 1.90689 A19 2.08327 -0.00611 0.00000 -0.01093 -0.00973 2.07353 A20 2.10571 -0.00470 0.00000 -0.00996 -0.01092 2.09479 A21 1.95786 0.01195 0.00000 0.00846 0.00807 1.96592 A22 2.18425 0.03560 0.00000 0.02616 0.02602 2.21027 A23 2.05322 -0.01906 0.00000 -0.01644 -0.01678 2.03643 A24 2.04555 -0.01694 0.00000 -0.01048 -0.01083 2.03472 A25 1.47493 0.03633 0.00000 0.04228 0.04157 1.51650 A26 1.91689 -0.04084 0.00000 -0.05620 -0.05610 1.86079 A27 1.74276 0.00998 0.00000 0.00753 0.00783 1.75059 A28 2.08048 -0.00644 0.00000 -0.00532 -0.00450 2.07598 A29 2.10113 -0.00432 0.00000 -0.00252 -0.00290 2.09823 A30 2.00286 0.00754 0.00000 0.01023 0.00991 2.01278 D1 1.83644 -0.05428 0.00000 -0.10669 -0.10690 1.72954 D2 -1.28478 -0.03028 0.00000 -0.06101 -0.06098 -1.34576 D3 -2.73255 -0.02163 0.00000 -0.07346 -0.07377 -2.80633 D4 0.42940 0.00237 0.00000 -0.02779 -0.02785 0.40155 D5 -0.07773 -0.02700 0.00000 -0.06520 -0.06527 -0.14300 D6 3.08423 -0.00301 0.00000 -0.01952 -0.01935 3.06488 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07873 -0.00248 0.00000 -0.00441 -0.00368 -2.08241 D9 2.09331 0.00078 0.00000 0.00349 0.00391 2.09722 D10 -2.09331 -0.00078 0.00000 -0.00349 -0.00391 -2.09722 D11 2.11115 -0.00326 0.00000 -0.00790 -0.00759 2.10356 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07873 0.00248 0.00000 0.00441 0.00368 2.08241 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11115 0.00326 0.00000 0.00790 0.00759 -2.10356 D16 -1.80456 0.05674 0.00000 0.09479 0.09496 -1.70960 D17 2.62303 0.03158 0.00000 0.04533 0.04569 2.66872 D18 0.06084 0.02556 0.00000 0.06674 0.06670 0.12754 D19 1.31659 0.03267 0.00000 0.04901 0.04906 1.36565 D20 -0.53901 0.00751 0.00000 -0.00045 -0.00021 -0.53921 D21 -3.10120 0.00149 0.00000 0.02095 0.02081 -3.08040 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06001 0.00251 0.00000 0.00842 0.00723 2.06725 D24 -2.08369 -0.00385 0.00000 -0.00897 -0.00988 -2.09357 D25 2.08369 0.00385 0.00000 0.00897 0.00988 2.09357 D26 -2.13948 0.00637 0.00000 0.01739 0.01711 -2.12237 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06001 -0.00251 0.00000 -0.00842 -0.00723 -2.06725 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.13948 -0.00637 0.00000 -0.01739 -0.01711 2.12237 D31 1.80456 -0.05674 0.00000 -0.09479 -0.09496 1.70960 D32 -1.31659 -0.03267 0.00000 -0.04901 -0.04906 -1.36565 D33 -0.06084 -0.02556 0.00000 -0.06674 -0.06670 -0.12754 D34 3.10120 -0.00149 0.00000 -0.02095 -0.02081 3.08040 D35 -2.62303 -0.03158 0.00000 -0.04533 -0.04569 -2.66872 D36 0.53901 -0.00751 0.00000 0.00045 0.00021 0.53921 D37 -1.83644 0.05428 0.00000 0.10669 0.10690 -1.72954 D38 0.07773 0.02700 0.00000 0.06520 0.06527 0.14300 D39 2.73255 0.02163 0.00000 0.07346 0.07377 2.80633 D40 1.28478 0.03028 0.00000 0.06101 0.06098 1.34576 D41 -3.08423 0.00301 0.00000 0.01952 0.01935 -3.06488 D42 -0.42940 -0.00237 0.00000 0.02779 0.02785 -0.40155 Item Value Threshold Converged? Maximum Force 0.089541 0.000450 NO RMS Force 0.027176 0.000300 NO Maximum Displacement 0.271671 0.001800 NO RMS Displacement 0.071352 0.001200 NO Predicted change in Energy=-9.031903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365016 -1.300670 -1.330702 2 6 0 -1.970937 -0.040618 -1.424776 3 6 0 -1.553898 1.124375 -0.805831 4 6 0 -3.327267 0.554397 0.925899 5 6 0 -3.562413 -0.552134 0.129332 6 6 0 -3.062537 -1.846271 0.326962 7 1 0 -1.568438 -2.057026 -2.071017 8 1 0 -0.411377 -1.385385 -0.834817 9 1 0 -2.879394 0.012755 -1.986421 10 1 0 -1.782224 2.080718 -1.246826 11 1 0 -0.613416 1.124474 -0.278284 12 1 0 -2.800373 0.421564 1.857323 13 1 0 -4.051187 1.351450 0.968862 14 1 0 -4.137509 -0.391615 -0.757847 15 1 0 -2.538837 -2.069172 1.242690 16 1 0 -3.534724 -2.689010 -0.150899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401329 0.000000 3 C 2.488375 1.383555 0.000000 4 C 3.519084 2.778371 2.543344 0.000000 5 C 2.742364 2.282477 2.778371 1.383555 0.000000 6 C 2.434566 2.742364 3.519084 2.488375 1.401329 7 H 1.077739 2.155350 3.423773 4.346782 3.328990 8 H 1.078195 2.142120 2.757733 3.919858 3.398959 9 H 2.109122 1.069387 2.094381 2.995926 2.293911 10 H 3.408062 2.137135 1.077590 3.072059 3.463351 11 H 2.748420 2.124794 1.078338 3.023248 3.416688 12 H 3.897415 3.416688 3.023248 1.078338 2.124794 13 H 4.420097 3.463351 3.072059 1.077590 2.137135 14 H 2.973426 2.293911 2.995926 2.094381 1.069387 15 H 2.931006 3.398959 3.919858 2.757733 2.142120 16 H 2.833206 3.328990 4.346782 3.423773 2.155350 6 7 8 9 10 6 C 0.000000 7 H 2.833206 0.000000 8 H 2.931006 1.821560 0.000000 9 H 2.973426 2.451481 3.061388 0.000000 10 H 4.420097 4.224443 3.750046 2.455046 0.000000 11 H 3.897415 3.774639 2.578749 3.047673 1.794043 12 H 2.748420 4.805511 4.027404 3.866230 3.664036 13 H 3.408062 5.198328 4.898137 3.449478 3.254120 14 H 2.109122 3.331386 3.857144 1.804372 3.449478 15 H 1.078195 3.452894 3.051177 3.857144 4.898137 16 H 1.077739 2.820025 3.452894 3.331386 5.198328 11 12 13 14 15 11 H 0.000000 12 H 3.136508 0.000000 13 H 3.664036 1.794043 0.000000 14 H 3.866230 3.047673 2.455046 0.000000 15 H 4.027404 2.578749 3.750046 3.061388 0.000000 16 H 4.805511 3.774639 4.224443 2.451481 1.821560 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 0.730121 1.027303 1.217283 2 6 0 -0.383505 0.180085 1.141238 3 6 0 -0.383505 -1.197307 1.271672 4 6 0 -0.383505 -1.197307 -1.271672 5 6 0 -0.383505 0.180085 -1.141238 6 6 0 0.730121 1.027303 -1.217283 7 1 0 0.599035 2.079535 1.410012 8 1 0 1.678150 0.616582 1.525589 9 1 0 -1.319003 0.639743 0.902186 10 1 0 -1.264934 -1.705227 1.627060 11 1 0 0.528089 -1.691118 1.568254 12 1 0 0.528089 -1.691118 -1.568254 13 1 0 -1.264934 -1.705227 -1.627060 14 1 0 -1.319003 0.639743 -0.902186 15 1 0 1.678150 0.616582 -1.525589 16 1 0 0.599035 2.079535 -1.410012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3570878 3.5256489 2.2443653 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7001675918 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= 5.43D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001729 Ang= -0.20 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) = -231.525426868 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0022 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 -0.015227410 0.022238272 0.011235878 2 6 0.063974231 0.015075894 -0.039421700 3 6 0.009713958 -0.024667856 -0.018618967 4 6 -0.009700982 -0.030908013 0.000340109 5 6 -0.040373166 -0.018462412 0.062475612 6 6 0.003297462 0.028192352 -0.006854028 7 1 -0.006731655 0.000987415 0.007068789 8 1 -0.004805941 -0.000949333 0.002616935 9 1 0.007981049 0.003027601 -0.012503010 10 1 -0.016205970 -0.001966755 0.011108164 11 1 -0.004691187 -0.002815023 0.005305324 12 1 0.005787437 0.000552913 -0.004927261 13 1 0.010713673 0.006685490 -0.015179404 14 1 -0.012597136 -0.003586435 0.007591998 15 1 0.002648551 0.001446616 -0.004662524 16 1 0.006217085 0.005149271 -0.005575913 ------------------------------------------------------------------- Cartesian Forces: Max 0.063974231 RMS 0.018908232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031930853 RMS 0.012363632 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17268 0.00680 0.01823 0.01932 0.02045 Eigenvalues --- 0.02903 0.03277 0.04365 0.05175 0.05447 Eigenvalues --- 0.05678 0.05711 0.05994 0.07085 0.07247 Eigenvalues --- 0.07735 0.07892 0.07925 0.08267 0.08318 Eigenvalues --- 0.08466 0.10231 0.12240 0.15915 0.15967 Eigenvalues --- 0.16165 0.17758 0.32396 0.36014 0.36030 Eigenvalues --- 0.36030 0.36030 0.36054 0.36061 0.36063 Eigenvalues --- 0.36063 0.36367 0.36368 0.39223 0.39611 Eigenvalues --- 0.41615 0.497411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D42 1 0.57562 -0.57274 -0.17045 0.17045 0.16973 D4 D17 D35 D20 D36 1 -0.16973 -0.16796 0.16796 -0.16782 0.16782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06624 -0.06624 -0.01173 -0.17268 2 R2 -0.57562 0.57562 0.00000 0.00680 3 R3 0.00418 -0.00418 0.00000 0.01823 4 R4 0.00347 -0.00347 0.00000 0.01932 5 R5 -0.06578 0.06578 0.00044 0.02045 6 R6 0.00011 -0.00011 -0.01802 0.02903 7 R7 0.57274 -0.57274 0.00000 0.03277 8 R8 -0.00413 0.00413 0.00000 0.04365 9 R9 -0.00343 0.00343 0.01135 0.05175 10 R10 -0.06578 0.06578 0.00000 0.05447 11 R11 -0.00343 0.00343 0.00451 0.05678 12 R12 -0.00413 0.00413 0.00000 0.05711 13 R13 0.06624 -0.06624 -0.00198 0.05994 14 R14 0.00011 -0.00011 0.00155 0.07085 15 R15 0.00347 -0.00347 0.00000 0.07247 16 R16 0.00418 -0.00418 0.00000 0.07735 17 A1 0.11100 -0.11100 -0.00427 0.07892 18 A2 -0.02734 0.02734 0.00276 0.07925 19 A3 -0.02547 0.02547 -0.00055 0.08267 20 A4 0.04438 -0.04438 0.00000 0.08318 21 A5 0.00828 -0.00828 -0.00824 0.08466 22 A6 -0.02336 0.02336 0.00000 0.10231 23 A7 -0.00042 0.00042 0.00000 0.12240 24 A8 -0.01270 0.01270 0.00830 0.15915 25 A9 0.01314 -0.01314 0.00000 0.15967 26 A10 -0.11160 0.11160 -0.01941 0.16165 27 A11 0.04003 -0.04003 0.00000 0.17758 28 A12 0.02607 -0.02607 0.01443 0.32396 29 A13 -0.04527 0.04527 -0.00245 0.36014 30 A14 -0.00762 0.00762 -0.00165 0.36030 31 A15 0.02823 -0.02823 0.00000 0.36030 32 A16 -0.11160 0.11160 0.00000 0.36030 33 A17 -0.00762 0.00762 -0.00239 0.36054 34 A18 -0.04527 0.04527 0.00059 0.36061 35 A19 0.02607 -0.02607 0.00000 0.36063 36 A20 0.04003 -0.04003 0.00000 0.36063 37 A21 0.02823 -0.02823 0.00000 0.36367 38 A22 -0.00042 0.00042 0.00205 0.36368 39 A23 0.01314 -0.01314 0.00000 0.39223 40 A24 -0.01270 0.01270 -0.00377 0.39611 41 A25 0.11100 -0.11100 0.00000 0.41615 42 A26 0.00828 -0.00828 -0.04547 0.49741 43 A27 0.04438 -0.04438 0.000001000.00000 44 A28 -0.02547 0.02547 0.000001000.00000 45 A29 -0.02734 0.02734 0.000001000.00000 46 A30 -0.02336 0.02336 0.000001000.00000 47 D1 0.05579 -0.05579 0.000001000.00000 48 D2 0.05507 -0.05507 0.000001000.00000 49 D3 0.17045 -0.17045 0.000001000.00000 50 D4 0.16973 -0.16973 0.000001000.00000 51 D5 -0.01320 0.01320 0.000001000.00000 52 D6 -0.01392 0.01392 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00875 0.00875 0.000001000.00000 55 D9 -0.00609 0.00609 0.000001000.00000 56 D10 0.00609 -0.00609 0.000001000.00000 57 D11 -0.00266 0.00266 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00875 -0.00875 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00266 -0.00266 0.000001000.00000 62 D16 0.05489 -0.05489 0.000001000.00000 63 D17 0.16796 -0.16796 0.000001000.00000 64 D18 -0.01318 0.01318 0.000001000.00000 65 D19 0.05476 -0.05476 0.000001000.00000 66 D20 0.16782 -0.16782 0.000001000.00000 67 D21 -0.01332 0.01332 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00379 0.00379 0.000001000.00000 70 D24 0.00051 -0.00051 0.000001000.00000 71 D25 -0.00051 0.00051 0.000001000.00000 72 D26 -0.00430 0.00430 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00379 -0.00379 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00430 -0.00430 0.000001000.00000 77 D31 -0.05489 0.05489 0.000001000.00000 78 D32 -0.05476 0.05476 0.000001000.00000 79 D33 0.01318 -0.01318 0.000001000.00000 80 D34 0.01332 -0.01332 0.000001000.00000 81 D35 -0.16796 0.16796 0.000001000.00000 82 D36 -0.16782 0.16782 0.000001000.00000 83 D37 -0.05579 0.05579 0.000001000.00000 84 D38 0.01320 -0.01320 0.000001000.00000 85 D39 -0.17045 0.17045 0.000001000.00000 86 D40 -0.05507 0.05507 0.000001000.00000 87 D41 0.01392 -0.01392 0.000001000.00000 88 D42 -0.16973 0.16973 0.000001000.00000 RFO step: Lambda0=7.930336381D-04 Lambda=-1.73629525D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05819347 RMS(Int)= 0.00314914 Iteration 2 RMS(Cart)= 0.00330907 RMS(Int)= 0.00123361 Iteration 3 RMS(Cart)= 0.00001662 RMS(Int)= 0.00123355 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123355 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64813 -0.03125 0.00000 -0.02869 -0.02869 2.61944 R2 4.60066 0.01933 0.00000 0.00692 0.00672 4.60738 R3 2.03663 -0.00428 0.00000 -0.00683 -0.00683 2.02980 R4 2.03749 -0.00297 0.00000 -0.00397 -0.00397 2.03352 R5 2.61454 -0.03193 0.00000 -0.02101 -0.02102 2.59352 R6 2.02085 -0.00006 0.00000 0.01788 0.01788 2.03872 R7 4.80622 0.02944 0.00000 -0.09538 -0.09518 4.71104 R8 2.03635 -0.00286 0.00000 -0.00403 -0.00403 2.03232 R9 2.03776 -0.00150 0.00000 -0.00128 -0.00128 2.03649 R10 2.61454 -0.03193 0.00000 -0.02101 -0.02102 2.59352 R11 2.03776 -0.00150 0.00000 -0.00128 -0.00128 2.03649 R12 2.03635 -0.00286 0.00000 -0.00403 -0.00403 2.03232 R13 2.64813 -0.03125 0.00000 -0.02869 -0.02869 2.61944 R14 2.02085 -0.00006 0.00000 0.01788 0.01788 2.03872 R15 2.03749 -0.00297 0.00000 -0.00397 -0.00397 2.03352 R16 2.03663 -0.00428 0.00000 -0.00683 -0.00683 2.02980 A1 1.51650 0.01461 0.00000 0.03714 0.04038 1.55689 A2 2.09823 -0.00197 0.00000 0.00380 0.00382 2.10205 A3 2.07598 -0.00109 0.00000 0.01053 0.01039 2.08637 A4 1.75059 0.00224 0.00000 -0.04909 -0.05073 1.69986 A5 1.86079 -0.01932 0.00000 -0.04530 -0.04665 1.81414 A6 2.01278 0.00393 0.00000 0.01216 0.01021 2.02299 A7 2.21027 0.00349 0.00000 -0.05187 -0.05339 2.15688 A8 2.03472 -0.00254 0.00000 0.02201 0.02079 2.05551 A9 2.03643 -0.00171 0.00000 0.02459 0.02323 2.05967 A10 1.47638 0.01239 0.00000 0.05722 0.06037 1.53676 A11 2.09479 -0.00127 0.00000 0.00767 0.00821 2.10300 A12 2.07353 -0.00134 0.00000 0.00959 0.00999 2.08352 A13 1.90689 -0.00175 0.00000 -0.06328 -0.06587 1.84102 A14 1.84942 -0.02007 0.00000 -0.05124 -0.05248 1.79695 A15 1.96592 0.00742 0.00000 0.01623 0.01327 1.97919 A16 1.47638 0.01239 0.00000 0.05722 0.06037 1.53676 A17 1.84942 -0.02007 0.00000 -0.05124 -0.05248 1.79695 A18 1.90689 -0.00175 0.00000 -0.06328 -0.06587 1.84102 A19 2.07353 -0.00134 0.00000 0.00959 0.00999 2.08352 A20 2.09479 -0.00127 0.00000 0.00767 0.00821 2.10300 A21 1.96592 0.00742 0.00000 0.01623 0.01327 1.97919 A22 2.21027 0.00349 0.00000 -0.05187 -0.05339 2.15688 A23 2.03643 -0.00171 0.00000 0.02459 0.02323 2.05967 A24 2.03472 -0.00254 0.00000 0.02201 0.02079 2.05551 A25 1.51650 0.01461 0.00000 0.03714 0.04038 1.55689 A26 1.86079 -0.01932 0.00000 -0.04530 -0.04665 1.81414 A27 1.75059 0.00224 0.00000 -0.04909 -0.05073 1.69986 A28 2.07598 -0.00109 0.00000 0.01053 0.01039 2.08637 A29 2.09823 -0.00197 0.00000 0.00380 0.00382 2.10205 A30 2.01278 0.00393 0.00000 0.01216 0.01021 2.02299 D1 1.72954 -0.02611 0.00000 -0.10933 -0.10863 1.62091 D2 -1.34576 -0.01178 0.00000 -0.01152 -0.01165 -1.35742 D3 -2.80633 -0.01511 0.00000 -0.14439 -0.14355 -2.94988 D4 0.40155 -0.00077 0.00000 -0.04659 -0.04657 0.35498 D5 -0.14300 -0.01201 0.00000 -0.07940 -0.07934 -0.22234 D6 3.06488 0.00232 0.00000 0.01841 0.01764 3.08252 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08241 -0.00138 0.00000 -0.01786 -0.01730 -2.09971 D9 2.09722 0.00070 0.00000 0.00840 0.00773 2.10495 D10 -2.09722 -0.00070 0.00000 -0.00840 -0.00773 -2.10495 D11 2.10356 -0.00208 0.00000 -0.02626 -0.02503 2.07853 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08241 0.00138 0.00000 0.01786 0.01730 2.09971 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10356 0.00208 0.00000 0.02626 0.02503 -2.07853 D16 -1.70960 0.02721 0.00000 0.10095 0.09948 -1.61012 D17 2.66872 0.02220 0.00000 0.14043 0.13941 2.80813 D18 0.12754 0.01096 0.00000 0.07405 0.07374 0.20129 D19 1.36565 0.01283 0.00000 0.00297 0.00219 1.36784 D20 -0.53921 0.00782 0.00000 0.04245 0.04212 -0.49709 D21 -3.08040 -0.00342 0.00000 -0.02393 -0.02354 -3.10394 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06725 0.00106 0.00000 0.02324 0.02234 2.08958 D24 -2.09357 -0.00281 0.00000 -0.02228 -0.02106 -2.11462 D25 2.09357 0.00281 0.00000 0.02228 0.02106 2.11462 D26 -2.12237 0.00387 0.00000 0.04552 0.04339 -2.07898 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06725 -0.00106 0.00000 -0.02324 -0.02234 -2.08958 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.12237 -0.00387 0.00000 -0.04552 -0.04339 2.07898 D31 1.70960 -0.02721 0.00000 -0.10095 -0.09948 1.61012 D32 -1.36565 -0.01283 0.00000 -0.00297 -0.00219 -1.36784 D33 -0.12754 -0.01096 0.00000 -0.07405 -0.07374 -0.20129 D34 3.08040 0.00342 0.00000 0.02393 0.02354 3.10394 D35 -2.66872 -0.02220 0.00000 -0.14043 -0.13941 -2.80813 D36 0.53921 -0.00782 0.00000 -0.04245 -0.04212 0.49709 D37 -1.72954 0.02611 0.00000 0.10933 0.10863 -1.62091 D38 0.14300 0.01201 0.00000 0.07940 0.07934 0.22234 D39 2.80633 0.01511 0.00000 0.14439 0.14355 2.94988 D40 1.34576 0.01178 0.00000 0.01152 0.01165 1.35742 D41 -3.06488 -0.00232 0.00000 -0.01841 -0.01764 -3.08252 D42 -0.40155 0.00077 0.00000 0.04659 0.04657 -0.35498 Item Value Threshold Converged? Maximum Force 0.031931 0.000450 NO RMS Force 0.012364 0.000300 NO Maximum Displacement 0.185888 0.001800 NO RMS Displacement 0.059560 0.001200 NO Predicted change in Energy=-2.656980D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367644 -1.273952 -1.327209 2 6 0 -1.955013 -0.029086 -1.490650 3 6 0 -1.568888 1.089593 -0.795642 4 6 0 -3.307137 0.530902 0.901793 5 6 0 -3.628124 -0.566841 0.143176 6 6 0 -3.067644 -1.820349 0.332874 7 1 0 -1.583136 -2.071657 -2.013480 8 1 0 -0.441048 -1.356496 -0.786302 9 1 0 -2.853666 0.028635 -2.084788 10 1 0 -1.823717 2.070550 -1.155363 11 1 0 -0.656143 1.067431 -0.223139 12 1 0 -2.731367 0.400433 1.803359 13 1 0 -3.962312 1.383184 0.933018 14 1 0 -4.235161 -0.415391 -0.735732 15 1 0 -2.502621 -2.019106 1.226865 16 1 0 -3.475926 -2.680019 -0.165133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386148 0.000000 3 C 2.430927 1.372433 0.000000 4 C 3.462309 2.804569 2.492976 0.000000 5 C 2.787797 2.399556 2.804569 1.372433 0.000000 6 C 2.438119 2.787797 3.462309 2.430927 1.386148 7 H 1.074122 2.140967 3.387748 4.271336 3.331309 8 H 1.076092 2.133123 2.693596 3.824448 3.412469 9 H 2.116346 1.078846 2.106700 3.062283 2.432736 10 H 3.379826 2.130288 1.075459 2.966974 3.449336 11 H 2.684638 2.120377 1.077662 2.929352 3.411408 12 H 3.803125 3.411408 2.929352 1.077662 2.120377 13 H 4.347562 3.449336 2.966974 1.075459 2.130288 14 H 3.051167 2.432736 3.062283 2.106700 1.078846 15 H 2.892529 3.412469 3.824448 2.693596 2.133123 16 H 2.787884 3.331309 4.271336 3.387748 2.140967 6 7 8 9 10 6 C 0.000000 7 H 2.787884 0.000000 8 H 2.892529 1.822577 0.000000 9 H 3.051167 2.455720 3.070078 0.000000 10 H 4.347562 4.236995 3.713842 2.468611 0.000000 11 H 3.803125 3.730752 2.497767 3.061690 1.799589 12 H 2.684638 4.690194 3.877977 3.907797 3.516696 13 H 3.379826 5.126232 4.781339 3.488703 3.067147 14 H 2.116346 3.377735 3.909415 1.981323 3.488703 15 H 1.076092 3.368687 2.956684 3.909415 4.781339 16 H 1.074122 2.714617 3.368687 3.377735 5.126232 11 12 13 14 15 11 H 0.000000 12 H 2.976261 0.000000 13 H 3.516696 1.799589 0.000000 14 H 3.907797 3.061690 2.468611 0.000000 15 H 3.877977 2.497767 3.713842 3.070078 0.000000 16 H 4.690194 3.730752 4.236995 2.455720 1.822577 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 0.753689 0.975741 1.219060 2 6 0 -0.400238 0.207961 1.199778 3 6 0 -0.400238 -1.163677 1.246488 4 6 0 -0.400238 -1.163677 -1.246488 5 6 0 -0.400238 0.207961 -1.199778 6 6 0 0.753689 0.975741 -1.219060 7 1 0 0.697316 2.039436 1.357309 8 1 0 1.691921 0.516971 1.478342 9 1 0 -1.333164 0.707789 0.990661 10 1 0 -1.287151 -1.699942 1.533574 11 1 0 0.511797 -1.684404 1.488131 12 1 0 0.511797 -1.684404 -1.488131 13 1 0 -1.287151 -1.699942 -1.533574 14 1 0 -1.333164 0.707789 -0.990661 15 1 0 1.691921 0.516971 -1.478342 16 1 0 0.697316 2.039436 -1.357309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573638 3.4870295 2.2758842 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 225.4235312361 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000000 0.000000 0.015604 Ang= 1.79 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) = -231.554409854 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.016235692 0.010381495 0.005319515 2 6 0.041824407 0.002377535 -0.024862251 3 6 0.001727210 -0.004646061 -0.006139513 4 6 -0.004329758 -0.006592832 -0.000224762 5 6 -0.023193044 -0.018519729 0.038628585 6 6 0.001357410 0.016036095 -0.011860500 7 1 -0.003782962 -0.000329101 0.003875681 8 1 -0.003501518 -0.000738029 0.002252242 9 1 0.010680954 0.002162731 -0.005937914 10 1 -0.011885278 -0.001699560 0.007891496 11 1 -0.004142180 -0.002789122 0.003260607 12 1 0.003853053 -0.000219374 -0.004546897 13 1 0.007695431 0.004593878 -0.011229456 14 1 -0.006018551 -0.003204659 0.010369485 15 1 0.002272316 0.001117739 -0.003386023 16 1 0.003678203 0.002068993 -0.003410295 ------------------------------------------------------------------- Cartesian Forces: Max 0.041824407 RMS 0.011687471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019393020 RMS 0.007927990 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 --- -0.22047 0.00647 0.01196 0.01815 0.01968 Eigenvalues --- 0.02230 0.03481 0.04492 0.05446 0.05718 Eigenvalues --- 0.05749 0.05937 0.06400 0.07290 0.07304 Eigenvalues --- 0.07642 0.07820 0.08099 0.08128 0.08305 Eigenvalues --- 0.08514 0.09965 0.12610 0.15770 0.15770 Eigenvalues --- 0.16202 0.17604 0.32348 0.36025 0.36030 Eigenvalues --- 0.36030 0.36031 0.36060 0.36063 0.36063 Eigenvalues --- 0.36067 0.36367 0.38857 0.39315 0.40660 Eigenvalues --- 0.41489 0.495231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.56323 -0.56073 0.18606 0.18606 -0.17793 R5 D35 D17 D36 D20 1 -0.17793 -0.14760 0.14760 -0.13897 0.13897 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06551 0.18606 0.00111 -0.22047 2 R2 -0.57248 -0.56073 0.00000 0.00647 3 R3 0.00407 -0.00110 -0.03405 0.01196 4 R4 0.00339 -0.00099 0.00000 0.01815 5 R5 -0.06663 -0.17793 0.00000 0.01968 6 R6 0.00003 0.01974 0.01252 0.02230 7 R7 0.57500 0.56323 0.00000 0.03481 8 R8 -0.00422 -0.00249 0.00000 0.04492 9 R9 -0.00348 0.00091 -0.01721 0.05446 10 R10 -0.06663 -0.17793 0.00219 0.05718 11 R11 -0.00348 0.00091 0.00000 0.05749 12 R12 -0.00422 -0.00249 0.00000 0.05937 13 R13 0.06551 0.18606 0.00042 0.06400 14 R14 0.00003 0.01974 0.00220 0.07290 15 R15 0.00339 -0.00099 0.00000 0.07304 16 R16 0.00407 -0.00110 0.00000 0.07642 17 A1 0.11189 0.10991 0.00832 0.07820 18 A2 -0.02402 -0.02034 0.00000 0.08099 19 A3 -0.02219 -0.02705 -0.00075 0.08128 20 A4 0.04072 -0.00191 -0.00349 0.08305 21 A5 0.00830 0.02302 -0.00497 0.08514 22 A6 -0.01901 -0.00610 0.00000 0.09965 23 A7 -0.00023 -0.04471 0.00000 0.12610 24 A8 -0.01289 0.02419 0.00000 0.15770 25 A9 0.01293 0.01898 0.00902 0.15770 26 A10 -0.10951 -0.10908 -0.02215 0.16202 27 A11 0.03665 0.03211 0.00000 0.17604 28 A12 0.02313 0.03044 0.02089 0.32348 29 A13 -0.04166 -0.02055 -0.00309 0.36025 30 A14 -0.01103 -0.00278 0.00000 0.36030 31 A15 0.02375 0.00681 0.00000 0.36030 32 A16 -0.10951 -0.10908 -0.00043 0.36031 33 A17 -0.01103 -0.00278 -0.00050 0.36060 34 A18 -0.04166 -0.02055 0.00000 0.36063 35 A19 0.02313 0.03044 0.00000 0.36063 36 A20 0.03665 0.03211 -0.00262 0.36067 37 A21 0.02375 0.00681 0.00000 0.36367 38 A22 -0.00023 -0.04471 -0.01445 0.38857 39 A23 0.01293 0.01898 0.00000 0.39315 40 A24 -0.01289 0.02419 -0.00632 0.40660 41 A25 0.11189 0.10991 0.00000 0.41489 42 A26 0.00830 0.02302 -0.05027 0.49523 43 A27 0.04072 -0.00191 0.000001000.00000 44 A28 -0.02219 -0.02705 0.000001000.00000 45 A29 -0.02402 -0.02034 0.000001000.00000 46 A30 -0.01901 -0.00610 0.000001000.00000 47 D1 0.05708 0.05579 0.000001000.00000 48 D2 0.05727 0.06484 0.000001000.00000 49 D3 0.16891 0.11717 0.000001000.00000 50 D4 0.16911 0.12622 0.000001000.00000 51 D5 -0.01475 -0.03123 0.000001000.00000 52 D6 -0.01455 -0.02218 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00929 -0.00560 0.000001000.00000 55 D9 -0.00585 -0.00499 0.000001000.00000 56 D10 0.00585 0.00499 0.000001000.00000 57 D11 -0.00345 -0.00060 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00929 0.00560 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00345 0.00060 0.000001000.00000 62 D16 0.06159 0.06216 0.000001000.00000 63 D17 0.17131 0.14760 0.000001000.00000 64 D18 -0.01130 -0.00023 0.000001000.00000 65 D19 0.05913 0.05353 0.000001000.00000 66 D20 0.16886 0.13897 0.000001000.00000 67 D21 -0.01376 -0.00886 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00407 0.00432 0.000001000.00000 70 D24 0.00019 0.00212 0.000001000.00000 71 D25 -0.00019 -0.00212 0.000001000.00000 72 D26 -0.00426 0.00220 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00407 -0.00432 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00426 -0.00220 0.000001000.00000 77 D31 -0.06159 -0.06216 0.000001000.00000 78 D32 -0.05913 -0.05353 0.000001000.00000 79 D33 0.01130 0.00023 0.000001000.00000 80 D34 0.01376 0.00886 0.000001000.00000 81 D35 -0.17131 -0.14760 0.000001000.00000 82 D36 -0.16886 -0.13897 0.000001000.00000 83 D37 -0.05708 -0.05579 0.000001000.00000 84 D38 0.01475 0.03123 0.000001000.00000 85 D39 -0.16891 -0.11717 0.000001000.00000 86 D40 -0.05727 -0.06484 0.000001000.00000 87 D41 0.01455 0.02218 0.000001000.00000 88 D42 -0.16911 -0.12622 0.000001000.00000 RFO step: Lambda0=5.590631454D-06 Lambda=-3.89241381D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.07440001 RMS(Int)= 0.00356329 Iteration 2 RMS(Cart)= 0.00431746 RMS(Int)= 0.00130629 Iteration 3 RMS(Cart)= 0.00002069 RMS(Int)= 0.00130619 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130619 ClnCor: largest displacement from symmetrization is 9.72D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61944 -0.01711 0.00000 -0.01039 -0.01038 2.60906 R2 4.60738 0.00938 0.00000 -0.09856 -0.09840 4.50898 R3 2.02980 -0.00147 0.00000 -0.00188 -0.00188 2.02792 R4 2.03352 -0.00183 0.00000 -0.00421 -0.00421 2.02931 R5 2.59352 -0.00933 0.00000 0.00526 0.00526 2.59878 R6 2.03872 -0.00551 0.00000 -0.00584 -0.00584 2.03289 R7 4.71104 0.01168 0.00000 -0.15287 -0.15303 4.55802 R8 2.03232 -0.00137 0.00000 -0.00248 -0.00248 2.02984 R9 2.03649 -0.00172 0.00000 -0.00482 -0.00482 2.03166 R10 2.59352 -0.00933 0.00000 0.00526 0.00526 2.59878 R11 2.03649 -0.00172 0.00000 -0.00482 -0.00482 2.03166 R12 2.03232 -0.00137 0.00000 -0.00248 -0.00248 2.02984 R13 2.61944 -0.01711 0.00000 -0.01039 -0.01038 2.60906 R14 2.03872 -0.00551 0.00000 -0.00584 -0.00584 2.03289 R15 2.03352 -0.00183 0.00000 -0.00421 -0.00421 2.02931 R16 2.02980 -0.00147 0.00000 -0.00188 -0.00188 2.02792 A1 1.55689 0.01070 0.00000 0.06137 0.06348 1.62036 A2 2.10205 -0.00063 0.00000 0.00909 0.00908 2.11113 A3 2.08637 -0.00079 0.00000 -0.00169 -0.00071 2.08566 A4 1.69986 0.00232 0.00000 -0.02470 -0.02629 1.67357 A5 1.81414 -0.01480 0.00000 -0.07355 -0.07438 1.73976 A6 2.02299 0.00198 0.00000 0.00705 0.00520 2.02819 A7 2.15688 0.00588 0.00000 -0.02619 -0.02720 2.12968 A8 2.05551 -0.00390 0.00000 0.00629 0.00506 2.06057 A9 2.05967 -0.00331 0.00000 0.00753 0.00624 2.06591 A10 1.53676 0.01034 0.00000 0.07261 0.07436 1.61111 A11 2.10300 -0.00055 0.00000 0.01236 0.01335 2.11636 A12 2.08352 -0.00124 0.00000 -0.00083 0.00043 2.08395 A13 1.84102 -0.00221 0.00000 -0.06632 -0.06822 1.77279 A14 1.79695 -0.01524 0.00000 -0.07877 -0.07977 1.71718 A15 1.97919 0.00498 0.00000 0.02377 0.01912 1.99831 A16 1.53676 0.01034 0.00000 0.07261 0.07436 1.61111 A17 1.79695 -0.01524 0.00000 -0.07877 -0.07977 1.71718 A18 1.84102 -0.00221 0.00000 -0.06632 -0.06822 1.77279 A19 2.08352 -0.00124 0.00000 -0.00083 0.00043 2.08395 A20 2.10300 -0.00055 0.00000 0.01236 0.01335 2.11636 A21 1.97919 0.00498 0.00000 0.02377 0.01912 1.99831 A22 2.15688 0.00588 0.00000 -0.02619 -0.02720 2.12968 A23 2.05967 -0.00331 0.00000 0.00753 0.00624 2.06591 A24 2.05551 -0.00390 0.00000 0.00629 0.00506 2.06057 A25 1.55689 0.01070 0.00000 0.06137 0.06348 1.62036 A26 1.81414 -0.01480 0.00000 -0.07355 -0.07438 1.73976 A27 1.69986 0.00232 0.00000 -0.02470 -0.02629 1.67357 A28 2.08637 -0.00079 0.00000 -0.00169 -0.00071 2.08566 A29 2.10205 -0.00063 0.00000 0.00909 0.00908 2.11113 A30 2.02299 0.00198 0.00000 0.00705 0.00520 2.02819 D1 1.62091 -0.01927 0.00000 -0.12929 -0.12882 1.49209 D2 -1.35742 -0.00929 0.00000 -0.04016 -0.04021 -1.39763 D3 -2.94988 -0.01028 0.00000 -0.12106 -0.12031 -3.07019 D4 0.35498 -0.00031 0.00000 -0.03193 -0.03170 0.32327 D5 -0.22234 -0.00826 0.00000 -0.07972 -0.07973 -0.30206 D6 3.08252 0.00171 0.00000 0.00941 0.00888 3.09140 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09971 -0.00026 0.00000 -0.00591 -0.00465 -2.10436 D9 2.10495 0.00104 0.00000 0.01644 0.01610 2.12105 D10 -2.10495 -0.00104 0.00000 -0.01644 -0.01610 -2.12105 D11 2.07853 -0.00129 0.00000 -0.02234 -0.02076 2.05778 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09971 0.00026 0.00000 0.00591 0.00465 2.10436 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07853 0.00129 0.00000 0.02234 0.02076 -2.05778 D16 -1.61012 0.01939 0.00000 0.12367 0.12314 -1.48699 D17 2.80813 0.01580 0.00000 0.15551 0.15490 2.96303 D18 0.20129 0.00762 0.00000 0.07430 0.07399 0.27527 D19 1.36784 0.00935 0.00000 0.03422 0.03415 1.40199 D20 -0.49709 0.00576 0.00000 0.06607 0.06592 -0.43117 D21 -3.10394 -0.00243 0.00000 -0.01514 -0.01500 -3.11893 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08958 -0.00014 0.00000 0.00971 0.00780 2.09738 D24 -2.11462 -0.00228 0.00000 -0.02647 -0.02466 -2.13928 D25 2.11462 0.00228 0.00000 0.02647 0.02466 2.13928 D26 -2.07898 0.00214 0.00000 0.03617 0.03246 -2.04652 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08958 0.00014 0.00000 -0.00971 -0.00780 -2.09738 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07898 -0.00214 0.00000 -0.03617 -0.03246 2.04652 D31 1.61012 -0.01939 0.00000 -0.12367 -0.12314 1.48699 D32 -1.36784 -0.00935 0.00000 -0.03422 -0.03415 -1.40199 D33 -0.20129 -0.00762 0.00000 -0.07430 -0.07399 -0.27527 D34 3.10394 0.00243 0.00000 0.01514 0.01500 3.11893 D35 -2.80813 -0.01580 0.00000 -0.15551 -0.15490 -2.96303 D36 0.49709 -0.00576 0.00000 -0.06607 -0.06592 0.43117 D37 -1.62091 0.01927 0.00000 0.12929 0.12882 -1.49209 D38 0.22234 0.00826 0.00000 0.07972 0.07973 0.30206 D39 2.94988 0.01028 0.00000 0.12106 0.12031 3.07019 D40 1.35742 0.00929 0.00000 0.04016 0.04021 1.39763 D41 -3.08252 -0.00171 0.00000 -0.00941 -0.00888 -3.09140 D42 -0.35498 0.00031 0.00000 0.03193 0.03170 -0.32327 Item Value Threshold Converged? Maximum Force 0.019393 0.000450 NO RMS Force 0.007928 0.000300 NO Maximum Displacement 0.210235 0.001800 NO RMS Displacement 0.075016 0.001200 NO Predicted change in Energy=-2.313614D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391573 -1.270226 -1.312249 2 6 0 -1.925129 -0.018692 -1.547172 3 6 0 -1.598754 1.070159 -0.773158 4 6 0 -3.280541 0.529616 0.869140 5 6 0 -3.684215 -0.584080 0.170610 6 6 0 -3.055266 -1.804953 0.312380 7 1 0 -1.607075 -2.093751 -1.965679 8 1 0 -0.510284 -1.364027 -0.705855 9 1 0 -2.780181 0.053268 -2.195989 10 1 0 -1.888411 2.064204 -1.059103 11 1 0 -0.735211 1.023863 -0.134403 12 1 0 -2.635683 0.413033 1.721446 13 1 0 -3.870719 1.427070 0.876660 14 1 0 -4.346412 -0.450135 -0.666534 15 1 0 -2.425797 -1.979693 1.164682 16 1 0 -3.424296 -2.677824 -0.191126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380655 0.000000 3 C 2.410590 1.375215 0.000000 4 C 3.400895 2.824243 2.411999 0.000000 5 C 2.815293 2.522859 2.824243 1.375215 0.000000 6 C 2.386048 2.815293 3.400895 2.410590 1.380655 7 H 1.073128 2.140601 3.381198 4.209363 3.340261 8 H 1.073864 2.125918 2.667314 3.706861 3.383836 9 H 2.112076 1.075758 2.110518 3.142019 2.612332 10 H 3.380732 2.139630 1.074146 2.830390 3.427901 11 H 2.661011 2.121025 1.075109 2.780303 3.372705 12 H 3.685712 3.372705 2.780303 1.075109 2.121025 13 H 4.267656 3.427901 2.830390 1.074146 2.139630 14 H 3.133779 2.612332 3.142019 2.110518 1.075758 15 H 2.776356 3.383836 3.706861 2.667314 2.125918 16 H 2.714813 3.340261 4.209363 3.381198 2.140601 6 7 8 9 10 6 C 0.000000 7 H 2.714813 0.000000 8 H 2.776356 1.822801 0.000000 9 H 3.133779 2.457419 3.062949 0.000000 10 H 4.267656 4.264928 3.711710 2.476212 0.000000 11 H 3.685712 3.719306 2.465598 3.061715 1.807554 12 H 2.661011 4.575684 3.683348 3.936573 3.319071 13 H 3.380732 5.059560 4.646192 3.538047 2.843002 14 H 2.112076 3.448655 3.943682 2.246270 3.538047 15 H 1.073864 3.237665 2.747207 3.943682 4.646192 16 H 1.073128 2.606237 3.237665 3.448655 5.059560 11 12 13 14 15 11 H 0.000000 12 H 2.725634 0.000000 13 H 3.319071 1.807554 0.000000 14 H 3.936573 3.061715 2.476212 0.000000 15 H 3.683348 2.465598 3.711710 3.062949 0.000000 16 H 4.575684 3.719306 4.264928 2.457419 1.822801 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 0.759528 0.957594 1.193024 2 6 0 -0.406950 0.222163 1.261430 3 6 0 -0.406950 -1.151934 1.205999 4 6 0 -0.406950 -1.151934 -1.205999 5 6 0 -0.406950 0.222163 -1.261430 6 6 0 0.759528 0.957594 -1.193024 7 1 0 0.746432 2.024979 1.303118 8 1 0 1.701048 0.473740 1.373603 9 1 0 -1.340072 0.739283 1.123135 10 1 0 -1.293746 -1.718451 1.421501 11 1 0 0.512572 -1.686487 1.362817 12 1 0 0.512572 -1.686487 -1.362817 13 1 0 -1.293746 -1.718451 -1.421501 14 1 0 -1.340072 0.739283 -1.123135 15 1 0 1.701048 0.473740 -1.373603 16 1 0 0.746432 2.024979 -1.303118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799106 3.5223827 2.3075281 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0699158401 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= 5.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005789 Ang= 0.66 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) = -231.577239331 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 -0.015937921 0.004598861 0.003789384 2 6 0.029854289 0.000557567 -0.008508073 3 6 -0.006587473 -0.002389029 -0.000238705 4 6 0.000337751 -0.000163192 -0.007001324 5 6 -0.007426941 -0.011424996 0.027897791 6 6 0.001719960 0.010274283 -0.013453889 7 1 -0.001280110 0.000460604 0.001205104 8 1 -0.001468684 -0.001060858 0.001690199 9 1 0.006027994 0.001980143 -0.004984681 10 1 -0.006978589 -0.002033312 0.003485245 11 1 -0.001723131 -0.001501249 0.001699915 12 1 0.002035590 -0.000293158 -0.001970551 13 1 0.003751685 0.001415507 -0.006993082 14 1 -0.005185091 -0.001623855 0.005965120 15 1 0.001895772 0.000020512 -0.001595260 16 1 0.000964900 0.001182173 -0.000987192 ------------------------------------------------------------------- Cartesian Forces: Max 0.029854289 RMS 0.007773631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012850223 RMS 0.004963028 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 --- -0.21998 0.00625 0.01547 0.01747 0.02011 Eigenvalues --- 0.02402 0.03707 0.04723 0.05576 0.05843 Eigenvalues --- 0.05903 0.06160 0.06729 0.07183 0.07423 Eigenvalues --- 0.07685 0.07826 0.07855 0.07933 0.08554 Eigenvalues --- 0.08926 0.09469 0.13343 0.15459 0.15480 Eigenvalues --- 0.16097 0.17847 0.32176 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36060 0.36063 0.36063 Eigenvalues --- 0.36065 0.36367 0.38827 0.39345 0.40690 Eigenvalues --- 0.41442 0.491931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.56905 -0.56120 0.18572 0.18572 -0.17777 R5 D35 D17 D36 D20 1 -0.17777 -0.14421 0.14421 -0.13833 0.13833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06530 0.18572 -0.00117 -0.21998 2 R2 -0.57370 -0.56120 0.00000 0.00625 3 R3 0.00404 -0.00109 -0.02441 0.01547 4 R4 0.00334 -0.00097 0.00000 0.01747 5 R5 -0.06661 -0.17777 0.00000 0.02011 6 R6 -0.00002 0.01974 0.01462 0.02402 7 R7 0.57407 0.56905 0.00000 0.03707 8 R8 -0.00425 -0.00246 0.00000 0.04723 9 R9 -0.00354 0.00095 0.00533 0.05576 10 R10 -0.06661 -0.17777 0.00000 0.05843 11 R11 -0.00354 0.00095 -0.01212 0.05903 12 R12 -0.00425 -0.00246 0.00000 0.06160 13 R13 0.06530 0.18572 0.00067 0.06729 14 R14 -0.00002 0.01974 0.00170 0.07183 15 R15 0.00334 -0.00097 0.00000 0.07423 16 R16 0.00404 -0.00109 0.00000 0.07685 17 A1 0.11122 0.10751 0.00238 0.07826 18 A2 -0.02443 -0.02017 0.00000 0.07855 19 A3 -0.01835 -0.02363 -0.00112 0.07933 20 A4 0.03973 -0.00183 -0.00236 0.08554 21 A5 0.00826 0.02478 -0.00078 0.08926 22 A6 -0.01569 -0.00427 0.00000 0.09469 23 A7 -0.00059 -0.04329 0.00000 0.13343 24 A8 -0.01274 0.02281 0.00000 0.15459 25 A9 0.01281 0.01841 0.00344 0.15480 26 A10 -0.10712 -0.10344 -0.01179 0.16097 27 A11 0.03382 0.02805 0.00000 0.17847 28 A12 0.01857 0.02570 0.01406 0.32176 29 A13 -0.04113 -0.02183 -0.00049 0.36029 30 A14 -0.01292 -0.00310 0.00000 0.36030 31 A15 0.01871 0.00358 0.00000 0.36030 32 A16 -0.10712 -0.10344 -0.00015 0.36032 33 A17 -0.01292 -0.00310 -0.00060 0.36060 34 A18 -0.04113 -0.02183 0.00000 0.36063 35 A19 0.01857 0.02570 0.00000 0.36063 36 A20 0.03382 0.02805 -0.00144 0.36065 37 A21 0.01871 0.00358 0.00000 0.36367 38 A22 -0.00059 -0.04329 -0.00689 0.38827 39 A23 0.01281 0.01841 0.00000 0.39345 40 A24 -0.01274 0.02281 -0.00307 0.40690 41 A25 0.11122 0.10751 0.00000 0.41442 42 A26 0.00826 0.02478 -0.02750 0.49193 43 A27 0.03973 -0.00183 0.000001000.00000 44 A28 -0.01835 -0.02363 0.000001000.00000 45 A29 -0.02443 -0.02017 0.000001000.00000 46 A30 -0.01569 -0.00427 0.000001000.00000 47 D1 0.05664 0.05886 0.000001000.00000 48 D2 0.05723 0.06529 0.000001000.00000 49 D3 0.16818 0.11990 0.000001000.00000 50 D4 0.16877 0.12634 0.000001000.00000 51 D5 -0.01545 -0.02931 0.000001000.00000 52 D6 -0.01486 -0.02287 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00776 -0.00411 0.000001000.00000 55 D9 -0.00307 -0.00437 0.000001000.00000 56 D10 0.00307 0.00437 0.000001000.00000 57 D11 -0.00470 0.00025 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00776 0.00411 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00470 -0.00025 0.000001000.00000 62 D16 0.06394 0.05790 0.000001000.00000 63 D17 0.17435 0.14421 0.000001000.00000 64 D18 -0.01054 -0.00200 0.000001000.00000 65 D19 0.05980 0.05202 0.000001000.00000 66 D20 0.17021 0.13833 0.000001000.00000 67 D21 -0.01468 -0.00789 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00355 0.00573 0.000001000.00000 70 D24 0.00109 0.00264 0.000001000.00000 71 D25 -0.00109 -0.00264 0.000001000.00000 72 D26 -0.00465 0.00309 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00355 -0.00573 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00465 -0.00309 0.000001000.00000 77 D31 -0.06394 -0.05790 0.000001000.00000 78 D32 -0.05980 -0.05202 0.000001000.00000 79 D33 0.01054 0.00200 0.000001000.00000 80 D34 0.01468 0.00789 0.000001000.00000 81 D35 -0.17435 -0.14421 0.000001000.00000 82 D36 -0.17021 -0.13833 0.000001000.00000 83 D37 -0.05664 -0.05886 0.000001000.00000 84 D38 0.01545 0.02931 0.000001000.00000 85 D39 -0.16818 -0.11990 0.000001000.00000 86 D40 -0.05723 -0.06529 0.000001000.00000 87 D41 0.01486 0.02287 0.000001000.00000 88 D42 -0.16877 -0.12634 0.000001000.00000 RFO step: Lambda0=6.270285674D-06 Lambda=-2.45536849D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06688301 RMS(Int)= 0.00227685 Iteration 2 RMS(Cart)= 0.00329349 RMS(Int)= 0.00062795 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.00062793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062793 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 2.60906 -0.00961 0.00000 -0.00588 -0.00587 2.60318 R2 4.50898 0.00205 0.00000 -0.14233 -0.14224 4.36674 R3 2.02792 -0.00083 0.00000 -0.00157 -0.00157 2.02635 R4 2.02931 -0.00016 0.00000 0.00001 0.00001 2.02932 R5 2.59878 -0.00551 0.00000 -0.00134 -0.00135 2.59743 R6 2.03289 -0.00165 0.00000 0.00078 0.00078 2.03367 R7 4.55802 0.00068 0.00000 -0.17736 -0.17745 4.38056 R8 2.02984 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R9 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03050 R10 2.59878 -0.00551 0.00000 -0.00134 -0.00135 2.59743 R11 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03050 R12 2.02984 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60906 -0.00961 0.00000 -0.00588 -0.00587 2.60318 R14 2.03289 -0.00165 0.00000 0.00078 0.00078 2.03367 R15 2.02931 -0.00016 0.00000 0.00001 0.00001 2.02932 R16 2.02792 -0.00083 0.00000 -0.00157 -0.00157 2.02635 A1 1.62036 0.00668 0.00000 0.05788 0.05787 1.67823 A2 2.11113 -0.00082 0.00000 0.00000 -0.00072 2.11041 A3 2.08566 0.00016 0.00000 0.00100 0.00213 2.08778 A4 1.67357 0.00283 0.00000 0.00553 0.00525 1.67882 A5 1.73976 -0.00993 0.00000 -0.06897 -0.06904 1.67072 A6 2.02819 0.00070 0.00000 0.00021 -0.00023 2.02796 A7 2.12968 0.00508 0.00000 -0.00740 -0.00794 2.12174 A8 2.06057 -0.00310 0.00000 -0.00103 -0.00155 2.05902 A9 2.06591 -0.00318 0.00000 -0.00428 -0.00478 2.06113 A10 1.61111 0.00687 0.00000 0.06474 0.06468 1.67579 A11 2.11636 -0.00096 0.00000 -0.00134 -0.00084 2.11551 A12 2.08395 -0.00029 0.00000 0.00032 0.00153 2.08548 A13 1.77279 -0.00063 0.00000 -0.03657 -0.03679 1.73600 A14 1.71718 -0.00986 0.00000 -0.06705 -0.06727 1.64991 A15 1.99831 0.00257 0.00000 0.01607 0.01391 2.01222 A16 1.61111 0.00687 0.00000 0.06474 0.06468 1.67579 A17 1.71718 -0.00986 0.00000 -0.06705 -0.06727 1.64991 A18 1.77279 -0.00063 0.00000 -0.03657 -0.03679 1.73600 A19 2.08395 -0.00029 0.00000 0.00032 0.00153 2.08548 A20 2.11636 -0.00096 0.00000 -0.00134 -0.00084 2.11551 A21 1.99831 0.00257 0.00000 0.01607 0.01391 2.01222 A22 2.12968 0.00508 0.00000 -0.00740 -0.00794 2.12174 A23 2.06591 -0.00318 0.00000 -0.00428 -0.00478 2.06113 A24 2.06057 -0.00310 0.00000 -0.00103 -0.00155 2.05902 A25 1.62036 0.00668 0.00000 0.05788 0.05787 1.67823 A26 1.73976 -0.00993 0.00000 -0.06897 -0.06904 1.67072 A27 1.67357 0.00283 0.00000 0.00553 0.00525 1.67882 A28 2.08566 0.00016 0.00000 0.00100 0.00213 2.08778 A29 2.11113 -0.00082 0.00000 0.00000 -0.00072 2.11041 A30 2.02819 0.00070 0.00000 0.00021 -0.00023 2.02796 D1 1.49209 -0.01285 0.00000 -0.11243 -0.11244 1.37966 D2 -1.39763 -0.00686 0.00000 -0.05368 -0.05366 -1.45128 D3 -3.07019 -0.00553 0.00000 -0.07038 -0.07037 -3.14056 D4 0.32327 0.00046 0.00000 -0.01164 -0.01159 0.31169 D5 -0.30206 -0.00528 0.00000 -0.06664 -0.06674 -0.36881 D6 3.09140 0.00071 0.00000 -0.00789 -0.00796 3.08344 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10436 -0.00011 0.00000 -0.00326 -0.00213 -2.10649 D9 2.12105 0.00052 0.00000 0.00943 0.01013 2.13118 D10 -2.12105 -0.00052 0.00000 -0.00943 -0.01013 -2.13118 D11 2.05778 -0.00063 0.00000 -0.01269 -0.01226 2.04552 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10436 0.00011 0.00000 0.00326 0.00213 2.10649 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05778 0.00063 0.00000 0.01269 0.01226 -2.04552 D16 -1.48699 0.01271 0.00000 0.10864 0.10867 -1.37832 D17 2.96303 0.00926 0.00000 0.11095 0.11092 3.07395 D18 0.27527 0.00525 0.00000 0.06873 0.06867 0.34395 D19 1.40199 0.00671 0.00000 0.05017 0.05026 1.45226 D20 -0.43117 0.00326 0.00000 0.05248 0.05252 -0.37865 D21 -3.11893 -0.00075 0.00000 0.01026 0.01027 -3.10866 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09738 -0.00027 0.00000 0.00400 0.00267 2.10005 D24 -2.13928 -0.00074 0.00000 -0.00948 -0.00886 -2.14815 D25 2.13928 0.00074 0.00000 0.00948 0.00886 2.14815 D26 -2.04652 0.00048 0.00000 0.01349 0.01153 -2.03499 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09738 0.00027 0.00000 -0.00400 -0.00267 -2.10005 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04652 -0.00048 0.00000 -0.01349 -0.01153 2.03499 D31 1.48699 -0.01271 0.00000 -0.10864 -0.10867 1.37832 D32 -1.40199 -0.00671 0.00000 -0.05017 -0.05026 -1.45226 D33 -0.27527 -0.00525 0.00000 -0.06873 -0.06867 -0.34395 D34 3.11893 0.00075 0.00000 -0.01026 -0.01027 3.10866 D35 -2.96303 -0.00926 0.00000 -0.11095 -0.11092 -3.07395 D36 0.43117 -0.00326 0.00000 -0.05248 -0.05252 0.37865 D37 -1.49209 0.01285 0.00000 0.11243 0.11244 -1.37966 D38 0.30206 0.00528 0.00000 0.06664 0.06674 0.36881 D39 3.07019 0.00553 0.00000 0.07038 0.07037 3.14056 D40 1.39763 0.00686 0.00000 0.05368 0.05366 1.45128 D41 -3.09140 -0.00071 0.00000 0.00789 0.00796 -3.08344 D42 -0.32327 -0.00046 0.00000 0.01164 0.01159 -0.31169 Item Value Threshold Converged? Maximum Force 0.012850 0.000450 NO RMS Force 0.004963 0.000300 NO Maximum Displacement 0.163796 0.001800 NO RMS Displacement 0.066923 0.001200 NO Predicted change in Energy=-1.331050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421929 -1.274641 -1.289516 2 6 0 -1.892455 -0.011239 -1.572456 3 6 0 -1.633511 1.055108 -0.744747 4 6 0 -3.249822 0.535610 0.833613 5 6 0 -3.709647 -0.595303 0.202068 6 6 0 -3.033140 -1.792500 0.283864 7 1 0 -1.629407 -2.099014 -1.943106 8 1 0 -0.584279 -1.393282 -0.628105 9 1 0 -2.697536 0.080721 -2.280647 10 1 0 -1.949931 2.047554 -1.001228 11 1 0 -0.815547 0.999174 -0.050242 12 1 0 -2.550277 0.441614 1.643757 13 1 0 -3.812264 1.448981 0.817378 14 1 0 -4.433089 -0.477103 -0.585845 15 1 0 -2.344877 -1.959156 1.091154 16 1 0 -3.401835 -2.668690 -0.212294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377546 0.000000 3 C 2.401931 1.374501 0.000000 4 C 3.335547 2.816142 2.318094 0.000000 5 C 2.814245 2.606195 2.816142 1.374501 0.000000 6 C 2.310780 2.814245 3.335547 2.401931 1.377546 7 H 1.072296 2.136674 3.374103 4.156579 3.345193 8 H 1.073871 2.124421 2.666291 3.600328 3.330748 9 H 2.108677 1.076172 2.107266 3.195397 2.765005 10 H 3.376222 2.137343 1.072778 2.709674 3.395470 11 H 2.659649 2.120803 1.074492 2.630929 3.313885 12 H 3.580892 3.313885 2.630929 1.074492 2.120803 13 H 4.191756 3.395470 2.709674 1.072778 2.137343 14 H 3.193479 2.765005 3.195397 2.107266 1.076172 15 H 2.643480 3.330748 3.600328 2.666291 2.124421 16 H 2.650247 3.345193 4.156579 3.374103 2.136674 6 7 8 9 10 6 C 0.000000 7 H 2.650247 0.000000 8 H 2.643480 1.821971 0.000000 9 H 3.193479 2.450730 3.060954 0.000000 10 H 4.191756 4.264258 3.720696 2.462572 0.000000 11 H 3.580892 3.720762 2.472095 3.059436 1.813919 12 H 2.659649 4.490921 3.520419 3.943714 3.152048 13 H 3.376222 4.997339 4.537375 3.565461 2.670936 14 H 2.108677 3.511892 3.956578 2.489110 3.565461 15 H 1.073871 3.120608 2.525029 3.956578 4.537375 16 H 1.072296 2.541995 3.120608 3.511892 4.997339 11 12 13 14 15 11 H 0.000000 12 H 2.487930 0.000000 13 H 3.152048 1.813919 0.000000 14 H 3.943714 3.059436 2.462572 0.000000 15 H 3.520419 2.472095 3.720696 3.060954 0.000000 16 H 4.490921 3.720762 4.264258 2.450730 1.821971 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 0.197741 1.201165 1.155390 2 6 0 -0.457883 -0.001321 1.303097 3 6 0 0.197741 -1.200763 1.159047 4 6 0 0.197741 -1.200763 -1.159047 5 6 0 -0.457883 -0.001321 -1.303097 6 6 0 0.197741 1.201165 -1.155390 7 1 0 -0.323835 2.130902 1.270998 8 1 0 1.265542 1.240180 1.262515 9 1 0 -1.532461 -0.000905 1.244555 10 1 0 -0.303258 -2.132818 1.335468 11 1 0 1.268421 -1.231843 1.243965 12 1 0 1.268421 -1.231843 -1.243965 13 1 0 -0.303258 -2.132818 -1.335468 14 1 0 -1.532461 -0.000905 -1.244555 15 1 0 1.265542 1.240180 -1.262515 16 1 0 -0.323835 2.130902 -1.270998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036676 3.6139393 2.3500571 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 227.3446474401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968342 0.000000 0.000000 -0.249627 Ang= -28.91 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) = -231.590519343 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.013306765 0.000617336 0.004044423 2 6 0.019403730 -0.000038836 -0.003839820 3 6 -0.008547425 -0.000947138 0.003683532 4 6 0.003557115 0.002943383 -0.008136792 5 6 -0.003097080 -0.007270824 0.018132669 6 6 0.003279207 0.005948235 -0.012152109 7 1 0.000355833 0.000293011 -0.000377587 8 1 -0.000434128 -0.000647440 0.000234169 9 1 0.004901347 0.001439916 -0.003778956 10 1 -0.003094311 -0.000831274 0.000964384 11 1 -0.000159580 -0.000168833 -0.000069538 12 1 -0.000017677 -0.000123224 -0.000208109 13 1 0.001089889 0.000513570 -0.003121571 14 1 -0.003902577 -0.001389754 0.004818251 15 1 0.000412674 -0.000375269 -0.000592751 16 1 -0.000440251 0.000037141 0.000399805 ------------------------------------------------------------------- Cartesian Forces: Max 0.019403730 RMS 0.005497091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008643675 RMS 0.003129857 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 --- -0.21963 0.00614 0.01540 0.01658 0.02040 Eigenvalues --- 0.02437 0.03866 0.04978 0.05438 0.05853 Eigenvalues --- 0.06220 0.06236 0.06745 0.07023 0.07234 Eigenvalues --- 0.07853 0.07915 0.07929 0.07947 0.08854 Eigenvalues --- 0.09026 0.09201 0.14109 0.15220 0.15231 Eigenvalues --- 0.16060 0.18239 0.31990 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36061 0.36063 0.36063 Eigenvalues --- 0.36067 0.36367 0.38790 0.39321 0.40684 Eigenvalues --- 0.41430 0.490861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.57576 -0.56221 0.18523 0.18523 -0.17734 R5 D35 D17 D36 D20 1 -0.17734 -0.14033 0.14033 -0.13639 0.13639 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06524 0.18523 -0.00147 -0.21963 2 R2 -0.57594 -0.56221 0.00000 0.00614 3 R3 0.00406 -0.00108 -0.01803 0.01540 4 R4 0.00337 -0.00099 0.00000 0.01658 5 R5 -0.06625 -0.17734 0.00000 0.02040 6 R6 -0.00001 0.01974 0.00969 0.02437 7 R7 0.57388 0.57576 0.00000 0.03866 8 R8 -0.00425 -0.00242 0.00000 0.04978 9 R9 -0.00352 0.00096 0.00177 0.05438 10 R10 -0.06625 -0.17734 0.00000 0.05853 11 R11 -0.00352 0.00096 -0.00740 0.06220 12 R12 -0.00425 -0.00242 0.00000 0.06236 13 R13 0.06524 0.18523 0.00112 0.06745 14 R14 -0.00001 0.01974 -0.00086 0.07023 15 R15 0.00337 -0.00099 0.00000 0.07234 16 R16 0.00406 -0.00108 0.00000 0.07853 17 A1 0.11044 0.10592 -0.00033 0.07915 18 A2 -0.02803 -0.02228 0.00000 0.07929 19 A3 -0.01584 -0.02154 -0.00003 0.07947 20 A4 0.04101 -0.00076 0.00120 0.08854 21 A5 0.00781 0.02519 0.00000 0.09026 22 A6 -0.01409 -0.00370 -0.00057 0.09201 23 A7 -0.00057 -0.04158 0.00000 0.14109 24 A8 -0.01224 0.02193 0.00000 0.15220 25 A9 0.01221 0.01741 0.00186 0.15231 26 A10 -0.10651 -0.09926 -0.00708 0.16060 27 A11 0.03361 0.02662 0.00000 0.18239 28 A12 0.01563 0.02288 0.01009 0.31990 29 A13 -0.04201 -0.02459 -0.00015 0.36029 30 A14 -0.01243 -0.00253 0.00000 0.36030 31 A15 0.01552 0.00177 0.00000 0.36030 32 A16 -0.10651 -0.09926 -0.00014 0.36032 33 A17 -0.01243 -0.00253 0.00006 0.36061 34 A18 -0.04201 -0.02459 0.00000 0.36063 35 A19 0.01563 0.02288 0.00000 0.36063 36 A20 0.03361 0.02662 -0.00016 0.36067 37 A21 0.01552 0.00177 0.00000 0.36367 38 A22 -0.00057 -0.04158 -0.00612 0.38790 39 A23 0.01221 0.01741 0.00000 0.39321 40 A24 -0.01224 0.02193 -0.00069 0.40684 41 A25 0.11044 0.10592 0.00000 0.41430 42 A26 0.00781 0.02519 -0.01363 0.49086 43 A27 0.04101 -0.00076 0.000001000.00000 44 A28 -0.01584 -0.02154 0.000001000.00000 45 A29 -0.02803 -0.02228 0.000001000.00000 46 A30 -0.01409 -0.00370 0.000001000.00000 47 D1 0.05607 0.05970 0.000001000.00000 48 D2 0.05616 0.06439 0.000001000.00000 49 D3 0.16812 0.12060 0.000001000.00000 50 D4 0.16821 0.12530 0.000001000.00000 51 D5 -0.01565 -0.02844 0.000001000.00000 52 D6 -0.01556 -0.02375 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00521 -0.00177 0.000001000.00000 55 D9 0.00090 -0.00224 0.000001000.00000 56 D10 -0.00090 0.00224 0.000001000.00000 57 D11 -0.00611 0.00047 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00521 0.00177 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00611 -0.00047 0.000001000.00000 62 D16 0.06304 0.05301 0.000001000.00000 63 D17 0.17413 0.14033 0.000001000.00000 64 D18 -0.01107 -0.00390 0.000001000.00000 65 D19 0.05876 0.04907 0.000001000.00000 66 D20 0.16985 0.13639 0.000001000.00000 67 D21 -0.01534 -0.00784 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00254 0.00761 0.000001000.00000 70 D24 0.00337 0.00463 0.000001000.00000 71 D25 -0.00337 -0.00463 0.000001000.00000 72 D26 -0.00592 0.00298 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00254 -0.00761 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00592 -0.00298 0.000001000.00000 77 D31 -0.06304 -0.05301 0.000001000.00000 78 D32 -0.05876 -0.04907 0.000001000.00000 79 D33 0.01107 0.00390 0.000001000.00000 80 D34 0.01534 0.00784 0.000001000.00000 81 D35 -0.17413 -0.14033 0.000001000.00000 82 D36 -0.16985 -0.13639 0.000001000.00000 83 D37 -0.05607 -0.05970 0.000001000.00000 84 D38 0.01565 0.02844 0.000001000.00000 85 D39 -0.16812 -0.12060 0.000001000.00000 86 D40 -0.05616 -0.06439 0.000001000.00000 87 D41 0.01556 0.02375 0.000001000.00000 88 D42 -0.16821 -0.12530 0.000001000.00000 RFO step: Lambda0=9.825914510D-06 Lambda=-1.49624071D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.06256473 RMS(Int)= 0.00213777 Iteration 2 RMS(Cart)= 0.00316660 RMS(Int)= 0.00049919 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00049917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049917 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60318 -0.00401 0.00000 0.00113 0.00114 2.60433 R2 4.36674 0.00003 0.00000 -0.16242 -0.16234 4.20440 R3 2.02635 -0.00006 0.00000 0.00029 0.00029 2.02664 R4 2.02932 -0.00012 0.00000 -0.00012 -0.00012 2.02921 R5 2.59743 -0.00111 0.00000 0.00512 0.00511 2.60254 R6 2.03367 -0.00106 0.00000 0.00142 0.00142 2.03509 R7 4.38056 -0.00129 0.00000 -0.18460 -0.18468 4.19588 R8 2.02726 -0.00009 0.00000 -0.00041 -0.00041 2.02684 R9 2.03050 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R10 2.59743 -0.00111 0.00000 0.00512 0.00511 2.60254 R11 2.03050 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R12 2.02726 -0.00009 0.00000 -0.00041 -0.00041 2.02684 R13 2.60318 -0.00401 0.00000 0.00113 0.00114 2.60433 R14 2.03367 -0.00106 0.00000 0.00142 0.00142 2.03509 R15 2.02932 -0.00012 0.00000 -0.00012 -0.00012 2.02921 R16 2.02635 -0.00006 0.00000 0.00029 0.00029 2.02664 A1 1.67823 0.00415 0.00000 0.05746 0.05676 1.73499 A2 2.11041 -0.00075 0.00000 -0.00246 -0.00401 2.10641 A3 2.08778 0.00016 0.00000 -0.00174 -0.00080 2.08698 A4 1.67882 0.00303 0.00000 0.02616 0.02612 1.70494 A5 1.67072 -0.00616 0.00000 -0.05915 -0.05888 1.61184 A6 2.02796 0.00015 0.00000 -0.00553 -0.00531 2.02265 A7 2.12174 0.00360 0.00000 -0.00404 -0.00454 2.11720 A8 2.05902 -0.00232 0.00000 -0.00350 -0.00369 2.05533 A9 2.06113 -0.00212 0.00000 -0.00381 -0.00399 2.05714 A10 1.67579 0.00429 0.00000 0.06171 0.06097 1.73676 A11 2.11551 -0.00086 0.00000 -0.00478 -0.00492 2.11059 A12 2.08548 -0.00005 0.00000 -0.00124 -0.00030 2.08518 A13 1.73600 0.00092 0.00000 -0.01088 -0.01067 1.72533 A14 1.64991 -0.00579 0.00000 -0.05111 -0.05095 1.59896 A15 2.01222 0.00102 0.00000 0.00471 0.00402 2.01624 A16 1.67579 0.00429 0.00000 0.06171 0.06097 1.73676 A17 1.64991 -0.00579 0.00000 -0.05111 -0.05095 1.59896 A18 1.73600 0.00092 0.00000 -0.01088 -0.01067 1.72533 A19 2.08548 -0.00005 0.00000 -0.00124 -0.00030 2.08518 A20 2.11551 -0.00086 0.00000 -0.00478 -0.00492 2.11059 A21 2.01222 0.00102 0.00000 0.00471 0.00402 2.01624 A22 2.12174 0.00360 0.00000 -0.00404 -0.00454 2.11720 A23 2.06113 -0.00212 0.00000 -0.00381 -0.00399 2.05714 A24 2.05902 -0.00232 0.00000 -0.00350 -0.00369 2.05533 A25 1.67823 0.00415 0.00000 0.05746 0.05676 1.73499 A26 1.67072 -0.00616 0.00000 -0.05915 -0.05888 1.61184 A27 1.67882 0.00303 0.00000 0.02616 0.02612 1.70494 A28 2.08778 0.00016 0.00000 -0.00174 -0.00080 2.08698 A29 2.11041 -0.00075 0.00000 -0.00246 -0.00401 2.10641 A30 2.02796 0.00015 0.00000 -0.00553 -0.00531 2.02265 D1 1.37966 -0.00864 0.00000 -0.11002 -0.11016 1.26950 D2 -1.45128 -0.00517 0.00000 -0.06782 -0.06782 -1.51910 D3 -3.14056 -0.00260 0.00000 -0.04326 -0.04348 3.09914 D4 0.31169 0.00088 0.00000 -0.00105 -0.00114 0.31054 D5 -0.36881 -0.00395 0.00000 -0.07477 -0.07482 -0.44363 D6 3.08344 -0.00047 0.00000 -0.03257 -0.03248 3.05096 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10649 0.00023 0.00000 0.00233 0.00339 -2.10310 D9 2.13118 0.00063 0.00000 0.01383 0.01525 2.14644 D10 -2.13118 -0.00063 0.00000 -0.01383 -0.01525 -2.14644 D11 2.04552 -0.00040 0.00000 -0.01150 -0.01187 2.03365 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10649 -0.00023 0.00000 -0.00233 -0.00339 2.10310 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04552 0.00040 0.00000 0.01150 0.01187 -2.03365 D16 -1.37832 0.00856 0.00000 0.10767 0.10787 -1.27046 D17 3.07395 0.00487 0.00000 0.08159 0.08180 -3.12743 D18 0.34395 0.00433 0.00000 0.08418 0.08420 0.42815 D19 1.45226 0.00504 0.00000 0.06547 0.06554 1.51780 D20 -0.37865 0.00135 0.00000 0.03939 0.03947 -0.33918 D21 -3.10866 0.00081 0.00000 0.04198 0.04187 -3.06679 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10005 -0.00037 0.00000 -0.00040 -0.00130 2.09875 D24 -2.14815 -0.00048 0.00000 -0.00899 -0.00921 -2.15736 D25 2.14815 0.00048 0.00000 0.00899 0.00921 2.15736 D26 -2.03499 0.00011 0.00000 0.00859 0.00791 -2.02708 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10005 0.00037 0.00000 0.00040 0.00130 -2.09875 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03499 -0.00011 0.00000 -0.00859 -0.00791 2.02708 D31 1.37832 -0.00856 0.00000 -0.10767 -0.10787 1.27046 D32 -1.45226 -0.00504 0.00000 -0.06547 -0.06554 -1.51780 D33 -0.34395 -0.00433 0.00000 -0.08418 -0.08420 -0.42815 D34 3.10866 -0.00081 0.00000 -0.04198 -0.04187 3.06679 D35 -3.07395 -0.00487 0.00000 -0.08159 -0.08180 3.12743 D36 0.37865 -0.00135 0.00000 -0.03939 -0.03947 0.33918 D37 -1.37966 0.00864 0.00000 0.11002 0.11016 -1.26950 D38 0.36881 0.00395 0.00000 0.07477 0.07482 0.44363 D39 3.14056 0.00260 0.00000 0.04326 0.04348 -3.09914 D40 1.45128 0.00517 0.00000 0.06782 0.06782 1.51910 D41 -3.08344 0.00047 0.00000 0.03257 0.03248 -3.05096 D42 -0.31169 -0.00088 0.00000 0.00105 0.00114 -0.31054 Item Value Threshold Converged? Maximum Force 0.008644 0.000450 NO RMS Force 0.003130 0.000300 NO Maximum Displacement 0.183153 0.001800 NO RMS Displacement 0.062411 0.001200 NO Predicted change in Energy=-8.326215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456749 -1.283899 -1.265137 2 6 0 -1.858267 -0.005252 -1.586298 3 6 0 -1.670360 1.044072 -0.714347 4 6 0 -3.218527 0.546475 0.797469 5 6 0 -3.723715 -0.604826 0.235349 6 6 0 -3.008062 -1.782506 0.249751 7 1 0 -1.642736 -2.100491 -1.935013 8 1 0 -0.659287 -1.427750 -0.560562 9 1 0 -2.600616 0.108436 -2.358150 10 1 0 -1.996848 2.034464 -0.965166 11 1 0 -0.890022 0.986496 0.021386 12 1 0 -2.480364 0.475344 1.574387 13 1 0 -3.775230 1.462874 0.771459 14 1 0 -4.512659 -0.506114 -0.491001 15 1 0 -2.272047 -1.946107 1.014331 16 1 0 -3.394059 -2.663384 -0.224812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378150 0.000000 3 C 2.401758 1.377202 0.000000 4 C 3.272380 2.799474 2.220363 0.000000 5 C 2.802095 2.675403 2.799474 1.377202 0.000000 6 C 2.224874 2.802095 3.272380 2.401758 1.378150 7 H 1.072450 2.134967 3.373287 4.117767 3.358268 8 H 1.073809 2.124427 2.675036 3.505927 3.271300 9 H 2.107535 1.076922 2.107814 3.245247 2.914847 10 H 3.375384 2.136691 1.072558 2.610267 3.374782 11 H 2.670396 2.122666 1.074032 2.493564 3.256978 12 H 3.493654 3.256978 2.493564 1.074032 2.122666 13 H 4.131323 3.374782 2.610267 1.072558 2.136691 14 H 3.246971 2.914847 3.245247 2.107814 1.076922 15 H 2.509821 3.271300 3.505927 2.675036 2.124427 16 H 2.595847 3.358268 4.117767 3.373287 2.134967 6 7 8 9 10 6 C 0.000000 7 H 2.595847 0.000000 8 H 2.509821 1.819030 0.000000 9 H 3.246971 2.444573 3.059403 0.000000 10 H 4.131323 4.261907 3.733590 2.452453 0.000000 11 H 3.493654 3.731429 2.494089 3.059299 1.815650 12 H 2.670396 4.433107 3.390589 3.951446 3.018935 13 H 3.375384 4.956823 4.454109 3.606754 2.550534 14 H 2.107535 3.586596 3.962667 2.742230 3.606754 15 H 1.073809 3.019685 2.313001 3.962667 4.454109 16 H 1.072450 2.511726 3.019685 3.586596 4.956823 11 12 13 14 15 11 H 0.000000 12 H 2.280850 0.000000 13 H 3.018935 1.815650 0.000000 14 H 3.951446 3.059299 2.452453 0.000000 15 H 3.390589 2.494089 3.733590 3.059403 0.000000 16 H 4.433107 3.731429 4.261907 2.444573 1.819030 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 0.191610 1.200989 1.112437 2 6 0 -0.444494 -0.000646 1.337702 3 6 0 0.191610 -1.200769 1.110182 4 6 0 0.191610 -1.200769 -1.110182 5 6 0 -0.444494 -0.000646 -1.337702 6 6 0 0.191610 1.200989 -1.112437 7 1 0 -0.325650 2.129439 1.255863 8 1 0 1.263407 1.249726 1.156501 9 1 0 -1.520897 0.000111 1.371115 10 1 0 -0.313543 -2.132407 1.275267 11 1 0 1.264333 -1.244312 1.140425 12 1 0 1.264333 -1.244312 -1.140425 13 1 0 -0.313543 -2.132407 -1.275267 14 1 0 -1.520897 0.000111 -1.371115 15 1 0 1.263407 1.249726 -1.156501 16 1 0 -0.325650 2.129439 -1.255863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200979 3.7214273 2.3885194 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 228.5986257957 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000371 Ang= 0.04 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) = -231.598498177 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -0.009421212 0.000063736 0.002696210 2 6 0.011941967 -0.000104749 -0.001290687 3 6 -0.007933476 -0.001289343 0.003503022 4 6 0.003509647 0.002388593 -0.007671416 5 6 -0.000862456 -0.004220220 0.011213088 6 6 0.002279556 0.003824481 -0.008729823 7 1 0.001088741 0.000293381 -0.000894394 8 1 0.000946438 -0.000015185 -0.001281540 9 1 0.003970688 0.001001210 -0.002128566 10 1 -0.000243426 -0.000058287 -0.000631789 11 1 0.001481531 0.000697818 -0.001760508 12 1 -0.001848719 -0.000372557 0.001491547 13 1 -0.000588407 -0.000169167 -0.000294909 14 1 -0.002224157 -0.000989876 0.003920823 15 1 -0.001185908 -0.000700542 0.000800739 16 1 -0.000910807 -0.000349294 0.001058204 ------------------------------------------------------------------- Cartesian Forces: Max 0.011941967 RMS 0.003815245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004845537 RMS 0.001827117 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 --- -0.21935 0.00608 0.01557 0.01669 0.02061 Eigenvalues --- 0.02454 0.03993 0.05168 0.05245 0.05971 Eigenvalues --- 0.06282 0.06563 0.06684 0.06813 0.06892 Eigenvalues --- 0.07992 0.08065 0.08118 0.08118 0.08705 Eigenvalues --- 0.09232 0.09498 0.14926 0.15031 0.15037 Eigenvalues --- 0.16122 0.18680 0.31800 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36061 0.36063 0.36063 Eigenvalues --- 0.36068 0.36367 0.38755 0.39289 0.40646 Eigenvalues --- 0.41445 0.490591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.58123 -0.56462 0.18451 0.18451 -0.17673 R5 D35 D17 D36 D20 1 -0.17673 -0.13711 0.13711 -0.13430 0.13430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06511 0.18451 -0.00092 -0.21935 2 R2 -0.57782 -0.56462 0.00000 0.00608 3 R3 0.00410 -0.00109 0.00000 0.01557 4 R4 0.00341 -0.00100 -0.01025 0.01669 5 R5 -0.06565 -0.17673 0.00000 0.02061 6 R6 0.00000 0.01972 0.00538 0.02454 7 R7 0.57520 0.58123 0.00000 0.03993 8 R8 -0.00421 -0.00241 0.00000 0.05168 9 R9 -0.00350 0.00096 0.00054 0.05245 10 R10 -0.06565 -0.17673 0.00000 0.05971 11 R11 -0.00350 0.00096 0.00000 0.06282 12 R12 -0.00421 -0.00241 0.00006 0.06563 13 R13 0.06511 0.18451 -0.00113 0.06684 14 R14 0.00000 0.01972 -0.00079 0.06813 15 R15 0.00341 -0.00100 0.00000 0.06892 16 R16 0.00410 -0.00109 0.00000 0.07992 17 A1 0.10940 0.10489 -0.00010 0.08065 18 A2 -0.03415 -0.02630 -0.00013 0.08118 19 A3 -0.01504 -0.02089 0.00000 0.08118 20 A4 0.04274 0.00059 0.00000 0.08705 21 A5 0.00799 0.02503 0.00062 0.09232 22 A6 -0.01395 -0.00429 0.00028 0.09498 23 A7 -0.00038 -0.03961 0.00000 0.14926 24 A8 -0.01141 0.02128 0.00086 0.15031 25 A9 0.01135 0.01597 0.00000 0.15037 26 A10 -0.10673 -0.09509 -0.00475 0.16122 27 A11 0.03629 0.02745 0.00000 0.18680 28 A12 0.01476 0.02207 0.00643 0.31800 29 A13 -0.04305 -0.02792 -0.00014 0.36029 30 A14 -0.01109 -0.00233 0.00000 0.36030 31 A15 0.01421 0.00160 0.00000 0.36030 32 A16 -0.10673 -0.09509 -0.00012 0.36032 33 A17 -0.01109 -0.00233 0.00016 0.36061 34 A18 -0.04305 -0.02792 0.00000 0.36063 35 A19 0.01476 0.02207 0.00000 0.36063 36 A20 0.03629 0.02745 0.00025 0.36068 37 A21 0.01421 0.00160 0.00000 0.36367 38 A22 -0.00038 -0.03961 -0.00457 0.38755 39 A23 0.01135 0.01597 0.00000 0.39289 40 A24 -0.01141 0.02128 0.00031 0.40646 41 A25 0.10940 0.10489 0.00000 0.41445 42 A26 0.00799 0.02503 -0.00839 0.49059 43 A27 0.04274 0.00059 0.000001000.00000 44 A28 -0.01504 -0.02089 0.000001000.00000 45 A29 -0.03415 -0.02630 0.000001000.00000 46 A30 -0.01395 -0.00429 0.000001000.00000 47 D1 0.05560 0.05867 0.000001000.00000 48 D2 0.05482 0.06249 0.000001000.00000 49 D3 0.16799 0.11974 0.000001000.00000 50 D4 0.16721 0.12356 0.000001000.00000 51 D5 -0.01538 -0.02820 0.000001000.00000 52 D6 -0.01616 -0.02438 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00222 0.00074 0.000001000.00000 55 D9 0.00574 0.00074 0.000001000.00000 56 D10 -0.00574 -0.00074 0.000001000.00000 57 D11 -0.00796 0.00000 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00222 -0.00074 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00796 0.00000 0.000001000.00000 62 D16 0.06046 0.04867 0.000001000.00000 63 D17 0.17205 0.13711 0.000001000.00000 64 D18 -0.01210 -0.00496 0.000001000.00000 65 D19 0.05681 0.04586 0.000001000.00000 66 D20 0.16840 0.13430 0.000001000.00000 67 D21 -0.01574 -0.00777 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00115 0.00968 0.000001000.00000 70 D24 0.00660 0.00786 0.000001000.00000 71 D25 -0.00660 -0.00786 0.000001000.00000 72 D26 -0.00775 0.00182 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00115 -0.00968 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00775 -0.00182 0.000001000.00000 77 D31 -0.06046 -0.04867 0.000001000.00000 78 D32 -0.05681 -0.04586 0.000001000.00000 79 D33 0.01210 0.00496 0.000001000.00000 80 D34 0.01574 0.00777 0.000001000.00000 81 D35 -0.17205 -0.13711 0.000001000.00000 82 D36 -0.16840 -0.13430 0.000001000.00000 83 D37 -0.05560 -0.05867 0.000001000.00000 84 D38 0.01538 0.02820 0.000001000.00000 85 D39 -0.16799 -0.11974 0.000001000.00000 86 D40 -0.05482 -0.06249 0.000001000.00000 87 D41 0.01616 0.02438 0.000001000.00000 88 D42 -0.16721 -0.12356 0.000001000.00000 RFO step: Lambda0=3.886324931D-06 Lambda=-6.06273400D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05279874 RMS(Int)= 0.00222287 Iteration 2 RMS(Cart)= 0.00312193 RMS(Int)= 0.00064036 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00064035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064035 ClnCor: largest displacement from symmetrization is 7.80D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00209 0.00000 0.00127 0.00129 2.60561 R2 4.20440 0.00158 0.00000 -0.15563 -0.15552 4.04888 R3 2.02664 0.00015 0.00000 0.00114 0.00114 2.02778 R4 2.02921 -0.00014 0.00000 -0.00042 -0.00042 2.02879 R5 2.60254 -0.00053 0.00000 0.00710 0.00708 2.60962 R6 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03632 R7 4.19588 0.00105 0.00000 -0.17146 -0.17157 4.02431 R8 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R9 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R10 2.60254 -0.00053 0.00000 0.00710 0.00708 2.60962 R11 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R12 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R13 2.60433 -0.00209 0.00000 0.00127 0.00129 2.60561 R14 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03632 R15 2.02921 -0.00014 0.00000 -0.00042 -0.00042 2.02879 R16 2.02664 0.00015 0.00000 0.00114 0.00114 2.02778 A1 1.73499 0.00214 0.00000 0.05713 0.05634 1.79132 A2 2.10641 -0.00066 0.00000 -0.00718 -0.00983 2.09658 A3 2.08698 -0.00019 0.00000 -0.00841 -0.00846 2.07852 A4 1.70494 0.00241 0.00000 0.04165 0.04161 1.74655 A5 1.61184 -0.00236 0.00000 -0.02956 -0.02902 1.58282 A6 2.02265 -0.00004 0.00000 -0.01242 -0.01260 2.01004 A7 2.11720 0.00207 0.00000 -0.01009 -0.01060 2.10660 A8 2.05533 -0.00127 0.00000 0.00028 0.00021 2.05555 A9 2.05714 -0.00127 0.00000 -0.00057 -0.00062 2.05652 A10 1.73676 0.00214 0.00000 0.05989 0.05904 1.79581 A11 2.11059 -0.00080 0.00000 -0.01110 -0.01246 2.09814 A12 2.08518 -0.00031 0.00000 -0.00869 -0.00911 2.07607 A13 1.72533 0.00175 0.00000 0.01403 0.01444 1.73976 A14 1.59896 -0.00185 0.00000 -0.01275 -0.01229 1.58667 A15 2.01624 0.00026 0.00000 -0.00568 -0.00612 2.01012 A16 1.73676 0.00214 0.00000 0.05989 0.05904 1.79581 A17 1.59896 -0.00185 0.00000 -0.01275 -0.01229 1.58667 A18 1.72533 0.00175 0.00000 0.01403 0.01444 1.73976 A19 2.08518 -0.00031 0.00000 -0.00869 -0.00911 2.07607 A20 2.11059 -0.00080 0.00000 -0.01110 -0.01246 2.09814 A21 2.01624 0.00026 0.00000 -0.00568 -0.00612 2.01012 A22 2.11720 0.00207 0.00000 -0.01009 -0.01060 2.10660 A23 2.05714 -0.00127 0.00000 -0.00057 -0.00062 2.05652 A24 2.05533 -0.00127 0.00000 0.00028 0.00021 2.05555 A25 1.73499 0.00214 0.00000 0.05713 0.05634 1.79132 A26 1.61184 -0.00236 0.00000 -0.02956 -0.02902 1.58282 A27 1.70494 0.00241 0.00000 0.04165 0.04161 1.74655 A28 2.08698 -0.00019 0.00000 -0.00841 -0.00846 2.07852 A29 2.10641 -0.00066 0.00000 -0.00718 -0.00983 2.09658 A30 2.02265 -0.00004 0.00000 -0.01242 -0.01260 2.01004 D1 1.26950 -0.00484 0.00000 -0.10905 -0.10915 1.16035 D2 -1.51910 -0.00308 0.00000 -0.07596 -0.07591 -1.59501 D3 3.09914 -0.00075 0.00000 -0.02350 -0.02401 3.07514 D4 0.31054 0.00102 0.00000 0.00959 0.00923 0.31977 D5 -0.44363 -0.00330 0.00000 -0.10629 -0.10610 -0.54973 D6 3.05096 -0.00153 0.00000 -0.07320 -0.07286 2.97810 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10310 0.00039 0.00000 0.00672 0.00757 -2.09553 D9 2.14644 0.00057 0.00000 0.01968 0.02140 2.16784 D10 -2.14644 -0.00057 0.00000 -0.01968 -0.02140 -2.16784 D11 2.03365 -0.00017 0.00000 -0.01296 -0.01384 2.01981 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10310 -0.00039 0.00000 -0.00672 -0.00757 2.09553 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03365 0.00017 0.00000 0.01296 0.01384 -2.01981 D16 -1.27046 0.00485 0.00000 0.10758 0.10777 -1.16269 D17 -3.12743 0.00155 0.00000 0.05404 0.05454 -3.07289 D18 0.42815 0.00386 0.00000 0.12593 0.12570 0.55384 D19 1.51780 0.00308 0.00000 0.07462 0.07467 1.59246 D20 -0.33918 -0.00021 0.00000 0.02108 0.02145 -0.31774 D21 -3.06679 0.00210 0.00000 0.09297 0.09260 -2.97419 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09875 -0.00043 0.00000 -0.00376 -0.00406 2.09469 D24 -2.15736 -0.00032 0.00000 -0.01042 -0.01115 -2.16851 D25 2.15736 0.00032 0.00000 0.01042 0.01115 2.16851 D26 -2.02708 -0.00011 0.00000 0.00665 0.00710 -2.01998 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09875 0.00043 0.00000 0.00376 0.00406 -2.09469 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02708 0.00011 0.00000 -0.00665 -0.00710 2.01998 D31 1.27046 -0.00485 0.00000 -0.10758 -0.10777 1.16269 D32 -1.51780 -0.00308 0.00000 -0.07462 -0.07467 -1.59246 D33 -0.42815 -0.00386 0.00000 -0.12593 -0.12570 -0.55384 D34 3.06679 -0.00210 0.00000 -0.09297 -0.09260 2.97419 D35 3.12743 -0.00155 0.00000 -0.05404 -0.05454 3.07289 D36 0.33918 0.00021 0.00000 -0.02108 -0.02145 0.31774 D37 -1.26950 0.00484 0.00000 0.10905 0.10915 -1.16035 D38 0.44363 0.00330 0.00000 0.10629 0.10610 0.54973 D39 -3.09914 0.00075 0.00000 0.02350 0.02401 -3.07514 D40 1.51910 0.00308 0.00000 0.07596 0.07591 1.59501 D41 -3.05096 0.00153 0.00000 0.07320 0.07286 -2.97810 D42 -0.31054 -0.00102 0.00000 -0.00959 -0.00923 -0.31977 Item Value Threshold Converged? Maximum Force 0.004846 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.209629 0.001800 NO RMS Displacement 0.052570 0.001200 NO Predicted change in Energy=-3.735407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492477 -1.290822 -1.243568 2 6 0 -1.821134 0.000491 -1.598073 3 6 0 -1.705832 1.032539 -0.687797 4 6 0 -3.190695 0.555289 0.762201 5 6 0 -3.735664 -0.614858 0.271504 6 6 0 -2.986407 -1.770985 0.215284 7 1 0 -1.643116 -2.094862 -1.938023 8 1 0 -0.715750 -1.451871 -0.520136 9 1 0 -2.489685 0.137569 -2.431987 10 1 0 -2.022937 2.023034 -0.951508 11 1 0 -0.936320 0.983166 0.058944 12 1 0 -2.444943 0.498280 1.532144 13 1 0 -3.759411 1.464914 0.744194 14 1 0 -4.588804 -0.537109 -0.382155 15 1 0 -2.227686 -1.937822 0.956299 16 1 0 -3.398686 -2.659120 -0.223674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378832 0.000000 3 C 2.398417 1.380949 0.000000 4 C 3.211725 2.784671 2.129573 0.000000 5 C 2.790028 2.745797 2.784671 1.380949 0.000000 6 C 2.142575 2.790028 3.211725 2.398417 1.378832 7 H 1.073053 2.130203 3.368626 4.087727 3.383959 8 H 1.073590 2.119711 2.679676 3.434884 3.232207 9 H 2.108805 1.077572 2.111302 3.296777 3.070419 10 H 3.368727 2.132944 1.072930 2.540617 3.374562 11 H 2.678968 2.119965 1.073410 2.399970 3.230355 12 H 3.436954 3.230355 2.399970 1.073410 2.119965 13 H 4.084637 3.374562 2.540617 1.072930 2.132944 14 H 3.301114 3.070419 3.296777 2.111302 1.077572 15 H 2.408019 3.232207 3.434884 2.679676 2.119711 16 H 2.558526 3.383959 4.087727 3.368626 2.130203 6 7 8 9 10 6 C 0.000000 7 H 2.558526 0.000000 8 H 2.408019 1.812139 0.000000 9 H 3.301114 2.438120 3.054232 0.000000 10 H 4.084637 4.251417 3.737617 2.442263 0.000000 11 H 3.436954 3.736536 2.512646 3.054949 1.811926 12 H 2.678968 4.405607 3.317386 3.980760 2.944740 13 H 3.368727 4.934065 4.401140 3.669083 2.490431 14 H 2.108805 3.677553 3.982006 3.010532 3.669083 15 H 1.073590 2.956938 2.168401 3.982006 4.401140 16 H 1.073053 2.517818 2.956938 3.677553 4.934065 11 12 13 14 15 11 H 0.000000 12 H 2.163649 0.000000 13 H 2.944740 1.811926 0.000000 14 H 3.980760 3.054949 2.442263 0.000000 15 H 3.317386 2.512646 3.737617 3.054232 0.000000 16 H 4.405607 3.736536 4.251417 2.438120 1.812139 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 0.183438 1.199083 1.071288 2 6 0 -0.427346 0.000270 1.372898 3 6 0 0.183438 -1.199326 1.064786 4 6 0 0.183438 -1.199326 -1.064786 5 6 0 -0.427346 0.000270 -1.372898 6 6 0 0.183438 1.199083 -1.071288 7 1 0 -0.325441 2.124978 1.258909 8 1 0 1.255413 1.256516 1.084200 9 1 0 -1.496757 0.000889 1.505266 10 1 0 -0.325607 -2.126417 1.245216 11 1 0 1.255209 -1.256129 1.081824 12 1 0 1.255209 -1.256129 -1.081824 13 1 0 -0.325607 -2.126417 -1.245216 14 1 0 -1.496757 0.000889 -1.505266 15 1 0 1.255413 1.256516 -1.084200 16 1 0 -0.325441 2.124978 -1.258909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573102 3.8028950 2.4156197 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 229.6905796224 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= 5.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000523 Ang= 0.06 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) = -231.602098685 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 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 -0.001920827 -0.000729424 -0.001551396 2 6 0.003474452 -0.000498716 0.000226570 3 6 -0.004160018 0.000850717 0.001298336 4 6 0.000851846 0.002461580 -0.003595849 5 6 0.000467095 -0.001465311 0.003163314 6 6 -0.001298236 -0.000529317 -0.002159368 7 1 0.000597941 -0.000162356 -0.000556836 8 1 0.001583171 0.000251533 -0.001541321 9 1 0.002284484 0.000338594 -0.000125116 10 1 0.001146097 0.000592912 -0.001008597 11 1 0.002026935 0.000974153 -0.001655721 12 1 -0.001820496 -0.000262450 0.002101373 13 1 -0.001111266 -0.000132627 0.001195763 14 1 -0.000161425 -0.000447546 0.002263363 15 1 -0.001498314 -0.000738888 0.001467811 16 1 -0.000461441 -0.000502853 0.000477672 ------------------------------------------------------------------- Cartesian Forces: Max 0.004160018 RMS 0.001583577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004111858 RMS 0.001126643 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 --- -0.21909 0.00603 0.01450 0.01631 0.02079 Eigenvalues --- 0.02520 0.04138 0.04964 0.05253 0.06224 Eigenvalues --- 0.06269 0.06393 0.06601 0.06640 0.07008 Eigenvalues --- 0.07927 0.08189 0.08283 0.08286 0.08679 Eigenvalues --- 0.09691 0.09894 0.14849 0.14872 0.15779 Eigenvalues --- 0.16240 0.19092 0.31525 0.36030 0.36030 Eigenvalues --- 0.36030 0.36032 0.36061 0.36063 0.36063 Eigenvalues --- 0.36069 0.36367 0.38691 0.39301 0.40590 Eigenvalues --- 0.41486 0.489361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.58967 -0.56419 0.18364 0.18364 -0.17609 R5 D35 D17 D36 D20 1 -0.17609 -0.13254 0.13254 -0.13125 0.13125 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06476 0.18364 -0.00157 -0.21909 2 R2 -0.57921 -0.56419 0.00000 0.00603 3 R3 0.00413 -0.00112 0.00000 0.01450 4 R4 0.00343 -0.00100 0.00298 0.01631 5 R5 -0.06500 -0.17609 0.00000 0.02079 6 R6 0.00000 0.01969 0.00103 0.02520 7 R7 0.57716 0.58967 0.00000 0.04138 8 R8 -0.00419 -0.00242 0.00012 0.04964 9 R9 -0.00348 0.00099 0.00000 0.05253 10 R10 -0.06500 -0.17609 -0.00084 0.06224 11 R11 -0.00348 0.00099 0.00000 0.06269 12 R12 -0.00419 -0.00242 0.00000 0.06393 13 R13 0.06476 0.18364 0.00000 0.06601 14 R14 0.00000 0.01969 -0.00015 0.06640 15 R15 0.00343 -0.00100 -0.00363 0.07008 16 R16 0.00413 -0.00112 0.00000 0.07927 17 A1 0.10875 0.10288 0.00064 0.08189 18 A2 -0.04280 -0.03213 -0.00213 0.08283 19 A3 -0.01766 -0.02277 0.00000 0.08286 20 A4 0.04432 0.00109 0.00000 0.08679 21 A5 0.00892 0.02548 0.00076 0.09691 22 A6 -0.01627 -0.00636 0.00169 0.09894 23 A7 -0.00016 -0.03705 -0.00018 0.14849 24 A8 -0.01042 0.02060 0.00000 0.14872 25 A9 0.01031 0.01430 0.00000 0.15779 26 A10 -0.10733 -0.09273 -0.00018 0.16240 27 A11 0.04262 0.03145 0.00000 0.19092 28 A12 0.01824 0.02494 0.00601 0.31525 29 A13 -0.04458 -0.03167 0.00050 0.36030 30 A14 -0.01043 -0.00282 0.00000 0.36030 31 A15 0.01633 0.00432 0.00000 0.36030 32 A16 -0.10733 -0.09273 0.00003 0.36032 33 A17 -0.01043 -0.00282 0.00024 0.36061 34 A18 -0.04458 -0.03167 0.00000 0.36063 35 A19 0.01824 0.02494 0.00000 0.36063 36 A20 0.04262 0.03145 0.00069 0.36069 37 A21 0.01633 0.00432 0.00000 0.36367 38 A22 -0.00016 -0.03705 -0.00530 0.38691 39 A23 0.01031 0.01430 0.00000 0.39301 40 A24 -0.01042 0.02060 0.00216 0.40590 41 A25 0.10875 0.10288 0.00000 0.41486 42 A26 0.00892 0.02548 -0.00268 0.48936 43 A27 0.04432 0.00109 0.000001000.00000 44 A28 -0.01766 -0.02277 0.000001000.00000 45 A29 -0.04280 -0.03213 0.000001000.00000 46 A30 -0.01627 -0.00636 0.000001000.00000 47 D1 0.05505 0.05947 0.000001000.00000 48 D2 0.05361 0.06210 0.000001000.00000 49 D3 0.16663 0.11817 0.000001000.00000 50 D4 0.16519 0.12080 0.000001000.00000 51 D5 -0.01465 -0.02480 0.000001000.00000 52 D6 -0.01609 -0.02217 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00028 0.00201 0.000001000.00000 55 D9 0.01069 0.00322 0.000001000.00000 56 D10 -0.01069 -0.00322 0.000001000.00000 57 D11 -0.01041 -0.00121 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00028 -0.00201 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01041 0.00121 0.000001000.00000 62 D16 0.05780 0.04257 0.000001000.00000 63 D17 0.16898 0.13254 0.000001000.00000 64 D18 -0.01248 -0.00793 0.000001000.00000 65 D19 0.05479 0.04128 0.000001000.00000 66 D20 0.16597 0.13125 0.000001000.00000 67 D21 -0.01548 -0.00922 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00011 0.01113 0.000001000.00000 70 D24 0.01003 0.01182 0.000001000.00000 71 D25 -0.01003 -0.01182 0.000001000.00000 72 D26 -0.01014 -0.00069 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00011 -0.01113 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01014 0.00069 0.000001000.00000 77 D31 -0.05780 -0.04257 0.000001000.00000 78 D32 -0.05479 -0.04128 0.000001000.00000 79 D33 0.01248 0.00793 0.000001000.00000 80 D34 0.01548 0.00922 0.000001000.00000 81 D35 -0.16898 -0.13254 0.000001000.00000 82 D36 -0.16597 -0.13125 0.000001000.00000 83 D37 -0.05505 -0.05947 0.000001000.00000 84 D38 0.01465 0.02480 0.000001000.00000 85 D39 -0.16663 -0.11817 0.000001000.00000 86 D40 -0.05361 -0.06210 0.000001000.00000 87 D41 0.01609 0.02217 0.000001000.00000 88 D42 -0.16519 -0.12080 0.000001000.00000 RFO step: Lambda0=1.126451464D-05 Lambda=-1.05798921D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01536466 RMS(Int)= 0.00025949 Iteration 2 RMS(Cart)= 0.00023885 RMS(Int)= 0.00016872 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016872 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60561 0.00062 0.00000 0.00599 0.00600 2.61161 R2 4.04888 0.00411 0.00000 -0.03083 -0.03082 4.01806 R3 2.02778 0.00040 0.00000 0.00154 0.00154 2.02931 R4 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R5 2.60962 0.00152 0.00000 0.00688 0.00688 2.61649 R6 2.03632 -0.00128 0.00000 -0.00064 -0.00064 2.03567 R7 4.02431 0.00311 0.00000 -0.02272 -0.02272 4.00159 R8 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R9 2.02845 0.00026 0.00000 0.00090 0.00090 2.02935 R10 2.60962 0.00152 0.00000 0.00688 0.00688 2.61649 R11 2.02845 0.00026 0.00000 0.00090 0.00090 2.02935 R12 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R13 2.60561 0.00062 0.00000 0.00599 0.00600 2.61161 R14 2.03632 -0.00128 0.00000 -0.00064 -0.00064 2.03567 R15 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R16 2.02778 0.00040 0.00000 0.00154 0.00154 2.02931 A1 1.79132 -0.00025 0.00000 0.01108 0.01099 1.80231 A2 2.09658 -0.00010 0.00000 -0.00402 -0.00434 2.09223 A3 2.07852 -0.00040 0.00000 -0.00742 -0.00775 2.07076 A4 1.74655 0.00109 0.00000 0.01572 0.01579 1.76234 A5 1.58282 0.00075 0.00000 0.01805 0.01811 1.60094 A6 2.01004 -0.00022 0.00000 -0.00959 -0.01001 2.00003 A7 2.10660 0.00300 0.00000 0.00499 0.00491 2.11151 A8 2.05555 -0.00137 0.00000 -0.00103 -0.00100 2.05455 A9 2.05652 -0.00159 0.00000 -0.00267 -0.00265 2.05388 A10 1.79581 -0.00013 0.00000 0.00940 0.00930 1.80510 A11 2.09814 -0.00046 0.00000 -0.00786 -0.00818 2.08996 A12 2.07607 -0.00042 0.00000 -0.00629 -0.00675 2.06932 A13 1.73976 0.00156 0.00000 0.01476 0.01488 1.75464 A14 1.58667 0.00104 0.00000 0.02649 0.02654 1.61321 A15 2.01012 -0.00025 0.00000 -0.00930 -0.00988 2.00024 A16 1.79581 -0.00013 0.00000 0.00940 0.00930 1.80510 A17 1.58667 0.00104 0.00000 0.02649 0.02654 1.61321 A18 1.73976 0.00156 0.00000 0.01476 0.01488 1.75464 A19 2.07607 -0.00042 0.00000 -0.00629 -0.00675 2.06932 A20 2.09814 -0.00046 0.00000 -0.00786 -0.00818 2.08996 A21 2.01012 -0.00025 0.00000 -0.00930 -0.00988 2.00024 A22 2.10660 0.00300 0.00000 0.00499 0.00491 2.11151 A23 2.05652 -0.00159 0.00000 -0.00267 -0.00265 2.05388 A24 2.05555 -0.00137 0.00000 -0.00103 -0.00100 2.05455 A25 1.79132 -0.00025 0.00000 0.01108 0.01099 1.80231 A26 1.58282 0.00075 0.00000 0.01805 0.01811 1.60094 A27 1.74655 0.00109 0.00000 0.01572 0.01579 1.76234 A28 2.07852 -0.00040 0.00000 -0.00742 -0.00775 2.07076 A29 2.09658 -0.00010 0.00000 -0.00402 -0.00434 2.09223 A30 2.01004 -0.00022 0.00000 -0.00959 -0.01001 2.00003 D1 1.16035 -0.00115 0.00000 -0.02267 -0.02274 1.13761 D2 -1.59501 -0.00086 0.00000 -0.02574 -0.02577 -1.62078 D3 3.07514 -0.00002 0.00000 0.00274 0.00260 3.07774 D4 0.31977 0.00027 0.00000 -0.00033 -0.00043 0.31935 D5 -0.54973 -0.00176 0.00000 -0.04836 -0.04826 -0.59798 D6 2.97810 -0.00148 0.00000 -0.05142 -0.05129 2.92681 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09553 0.00025 0.00000 0.00129 0.00129 -2.09424 D9 2.16784 0.00022 0.00000 0.00585 0.00585 2.17369 D10 -2.16784 -0.00022 0.00000 -0.00585 -0.00585 -2.17369 D11 2.01981 0.00003 0.00000 -0.00457 -0.00456 2.01525 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09553 -0.00025 0.00000 -0.00129 -0.00129 2.09424 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01981 -0.00003 0.00000 0.00457 0.00456 -2.01525 D16 -1.16269 0.00110 0.00000 0.02359 0.02364 -1.13905 D17 -3.07289 -0.00054 0.00000 0.00224 0.00241 -3.07048 D18 0.55384 0.00211 0.00000 0.05858 0.05846 0.61230 D19 1.59246 0.00086 0.00000 0.02701 0.02703 1.61949 D20 -0.31774 -0.00078 0.00000 0.00566 0.00579 -0.31194 D21 -2.97419 0.00187 0.00000 0.06200 0.06184 -2.91235 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09469 -0.00017 0.00000 0.00214 0.00217 2.09686 D24 -2.16851 -0.00007 0.00000 -0.00065 -0.00056 -2.16907 D25 2.16851 0.00007 0.00000 0.00065 0.00056 2.16907 D26 -2.01998 -0.00011 0.00000 0.00279 0.00273 -2.01725 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09469 0.00017 0.00000 -0.00214 -0.00217 -2.09686 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01998 0.00011 0.00000 -0.00279 -0.00273 2.01725 D31 1.16269 -0.00110 0.00000 -0.02359 -0.02364 1.13905 D32 -1.59246 -0.00086 0.00000 -0.02701 -0.02703 -1.61949 D33 -0.55384 -0.00211 0.00000 -0.05858 -0.05846 -0.61230 D34 2.97419 -0.00187 0.00000 -0.06200 -0.06184 2.91235 D35 3.07289 0.00054 0.00000 -0.00224 -0.00241 3.07048 D36 0.31774 0.00078 0.00000 -0.00566 -0.00579 0.31194 D37 -1.16035 0.00115 0.00000 0.02267 0.02274 -1.13761 D38 0.54973 0.00176 0.00000 0.04836 0.04826 0.59798 D39 -3.07514 0.00002 0.00000 -0.00274 -0.00260 -3.07774 D40 1.59501 0.00086 0.00000 0.02574 0.02577 1.62078 D41 -2.97810 0.00148 0.00000 0.05142 0.05129 -2.92681 D42 -0.31977 -0.00027 0.00000 0.00033 0.00043 -0.31935 Item Value Threshold Converged? Maximum Force 0.004112 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.062857 0.001800 NO RMS Displacement 0.015389 0.001200 NO Predicted change in Energy=-5.381841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499768 -1.297121 -1.241131 2 6 0 -1.811009 0.001157 -1.598258 3 6 0 -1.710992 1.035509 -0.683273 4 6 0 -3.187470 0.560954 0.758538 5 6 0 -3.735767 -0.617479 0.281307 6 6 0 -2.982326 -1.773630 0.206616 7 1 0 -1.639648 -2.094237 -1.946984 8 1 0 -0.709307 -1.460805 -0.533061 9 1 0 -2.456422 0.145880 -2.448508 10 1 0 -2.020007 2.025332 -0.962238 11 1 0 -0.923086 1.001853 0.045631 12 1 0 -2.463057 0.506891 1.549444 13 1 0 -3.770237 1.462791 0.746896 14 1 0 -4.606169 -0.545070 -0.349238 15 1 0 -2.236988 -1.951817 0.958750 16 1 0 -3.407294 -2.662376 -0.220843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382005 0.000000 3 C 2.407693 1.384588 0.000000 4 C 3.209276 2.786127 2.117548 0.000000 5 C 2.789161 2.760466 2.786127 1.384588 0.000000 6 C 2.126266 2.789161 3.209276 2.407693 1.382005 7 H 1.073867 2.131115 3.375999 4.094587 3.397030 8 H 1.073771 2.117953 2.693979 3.449207 3.245590 9 H 2.110734 1.077232 2.112620 3.315398 3.109877 10 H 3.374481 2.132014 1.073807 2.543313 3.387431 11 H 2.696962 2.119474 1.073885 2.414553 3.254068 12 H 3.459724 3.254068 2.414553 1.073885 2.119474 13 H 4.089546 3.387431 2.543313 1.073807 2.132014 14 H 3.318249 3.109877 3.315398 2.112620 1.077232 15 H 2.410725 3.245590 3.449207 2.693979 2.117953 16 H 2.558040 3.397030 4.094587 3.375999 2.131115 6 7 8 9 10 6 C 0.000000 7 H 2.558040 0.000000 8 H 2.410725 1.807194 0.000000 9 H 3.318249 2.436549 3.050047 0.000000 10 H 4.089546 4.252675 3.749037 2.435528 0.000000 11 H 3.459724 3.750967 2.538754 3.050335 1.807359 12 H 2.696962 4.434961 3.359211 4.014224 2.968249 13 H 3.374481 4.944577 4.422103 3.697427 2.510158 14 H 2.110734 3.708498 4.007231 3.083142 3.697427 15 H 1.073771 2.969914 2.190982 4.007231 4.422103 16 H 1.073867 2.535137 2.969914 3.708498 4.944577 11 12 13 14 15 11 H 0.000000 12 H 2.208609 0.000000 13 H 2.968249 1.807359 0.000000 14 H 4.014224 3.050335 2.435528 0.000000 15 H 3.359211 2.538754 3.749037 3.050047 0.000000 16 H 4.434961 3.750967 4.252675 2.436549 1.807194 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180874 1.203663 1.063133 2 6 0 -0.421060 0.000725 1.380233 3 6 0 0.180874 -1.204025 1.058774 4 6 0 0.180874 -1.204025 -1.058774 5 6 0 -0.421060 0.000725 -1.380233 6 6 0 0.180874 1.203663 -1.063133 7 1 0 -0.328196 2.126833 1.267569 8 1 0 1.252259 1.267473 1.095491 9 1 0 -1.486142 0.000602 1.541571 10 1 0 -0.333733 -2.125820 1.255079 11 1 0 1.251685 -1.271265 1.104305 12 1 0 1.251685 -1.271265 -1.104305 13 1 0 -0.333733 -2.125820 -1.255079 14 1 0 -1.486142 0.000602 -1.541571 15 1 0 1.252259 1.267473 -1.095491 16 1 0 -0.328196 2.126833 -1.267569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399872 3.8037487 2.4052180 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 229.3686479390 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000257 Ang= 0.03 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) = -231.602654072 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000688925 0.001743571 -0.002827360 2 6 0.002165651 -0.000511467 0.000793442 3 6 -0.001438564 -0.000416804 -0.001142818 4 6 -0.000994648 -0.000274125 -0.001576311 5 6 0.000973127 -0.000894756 0.001957965 6 6 -0.003210446 0.000490274 0.000980454 7 1 -0.000287485 0.000140034 -0.000226947 8 1 0.000306635 -0.000122014 0.000323796 9 1 0.000687935 -0.000090712 0.000534870 10 1 0.000438732 0.000120873 -0.000640391 11 1 0.000159563 0.000011202 0.000527914 12 1 0.000502172 0.000121319 0.000193350 13 1 -0.000633696 -0.000223816 0.000406856 14 1 0.000555242 -0.000133361 0.000664448 15 1 0.000354061 -0.000106771 0.000277484 16 1 -0.000267204 0.000146553 -0.000246753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210446 RMS 0.000972445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002829839 RMS 0.000611738 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 --- -0.21875 0.00604 0.01426 0.01690 0.02073 Eigenvalues --- 0.02479 0.04188 0.04877 0.05337 0.06086 Eigenvalues --- 0.06248 0.06481 0.06669 0.06735 0.07136 Eigenvalues --- 0.07904 0.08168 0.08261 0.08280 0.08654 Eigenvalues --- 0.09836 0.10030 0.14878 0.14904 0.15927 Eigenvalues --- 0.16299 0.19192 0.31255 0.36027 0.36030 Eigenvalues --- 0.36030 0.36033 0.36061 0.36063 0.36063 Eigenvalues --- 0.36068 0.36367 0.38575 0.39292 0.40576 Eigenvalues --- 0.41522 0.488601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.59834 -0.55741 0.18268 0.18268 -0.17699 R5 D35 D17 D36 D20 1 -0.17699 -0.13024 0.13024 -0.12814 0.12814 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.18268 -0.00190 -0.21875 2 R2 -0.57947 -0.55741 0.00000 0.00604 3 R3 0.00415 -0.00133 0.00000 0.01426 4 R4 0.00345 -0.00109 -0.00039 0.01690 5 R5 -0.06472 -0.17699 0.00000 0.02073 6 R6 0.00000 0.01960 0.00036 0.02479 7 R7 0.57849 0.59834 0.00000 0.04188 8 R8 -0.00417 -0.00265 -0.00022 0.04877 9 R9 -0.00347 0.00084 0.00000 0.05337 10 R10 -0.06472 -0.17699 -0.00038 0.06086 11 R11 -0.00347 0.00084 0.00000 0.06248 12 R12 -0.00417 -0.00265 0.00000 0.06481 13 R13 0.06463 0.18268 0.00000 0.06669 14 R14 0.00000 0.01960 0.00006 0.06735 15 R15 0.00345 -0.00109 0.00016 0.07136 16 R16 0.00415 -0.00133 0.00000 0.07904 17 A1 0.10825 0.10025 0.00010 0.08168 18 A2 -0.04598 -0.03349 0.00000 0.08261 19 A3 -0.02066 -0.02363 0.00023 0.08280 20 A4 0.04532 -0.00152 0.00000 0.08654 21 A5 0.00947 0.02180 -0.00035 0.09836 22 A6 -0.01851 -0.00582 -0.00012 0.10030 23 A7 -0.00002 -0.03671 -0.00001 0.14878 24 A8 -0.01012 0.02039 0.00000 0.14904 25 A9 0.01002 0.01393 0.00000 0.15927 26 A10 -0.10765 -0.09432 -0.00108 0.16299 27 A11 0.04568 0.03547 0.00000 0.19192 28 A12 0.02183 0.02901 0.00219 0.31255 29 A13 -0.04580 -0.03579 0.00083 0.36027 30 A14 -0.01000 -0.00818 0.00000 0.36030 31 A15 0.01898 0.00881 0.00000 0.36030 32 A16 -0.10765 -0.09432 0.00056 0.36033 33 A17 -0.01000 -0.00818 0.00001 0.36061 34 A18 -0.04580 -0.03579 0.00000 0.36063 35 A19 0.02183 0.02901 0.00000 0.36063 36 A20 0.04568 0.03547 -0.00003 0.36068 37 A21 0.01898 0.00881 0.00000 0.36367 38 A22 -0.00002 -0.03671 -0.00149 0.38575 39 A23 0.01002 0.01393 0.00000 0.39292 40 A24 -0.01012 0.02039 0.00033 0.40576 41 A25 0.10825 0.10025 0.00000 0.41522 42 A26 0.00947 0.02180 -0.00440 0.48860 43 A27 0.04532 -0.00152 0.000001000.00000 44 A28 -0.02066 -0.02363 0.000001000.00000 45 A29 -0.04598 -0.03349 0.000001000.00000 46 A30 -0.01851 -0.00582 0.000001000.00000 47 D1 0.05485 0.06361 0.000001000.00000 48 D2 0.05306 0.06708 0.000001000.00000 49 D3 0.16609 0.11670 0.000001000.00000 50 D4 0.16429 0.12018 0.000001000.00000 51 D5 -0.01375 -0.01391 0.000001000.00000 52 D6 -0.01555 -0.01043 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00028 0.00117 0.000001000.00000 55 D9 0.01141 0.00234 0.000001000.00000 56 D10 -0.01141 -0.00234 0.000001000.00000 57 D11 -0.01113 -0.00117 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00028 -0.00117 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01113 0.00117 0.000001000.00000 62 D16 0.05609 0.03631 0.000001000.00000 63 D17 0.16702 0.13024 0.000001000.00000 64 D18 -0.01259 -0.01980 0.000001000.00000 65 D19 0.05363 0.03421 0.000001000.00000 66 D20 0.16456 0.12814 0.000001000.00000 67 D21 -0.01505 -0.02190 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00039 0.01015 0.000001000.00000 70 D24 0.01059 0.01247 0.000001000.00000 71 D25 -0.01059 -0.01247 0.000001000.00000 72 D26 -0.01098 -0.00231 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00039 -0.01015 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01098 0.00231 0.000001000.00000 77 D31 -0.05609 -0.03631 0.000001000.00000 78 D32 -0.05363 -0.03421 0.000001000.00000 79 D33 0.01259 0.01980 0.000001000.00000 80 D34 0.01505 0.02190 0.000001000.00000 81 D35 -0.16702 -0.13024 0.000001000.00000 82 D36 -0.16456 -0.12814 0.000001000.00000 83 D37 -0.05485 -0.06361 0.000001000.00000 84 D38 0.01375 0.01391 0.000001000.00000 85 D39 -0.16609 -0.11670 0.000001000.00000 86 D40 -0.05306 -0.06708 0.000001000.00000 87 D41 0.01555 0.01043 0.000001000.00000 88 D42 -0.16429 -0.12018 0.000001000.00000 RFO step: Lambda0=1.642979505D-05 Lambda=-9.11295598D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00433804 RMS(Int)= 0.00001625 Iteration 2 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000657 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 -0.00155 0.00000 -0.00013 -0.00013 2.61148 R2 4.01806 0.00283 0.00000 -0.00749 -0.00750 4.01057 R3 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R4 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R5 2.61649 -0.00085 0.00000 -0.00279 -0.00279 2.61370 R6 2.03567 -0.00085 0.00000 -0.00099 -0.00099 2.03468 R7 4.00159 0.00107 0.00000 0.00484 0.00484 4.00643 R8 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R9 2.02935 0.00048 0.00000 0.00150 0.00150 2.03085 R10 2.61649 -0.00085 0.00000 -0.00279 -0.00279 2.61370 R11 2.02935 0.00048 0.00000 0.00150 0.00150 2.03085 R12 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R13 2.61161 -0.00155 0.00000 -0.00013 -0.00013 2.61148 R14 2.03567 -0.00085 0.00000 -0.00099 -0.00099 2.03468 R15 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R16 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 A1 1.80231 -0.00002 0.00000 0.00497 0.00495 1.80726 A2 2.09223 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A3 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A4 1.76234 0.00050 0.00000 0.00271 0.00273 1.76507 A5 1.60094 -0.00051 0.00000 -0.00047 -0.00046 1.60047 A6 2.00003 0.00013 0.00000 -0.00037 -0.00038 1.99966 A7 2.11151 0.00126 0.00000 0.00137 0.00135 2.11287 A8 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A9 2.05388 -0.00073 0.00000 -0.00205 -0.00205 2.05182 A10 1.80510 0.00026 0.00000 0.00278 0.00277 1.80787 A11 2.08996 -0.00044 0.00000 -0.00320 -0.00320 2.08676 A12 2.06932 0.00018 0.00000 0.00180 0.00180 2.07112 A13 1.75464 0.00078 0.00000 0.00344 0.00345 1.75809 A14 1.61321 -0.00067 0.00000 -0.00315 -0.00315 1.61006 A15 2.00024 0.00007 0.00000 -0.00020 -0.00020 2.00004 A16 1.80510 0.00026 0.00000 0.00278 0.00277 1.80787 A17 1.61321 -0.00067 0.00000 -0.00315 -0.00315 1.61006 A18 1.75464 0.00078 0.00000 0.00344 0.00345 1.75809 A19 2.06932 0.00018 0.00000 0.00180 0.00180 2.07112 A20 2.08996 -0.00044 0.00000 -0.00320 -0.00320 2.08676 A21 2.00024 0.00007 0.00000 -0.00020 -0.00020 2.00004 A22 2.11151 0.00126 0.00000 0.00137 0.00135 2.11287 A23 2.05388 -0.00073 0.00000 -0.00205 -0.00205 2.05182 A24 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A25 1.80231 -0.00002 0.00000 0.00497 0.00495 1.80726 A26 1.60094 -0.00051 0.00000 -0.00047 -0.00046 1.60047 A27 1.76234 0.00050 0.00000 0.00271 0.00273 1.76507 A28 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A29 2.09223 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A30 2.00003 0.00013 0.00000 -0.00037 -0.00038 1.99966 D1 1.13761 -0.00100 0.00000 -0.00814 -0.00814 1.12947 D2 -1.62078 -0.00060 0.00000 -0.00157 -0.00157 -1.62236 D3 3.07774 -0.00050 0.00000 -0.00295 -0.00296 3.07478 D4 0.31935 -0.00010 0.00000 0.00361 0.00360 0.32295 D5 -0.59798 -0.00042 0.00000 -0.01062 -0.01062 -0.60861 D6 2.92681 -0.00002 0.00000 -0.00406 -0.00406 2.92275 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09424 0.00000 0.00000 -0.00100 -0.00100 -2.09524 D9 2.17369 -0.00007 0.00000 -0.00086 -0.00085 2.17284 D10 -2.17369 0.00007 0.00000 0.00086 0.00085 -2.17284 D11 2.01525 0.00007 0.00000 -0.00014 -0.00015 2.01511 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09424 0.00000 0.00000 0.00100 0.00100 2.09524 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01525 -0.00007 0.00000 0.00014 0.00015 -2.01511 D16 -1.13905 0.00086 0.00000 0.00927 0.00927 -1.12978 D17 -3.07048 -0.00009 0.00000 0.00454 0.00455 -3.06593 D18 0.61230 0.00028 0.00000 0.00780 0.00780 0.62010 D19 1.61949 0.00048 0.00000 0.00284 0.00284 1.62233 D20 -0.31194 -0.00047 0.00000 -0.00189 -0.00188 -0.31383 D21 -2.91235 -0.00010 0.00000 0.00137 0.00137 -2.91098 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09686 0.00004 0.00000 0.00145 0.00145 2.09831 D24 -2.16907 0.00006 0.00000 0.00100 0.00100 -2.16807 D25 2.16907 -0.00006 0.00000 -0.00100 -0.00100 2.16807 D26 -2.01725 -0.00002 0.00000 0.00045 0.00045 -2.01680 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09686 -0.00004 0.00000 -0.00145 -0.00145 -2.09831 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01725 0.00002 0.00000 -0.00045 -0.00045 2.01680 D31 1.13905 -0.00086 0.00000 -0.00927 -0.00927 1.12978 D32 -1.61949 -0.00048 0.00000 -0.00284 -0.00284 -1.62233 D33 -0.61230 -0.00028 0.00000 -0.00780 -0.00780 -0.62010 D34 2.91235 0.00010 0.00000 -0.00137 -0.00137 2.91098 D35 3.07048 0.00009 0.00000 -0.00454 -0.00455 3.06593 D36 0.31194 0.00047 0.00000 0.00189 0.00188 0.31383 D37 -1.13761 0.00100 0.00000 0.00814 0.00814 -1.12947 D38 0.59798 0.00042 0.00000 0.01062 0.01062 0.60861 D39 -3.07774 0.00050 0.00000 0.00295 0.00296 -3.07478 D40 1.62078 0.00060 0.00000 0.00157 0.00157 1.62236 D41 -2.92681 0.00002 0.00000 0.00406 0.00406 -2.92275 D42 -0.31935 0.00010 0.00000 -0.00361 -0.00360 -0.32295 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.016769 0.001800 NO RMS Displacement 0.004341 0.001200 NO Predicted change in Energy=-3.742137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501466 -1.297478 -1.240074 2 6 0 -1.805270 0.002008 -1.598947 3 6 0 -1.710503 1.035496 -0.684658 4 6 0 -3.188768 0.560367 0.758896 5 6 0 -3.736529 -0.618718 0.286966 6 6 0 -2.981258 -1.773098 0.204972 7 1 0 -1.641679 -2.091552 -1.949545 8 1 0 -0.710608 -1.465187 -0.532225 9 1 0 -2.447548 0.147733 -2.450732 10 1 0 -2.018939 2.024312 -0.968783 11 1 0 -0.924844 1.005252 0.047980 12 1 0 -2.461938 0.511215 1.548983 13 1 0 -3.776103 1.459542 0.747122 14 1 0 -4.608614 -0.546855 -0.340408 15 1 0 -2.234861 -1.955097 0.956238 16 1 0 -3.410621 -2.660108 -0.222137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381937 0.000000 3 C 2.407270 1.383113 0.000000 4 C 3.208497 2.790207 2.120109 0.000000 5 C 2.790712 2.769789 2.790207 1.383113 0.000000 6 C 2.122300 2.790712 3.208497 2.407270 1.381937 7 H 1.074041 2.129008 3.373885 4.094119 3.399944 8 H 1.074538 2.118689 2.697488 3.451251 3.247119 9 H 2.109360 1.076706 2.109591 3.319847 3.121524 10 H 3.372782 2.128960 1.074065 2.548825 3.393026 11 H 2.700767 2.119909 1.074679 2.414265 3.255759 12 H 3.460161 3.255759 2.414265 1.074679 2.119909 13 H 4.089508 3.393026 2.548825 1.074065 2.128960 14 H 3.320723 3.121524 3.319847 2.109591 1.076706 15 H 2.407097 3.247119 3.451251 2.697488 2.118689 16 H 2.556918 3.399944 4.094119 3.373885 2.129008 6 7 8 9 10 6 C 0.000000 7 H 2.556918 0.000000 8 H 2.407097 1.807767 0.000000 9 H 3.320723 2.432080 3.049450 0.000000 10 H 4.089508 4.247888 3.752188 2.429285 0.000000 11 H 3.460161 3.754218 2.546685 3.049185 1.808130 12 H 2.700767 4.436994 3.362253 4.016223 2.970666 13 H 3.372782 4.943485 4.425836 3.702994 2.520102 14 H 2.109360 3.711889 4.009311 3.099375 3.702994 15 H 1.074538 2.968849 2.186065 4.009311 4.425836 16 H 1.074041 2.536997 2.968849 3.711889 4.943485 11 12 13 14 15 11 H 0.000000 12 H 2.204482 0.000000 13 H 2.970666 1.808130 0.000000 14 H 4.016223 3.049185 2.429285 0.000000 15 H 3.362253 2.546685 3.752188 3.049450 0.000000 16 H 4.436994 3.754218 4.247888 2.432080 1.807767 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 -0.374613 1.157861 1.061150 2 6 0 -0.374613 -0.185619 1.384894 3 6 0 0.696696 -0.997885 1.060054 4 6 0 0.696696 -0.997885 -1.060054 5 6 0 -0.374613 -0.185619 -1.384894 6 6 0 -0.374613 1.157861 -1.061150 7 1 0 -1.243165 1.754676 1.268498 8 1 0 0.555099 1.695682 1.093032 9 1 0 -1.327216 -0.659631 1.549687 10 1 0 0.642425 -2.051770 1.260051 11 1 0 1.688040 -0.585100 1.102241 12 1 0 1.688040 -0.585100 -1.102241 13 1 0 0.642425 -2.051770 -1.260051 14 1 0 -1.327216 -0.659631 -1.549687 15 1 0 0.555099 1.695682 -1.093032 16 1 0 -1.243165 1.754676 -1.268498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449109 3.7969530 2.4016818 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 229.3377878421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973521 0.000000 0.000000 -0.228596 Ang= -26.43 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) = -231.602703514 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.001149108 0.000245924 -0.001997343 2 6 0.000562783 -0.000291080 0.001237708 3 6 -0.000068712 0.000724226 -0.001025136 4 6 -0.001201611 0.000360101 0.000081162 5 6 0.001281750 -0.000059997 0.000535623 6 6 -0.001941565 -0.000747449 0.001020760 7 1 -0.000168055 -0.000013558 -0.000010659 8 1 -0.000033840 0.000011886 -0.000131710 9 1 0.000517399 -0.000068460 0.000066663 10 1 0.000366903 0.000089938 -0.000210346 11 1 -0.000384648 -0.000075040 0.000175459 12 1 0.000179412 0.000106255 -0.000375357 13 1 -0.000217684 -0.000097954 0.000360515 14 1 0.000099004 -0.000202937 0.000475235 15 1 -0.000129710 -0.000018927 -0.000038091 16 1 -0.000010532 0.000037071 -0.000164483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997343 RMS 0.000631768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835472 RMS 0.000394028 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20892 0.00602 0.01242 0.01419 0.02077 Eigenvalues --- 0.03065 0.04190 0.05047 0.05339 0.06140 Eigenvalues --- 0.06249 0.06486 0.06681 0.06804 0.07130 Eigenvalues --- 0.07894 0.08173 0.08276 0.08285 0.08672 Eigenvalues --- 0.09771 0.10089 0.14849 0.14877 0.15980 Eigenvalues --- 0.16282 0.19236 0.28877 0.36030 0.36030 Eigenvalues --- 0.36031 0.36058 0.36063 0.36063 0.36064 Eigenvalues --- 0.36171 0.36367 0.37877 0.39312 0.40528 Eigenvalues --- 0.41539 0.471121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.61939 -0.52254 0.18215 0.18215 -0.17586 R10 D20 D36 D39 D3 1 -0.17586 0.13587 -0.13587 -0.12779 0.12779 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06464 0.18215 -0.00099 -0.20892 2 R2 -0.57904 -0.52254 0.00000 0.00602 3 R3 0.00416 -0.00210 -0.00082 0.01242 4 R4 0.00346 -0.00421 0.00000 0.01419 5 R5 -0.06460 -0.17586 0.00000 0.02077 6 R6 0.00000 0.01973 -0.00045 0.03065 7 R7 0.57941 0.61939 0.00000 0.04190 8 R8 -0.00416 -0.00368 -0.00027 0.05047 9 R9 -0.00345 -0.00253 0.00000 0.05339 10 R10 -0.06460 -0.17586 0.00014 0.06140 11 R11 -0.00345 -0.00253 0.00000 0.06249 12 R12 -0.00416 -0.00368 0.00000 0.06486 13 R13 0.06464 0.18215 0.00000 0.06681 14 R14 0.00000 0.01973 -0.00012 0.06804 15 R15 0.00346 -0.00421 0.00003 0.07130 16 R16 0.00416 -0.00210 0.00000 0.07894 17 A1 0.10790 0.08340 0.00017 0.08173 18 A2 -0.04661 -0.02283 0.00000 0.08276 19 A3 -0.02112 -0.02392 0.00022 0.08285 20 A4 0.04579 -0.00964 0.00000 0.08672 21 A5 0.00969 0.01917 -0.00033 0.09771 22 A6 -0.01879 -0.00273 0.00010 0.10089 23 A7 0.00008 -0.03101 0.00000 0.14849 24 A8 -0.00990 0.02064 0.00000 0.14877 25 A9 0.00987 0.01572 0.00000 0.15980 26 A10 -0.10824 -0.10834 0.00028 0.16282 27 A11 0.04616 0.04667 0.00000 0.19236 28 A12 0.02186 0.02668 0.00279 0.28877 29 A13 -0.04606 -0.04501 0.00000 0.36030 30 A14 -0.00928 -0.00645 0.00000 0.36030 31 A15 0.01906 0.01163 0.00002 0.36031 32 A16 -0.10824 -0.10834 0.00004 0.36058 33 A17 -0.00928 -0.00645 0.00000 0.36063 34 A18 -0.04606 -0.04501 0.00000 0.36063 35 A19 0.02186 0.02668 0.00002 0.36064 36 A20 0.04616 0.04667 -0.00025 0.36171 37 A21 0.01906 0.01163 0.00000 0.36367 38 A22 0.00008 -0.03101 -0.00136 0.37877 39 A23 0.00987 0.01572 0.00000 0.39312 40 A24 -0.00990 0.02064 0.00065 0.40528 41 A25 0.10790 0.08340 0.00000 0.41539 42 A26 0.00969 0.01917 -0.00116 0.47112 43 A27 0.04579 -0.00964 0.000001000.00000 44 A28 -0.02112 -0.02392 0.000001000.00000 45 A29 -0.04661 -0.02283 0.000001000.00000 46 A30 -0.01879 -0.00273 0.000001000.00000 47 D1 0.05553 0.09189 0.000001000.00000 48 D2 0.05325 0.07275 0.000001000.00000 49 D3 0.16643 0.12779 0.000001000.00000 50 D4 0.16415 0.10865 0.000001000.00000 51 D5 -0.01308 0.02754 0.000001000.00000 52 D6 -0.01536 0.00840 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00043 0.00480 0.000001000.00000 55 D9 0.01168 0.00437 0.000001000.00000 56 D10 -0.01168 -0.00437 0.000001000.00000 57 D11 -0.01126 0.00043 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00043 -0.00480 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01126 -0.00043 0.000001000.00000 62 D16 0.05492 0.00607 0.000001000.00000 63 D17 0.16601 0.11568 0.000001000.00000 64 D18 -0.01347 -0.05735 0.000001000.00000 65 D19 0.05295 0.02626 0.000001000.00000 66 D20 0.16404 0.13587 0.000001000.00000 67 D21 -0.01544 -0.03716 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00011 0.00576 0.000001000.00000 70 D24 0.01115 0.01019 0.000001000.00000 71 D25 -0.01115 -0.01019 0.000001000.00000 72 D26 -0.01126 -0.00442 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00011 -0.00576 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01126 0.00442 0.000001000.00000 77 D31 -0.05492 -0.00607 0.000001000.00000 78 D32 -0.05295 -0.02626 0.000001000.00000 79 D33 0.01347 0.05735 0.000001000.00000 80 D34 0.01544 0.03716 0.000001000.00000 81 D35 -0.16601 -0.11568 0.000001000.00000 82 D36 -0.16404 -0.13587 0.000001000.00000 83 D37 -0.05553 -0.09189 0.000001000.00000 84 D38 0.01308 -0.02754 0.000001000.00000 85 D39 -0.16643 -0.12779 0.000001000.00000 86 D40 -0.05325 -0.07275 0.000001000.00000 87 D41 0.01536 -0.00840 0.000001000.00000 88 D42 -0.16415 -0.10865 0.000001000.00000 RFO step: Lambda0=4.651035211D-06 Lambda=-1.00171576D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00967248 RMS(Int)= 0.00006437 Iteration 2 RMS(Cart)= 0.00006361 RMS(Int)= 0.00002226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002226 ClnCor: largest displacement from symmetrization is 5.53D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00015 0.00000 0.00371 0.00371 2.61519 R2 4.01057 0.00184 0.00000 -0.01320 -0.01321 3.99735 R3 2.02964 0.00004 0.00000 0.00051 0.00051 2.03016 R4 2.03058 -0.00011 0.00000 -0.00022 -0.00022 2.03036 R5 2.61370 0.00007 0.00000 -0.00024 -0.00024 2.61347 R6 2.03468 -0.00037 0.00000 -0.00042 -0.00042 2.03426 R7 4.00643 0.00095 0.00000 0.00652 0.00654 4.01296 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03030 R10 2.61370 0.00007 0.00000 -0.00024 -0.00024 2.61347 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03030 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61148 -0.00015 0.00000 0.00371 0.00371 2.61519 R14 2.03468 -0.00037 0.00000 -0.00042 -0.00042 2.03426 R15 2.03058 -0.00011 0.00000 -0.00022 -0.00022 2.03036 R16 2.02964 0.00004 0.00000 0.00051 0.00051 2.03016 A1 1.80726 -0.00024 0.00000 0.00502 0.00496 1.81222 A2 2.08861 0.00000 0.00000 -0.00412 -0.00413 2.08448 A3 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A4 1.76507 0.00030 0.00000 0.00364 0.00369 1.76876 A5 1.60047 -0.00016 0.00000 0.00493 0.00493 1.60540 A6 1.99966 0.00001 0.00000 -0.00270 -0.00274 1.99692 A7 2.11287 0.00139 0.00000 0.00996 0.00993 2.12279 A8 2.05313 -0.00068 0.00000 -0.00510 -0.00509 2.04804 A9 2.05182 -0.00066 0.00000 -0.00370 -0.00370 2.04813 A10 1.80787 -0.00008 0.00000 0.00150 0.00144 1.80931 A11 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A12 2.07112 0.00011 0.00000 0.00238 0.00238 2.07350 A13 1.75809 0.00051 0.00000 0.00826 0.00828 1.76637 A14 1.61006 -0.00044 0.00000 -0.00921 -0.00918 1.60089 A15 2.00004 -0.00001 0.00000 -0.00193 -0.00191 1.99813 A16 1.80787 -0.00008 0.00000 0.00150 0.00144 1.80931 A17 1.61006 -0.00044 0.00000 -0.00921 -0.00918 1.60089 A18 1.75809 0.00051 0.00000 0.00826 0.00828 1.76637 A19 2.07112 0.00011 0.00000 0.00238 0.00238 2.07350 A20 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A21 2.00004 -0.00001 0.00000 -0.00193 -0.00191 1.99813 A22 2.11287 0.00139 0.00000 0.00996 0.00993 2.12279 A23 2.05182 -0.00066 0.00000 -0.00370 -0.00370 2.04813 A24 2.05313 -0.00068 0.00000 -0.00510 -0.00509 2.04804 A25 1.80726 -0.00024 0.00000 0.00502 0.00496 1.81222 A26 1.60047 -0.00016 0.00000 0.00493 0.00493 1.60540 A27 1.76507 0.00030 0.00000 0.00364 0.00369 1.76876 A28 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A29 2.08861 0.00000 0.00000 -0.00412 -0.00413 2.08448 A30 1.99966 0.00001 0.00000 -0.00270 -0.00274 1.99692 D1 1.12947 -0.00048 0.00000 -0.01135 -0.01138 1.11809 D2 -1.62236 -0.00046 0.00000 -0.01370 -0.01372 -1.63608 D3 3.07478 -0.00027 0.00000 -0.00525 -0.00529 3.06949 D4 0.32295 -0.00025 0.00000 -0.00760 -0.00762 0.31533 D5 -0.60861 -0.00016 0.00000 -0.02013 -0.02013 -0.62874 D6 2.92275 -0.00014 0.00000 -0.02248 -0.02246 2.90029 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09524 0.00005 0.00000 -0.00213 -0.00213 -2.09738 D9 2.17284 0.00004 0.00000 -0.00096 -0.00096 2.17188 D10 -2.17284 -0.00004 0.00000 0.00096 0.00096 -2.17188 D11 2.01511 0.00002 0.00000 -0.00117 -0.00117 2.01393 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09524 -0.00005 0.00000 0.00213 0.00213 2.09738 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01511 -0.00002 0.00000 0.00117 0.00117 -2.01393 D16 -1.12978 0.00040 0.00000 0.01315 0.01316 -1.11663 D17 -3.06593 -0.00013 0.00000 0.00229 0.00231 -3.06363 D18 0.62010 -0.00014 0.00000 0.00391 0.00391 0.62400 D19 1.62233 0.00037 0.00000 0.01520 0.01519 1.63752 D20 -0.31383 -0.00016 0.00000 0.00434 0.00434 -0.30948 D21 -2.91098 -0.00017 0.00000 0.00596 0.00595 -2.90504 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09831 -0.00004 0.00000 -0.00002 -0.00001 2.09830 D24 -2.16807 -0.00008 0.00000 -0.00299 -0.00301 -2.17108 D25 2.16807 0.00008 0.00000 0.00299 0.00301 2.17108 D26 -2.01680 0.00005 0.00000 0.00298 0.00300 -2.01380 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09831 0.00004 0.00000 0.00002 0.00001 -2.09830 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01680 -0.00005 0.00000 -0.00298 -0.00300 2.01380 D31 1.12978 -0.00040 0.00000 -0.01315 -0.01316 1.11663 D32 -1.62233 -0.00037 0.00000 -0.01520 -0.01519 -1.63752 D33 -0.62010 0.00014 0.00000 -0.00391 -0.00391 -0.62400 D34 2.91098 0.00017 0.00000 -0.00596 -0.00595 2.90504 D35 3.06593 0.00013 0.00000 -0.00229 -0.00231 3.06363 D36 0.31383 0.00016 0.00000 -0.00434 -0.00434 0.30948 D37 -1.12947 0.00048 0.00000 0.01135 0.01138 -1.11809 D38 0.60861 0.00016 0.00000 0.02013 0.02013 0.62874 D39 -3.07478 0.00027 0.00000 0.00525 0.00529 -3.06949 D40 1.62236 0.00046 0.00000 0.01370 0.01372 1.63608 D41 -2.92275 0.00014 0.00000 0.02248 0.02246 -2.90029 D42 -0.32295 0.00025 0.00000 0.00760 0.00762 -0.31533 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.037220 0.001800 NO RMS Displacement 0.009673 0.001200 NO Predicted change in Energy=-4.808258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503731 -1.302061 -1.238768 2 6 0 -1.797224 0.002341 -1.595937 3 6 0 -1.710960 1.040308 -0.686081 4 6 0 -3.191635 0.564404 0.759828 5 6 0 -3.733553 -0.620015 0.294926 6 6 0 -2.978648 -1.776115 0.201518 7 1 0 -1.646450 -2.090272 -1.954661 8 1 0 -0.709029 -1.477707 -0.537359 9 1 0 -2.427852 0.149591 -2.455845 10 1 0 -2.015531 2.027862 -0.979557 11 1 0 -0.933271 1.015927 0.054811 12 1 0 -2.459021 0.525536 1.544736 13 1 0 -3.787348 1.458382 0.750657 14 1 0 -4.613504 -0.552900 -0.321512 15 1 0 -2.235779 -1.968420 0.953542 16 1 0 -3.416011 -2.659027 -0.226650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383898 0.000000 3 C 2.415595 1.382987 0.000000 4 C 3.213581 2.794625 2.123567 0.000000 5 C 2.790970 2.777060 2.794625 1.382987 0.000000 6 C 2.115309 2.790970 3.213581 2.415595 1.383898 7 H 1.074313 2.128485 3.378459 4.099189 3.402690 8 H 1.074419 2.120212 2.714108 3.466446 3.252088 9 H 2.107740 1.076483 2.106982 3.331064 3.140683 10 H 3.378982 2.128454 1.074316 2.559373 3.403991 11 H 2.715114 2.121023 1.074391 2.408554 3.252006 12 H 3.464187 3.252006 2.408554 1.074391 2.121023 13 H 4.097898 3.403991 2.559373 1.074316 2.128454 14 H 3.327656 3.140683 3.331064 2.106982 1.076483 15 H 2.405443 3.252088 3.466446 2.714108 2.120212 16 H 2.553929 3.402690 4.099189 3.378459 2.128485 6 7 8 9 10 6 C 0.000000 7 H 2.553929 0.000000 8 H 2.405443 1.806305 0.000000 9 H 3.327656 2.424616 3.046808 0.000000 10 H 4.097898 4.248067 3.767161 2.424321 0.000000 11 H 3.464187 3.767635 2.572773 3.047573 1.806991 12 H 2.715114 4.443929 3.377954 4.018327 2.970812 13 H 3.378982 4.949256 4.444733 3.720594 2.541119 14 H 2.107740 3.719422 4.018306 3.134636 3.720594 15 H 1.074419 2.969815 2.189647 4.018306 4.444733 16 H 1.074313 2.537882 2.969815 3.719422 4.949256 11 12 13 14 15 11 H 0.000000 12 H 2.188213 0.000000 13 H 2.970812 1.806991 0.000000 14 H 4.018327 3.047573 2.424321 0.000000 15 H 3.377954 2.572773 3.767161 3.046808 0.000000 16 H 4.443929 3.767635 4.248067 2.424616 1.806305 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 0.689038 1.007760 1.057655 2 6 0 -0.369865 0.180464 1.388530 3 6 0 -0.369865 -1.163370 1.061784 4 6 0 -0.369865 -1.163370 -1.061784 5 6 0 -0.369865 0.180464 -1.388530 6 6 0 0.689038 1.007760 -1.057655 7 1 0 0.623629 2.059058 1.268941 8 1 0 1.685819 0.608480 1.094823 9 1 0 -1.323896 0.645948 1.567318 10 1 0 -1.239462 -1.758660 1.270559 11 1 0 0.558061 -1.703948 1.094107 12 1 0 0.558061 -1.703948 -1.094107 13 1 0 -1.239462 -1.758660 -1.270559 14 1 0 -1.323896 0.645948 -1.567318 15 1 0 1.685819 0.608480 -1.094823 16 1 0 0.623629 2.059058 -1.268941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5291983 3.7952804 2.3913544 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 229.1168205187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897251 0.000000 0.000000 0.441521 Ang= 52.40 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) = -231.602734821 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000816310 0.000449858 -0.000439257 2 6 -0.000466272 0.001025436 0.000856615 3 6 0.001777165 -0.000637489 -0.002523200 4 6 -0.002147414 -0.001898889 0.001309230 5 6 0.000479996 0.001329576 -0.000067436 6 6 -0.000535088 0.000015505 0.000880410 7 1 -0.000095068 0.000130840 0.000013636 8 1 -0.000109141 0.000024496 0.000292325 9 1 -0.000063471 -0.000000569 0.000055040 10 1 -0.000055149 -0.000189004 -0.000036845 11 1 -0.000240165 -0.000300816 0.000254205 12 1 0.000328738 -0.000117965 -0.000301340 13 1 0.000022557 -0.000164028 -0.000112727 14 1 0.000050683 0.000036122 -0.000056434 15 1 0.000266890 0.000145357 -0.000074877 16 1 -0.000030572 0.000151570 -0.000049345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523200 RMS 0.000746657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001857259 RMS 0.000373798 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20972 0.00602 0.01412 0.01569 0.02072 Eigenvalues --- 0.03355 0.04164 0.04942 0.05337 0.06081 Eigenvalues --- 0.06255 0.06489 0.06703 0.06728 0.07118 Eigenvalues --- 0.07875 0.08054 0.08218 0.08292 0.08700 Eigenvalues --- 0.09687 0.10186 0.14887 0.14912 0.16021 Eigenvalues --- 0.16230 0.19324 0.27547 0.36030 0.36030 Eigenvalues --- 0.36031 0.36062 0.36063 0.36063 0.36066 Eigenvalues --- 0.36171 0.36367 0.37751 0.39316 0.40462 Eigenvalues --- 0.41582 0.465431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.62435 -0.53203 0.18385 0.18385 -0.17925 R10 D20 D36 D39 D3 1 -0.17925 0.14021 -0.14021 -0.12245 0.12245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.18385 0.00147 -0.20972 2 R2 -0.57878 -0.53203 0.00000 0.00602 3 R3 0.00418 -0.00158 0.00000 0.01412 4 R4 0.00348 -0.00397 0.00013 0.01569 5 R5 -0.06440 -0.17925 0.00000 0.02072 6 R6 0.00000 0.01884 0.00009 0.03355 7 R7 0.58086 0.62435 0.00000 0.04164 8 R8 -0.00414 -0.00338 -0.00080 0.04942 9 R9 -0.00344 -0.00297 0.00000 0.05337 10 R10 -0.06440 -0.17925 0.00008 0.06081 11 R11 -0.00344 -0.00297 0.00000 0.06255 12 R12 -0.00414 -0.00338 0.00000 0.06489 13 R13 0.06460 0.18385 0.00000 0.06703 14 R14 0.00000 0.01884 -0.00007 0.06728 15 R15 0.00348 -0.00397 0.00006 0.07118 16 R16 0.00418 -0.00158 0.00000 0.07875 17 A1 0.10741 0.09080 0.00008 0.08054 18 A2 -0.04748 -0.02831 -0.00009 0.08218 19 A3 -0.02213 -0.02683 0.00000 0.08292 20 A4 0.04673 -0.00126 0.00000 0.08700 21 A5 0.00962 0.02628 0.00009 0.09687 22 A6 -0.01941 -0.00792 0.00046 0.10186 23 A7 0.00013 -0.02158 0.00012 0.14887 24 A8 -0.00955 0.01653 0.00000 0.14912 25 A9 0.00968 0.01186 0.00000 0.16021 26 A10 -0.10885 -0.10290 0.00144 0.16230 27 A11 0.04694 0.04265 0.00000 0.19324 28 A12 0.02135 0.02647 -0.00029 0.27547 29 A13 -0.04644 -0.03306 0.00000 0.36030 30 A14 -0.00811 -0.00760 0.00000 0.36030 31 A15 0.01892 0.00745 0.00012 0.36031 32 A16 -0.10885 -0.10290 -0.00013 0.36062 33 A17 -0.00811 -0.00760 0.00000 0.36063 34 A18 -0.04644 -0.03306 0.00000 0.36063 35 A19 0.02135 0.02647 -0.00017 0.36066 36 A20 0.04694 0.04265 0.00012 0.36171 37 A21 0.01892 0.00745 0.00000 0.36367 38 A22 0.00013 -0.02158 0.00042 0.37751 39 A23 0.00968 0.01186 0.00000 0.39316 40 A24 -0.00955 0.01653 0.00092 0.40462 41 A25 0.10741 0.09080 0.00000 0.41582 42 A26 0.00962 0.02628 -0.00244 0.46543 43 A27 0.04673 -0.00126 0.000001000.00000 44 A28 -0.02213 -0.02683 0.000001000.00000 45 A29 -0.04748 -0.02831 0.000001000.00000 46 A30 -0.01941 -0.00792 0.000001000.00000 47 D1 0.05576 0.07380 0.000001000.00000 48 D2 0.05298 0.05114 0.000001000.00000 49 D3 0.16666 0.12245 0.000001000.00000 50 D4 0.16388 0.09979 0.000001000.00000 51 D5 -0.01232 -0.00255 0.000001000.00000 52 D6 -0.01510 -0.02522 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00054 0.00341 0.000001000.00000 55 D9 0.01197 0.00546 0.000001000.00000 56 D10 -0.01197 -0.00546 0.000001000.00000 57 D11 -0.01143 -0.00205 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00054 -0.00341 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01143 0.00205 0.000001000.00000 62 D16 0.05283 0.02352 0.000001000.00000 63 D17 0.16466 0.11656 0.000001000.00000 64 D18 -0.01482 -0.03820 0.000001000.00000 65 D19 0.05155 0.04716 0.000001000.00000 66 D20 0.16338 0.14021 0.000001000.00000 67 D21 -0.01610 -0.01456 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00065 0.00720 0.000001000.00000 70 D24 0.01229 0.00887 0.000001000.00000 71 D25 -0.01229 -0.00887 0.000001000.00000 72 D26 -0.01163 -0.00166 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00065 -0.00720 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01163 0.00166 0.000001000.00000 77 D31 -0.05283 -0.02352 0.000001000.00000 78 D32 -0.05155 -0.04716 0.000001000.00000 79 D33 0.01482 0.03820 0.000001000.00000 80 D34 0.01610 0.01456 0.000001000.00000 81 D35 -0.16466 -0.11656 0.000001000.00000 82 D36 -0.16338 -0.14021 0.000001000.00000 83 D37 -0.05576 -0.07380 0.000001000.00000 84 D38 0.01232 0.00255 0.000001000.00000 85 D39 -0.16666 -0.12245 0.000001000.00000 86 D40 -0.05298 -0.05114 0.000001000.00000 87 D41 0.01510 0.02522 0.000001000.00000 88 D42 -0.16388 -0.09979 0.000001000.00000 RFO step: Lambda0=1.035240766D-05 Lambda=-4.53695175D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283519 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 ClnCor: largest displacement from symmetrization is 2.63D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61519 -0.00036 0.00000 -0.00255 -0.00255 2.61264 R2 3.99735 0.00049 0.00000 0.01246 0.01246 4.00982 R3 2.03016 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R4 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R5 2.61347 -0.00186 0.00000 -0.00147 -0.00147 2.61200 R6 2.03426 -0.00001 0.00000 0.00025 0.00025 2.03451 R7 4.01296 0.00175 0.00000 0.00275 0.00276 4.01572 R8 2.03016 -0.00015 0.00000 -0.00040 -0.00040 2.02977 R9 2.03030 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61347 -0.00186 0.00000 -0.00147 -0.00147 2.61200 R11 2.03030 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00040 -0.00040 2.02977 R13 2.61519 -0.00036 0.00000 -0.00255 -0.00255 2.61264 R14 2.03426 -0.00001 0.00000 0.00025 0.00025 2.03451 R15 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R16 2.03016 -0.00009 0.00000 -0.00028 -0.00028 2.02987 A1 1.81222 0.00018 0.00000 -0.00141 -0.00141 1.81081 A2 2.08448 -0.00007 0.00000 -0.00008 -0.00009 2.08439 A3 2.07081 0.00003 0.00000 0.00144 0.00144 2.07226 A4 1.76876 -0.00011 0.00000 -0.00289 -0.00289 1.76587 A5 1.60540 -0.00018 0.00000 -0.00044 -0.00044 1.60496 A6 1.99692 0.00010 0.00000 0.00127 0.00127 1.99819 A7 2.12279 -0.00057 0.00000 -0.00389 -0.00389 2.11890 A8 2.04804 0.00030 0.00000 0.00192 0.00192 2.04996 A9 2.04813 0.00027 0.00000 0.00212 0.00212 2.05025 A10 1.80931 0.00007 0.00000 0.00040 0.00040 1.80971 A11 2.08577 -0.00003 0.00000 0.00009 0.00009 2.08585 A12 2.07350 0.00000 0.00000 -0.00041 -0.00041 2.07309 A13 1.76637 -0.00003 0.00000 -0.00107 -0.00107 1.76530 A14 1.60089 -0.00025 0.00000 -0.00128 -0.00128 1.59961 A15 1.99813 0.00014 0.00000 0.00134 0.00134 1.99947 A16 1.80931 0.00007 0.00000 0.00040 0.00040 1.80971 A17 1.60089 -0.00025 0.00000 -0.00128 -0.00128 1.59961 A18 1.76637 -0.00003 0.00000 -0.00107 -0.00107 1.76530 A19 2.07350 0.00000 0.00000 -0.00041 -0.00041 2.07309 A20 2.08577 -0.00003 0.00000 0.00009 0.00009 2.08585 A21 1.99813 0.00014 0.00000 0.00134 0.00134 1.99947 A22 2.12279 -0.00057 0.00000 -0.00389 -0.00389 2.11890 A23 2.04813 0.00027 0.00000 0.00212 0.00212 2.05025 A24 2.04804 0.00030 0.00000 0.00192 0.00192 2.04996 A25 1.81222 0.00018 0.00000 -0.00141 -0.00141 1.81081 A26 1.60540 -0.00018 0.00000 -0.00044 -0.00044 1.60496 A27 1.76876 -0.00011 0.00000 -0.00289 -0.00289 1.76587 A28 2.07081 0.00003 0.00000 0.00144 0.00144 2.07226 A29 2.08448 -0.00007 0.00000 -0.00008 -0.00009 2.08439 A30 1.99692 0.00010 0.00000 0.00127 0.00127 1.99819 D1 1.11809 0.00010 0.00000 0.00284 0.00283 1.12092 D2 -1.63608 0.00002 0.00000 0.00187 0.00187 -1.63421 D3 3.06949 0.00005 0.00000 -0.00181 -0.00181 3.06768 D4 0.31533 -0.00002 0.00000 -0.00277 -0.00278 0.31255 D5 -0.62874 0.00019 0.00000 0.00370 0.00371 -0.62503 D6 2.90029 0.00012 0.00000 0.00274 0.00274 2.90303 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09738 -0.00001 0.00000 -0.00112 -0.00112 -2.09849 D9 2.17188 -0.00006 0.00000 -0.00193 -0.00193 2.16995 D10 -2.17188 0.00006 0.00000 0.00193 0.00193 -2.16995 D11 2.01393 0.00005 0.00000 0.00082 0.00082 2.01475 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09738 0.00001 0.00000 0.00112 0.00112 2.09849 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01393 -0.00005 0.00000 -0.00082 -0.00082 -2.01475 D16 -1.11663 -0.00004 0.00000 -0.00374 -0.00374 -1.12036 D17 -3.06363 -0.00003 0.00000 -0.00272 -0.00272 -3.06635 D18 0.62400 -0.00029 0.00000 -0.00516 -0.00516 0.61885 D19 1.63752 0.00004 0.00000 -0.00282 -0.00282 1.63470 D20 -0.30948 0.00005 0.00000 -0.00180 -0.00180 -0.31129 D21 -2.90504 -0.00021 0.00000 -0.00424 -0.00424 -2.90927 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09830 -0.00006 0.00000 -0.00074 -0.00074 2.09756 D24 -2.17108 0.00002 0.00000 0.00020 0.00020 -2.17088 D25 2.17108 -0.00002 0.00000 -0.00020 -0.00020 2.17088 D26 -2.01380 -0.00008 0.00000 -0.00094 -0.00094 -2.01474 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09830 0.00006 0.00000 0.00074 0.00074 -2.09756 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01380 0.00008 0.00000 0.00094 0.00094 2.01474 D31 1.11663 0.00004 0.00000 0.00374 0.00374 1.12036 D32 -1.63752 -0.00004 0.00000 0.00282 0.00282 -1.63470 D33 -0.62400 0.00029 0.00000 0.00516 0.00516 -0.61885 D34 2.90504 0.00021 0.00000 0.00424 0.00424 2.90927 D35 3.06363 0.00003 0.00000 0.00272 0.00272 3.06635 D36 0.30948 -0.00005 0.00000 0.00180 0.00180 0.31129 D37 -1.11809 -0.00010 0.00000 -0.00284 -0.00283 -1.12092 D38 0.62874 -0.00019 0.00000 -0.00370 -0.00371 0.62503 D39 -3.06949 -0.00005 0.00000 0.00181 0.00181 -3.06768 D40 1.63608 -0.00002 0.00000 -0.00187 -0.00187 1.63421 D41 -2.90029 -0.00012 0.00000 -0.00274 -0.00274 -2.90303 D42 -0.31533 0.00002 0.00000 0.00277 0.00278 -0.31255 Item Value Threshold Converged? Maximum Force 0.001857 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.009709 0.001800 NO RMS Displacement 0.002837 0.001200 NO Predicted change in Energy=-1.751994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501135 -1.299000 -1.239946 2 6 0 -1.798093 0.002876 -1.598234 3 6 0 -1.710300 1.038523 -0.687064 4 6 0 -3.191993 0.562292 0.759838 5 6 0 -3.735925 -0.619963 0.294098 6 6 0 -2.980651 -1.774532 0.204831 7 1 0 -1.645530 -2.088773 -1.953551 8 1 0 -0.706707 -1.473060 -0.537605 9 1 0 -2.430410 0.149372 -2.457196 10 1 0 -2.014498 2.026640 -0.978254 11 1 0 -0.933079 1.010789 0.054256 12 1 0 -2.457937 0.520685 1.543310 13 1 0 -3.785700 1.457358 0.751360 14 1 0 -4.614789 -0.552710 -0.324106 15 1 0 -2.237400 -1.965040 0.957148 16 1 0 -3.415400 -2.657627 -0.225238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382547 0.000000 3 C 2.411109 1.382210 0.000000 4 C 3.212872 2.795784 2.125026 0.000000 5 C 2.794399 2.779216 2.795784 1.382210 0.000000 6 C 2.121904 2.794399 3.212872 2.411109 1.382547 7 H 1.074162 2.127093 3.374636 4.096606 3.402805 8 H 1.074568 2.120011 2.708798 3.464486 3.255099 9 H 2.107850 1.076616 2.107727 3.331639 3.140997 10 H 3.375190 2.127635 1.074106 2.559643 3.403923 11 H 2.707909 2.120108 1.074429 2.408669 3.251587 12 H 3.460236 3.251587 2.408669 1.074429 2.120108 13 H 4.096590 3.403923 2.559643 1.074106 2.127635 14 H 3.330249 3.140997 3.331639 2.107727 1.076616 15 H 2.411000 3.255099 3.464486 2.708798 2.120011 16 H 2.557324 3.402805 4.096606 3.374636 2.127093 6 7 8 9 10 6 C 0.000000 7 H 2.557324 0.000000 8 H 2.411000 1.807041 0.000000 9 H 3.330249 2.424663 3.047666 0.000000 10 H 4.096590 4.245465 3.761966 2.425776 0.000000 11 H 3.460236 3.761138 2.563406 3.048185 1.807622 12 H 2.707909 4.438165 3.372244 4.017795 2.970324 13 H 3.375190 4.946910 4.441732 3.720547 2.540236 14 H 2.107850 3.719017 4.020664 3.132811 3.720547 15 H 1.074568 2.972842 2.195303 4.020664 4.441732 16 H 1.074162 2.538326 2.972842 3.719017 4.946910 11 12 13 14 15 11 H 0.000000 12 H 2.186933 0.000000 13 H 2.970324 1.807622 0.000000 14 H 4.017795 3.048185 2.425776 0.000000 15 H 3.372244 2.563406 3.761966 3.047666 0.000000 16 H 4.438165 3.761138 4.245465 2.424663 1.807041 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 0.691145 1.003675 1.060952 2 6 0 -0.371179 0.182159 1.389608 3 6 0 -0.371179 -1.160790 1.062513 4 6 0 -0.371179 -1.160790 -1.062513 5 6 0 -0.371179 0.182159 -1.389608 6 6 0 0.691145 1.003675 -1.060952 7 1 0 0.628893 2.055624 1.269163 8 1 0 1.686536 0.600505 1.097652 9 1 0 -1.324454 0.650252 1.566405 10 1 0 -1.240911 -1.755912 1.270118 11 1 0 0.557212 -1.700725 1.093466 12 1 0 0.557212 -1.700725 -1.093466 13 1 0 -1.240911 -1.755912 -1.270118 14 1 0 -1.324454 0.650252 -1.566405 15 1 0 1.686536 0.600505 -1.097652 16 1 0 0.628893 2.055624 -1.269163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398468 3.7853803 2.3919311 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 229.1412961890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001153 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -231.602755082 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.000828111 -0.000476578 -0.000903901 2 6 -0.000597809 0.000488042 0.000927556 3 6 0.001130102 0.000445252 -0.001592896 4 6 -0.001620359 -0.000438774 0.001092983 5 6 0.000711664 0.000908919 -0.000351170 6 6 -0.000686415 -0.000963362 0.000575064 7 1 0.000031513 -0.000064541 0.000027965 8 1 -0.000333071 0.000042432 0.000274865 9 1 0.000112499 0.000010924 0.000152271 10 1 0.000013311 0.000029954 0.000037124 11 1 -0.000153556 -0.000144079 0.000070128 12 1 0.000107367 -0.000060216 -0.000184669 13 1 0.000026256 0.000034115 0.000024482 14 1 0.000144280 0.000021139 0.000121236 15 1 0.000238513 0.000226145 -0.000283298 16 1 0.000047595 -0.000059372 0.000012260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620359 RMS 0.000558288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157221 RMS 0.000214166 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19012 0.00360 0.00601 0.01414 0.02073 Eigenvalues --- 0.02279 0.03804 0.04172 0.05335 0.06258 Eigenvalues --- 0.06418 0.06485 0.06693 0.06729 0.07250 Eigenvalues --- 0.07879 0.07951 0.08255 0.08292 0.08696 Eigenvalues --- 0.09665 0.10099 0.14874 0.14907 0.15489 Eigenvalues --- 0.16012 0.19293 0.28016 0.36030 0.36030 Eigenvalues --- 0.36030 0.36060 0.36063 0.36063 0.36072 Eigenvalues --- 0.36201 0.36367 0.37941 0.39329 0.39885 Eigenvalues --- 0.41572 0.463061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.66579 -0.47730 -0.18498 -0.18498 0.17081 R13 D36 D20 D39 D3 1 0.17081 -0.13579 0.13579 -0.10607 0.10607 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.17081 0.00090 -0.19012 2 R2 -0.57924 -0.47730 0.00074 0.00360 3 R3 0.00417 -0.00328 0.00000 0.00601 4 R4 0.00346 -0.00214 0.00000 0.01414 5 R5 -0.06450 -0.18498 0.00000 0.02073 6 R6 0.00000 0.02319 -0.00035 0.02279 7 R7 0.57998 0.66579 -0.00008 0.03804 8 R8 -0.00415 -0.00562 0.00000 0.04172 9 R9 -0.00345 -0.00287 0.00000 0.05335 10 R10 -0.06450 -0.18498 0.00000 0.06258 11 R11 -0.00345 -0.00287 0.00012 0.06418 12 R12 -0.00415 -0.00562 0.00000 0.06485 13 R13 0.06458 0.17081 0.00000 0.06693 14 R14 0.00000 0.02319 0.00000 0.06729 15 R15 0.00346 -0.00214 0.00012 0.07250 16 R16 0.00417 -0.00328 0.00000 0.07879 17 A1 0.10790 0.08948 0.00013 0.07951 18 A2 -0.04705 -0.03857 -0.00018 0.08255 19 A3 -0.02189 -0.01579 0.00000 0.08292 20 A4 0.04651 -0.02175 0.00000 0.08696 21 A5 0.00927 0.03804 -0.00011 0.09665 22 A6 -0.01920 -0.00165 0.00008 0.10099 23 A7 0.00004 -0.04744 0.00005 0.14874 24 A8 -0.00969 0.02807 0.00000 0.14907 25 A9 0.00974 0.02788 0.00034 0.15489 26 A10 -0.10843 -0.10248 0.00000 0.16012 27 A11 0.04680 0.04339 0.00000 0.19293 28 A12 0.02125 0.02876 0.00117 0.28016 29 A13 -0.04627 -0.03623 0.00002 0.36030 30 A14 -0.00876 -0.02959 0.00000 0.36030 31 A15 0.01882 0.01682 0.00000 0.36030 32 A16 -0.10843 -0.10248 -0.00002 0.36060 33 A17 -0.00876 -0.02959 0.00000 0.36063 34 A18 -0.04627 -0.03623 0.00000 0.36063 35 A19 0.02125 0.02876 0.00001 0.36072 36 A20 0.04680 0.04339 -0.00008 0.36201 37 A21 0.01882 0.01682 0.00000 0.36367 38 A22 0.00004 -0.04744 -0.00064 0.37941 39 A23 0.00974 0.02788 0.00000 0.39329 40 A24 -0.00969 0.02807 -0.00074 0.39885 41 A25 0.10790 0.08948 0.00000 0.41572 42 A26 0.00927 0.03804 0.00011 0.46306 43 A27 0.04651 -0.02175 0.000001000.00000 44 A28 -0.02189 -0.01579 0.000001000.00000 45 A29 -0.04705 -0.03857 0.000001000.00000 46 A30 -0.01920 -0.00165 0.000001000.00000 47 D1 0.05518 0.08901 0.000001000.00000 48 D2 0.05286 0.05761 0.000001000.00000 49 D3 0.16616 0.10607 0.000001000.00000 50 D4 0.16384 0.07467 0.000001000.00000 51 D5 -0.01305 -0.00456 0.000001000.00000 52 D6 -0.01537 -0.03595 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00041 -0.01132 0.000001000.00000 55 D9 0.01184 -0.01570 0.000001000.00000 56 D10 -0.01184 0.01570 0.000001000.00000 57 D11 -0.01142 0.00438 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00041 0.01132 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01142 -0.00438 0.000001000.00000 62 D16 0.05411 0.00802 0.000001000.00000 63 D17 0.16550 0.10435 0.000001000.00000 64 D18 -0.01399 -0.07877 0.000001000.00000 65 D19 0.05233 0.03946 0.000001000.00000 66 D20 0.16371 0.13579 0.000001000.00000 67 D21 -0.01577 -0.04733 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00059 0.00326 0.000001000.00000 70 D24 0.01207 0.00912 0.000001000.00000 71 D25 -0.01207 -0.00912 0.000001000.00000 72 D26 -0.01148 -0.00586 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00059 -0.00326 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01148 0.00586 0.000001000.00000 77 D31 -0.05411 -0.00802 0.000001000.00000 78 D32 -0.05233 -0.03946 0.000001000.00000 79 D33 0.01398 0.07877 0.000001000.00000 80 D34 0.01577 0.04733 0.000001000.00000 81 D35 -0.16550 -0.10435 0.000001000.00000 82 D36 -0.16371 -0.13579 0.000001000.00000 83 D37 -0.05518 -0.08901 0.000001000.00000 84 D38 0.01305 0.00456 0.000001000.00000 85 D39 -0.16616 -0.10607 0.000001000.00000 86 D40 -0.05286 -0.05761 0.000001000.00000 87 D41 0.01537 0.03595 0.000001000.00000 88 D42 -0.16384 -0.07467 0.000001000.00000 RFO step: Lambda0=4.235580396D-06 Lambda=-1.60677487D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01625562 RMS(Int)= 0.00030953 Iteration 2 RMS(Cart)= 0.00035445 RMS(Int)= 0.00018142 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018142 ClnCor: largest displacement from symmetrization is 2.18D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61264 0.00050 0.00000 0.00038 0.00038 2.61301 R2 4.00982 0.00032 0.00000 0.05907 0.05906 4.06888 R3 2.02987 0.00002 0.00000 -0.00020 -0.00020 2.02967 R4 2.03064 -0.00007 0.00000 -0.00139 -0.00139 2.02924 R5 2.61200 -0.00039 0.00000 0.00520 0.00520 2.61720 R6 2.03451 -0.00019 0.00000 -0.00091 -0.00091 2.03360 R7 4.01572 0.00116 0.00000 0.03096 0.03096 4.04668 R8 2.02977 0.00001 0.00000 -0.00009 -0.00009 2.02967 R9 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R10 2.61200 -0.00039 0.00000 0.00520 0.00520 2.61720 R11 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R12 2.02977 0.00001 0.00000 -0.00009 -0.00009 2.02967 R13 2.61264 0.00050 0.00000 0.00038 0.00038 2.61301 R14 2.03451 -0.00019 0.00000 -0.00091 -0.00091 2.03360 R15 2.03064 -0.00007 0.00000 -0.00139 -0.00139 2.02924 R16 2.02987 0.00002 0.00000 -0.00020 -0.00020 2.02967 A1 1.81081 -0.00013 0.00000 -0.01992 -0.02005 1.79076 A2 2.08439 0.00010 0.00000 0.00885 0.00814 2.09253 A3 2.07226 0.00001 0.00000 0.01052 0.01004 2.08230 A4 1.76587 0.00003 0.00000 -0.02384 -0.02373 1.74214 A5 1.60496 -0.00019 0.00000 -0.01261 -0.01244 1.59251 A6 1.99819 0.00003 0.00000 0.01083 0.01026 2.00844 A7 2.11890 0.00055 0.00000 0.00232 0.00223 2.12114 A8 2.04996 -0.00023 0.00000 -0.00013 -0.00011 2.04985 A9 2.05025 -0.00025 0.00000 0.00013 0.00016 2.05041 A10 1.80971 -0.00021 0.00000 -0.01483 -0.01496 1.79475 A11 2.08585 0.00010 0.00000 0.01061 0.01046 2.09631 A12 2.07309 -0.00002 0.00000 -0.00259 -0.00274 2.07035 A13 1.76530 0.00009 0.00000 -0.00981 -0.00967 1.75563 A14 1.59961 -0.00006 0.00000 -0.00418 -0.00419 1.59542 A15 1.99947 0.00001 0.00000 0.00704 0.00693 2.00640 A16 1.80971 -0.00021 0.00000 -0.01483 -0.01496 1.79475 A17 1.59961 -0.00006 0.00000 -0.00418 -0.00419 1.59542 A18 1.76530 0.00009 0.00000 -0.00981 -0.00967 1.75563 A19 2.07309 -0.00002 0.00000 -0.00259 -0.00274 2.07035 A20 2.08585 0.00010 0.00000 0.01061 0.01046 2.09631 A21 1.99947 0.00001 0.00000 0.00704 0.00693 2.00640 A22 2.11890 0.00055 0.00000 0.00232 0.00223 2.12114 A23 2.05025 -0.00025 0.00000 0.00013 0.00016 2.05041 A24 2.04996 -0.00023 0.00000 -0.00013 -0.00011 2.04985 A25 1.81081 -0.00013 0.00000 -0.01992 -0.02005 1.79076 A26 1.60496 -0.00019 0.00000 -0.01261 -0.01244 1.59251 A27 1.76587 0.00003 0.00000 -0.02384 -0.02373 1.74214 A28 2.07226 0.00001 0.00000 0.01052 0.01004 2.08230 A29 2.08439 0.00010 0.00000 0.00885 0.00814 2.09253 A30 1.99819 0.00003 0.00000 0.01083 0.01026 2.00844 D1 1.12092 0.00006 0.00000 0.03384 0.03379 1.15471 D2 -1.63421 -0.00008 0.00000 0.02714 0.02713 -1.60708 D3 3.06768 0.00006 0.00000 -0.00558 -0.00580 3.06188 D4 0.31255 -0.00008 0.00000 -0.01229 -0.01247 0.30008 D5 -0.62503 0.00035 0.00000 0.05718 0.05734 -0.56769 D6 2.90303 0.00022 0.00000 0.05048 0.05068 2.95371 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09849 0.00007 0.00000 -0.00355 -0.00348 -2.10197 D9 2.16995 0.00008 0.00000 -0.00858 -0.00842 2.16153 D10 -2.16995 -0.00008 0.00000 0.00858 0.00842 -2.16153 D11 2.01475 -0.00001 0.00000 0.00503 0.00494 2.01969 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09849 -0.00007 0.00000 0.00355 0.00348 2.10197 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01475 0.00001 0.00000 -0.00503 -0.00494 -2.01969 D16 -1.12036 -0.00002 0.00000 -0.03640 -0.03639 -1.15676 D17 -3.06635 -0.00003 0.00000 -0.01887 -0.01875 -3.08510 D18 0.61885 -0.00022 0.00000 -0.05113 -0.05113 0.56771 D19 1.63470 0.00013 0.00000 -0.02975 -0.02978 1.60492 D20 -0.31129 0.00011 0.00000 -0.01222 -0.01214 -0.32343 D21 -2.90927 -0.00008 0.00000 -0.04448 -0.04452 -2.95380 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09756 -0.00008 0.00000 -0.00655 -0.00656 2.09101 D24 -2.17088 -0.00006 0.00000 -0.00151 -0.00157 -2.17245 D25 2.17088 0.00006 0.00000 0.00151 0.00157 2.17245 D26 -2.01474 -0.00001 0.00000 -0.00503 -0.00498 -2.01973 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09756 0.00008 0.00000 0.00655 0.00656 -2.09101 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01474 0.00001 0.00000 0.00503 0.00498 2.01973 D31 1.12036 0.00002 0.00000 0.03640 0.03639 1.15676 D32 -1.63470 -0.00013 0.00000 0.02975 0.02978 -1.60492 D33 -0.61885 0.00022 0.00000 0.05113 0.05113 -0.56771 D34 2.90927 0.00008 0.00000 0.04448 0.04452 2.95380 D35 3.06635 0.00003 0.00000 0.01887 0.01875 3.08510 D36 0.31129 -0.00011 0.00000 0.01222 0.01214 0.32343 D37 -1.12092 -0.00006 0.00000 -0.03384 -0.03379 -1.15471 D38 0.62503 -0.00035 0.00000 -0.05718 -0.05734 0.56769 D39 -3.06768 -0.00006 0.00000 0.00558 0.00580 -3.06188 D40 1.63421 0.00008 0.00000 -0.02714 -0.02713 1.60708 D41 -2.90303 -0.00022 0.00000 -0.05048 -0.05068 -2.95371 D42 -0.31255 0.00008 0.00000 0.01229 0.01247 -0.30008 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.078297 0.001800 NO RMS Displacement 0.016251 0.001200 NO Predicted change in Energy=-8.373274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486640 -1.296660 -1.247284 2 6 0 -1.812108 0.001055 -1.596565 3 6 0 -1.704215 1.043554 -0.691209 4 6 0 -3.197332 0.563651 0.766850 5 6 0 -3.734158 -0.616711 0.280356 6 6 0 -2.987949 -1.779196 0.218774 7 1 0 -1.649447 -2.095928 -1.946038 8 1 0 -0.702023 -1.468091 -0.534474 9 1 0 -2.471843 0.138305 -2.435599 10 1 0 -2.012213 2.033852 -0.970575 11 1 0 -0.928533 1.002518 0.050779 12 1 0 -2.458528 0.510762 1.544850 13 1 0 -3.780600 1.465474 0.756290 14 1 0 -4.591970 -0.543126 -0.365253 15 1 0 -2.235851 -1.961079 0.963340 16 1 0 -3.406138 -2.660547 -0.230594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382748 0.000000 3 C 2.415194 1.384960 0.000000 4 C 3.231712 2.796621 2.141411 0.000000 5 C 2.801312 2.756582 2.796621 1.384960 0.000000 6 C 2.153159 2.801312 3.231712 2.415194 1.382748 7 H 1.074054 2.132119 3.381412 4.102325 3.389828 8 H 1.073830 2.125727 2.708748 3.471021 3.253097 9 H 2.107568 1.076135 2.109888 3.311032 3.088672 10 H 3.383062 2.136391 1.074057 2.566056 3.399325 11 H 2.698643 2.120701 1.074203 2.419259 3.247483 12 H 3.465163 3.247483 2.419259 1.074203 2.120701 13 H 4.111684 3.399325 2.566056 1.074057 2.136391 14 H 3.314947 3.088672 3.311032 2.109888 1.076135 15 H 2.426855 3.253097 3.471021 2.708748 2.125727 16 H 2.564823 3.389828 4.102325 3.381412 2.132119 6 7 8 9 10 6 C 0.000000 7 H 2.564823 0.000000 8 H 2.426855 1.812266 0.000000 9 H 3.314947 2.430597 3.054022 0.000000 10 H 4.111684 4.258898 3.764357 2.439396 0.000000 11 H 3.465163 3.755977 2.549066 3.051352 1.811402 12 H 2.698643 4.431224 3.365227 3.997859 2.974284 13 H 3.383062 4.952573 4.444042 3.696266 2.536200 14 H 2.107568 3.683548 4.001985 3.040661 3.696266 15 H 1.073830 2.970948 2.199798 4.001985 4.444042 16 H 1.074054 2.519426 2.970948 3.683548 4.952573 11 12 13 14 15 11 H 0.000000 12 H 2.194301 0.000000 13 H 2.974284 1.811402 0.000000 14 H 3.997859 3.051352 2.439396 0.000000 15 H 3.365227 2.549066 3.764357 3.054022 0.000000 16 H 4.431224 3.755977 4.258898 2.430597 1.812266 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 0.181778 1.207062 1.076580 2 6 0 -0.421506 -0.000005 1.378291 3 6 0 0.181778 -1.208125 1.070706 4 6 0 0.181778 -1.208125 -1.070706 5 6 0 -0.421506 -0.000005 -1.378291 6 6 0 0.181778 1.207062 -1.076580 7 1 0 -0.340943 2.127289 1.259713 8 1 0 1.252896 1.279679 1.099899 9 1 0 -1.488226 0.000408 1.520331 10 1 0 -0.329936 -2.131587 1.268100 11 1 0 1.253907 -1.269385 1.097151 12 1 0 1.253907 -1.269385 -1.097151 13 1 0 -0.329936 -2.131587 -1.268100 14 1 0 -1.488226 0.000408 -1.520331 15 1 0 1.252896 1.279679 -1.099899 16 1 0 -0.340943 2.127289 -1.259713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154678 3.7719886 2.3870973 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 228.8038754419 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= 5.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973985 0.000000 0.000000 -0.226613 Ang= -26.20 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) = -231.602518165 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 -0.002725757 0.003477333 -0.001512635 2 6 0.003566599 -0.001402010 0.002087371 3 6 -0.002472446 -0.002980543 0.000411679 4 6 0.001253981 -0.001782832 -0.003227251 5 6 0.002518787 -0.001738787 0.003110580 6 6 -0.002598391 0.003518270 -0.001637010 7 1 0.000870751 0.000571481 -0.000273292 8 1 0.000584438 0.000379781 -0.000568648 9 1 0.000962224 0.000251404 -0.000712420 10 1 0.000285218 -0.000481605 -0.000504127 11 1 0.000769568 0.000775745 -0.000725305 12 1 -0.000909832 0.000235969 0.000914662 13 1 -0.000320272 -0.000676216 0.000087146 14 1 -0.000728402 -0.000291980 0.000938510 15 1 -0.000642459 -0.000014556 0.000629441 16 1 -0.000414006 0.000158547 0.000981299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003566599 RMS 0.001604316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004499782 RMS 0.000964861 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 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17502 0.00603 0.01380 0.01449 0.01770 Eigenvalues --- 0.02070 0.04121 0.04702 0.05298 0.06275 Eigenvalues --- 0.06418 0.06424 0.06611 0.06676 0.07032 Eigenvalues --- 0.07917 0.08042 0.08149 0.08259 0.08664 Eigenvalues --- 0.09479 0.09860 0.14843 0.14938 0.14962 Eigenvalues --- 0.15751 0.19165 0.25799 0.36022 0.36030 Eigenvalues --- 0.36030 0.36060 0.36063 0.36063 0.36099 Eigenvalues --- 0.36220 0.36367 0.37472 0.39314 0.39838 Eigenvalues --- 0.41548 0.477121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.67258 -0.48055 -0.18519 -0.18519 0.16887 R13 D36 D20 D35 D17 1 0.16887 -0.13546 0.13546 -0.10645 0.10645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 0.16887 -0.00198 -0.17502 2 R2 -0.58108 -0.48055 0.00000 0.00603 3 R3 0.00411 -0.00247 -0.00112 0.01380 4 R4 0.00341 -0.00056 0.00000 0.01449 5 R5 -0.06496 -0.18519 -0.00196 0.01770 6 R6 -0.00001 0.02215 0.00000 0.02070 7 R7 0.57692 0.67258 0.00000 0.04121 8 R8 -0.00421 -0.00505 -0.00042 0.04702 9 R9 -0.00350 -0.00313 0.00000 0.05298 10 R10 -0.06496 -0.18519 0.00000 0.06275 11 R11 -0.00350 -0.00313 0.00000 0.06418 12 R12 -0.00421 -0.00505 -0.00001 0.06424 13 R13 0.06449 0.16887 0.00000 0.06611 14 R14 -0.00001 0.02215 0.00102 0.06676 15 R15 0.00341 -0.00056 -0.00157 0.07032 16 R16 0.00411 -0.00247 0.00000 0.07917 17 A1 0.10945 0.09784 0.00018 0.08042 18 A2 -0.04246 -0.04359 0.00084 0.08149 19 A3 -0.01839 -0.00892 0.00000 0.08259 20 A4 0.04533 -0.02409 0.00000 0.08664 21 A5 0.00711 0.03847 0.00061 0.09479 22 A6 -0.01657 -0.00019 0.00083 0.09860 23 A7 -0.00037 -0.03920 0.00254 0.14843 24 A8 -0.01021 0.02287 0.00000 0.14938 25 A9 0.01002 0.02430 0.00120 0.14962 26 A10 -0.10635 -0.09761 0.00000 0.15751 27 A11 0.04447 0.04044 0.00000 0.19165 28 A12 0.01949 0.02522 0.00084 0.25799 29 A13 -0.04558 -0.02116 -0.00002 0.36022 30 A14 -0.01109 -0.04395 0.00000 0.36030 31 A15 0.01761 0.01495 0.00000 0.36030 32 A16 -0.10635 -0.09761 -0.00001 0.36060 33 A17 -0.01109 -0.04395 0.00000 0.36063 34 A18 -0.04558 -0.02116 0.00000 0.36063 35 A19 0.01949 0.02522 -0.00053 0.36099 36 A20 0.04447 0.04044 -0.00019 0.36220 37 A21 0.01761 0.01495 0.00000 0.36367 38 A22 -0.00037 -0.03920 -0.00021 0.37472 39 A23 0.01002 0.02430 0.00000 0.39314 40 A24 -0.01021 0.02287 0.00052 0.39838 41 A25 0.10945 0.09784 0.00000 0.41548 42 A26 0.00711 0.03847 -0.00763 0.47712 43 A27 0.04533 -0.02409 0.000001000.00000 44 A28 -0.01839 -0.00892 0.000001000.00000 45 A29 -0.04246 -0.04359 0.000001000.00000 46 A30 -0.01657 -0.00019 0.000001000.00000 47 D1 0.05225 0.06999 0.000001000.00000 48 D2 0.05182 0.04069 0.000001000.00000 49 D3 0.16480 0.08843 0.000001000.00000 50 D4 0.16437 0.05912 0.000001000.00000 51 D5 -0.01635 -0.03184 0.000001000.00000 52 D6 -0.01679 -0.06115 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00001 -0.01653 0.000001000.00000 55 D9 0.01059 -0.02154 0.000001000.00000 56 D10 -0.01059 0.02154 0.000001000.00000 57 D11 -0.01060 0.00501 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00001 0.01653 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01060 -0.00501 0.000001000.00000 62 D16 0.05827 0.02999 0.000001000.00000 63 D17 0.16941 0.10645 0.000001000.00000 64 D18 -0.01118 -0.07136 0.000001000.00000 65 D19 0.05451 0.05901 0.000001000.00000 66 D20 0.16565 0.13546 0.000001000.00000 67 D21 -0.01495 -0.04235 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00026 -0.00149 0.000001000.00000 70 D24 0.01051 0.00169 0.000001000.00000 71 D25 -0.01051 -0.00169 0.000001000.00000 72 D26 -0.01025 -0.00318 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00026 0.00149 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01025 0.00318 0.000001000.00000 77 D31 -0.05827 -0.02999 0.000001000.00000 78 D32 -0.05451 -0.05901 0.000001000.00000 79 D33 0.01118 0.07136 0.000001000.00000 80 D34 0.01495 0.04235 0.000001000.00000 81 D35 -0.16941 -0.10645 0.000001000.00000 82 D36 -0.16565 -0.13546 0.000001000.00000 83 D37 -0.05225 -0.06999 0.000001000.00000 84 D38 0.01635 0.03184 0.000001000.00000 85 D39 -0.16480 -0.08843 0.000001000.00000 86 D40 -0.05182 -0.04069 0.000001000.00000 87 D41 0.01679 0.06115 0.000001000.00000 88 D42 -0.16437 -0.05912 0.000001000.00000 RFO step: Lambda0=2.229915090D-05 Lambda=-5.49959612D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01383045 RMS(Int)= 0.00017479 Iteration 2 RMS(Cart)= 0.00019391 RMS(Int)= 0.00007773 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007773 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 -0.00450 0.00000 -0.00353 -0.00353 2.60949 R2 4.06888 0.00252 0.00000 -0.02567 -0.02567 4.04321 R3 2.02967 -0.00038 0.00000 -0.00022 -0.00022 2.02945 R4 2.02924 -0.00001 0.00000 0.00083 0.00083 2.03007 R5 2.61720 -0.00264 0.00000 -0.00662 -0.00662 2.61057 R6 2.03360 0.00000 0.00000 0.00079 0.00079 2.03439 R7 4.04668 0.00012 0.00000 -0.00963 -0.00963 4.03705 R8 2.02967 -0.00039 0.00000 -0.00033 -0.00033 2.02934 R9 2.02995 0.00003 0.00000 0.00044 0.00044 2.03039 R10 2.61720 -0.00264 0.00000 -0.00662 -0.00662 2.61057 R11 2.02995 0.00003 0.00000 0.00044 0.00044 2.03039 R12 2.02967 -0.00039 0.00000 -0.00033 -0.00033 2.02934 R13 2.61301 -0.00450 0.00000 -0.00353 -0.00353 2.60949 R14 2.03360 0.00000 0.00000 0.00079 0.00079 2.03439 R15 2.02924 -0.00001 0.00000 0.00083 0.00083 2.03007 R16 2.02967 -0.00038 0.00000 -0.00022 -0.00022 2.02945 A1 1.79076 0.00036 0.00000 0.01271 0.01264 1.80340 A2 2.09253 -0.00024 0.00000 -0.00604 -0.00631 2.08622 A3 2.08230 -0.00037 0.00000 -0.00555 -0.00575 2.07655 A4 1.74214 0.00098 0.00000 0.01500 0.01507 1.75721 A5 1.59251 -0.00015 0.00000 0.00806 0.00813 1.60064 A6 2.00844 0.00004 0.00000 -0.00535 -0.00559 2.00285 A7 2.12114 -0.00020 0.00000 0.00025 0.00020 2.12134 A8 2.04985 0.00000 0.00000 0.00022 0.00023 2.05009 A9 2.05041 0.00011 0.00000 0.00086 0.00088 2.05129 A10 1.79475 0.00067 0.00000 0.00984 0.00976 1.80452 A11 2.09631 -0.00067 0.00000 -0.00832 -0.00842 2.08789 A12 2.07035 0.00013 0.00000 0.00248 0.00242 2.07277 A13 1.75563 0.00055 0.00000 0.01036 0.01044 1.76607 A14 1.59542 -0.00003 0.00000 0.00113 0.00113 1.59655 A15 2.00640 -0.00003 0.00000 -0.00466 -0.00473 2.00167 A16 1.79475 0.00067 0.00000 0.00984 0.00976 1.80452 A17 1.59542 -0.00003 0.00000 0.00113 0.00113 1.59655 A18 1.75563 0.00055 0.00000 0.01036 0.01044 1.76607 A19 2.07035 0.00013 0.00000 0.00248 0.00242 2.07277 A20 2.09631 -0.00067 0.00000 -0.00832 -0.00842 2.08789 A21 2.00640 -0.00003 0.00000 -0.00466 -0.00473 2.00167 A22 2.12114 -0.00020 0.00000 0.00025 0.00020 2.12134 A23 2.05041 0.00011 0.00000 0.00086 0.00088 2.05129 A24 2.04985 0.00000 0.00000 0.00022 0.00023 2.05009 A25 1.79076 0.00036 0.00000 0.01271 0.01264 1.80340 A26 1.59251 -0.00015 0.00000 0.00806 0.00813 1.60064 A27 1.74214 0.00098 0.00000 0.01500 0.01507 1.75721 A28 2.08230 -0.00037 0.00000 -0.00555 -0.00575 2.07655 A29 2.09253 -0.00024 0.00000 -0.00604 -0.00631 2.08622 A30 2.00844 0.00004 0.00000 -0.00535 -0.00559 2.00285 D1 1.15471 -0.00104 0.00000 -0.02252 -0.02254 1.13217 D2 -1.60708 -0.00077 0.00000 -0.02665 -0.02664 -1.63372 D3 3.06188 0.00032 0.00000 0.00208 0.00198 3.06386 D4 0.30008 0.00058 0.00000 -0.00204 -0.00212 0.29796 D5 -0.56769 -0.00096 0.00000 -0.03803 -0.03796 -0.60565 D6 2.95371 -0.00070 0.00000 -0.04215 -0.04206 2.91165 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10197 0.00037 0.00000 0.00157 0.00160 -2.10038 D9 2.16153 0.00025 0.00000 0.00378 0.00384 2.16537 D10 -2.16153 -0.00025 0.00000 -0.00378 -0.00384 -2.16537 D11 2.01969 0.00012 0.00000 -0.00222 -0.00225 2.01744 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10197 -0.00037 0.00000 -0.00157 -0.00160 2.10038 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01969 -0.00012 0.00000 0.00222 0.00225 -2.01744 D16 -1.15676 0.00087 0.00000 0.02402 0.02402 -1.13274 D17 -3.08510 0.00003 0.00000 0.00803 0.00810 -3.07701 D18 0.56771 0.00128 0.00000 0.03192 0.03191 0.59962 D19 1.60492 0.00059 0.00000 0.02801 0.02799 1.63291 D20 -0.32343 -0.00026 0.00000 0.01202 0.01207 -0.31136 D21 -2.95380 0.00100 0.00000 0.03591 0.03588 -2.91792 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09101 0.00023 0.00000 0.00445 0.00443 2.09543 D24 -2.17245 0.00026 0.00000 0.00114 0.00109 -2.17136 D25 2.17245 -0.00026 0.00000 -0.00114 -0.00109 2.17136 D26 -2.01973 -0.00002 0.00000 0.00331 0.00333 -2.01639 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09101 -0.00023 0.00000 -0.00445 -0.00443 -2.09543 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01973 0.00002 0.00000 -0.00331 -0.00333 2.01639 D31 1.15676 -0.00087 0.00000 -0.02402 -0.02402 1.13274 D32 -1.60492 -0.00059 0.00000 -0.02801 -0.02799 -1.63291 D33 -0.56771 -0.00128 0.00000 -0.03192 -0.03191 -0.59962 D34 2.95380 -0.00100 0.00000 -0.03591 -0.03588 2.91792 D35 3.08510 -0.00003 0.00000 -0.00803 -0.00810 3.07701 D36 0.32343 0.00026 0.00000 -0.01202 -0.01207 0.31136 D37 -1.15471 0.00104 0.00000 0.02252 0.02254 -1.13217 D38 0.56769 0.00096 0.00000 0.03803 0.03796 0.60565 D39 -3.06188 -0.00032 0.00000 -0.00208 -0.00198 -3.06386 D40 1.60708 0.00077 0.00000 0.02665 0.02664 1.63372 D41 -2.95371 0.00070 0.00000 0.04215 0.04206 -2.91165 D42 -0.30008 -0.00058 0.00000 0.00204 0.00212 -0.29796 Item Value Threshold Converged? Maximum Force 0.004500 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.068417 0.001800 NO RMS Displacement 0.013832 0.001200 NO Predicted change in Energy=-2.692941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493779 -1.296385 -1.244529 2 6 0 -1.800299 0.002733 -1.598327 3 6 0 -1.706521 1.040171 -0.690943 4 6 0 -3.196086 0.561410 0.763647 5 6 0 -3.736030 -0.619430 0.291952 6 6 0 -2.985617 -1.775876 0.212280 7 1 0 -1.646419 -2.088220 -1.953782 8 1 0 -0.702723 -1.470783 -0.538935 9 1 0 -2.435639 0.147131 -2.455335 10 1 0 -2.009212 2.028667 -0.981590 11 1 0 -0.931087 1.008577 0.052105 12 1 0 -2.459233 0.517416 1.544369 13 1 0 -3.789355 1.456511 0.756755 14 1 0 -4.612467 -0.552524 -0.329619 15 1 0 -2.239265 -1.964643 0.961529 16 1 0 -3.415816 -2.656922 -0.225930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380882 0.000000 3 C 2.410645 1.381455 0.000000 4 C 3.222114 2.799868 2.136316 0.000000 5 C 2.801201 2.776202 2.799868 1.381455 0.000000 6 C 2.139575 2.801201 3.222114 2.410645 1.380882 7 H 1.073937 2.126526 3.374197 4.099564 3.401049 8 H 1.074267 2.120904 2.708432 3.470358 3.258240 9 H 2.106392 1.076554 2.107656 3.333429 3.134680 10 H 3.375022 2.128008 1.073881 2.570480 3.408259 11 H 2.703836 2.119240 1.074437 2.415879 3.252020 12 H 3.464091 3.252020 2.415879 1.074437 2.119240 13 H 4.105270 3.408259 2.570480 1.073881 2.128008 14 H 3.334156 3.134680 3.333429 2.107656 1.076554 15 H 2.422604 3.258240 3.470358 2.708432 2.120904 16 H 2.565703 3.401049 4.099564 3.374197 2.126526 6 7 8 9 10 6 C 0.000000 7 H 2.565703 0.000000 8 H 2.422604 1.809305 0.000000 9 H 3.334156 2.423059 3.048480 0.000000 10 H 4.105270 4.245649 3.761516 2.427744 0.000000 11 H 3.464091 3.758382 2.559044 3.048445 1.808718 12 H 2.703836 4.437011 3.373191 4.016877 2.977729 13 H 3.375022 4.950182 4.446927 3.723513 2.553060 14 H 2.106392 3.713987 4.021581 3.121980 3.723513 15 H 1.074267 2.977545 2.203691 4.021581 4.446927 16 H 1.073937 2.537648 2.977545 3.713987 4.950182 11 12 13 14 15 11 H 0.000000 12 H 2.191649 0.000000 13 H 2.977729 1.808718 0.000000 14 H 4.016877 3.048445 2.427744 0.000000 15 H 3.373191 2.559044 3.761516 3.048480 0.000000 16 H 4.437011 3.758382 4.245649 2.423059 1.809305 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 0.179037 1.205097 1.069788 2 6 0 -0.415085 -0.000113 1.388101 3 6 0 0.179037 -1.205548 1.068158 4 6 0 0.179037 -1.205548 -1.068158 5 6 0 -0.415085 -0.000113 -1.388101 6 6 0 0.179037 1.205097 -1.069788 7 1 0 -0.343708 2.121865 1.268824 8 1 0 1.250076 1.281890 1.101845 9 1 0 -1.477666 0.000547 1.560990 10 1 0 -0.337361 -2.123772 1.276530 11 1 0 1.250729 -1.277146 1.095824 12 1 0 1.250729 -1.277146 -1.095824 13 1 0 -0.337361 -2.123772 -1.276530 14 1 0 -1.477666 0.000547 -1.560990 15 1 0 1.250076 1.281890 -1.101845 16 1 0 -0.343708 2.121865 -1.268824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390348 3.7646867 2.3849529 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 228.9473242164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000236 Ang= 0.03 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) = -231.602786212 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.000218699 -0.000355139 -0.000779871 2 6 0.000251224 -0.000262305 0.000025230 3 6 0.000020098 0.000475552 0.000221397 4 6 0.000062155 0.000489069 0.000180328 5 6 0.000112881 -0.000306770 0.000160324 6 6 -0.000635555 -0.000489121 -0.000372802 7 1 0.000433587 -0.000072719 -0.000051612 8 1 -0.000256463 0.000021656 0.000233022 9 1 0.000133452 0.000078625 0.000135197 10 1 -0.000117464 0.000070321 0.000105608 11 1 -0.000014176 0.000118435 -0.000115093 12 1 -0.000146687 0.000075845 0.000014307 13 1 0.000075050 0.000132197 -0.000082386 14 1 0.000107490 0.000070281 0.000160549 15 1 0.000207395 0.000170744 -0.000219944 16 1 -0.000014286 -0.000216670 0.000385746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779871 RMS 0.000258715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611376 RMS 0.000188833 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17099 0.00600 0.01425 0.01519 0.01690 Eigenvalues --- 0.02065 0.04146 0.04609 0.05328 0.06282 Eigenvalues --- 0.06455 0.06468 0.06649 0.06732 0.07228 Eigenvalues --- 0.07884 0.08039 0.08277 0.08425 0.08687 Eigenvalues --- 0.09568 0.09914 0.14500 0.14957 0.14960 Eigenvalues --- 0.15912 0.19247 0.25533 0.36024 0.36030 Eigenvalues --- 0.36030 0.36061 0.36063 0.36063 0.36098 Eigenvalues --- 0.36236 0.36367 0.37420 0.39339 0.39853 Eigenvalues --- 0.41571 0.483471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.65478 -0.50075 -0.18053 -0.18053 0.17244 R13 D36 D20 D35 D17 1 0.17244 -0.13457 0.13457 -0.11230 0.11230 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.17244 -0.00044 -0.17099 2 R2 -0.58026 -0.50075 0.00000 0.00600 3 R3 0.00414 -0.00217 0.00000 0.01425 4 R4 0.00344 -0.00070 -0.00024 0.01519 5 R5 -0.06472 -0.18053 0.00000 0.01690 6 R6 0.00000 0.02190 0.00000 0.02065 7 R7 0.57852 0.65478 0.00000 0.04146 8 R8 -0.00418 -0.00470 0.00003 0.04609 9 R9 -0.00347 -0.00420 0.00000 0.05328 10 R10 -0.06472 -0.18053 0.00000 0.06282 11 R11 -0.00347 -0.00420 0.00015 0.06455 12 R12 -0.00418 -0.00470 0.00000 0.06468 13 R13 0.06451 0.17244 0.00000 0.06649 14 R14 0.00000 0.02190 0.00008 0.06732 15 R15 0.00344 -0.00070 -0.00013 0.07228 16 R16 0.00414 -0.00217 0.00000 0.07884 17 A1 0.10887 0.09764 0.00011 0.08039 18 A2 -0.04540 -0.04071 0.00000 0.08277 19 A3 -0.02065 -0.01536 -0.00046 0.08425 20 A4 0.04619 -0.01777 0.00000 0.08687 21 A5 0.00814 0.03821 0.00002 0.09568 22 A6 -0.01825 -0.00412 0.00004 0.09914 23 A7 -0.00018 -0.04141 0.00063 0.14500 24 A8 -0.00993 0.02385 -0.00008 0.14957 25 A9 0.00989 0.02312 0.00000 0.14960 26 A10 -0.10753 -0.09776 0.00000 0.15912 27 A11 0.04634 0.04399 0.00000 0.19247 28 A12 0.02066 0.02546 0.00103 0.25533 29 A13 -0.04613 -0.03044 -0.00004 0.36024 30 A14 -0.00975 -0.03509 0.00000 0.36030 31 A15 0.01848 0.01521 0.00000 0.36030 32 A16 -0.10753 -0.09776 0.00005 0.36061 33 A17 -0.00975 -0.03509 0.00000 0.36063 34 A18 -0.04613 -0.03044 0.00000 0.36063 35 A19 0.02066 0.02546 0.00004 0.36098 36 A20 0.04634 0.04399 -0.00007 0.36236 37 A21 0.01848 0.01521 0.00000 0.36367 38 A22 -0.00018 -0.04141 -0.00051 0.37420 39 A23 0.00989 0.02312 0.00000 0.39339 40 A24 -0.00993 0.02385 0.00025 0.39853 41 A25 0.10887 0.09764 0.00000 0.41571 42 A26 0.00814 0.03821 0.00089 0.48347 43 A27 0.04619 -0.01777 0.000001000.00000 44 A28 -0.02065 -0.01536 0.000001000.00000 45 A29 -0.04540 -0.04071 0.000001000.00000 46 A30 -0.01825 -0.00412 0.000001000.00000 47 D1 0.05351 0.07237 0.000001000.00000 48 D2 0.05215 0.05024 0.000001000.00000 49 D3 0.16527 0.09917 0.000001000.00000 50 D4 0.16391 0.07705 0.000001000.00000 51 D5 -0.01479 -0.02674 0.000001000.00000 52 D6 -0.01615 -0.04887 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00028 -0.01206 0.000001000.00000 55 D9 0.01146 -0.01419 0.000001000.00000 56 D10 -0.01146 0.01419 0.000001000.00000 57 D11 -0.01118 0.00212 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00028 0.01206 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01118 -0.00212 0.000001000.00000 62 D16 0.05613 0.02659 0.000001000.00000 63 D17 0.16714 0.11230 0.000001000.00000 64 D18 -0.01260 -0.06481 0.000001000.00000 65 D19 0.05342 0.04887 0.000001000.00000 66 D20 0.16443 0.13457 0.000001000.00000 67 D21 -0.01531 -0.04254 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00067 -0.00003 0.000001000.00000 70 D24 0.01172 0.00371 0.000001000.00000 71 D25 -0.01172 -0.00371 0.000001000.00000 72 D26 -0.01105 -0.00375 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00067 0.00003 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01105 0.00375 0.000001000.00000 77 D31 -0.05613 -0.02659 0.000001000.00000 78 D32 -0.05342 -0.04887 0.000001000.00000 79 D33 0.01260 0.06481 0.000001000.00000 80 D34 0.01531 0.04254 0.000001000.00000 81 D35 -0.16714 -0.11230 0.000001000.00000 82 D36 -0.16443 -0.13457 0.000001000.00000 83 D37 -0.05351 -0.07237 0.000001000.00000 84 D38 0.01479 0.02674 0.000001000.00000 85 D39 -0.16527 -0.09917 0.000001000.00000 86 D40 -0.05215 -0.05024 0.000001000.00000 87 D41 0.01615 0.04887 0.000001000.00000 88 D42 -0.16391 -0.07705 0.000001000.00000 RFO step: Lambda0=1.150224653D-06 Lambda=-1.67107198D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249506 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60949 0.00032 0.00000 0.00188 0.00188 2.61136 R2 4.04321 0.00041 0.00000 -0.00363 -0.00363 4.03958 R3 2.02945 0.00003 0.00000 0.00015 0.00015 2.02960 R4 2.03007 -0.00004 0.00000 0.00008 0.00008 2.03015 R5 2.61057 0.00061 0.00000 0.00109 0.00109 2.61167 R6 2.03439 -0.00018 0.00000 -0.00012 -0.00012 2.03427 R7 4.03705 -0.00008 0.00000 -0.00124 -0.00124 4.03581 R8 2.02934 0.00007 0.00000 0.00026 0.00026 2.02960 R9 2.03039 -0.00009 0.00000 -0.00018 -0.00018 2.03021 R10 2.61057 0.00061 0.00000 0.00109 0.00109 2.61167 R11 2.03039 -0.00009 0.00000 -0.00018 -0.00018 2.03021 R12 2.02934 0.00007 0.00000 0.00026 0.00026 2.02960 R13 2.60949 0.00032 0.00000 0.00188 0.00188 2.61136 R14 2.03439 -0.00018 0.00000 -0.00012 -0.00012 2.03427 R15 2.03007 -0.00004 0.00000 0.00008 0.00008 2.03015 R16 2.02945 0.00003 0.00000 0.00015 0.00015 2.02960 A1 1.80340 -0.00008 0.00000 0.00153 0.00152 1.80493 A2 2.08622 0.00011 0.00000 0.00053 0.00052 2.08674 A3 2.07655 -0.00005 0.00000 -0.00079 -0.00079 2.07576 A4 1.75721 0.00030 0.00000 0.00280 0.00280 1.76001 A5 1.60064 -0.00027 0.00000 -0.00192 -0.00192 1.59872 A6 2.00285 -0.00005 0.00000 -0.00111 -0.00110 2.00175 A7 2.12134 0.00049 0.00000 0.00124 0.00124 2.12258 A8 2.05009 -0.00020 0.00000 -0.00012 -0.00012 2.04996 A9 2.05129 -0.00027 0.00000 -0.00076 -0.00076 2.05053 A10 1.80452 0.00000 0.00000 0.00113 0.00113 1.80564 A11 2.08789 0.00005 0.00000 0.00012 0.00012 2.08802 A12 2.07277 0.00002 0.00000 0.00074 0.00074 2.07351 A13 1.76607 0.00000 0.00000 -0.00041 -0.00041 1.76566 A14 1.59655 -0.00005 0.00000 -0.00143 -0.00143 1.59512 A15 2.00167 -0.00004 0.00000 -0.00056 -0.00056 2.00111 A16 1.80452 0.00000 0.00000 0.00113 0.00113 1.80564 A17 1.59655 -0.00005 0.00000 -0.00143 -0.00143 1.59512 A18 1.76607 0.00000 0.00000 -0.00041 -0.00041 1.76566 A19 2.07277 0.00002 0.00000 0.00074 0.00074 2.07351 A20 2.08789 0.00005 0.00000 0.00012 0.00012 2.08802 A21 2.00167 -0.00004 0.00000 -0.00056 -0.00056 2.00111 A22 2.12134 0.00049 0.00000 0.00124 0.00124 2.12258 A23 2.05129 -0.00027 0.00000 -0.00076 -0.00076 2.05053 A24 2.05009 -0.00020 0.00000 -0.00012 -0.00012 2.04996 A25 1.80340 -0.00008 0.00000 0.00153 0.00152 1.80493 A26 1.60064 -0.00027 0.00000 -0.00192 -0.00192 1.59872 A27 1.75721 0.00030 0.00000 0.00280 0.00280 1.76001 A28 2.07655 -0.00005 0.00000 -0.00079 -0.00079 2.07576 A29 2.08622 0.00011 0.00000 0.00053 0.00052 2.08674 A30 2.00285 -0.00005 0.00000 -0.00111 -0.00110 2.00175 D1 1.13217 -0.00020 0.00000 -0.00335 -0.00335 1.12882 D2 -1.63372 -0.00018 0.00000 -0.00422 -0.00422 -1.63794 D3 3.06386 0.00017 0.00000 0.00144 0.00144 3.06529 D4 0.29796 0.00020 0.00000 0.00057 0.00057 0.29853 D5 -0.60565 0.00018 0.00000 -0.00172 -0.00172 -0.60737 D6 2.91165 0.00021 0.00000 -0.00259 -0.00259 2.90906 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10038 0.00014 0.00000 0.00112 0.00112 -2.09926 D9 2.16537 0.00022 0.00000 0.00233 0.00234 2.16771 D10 -2.16537 -0.00022 0.00000 -0.00233 -0.00234 -2.16771 D11 2.01744 -0.00008 0.00000 -0.00122 -0.00122 2.01622 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10038 -0.00014 0.00000 -0.00112 -0.00112 2.09926 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01744 0.00008 0.00000 0.00122 0.00122 -2.01622 D16 -1.13274 0.00017 0.00000 0.00355 0.00355 -1.12918 D17 -3.07701 0.00015 0.00000 0.00321 0.00321 -3.07380 D18 0.59962 0.00012 0.00000 0.00277 0.00277 0.60239 D19 1.63291 0.00015 0.00000 0.00456 0.00456 1.63746 D20 -0.31136 0.00014 0.00000 0.00421 0.00421 -0.30715 D21 -2.91792 0.00010 0.00000 0.00377 0.00377 -2.91415 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09543 0.00001 0.00000 0.00054 0.00054 2.09597 D24 -2.17136 -0.00005 0.00000 -0.00042 -0.00042 -2.17178 D25 2.17136 0.00005 0.00000 0.00042 0.00042 2.17178 D26 -2.01639 0.00006 0.00000 0.00096 0.00096 -2.01543 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09543 -0.00001 0.00000 -0.00054 -0.00054 -2.09597 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01639 -0.00006 0.00000 -0.00096 -0.00096 2.01543 D31 1.13274 -0.00017 0.00000 -0.00355 -0.00355 1.12918 D32 -1.63291 -0.00015 0.00000 -0.00456 -0.00456 -1.63746 D33 -0.59962 -0.00012 0.00000 -0.00277 -0.00277 -0.60239 D34 2.91792 -0.00010 0.00000 -0.00377 -0.00377 2.91415 D35 3.07701 -0.00015 0.00000 -0.00321 -0.00321 3.07380 D36 0.31136 -0.00014 0.00000 -0.00421 -0.00421 0.30715 D37 -1.13217 0.00020 0.00000 0.00335 0.00335 -1.12882 D38 0.60565 -0.00018 0.00000 0.00172 0.00172 0.60737 D39 -3.06386 -0.00017 0.00000 -0.00144 -0.00144 -3.06529 D40 1.63372 0.00018 0.00000 0.00422 0.00422 1.63794 D41 -2.91165 -0.00021 0.00000 0.00259 0.00259 -2.90906 D42 -0.29796 -0.00020 0.00000 -0.00057 -0.00057 -0.29853 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.010305 0.001800 NO RMS Displacement 0.002494 0.001200 NO Predicted change in Energy=-7.784122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494909 -1.297871 -1.244765 2 6 0 -1.798678 0.002956 -1.598530 3 6 0 -1.706923 1.040896 -0.690632 4 6 0 -3.196029 0.562283 0.763509 5 6 0 -3.736247 -0.619798 0.293545 6 6 0 -2.985407 -1.776933 0.210736 7 1 0 -1.644880 -2.089054 -1.955436 8 1 0 -0.705193 -1.473321 -0.537867 9 1 0 -2.430287 0.148969 -2.457935 10 1 0 -2.010351 2.029255 -0.981488 11 1 0 -0.932830 1.010584 0.053728 12 1 0 -2.458368 0.520261 1.543445 13 1 0 -3.789473 1.457427 0.755861 14 1 0 -4.615362 -0.553337 -0.324166 15 1 0 -2.237526 -1.965828 0.958486 16 1 0 -3.417084 -2.658658 -0.224844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381874 0.000000 3 C 2.412851 1.382034 0.000000 4 C 3.222910 2.800833 2.135658 0.000000 5 C 2.801745 2.778839 2.800833 1.382034 0.000000 6 C 2.137654 2.801745 3.222910 2.412851 1.381874 7 H 1.074018 2.127802 3.376413 4.102233 3.404474 8 H 1.074308 2.121345 2.710735 3.470090 3.256843 9 H 2.107145 1.076488 2.107641 3.336899 3.141206 10 H 3.377094 2.128717 1.074019 2.569602 3.409092 11 H 2.707579 2.120133 1.074342 2.413884 3.251893 12 H 3.465252 3.251893 2.413884 1.074342 2.120133 13 H 4.105995 3.409092 2.569602 1.074019 2.128717 14 H 3.337523 3.141206 3.336899 2.107641 1.076488 15 H 2.419083 3.256843 3.470090 2.710735 2.121345 16 H 2.566464 3.404474 4.102233 3.376413 2.127802 6 7 8 9 10 6 C 0.000000 7 H 2.566464 0.000000 8 H 2.419083 1.808768 0.000000 9 H 3.337523 2.424482 3.048677 0.000000 10 H 4.105995 4.247659 3.764076 2.427286 0.000000 11 H 3.465252 3.761849 2.563510 3.048476 1.808428 12 H 2.707579 4.439872 3.373403 4.018668 2.975411 13 H 3.377094 4.952569 4.446998 3.726652 2.551596 14 H 2.107145 3.720649 4.022618 3.133808 3.726652 15 H 1.074308 2.976132 2.197653 4.022618 4.446998 16 H 1.074018 2.541674 2.976132 3.720649 4.952569 11 12 13 14 15 11 H 0.000000 12 H 2.187908 0.000000 13 H 2.975411 1.808428 0.000000 14 H 4.018668 3.048476 2.427286 0.000000 15 H 3.373403 2.563510 3.764076 3.048677 0.000000 16 H 4.439872 3.761849 4.247659 2.424482 1.808768 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 0.178550 1.206321 1.068827 2 6 0 -0.414102 -0.000145 1.389419 3 6 0 0.178550 -1.206529 1.067829 4 6 0 0.178550 -1.206529 -1.067829 5 6 0 -0.414102 -0.000145 -1.389419 6 6 0 0.178550 1.206321 -1.068827 7 1 0 -0.343091 2.123162 1.270837 8 1 0 1.249668 1.283417 1.098826 9 1 0 -1.475858 0.000123 1.566904 10 1 0 -0.338761 -2.124492 1.275798 11 1 0 1.250052 -1.280089 1.093954 12 1 0 1.250052 -1.280089 -1.093954 13 1 0 -0.338761 -2.124492 -1.275798 14 1 0 -1.475858 0.000123 -1.566904 15 1 0 1.249668 1.283417 -1.098826 16 1 0 -0.343091 2.123162 -1.270837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339483 3.7646645 2.3825702 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 228.8746337082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000077 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602794725 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199483 0.000311835 -0.000550546 2 6 0.000292773 -0.000240496 0.000361266 3 6 0.000128279 -0.000079848 -0.000244081 4 6 -0.000203254 -0.000186406 0.000079668 5 6 0.000426284 -0.000197585 0.000230891 6 6 -0.000625721 0.000174838 -0.000134317 7 1 0.000291410 0.000043695 -0.000060646 8 1 -0.000192056 0.000077691 0.000143860 9 1 -0.000009808 0.000005749 0.000154109 10 1 -0.000046888 -0.000052112 0.000011928 11 1 0.000040837 0.000031538 -0.000113792 12 1 -0.000116773 -0.000019120 0.000040117 13 1 0.000026315 -0.000028584 -0.000059557 14 1 0.000144260 0.000055268 0.000003659 15 1 0.000107004 0.000173812 -0.000148178 16 1 -0.000063179 -0.000070274 0.000285617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625721 RMS 0.000203642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480809 RMS 0.000118115 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16788 0.00600 0.01423 0.01429 0.01764 Eigenvalues --- 0.02064 0.04141 0.04977 0.05320 0.06285 Eigenvalues --- 0.06367 0.06466 0.06654 0.06858 0.07216 Eigenvalues --- 0.07879 0.07940 0.08199 0.08286 0.08698 Eigenvalues --- 0.09571 0.09893 0.13481 0.14967 0.14969 Eigenvalues --- 0.15931 0.19266 0.24652 0.36024 0.36030 Eigenvalues --- 0.36030 0.36061 0.36063 0.36063 0.36105 Eigenvalues --- 0.36242 0.36367 0.37235 0.39341 0.39838 Eigenvalues --- 0.41579 0.495831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.66040 -0.49590 -0.18307 -0.18307 0.16769 R13 D36 D20 D35 D17 1 0.16769 -0.12632 0.12632 -0.10763 0.10763 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.16769 -0.00013 -0.16788 2 R2 -0.58006 -0.49590 0.00000 0.00600 3 R3 0.00415 -0.00254 0.00000 0.01423 4 R4 0.00345 -0.00145 -0.00017 0.01429 5 R5 -0.06465 -0.18307 -0.00008 0.01764 6 R6 0.00000 0.02110 0.00000 0.02064 7 R7 0.57897 0.66040 0.00000 0.04141 8 R8 -0.00417 -0.00530 0.00013 0.04977 9 R9 -0.00347 -0.00484 0.00000 0.05320 10 R10 -0.06465 -0.18307 0.00000 0.06285 11 R11 -0.00347 -0.00484 0.00009 0.06367 12 R12 -0.00417 -0.00530 0.00000 0.06466 13 R13 0.06452 0.16769 0.00000 0.06654 14 R14 0.00000 0.02110 0.00014 0.06858 15 R15 0.00345 -0.00145 0.00000 0.07216 16 R16 0.00415 -0.00254 0.00000 0.07879 17 A1 0.10859 0.09425 0.00012 0.07940 18 A2 -0.04579 -0.04061 -0.00009 0.08199 19 A3 -0.02067 -0.01588 0.00000 0.08286 20 A4 0.04625 -0.01959 0.00000 0.08698 21 A5 0.00837 0.04198 -0.00003 0.09571 22 A6 -0.01832 -0.00309 0.00009 0.09893 23 A7 -0.00011 -0.04118 0.00044 0.13481 24 A8 -0.00988 0.02276 0.00000 0.14967 25 A9 0.00985 0.02284 0.00002 0.14969 26 A10 -0.10775 -0.10128 0.00000 0.15931 27 A11 0.04637 0.04484 0.00000 0.19266 28 A12 0.02058 0.02309 0.00049 0.24652 29 A13 -0.04618 -0.03099 0.00000 0.36024 30 A14 -0.00938 -0.02900 0.00000 0.36030 31 A15 0.01840 0.01578 0.00000 0.36030 32 A16 -0.10775 -0.10128 -0.00001 0.36061 33 A17 -0.00938 -0.02900 0.00000 0.36063 34 A18 -0.04618 -0.03099 0.00000 0.36063 35 A19 0.02058 0.02309 -0.00004 0.36105 36 A20 0.04637 0.04484 -0.00010 0.36242 37 A21 0.01840 0.01578 0.00000 0.36367 38 A22 -0.00011 -0.04118 -0.00029 0.37235 39 A23 0.00985 0.02284 0.00000 0.39341 40 A24 -0.00988 0.02276 0.00011 0.39838 41 A25 0.10859 0.09425 0.00000 0.41579 42 A26 0.00837 0.04198 -0.00075 0.49583 43 A27 0.04625 -0.01959 0.000001000.00000 44 A28 -0.02067 -0.01588 0.000001000.00000 45 A29 -0.04579 -0.04061 0.000001000.00000 46 A30 -0.01832 -0.00309 0.000001000.00000 47 D1 0.05381 0.07960 0.000001000.00000 48 D2 0.05221 0.06089 0.000001000.00000 49 D3 0.16553 0.10191 0.000001000.00000 50 D4 0.16394 0.08320 0.000001000.00000 51 D5 -0.01442 -0.02165 0.000001000.00000 52 D6 -0.01602 -0.04035 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00046 -0.01191 0.000001000.00000 55 D9 0.01170 -0.01581 0.000001000.00000 56 D10 -0.01170 0.01581 0.000001000.00000 57 D11 -0.01124 0.00390 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00046 0.01191 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01124 -0.00390 0.000001000.00000 62 D16 0.05545 0.01914 0.000001000.00000 63 D17 0.16671 0.10763 0.000001000.00000 64 D18 -0.01306 -0.06802 0.000001000.00000 65 D19 0.05301 0.03782 0.000001000.00000 66 D20 0.16427 0.12632 0.000001000.00000 67 D21 -0.01550 -0.04933 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00075 -0.00126 0.000001000.00000 70 D24 0.01189 0.00451 0.000001000.00000 71 D25 -0.01189 -0.00451 0.000001000.00000 72 D26 -0.01115 -0.00577 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00075 0.00126 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01115 0.00577 0.000001000.00000 77 D31 -0.05545 -0.01914 0.000001000.00000 78 D32 -0.05301 -0.03782 0.000001000.00000 79 D33 0.01306 0.06802 0.000001000.00000 80 D34 0.01550 0.04933 0.000001000.00000 81 D35 -0.16671 -0.10763 0.000001000.00000 82 D36 -0.16427 -0.12632 0.000001000.00000 83 D37 -0.05381 -0.07960 0.000001000.00000 84 D38 0.01442 0.02165 0.000001000.00000 85 D39 -0.16553 -0.10191 0.000001000.00000 86 D40 -0.05221 -0.06089 0.000001000.00000 87 D41 0.01602 0.04035 0.000001000.00000 88 D42 -0.16394 -0.08320 0.000001000.00000 RFO step: Lambda0=1.044456751D-07 Lambda=-7.39702062D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159678 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 ClnCor: largest displacement from symmetrization is 4.29D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 -0.00048 0.00000 -0.00112 -0.00112 2.61025 R2 4.03958 0.00030 0.00000 0.00201 0.00201 4.04159 R3 2.02960 -0.00003 0.00000 -0.00011 -0.00011 2.02949 R4 2.03015 -0.00006 0.00000 -0.00012 -0.00012 2.03002 R5 2.61167 -0.00026 0.00000 -0.00081 -0.00081 2.61086 R6 2.03427 -0.00012 0.00000 -0.00012 -0.00012 2.03415 R7 4.03581 0.00014 0.00000 0.00190 0.00190 4.03771 R8 2.02960 -0.00004 0.00000 -0.00010 -0.00010 2.02950 R9 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03012 R10 2.61167 -0.00026 0.00000 -0.00081 -0.00081 2.61086 R11 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03012 R12 2.02960 -0.00004 0.00000 -0.00010 -0.00010 2.02950 R13 2.61136 -0.00048 0.00000 -0.00112 -0.00112 2.61025 R14 2.03427 -0.00012 0.00000 -0.00012 -0.00012 2.03415 R15 2.03015 -0.00006 0.00000 -0.00012 -0.00012 2.03002 R16 2.02960 -0.00003 0.00000 -0.00011 -0.00011 2.02949 A1 1.80493 -0.00002 0.00000 0.00008 0.00008 1.80500 A2 2.08674 0.00003 0.00000 0.00061 0.00061 2.08735 A3 2.07576 -0.00005 0.00000 -0.00079 -0.00079 2.07497 A4 1.76001 0.00018 0.00000 0.00217 0.00217 1.76218 A5 1.59872 -0.00013 0.00000 -0.00182 -0.00182 1.59691 A6 2.00175 0.00001 0.00000 -0.00012 -0.00012 2.00163 A7 2.12258 0.00015 0.00000 0.00031 0.00031 2.12289 A8 2.04996 -0.00008 0.00000 0.00050 0.00050 2.05046 A9 2.05053 -0.00007 0.00000 0.00025 0.00025 2.05077 A10 1.80564 -0.00001 0.00000 0.00007 0.00007 1.80571 A11 2.08802 -0.00001 0.00000 -0.00033 -0.00033 2.08769 A12 2.07351 -0.00002 0.00000 0.00030 0.00029 2.07380 A13 1.76566 0.00000 0.00000 -0.00046 -0.00046 1.76520 A14 1.59512 0.00004 0.00000 0.00063 0.00063 1.59574 A15 2.00111 0.00001 0.00000 -0.00006 -0.00006 2.00105 A16 1.80564 -0.00001 0.00000 0.00007 0.00007 1.80571 A17 1.59512 0.00004 0.00000 0.00063 0.00063 1.59574 A18 1.76566 0.00000 0.00000 -0.00046 -0.00046 1.76520 A19 2.07351 -0.00002 0.00000 0.00030 0.00029 2.07380 A20 2.08802 -0.00001 0.00000 -0.00033 -0.00033 2.08769 A21 2.00111 0.00001 0.00000 -0.00006 -0.00006 2.00105 A22 2.12258 0.00015 0.00000 0.00031 0.00031 2.12289 A23 2.05053 -0.00007 0.00000 0.00025 0.00025 2.05077 A24 2.04996 -0.00008 0.00000 0.00050 0.00050 2.05046 A25 1.80493 -0.00002 0.00000 0.00008 0.00008 1.80500 A26 1.59872 -0.00013 0.00000 -0.00182 -0.00182 1.59691 A27 1.76001 0.00018 0.00000 0.00217 0.00217 1.76218 A28 2.07576 -0.00005 0.00000 -0.00079 -0.00079 2.07497 A29 2.08674 0.00003 0.00000 0.00061 0.00061 2.08735 A30 2.00175 0.00001 0.00000 -0.00012 -0.00012 2.00163 D1 1.12882 -0.00006 0.00000 -0.00032 -0.00032 1.12850 D2 -1.63794 -0.00004 0.00000 -0.00355 -0.00355 -1.64150 D3 3.06529 0.00017 0.00000 0.00272 0.00272 3.06801 D4 0.29853 0.00018 0.00000 -0.00051 -0.00051 0.29802 D5 -0.60737 0.00013 0.00000 0.00206 0.00206 -0.60531 D6 2.90906 0.00015 0.00000 -0.00117 -0.00117 2.90788 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09926 0.00010 0.00000 0.00134 0.00134 -2.09791 D9 2.16771 0.00010 0.00000 0.00161 0.00161 2.16932 D10 -2.16771 -0.00010 0.00000 -0.00161 -0.00161 -2.16932 D11 2.01622 0.00000 0.00000 -0.00027 -0.00027 2.01595 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09926 -0.00010 0.00000 -0.00134 -0.00134 2.09791 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01622 0.00000 0.00000 0.00027 0.00027 -2.01595 D16 -1.12918 0.00005 0.00000 0.00033 0.00033 -1.12886 D17 -3.07380 0.00005 0.00000 0.00101 0.00101 -3.07279 D18 0.60239 0.00009 0.00000 0.00121 0.00121 0.60360 D19 1.63746 0.00003 0.00000 0.00361 0.00361 1.64107 D20 -0.30715 0.00004 0.00000 0.00429 0.00429 -0.30286 D21 -2.91415 0.00008 0.00000 0.00449 0.00449 -2.90965 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09597 -0.00001 0.00000 0.00050 0.00050 2.09647 D24 -2.17178 0.00001 0.00000 0.00053 0.00053 -2.17125 D25 2.17178 -0.00001 0.00000 -0.00053 -0.00053 2.17125 D26 -2.01543 -0.00002 0.00000 -0.00003 -0.00003 -2.01546 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09597 0.00001 0.00000 -0.00050 -0.00050 -2.09647 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01543 0.00002 0.00000 0.00003 0.00003 2.01546 D31 1.12918 -0.00005 0.00000 -0.00033 -0.00033 1.12886 D32 -1.63746 -0.00003 0.00000 -0.00361 -0.00361 -1.64107 D33 -0.60239 -0.00009 0.00000 -0.00121 -0.00121 -0.60360 D34 2.91415 -0.00008 0.00000 -0.00449 -0.00449 2.90965 D35 3.07380 -0.00005 0.00000 -0.00101 -0.00101 3.07279 D36 0.30715 -0.00004 0.00000 -0.00429 -0.00429 0.30286 D37 -1.12882 0.00006 0.00000 0.00032 0.00032 -1.12850 D38 0.60737 -0.00013 0.00000 -0.00206 -0.00206 0.60531 D39 -3.06529 -0.00017 0.00000 -0.00272 -0.00272 -3.06801 D40 1.63794 0.00004 0.00000 0.00355 0.00355 1.64150 D41 -2.90906 -0.00015 0.00000 0.00117 0.00117 -2.90788 D42 -0.29853 -0.00018 0.00000 0.00051 0.00051 -0.29802 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.006298 0.001800 NO RMS Displacement 0.001597 0.001200 NO Predicted change in Energy=-3.646207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495083 -1.297555 -1.245618 2 6 0 -1.798192 0.002968 -1.598756 3 6 0 -1.706415 1.040456 -0.690995 4 6 0 -3.196222 0.561617 0.763831 5 6 0 -3.736452 -0.620009 0.293993 6 6 0 -2.986321 -1.776854 0.210605 7 1 0 -1.642593 -2.088460 -1.957026 8 1 0 -0.706771 -1.472632 -0.537164 9 1 0 -2.427010 0.150169 -2.459924 10 1 0 -2.010450 2.028579 -0.981823 11 1 0 -0.931955 1.010683 0.052931 12 1 0 -2.459131 0.519834 1.544248 13 1 0 -3.789583 1.456748 0.755536 14 1 0 -4.617535 -0.553888 -0.320833 15 1 0 -2.237118 -1.964501 0.957250 16 1 0 -3.418716 -2.659324 -0.222607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381282 0.000000 3 C 2.412170 1.381606 0.000000 4 C 3.223086 2.801499 2.136663 0.000000 5 C 2.802357 2.779829 2.801499 1.381606 0.000000 6 C 2.138716 2.802357 3.223086 2.412170 1.381282 7 H 1.073960 2.127590 3.375948 4.103624 3.407004 8 H 1.074242 2.120276 2.708979 3.468159 3.255266 9 H 2.106877 1.076425 2.107363 3.339697 3.145135 10 H 3.376146 2.128089 1.073967 2.570086 3.409077 11 H 2.707639 2.119888 1.074291 2.415356 3.253070 12 H 3.466359 3.253070 2.415356 1.074291 2.119888 13 H 4.105549 3.409077 2.570086 1.073967 2.128089 14 H 3.340355 3.145135 3.339697 2.107363 1.076425 15 H 2.418277 3.255266 3.468159 2.708979 2.120276 16 H 2.569305 3.407004 4.103624 3.375948 2.127590 6 7 8 9 10 6 C 0.000000 7 H 2.569305 0.000000 8 H 2.418277 1.808595 0.000000 9 H 3.340355 2.424804 3.047903 0.000000 10 H 4.105549 4.246923 3.762417 2.426259 0.000000 11 H 3.466359 3.761598 2.562377 3.047969 1.808308 12 H 2.707639 4.441717 3.372382 4.021328 2.976351 13 H 3.376146 4.953388 4.444780 3.728665 2.551612 14 H 2.106877 3.725898 4.023055 3.141625 3.728665 15 H 1.074242 2.976883 2.194806 4.023055 4.444780 16 H 1.073960 2.547294 2.976883 3.725898 4.953388 11 12 13 14 15 11 H 0.000000 12 H 2.190257 0.000000 13 H 2.976351 1.808308 0.000000 14 H 4.021328 3.047969 2.426259 0.000000 15 H 3.372382 2.562377 3.762417 3.047903 0.000000 16 H 4.441717 3.761598 4.246923 2.424804 1.808595 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 0.178341 1.206017 1.069358 2 6 0 -0.413825 -0.000019 1.389915 3 6 0 0.178341 -1.206153 1.068332 4 6 0 0.178341 -1.206153 -1.068332 5 6 0 -0.413825 -0.000019 -1.389915 6 6 0 0.178341 1.206017 -1.069358 7 1 0 -0.341746 2.123168 1.273647 8 1 0 1.249534 1.281871 1.097403 9 1 0 -1.474942 0.000143 1.570812 10 1 0 -0.339702 -2.123753 1.275806 11 1 0 1.249720 -1.280504 1.095128 12 1 0 1.249720 -1.280504 -1.095128 13 1 0 -0.339702 -2.123753 -1.275806 14 1 0 -1.474942 0.000143 -1.570812 15 1 0 1.249534 1.281871 -1.097403 16 1 0 -0.341746 2.123168 -1.273647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367554 3.7616769 2.3817552 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 228.8775044363 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000110 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602798608 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079160 -0.000032135 -0.000415190 2 6 0.000212482 -0.000143021 -0.000121716 3 6 0.000018973 0.000253234 0.000076216 4 6 -0.000006248 0.000245128 0.000100845 5 6 -0.000064996 -0.000232205 0.000149247 6 6 -0.000381994 -0.000180355 0.000035136 7 1 0.000162211 -0.000004063 -0.000039458 8 1 -0.000142603 0.000006109 0.000156678 9 1 -0.000161878 -0.000029986 0.000194361 10 1 -0.000003343 0.000010788 0.000003995 11 1 -0.000015240 -0.000012790 -0.000001132 12 1 0.000002501 -0.000007088 -0.000018456 13 1 0.000000329 0.000011968 0.000000409 14 1 0.000189441 0.000082932 -0.000148709 15 1 0.000142914 0.000097877 -0.000122134 16 1 -0.000031709 -0.000066391 0.000149909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415190 RMS 0.000139736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239575 RMS 0.000073853 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16628 0.00600 0.01422 0.01500 0.02061 Eigenvalues --- 0.02268 0.04138 0.04639 0.05317 0.05998 Eigenvalues --- 0.06289 0.06467 0.06600 0.06655 0.07243 Eigenvalues --- 0.07649 0.07876 0.08129 0.08287 0.08701 Eigenvalues --- 0.09585 0.09955 0.12685 0.14983 0.14986 Eigenvalues --- 0.15931 0.19265 0.24013 0.36024 0.36030 Eigenvalues --- 0.36030 0.36060 0.36063 0.36063 0.36103 Eigenvalues --- 0.36231 0.36367 0.37070 0.39344 0.39830 Eigenvalues --- 0.41580 0.500801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.64232 -0.51858 -0.18026 -0.18026 0.17143 R13 A10 A16 D35 D17 1 0.17143 -0.10200 -0.10200 -0.10103 0.10103 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.17143 -0.00025 -0.16628 2 R2 -0.57988 -0.51858 0.00000 0.00600 3 R3 0.00415 -0.00196 0.00000 0.01422 4 R4 0.00345 -0.00103 0.00015 0.01500 5 R5 -0.06464 -0.18026 0.00000 0.02061 6 R6 0.00000 0.02130 -0.00001 0.02268 7 R7 0.57910 0.64232 0.00000 0.04138 8 R8 -0.00417 -0.00499 0.00017 0.04639 9 R9 -0.00347 -0.00457 0.00000 0.05317 10 R10 -0.06464 -0.18026 -0.00017 0.05998 11 R11 -0.00347 -0.00457 0.00000 0.06289 12 R12 -0.00417 -0.00499 0.00000 0.06467 13 R13 0.06455 0.17143 -0.00005 0.06600 14 R14 0.00000 0.02130 0.00000 0.06655 15 R15 0.00345 -0.00103 0.00005 0.07243 16 R16 0.00415 -0.00196 0.00013 0.07649 17 A1 0.10850 0.09442 0.00000 0.07876 18 A2 -0.04600 -0.04495 -0.00007 0.08129 19 A3 -0.02057 -0.01376 0.00000 0.08287 20 A4 0.04617 -0.02998 0.00000 0.08701 21 A5 0.00855 0.05915 0.00002 0.09585 22 A6 -0.01832 -0.00390 -0.00002 0.09955 23 A7 -0.00007 -0.04396 0.00026 0.12685 24 A8 -0.00991 0.01932 0.00000 0.14983 25 A9 0.00988 0.02121 -0.00001 0.14986 26 A10 -0.10790 -0.10200 0.00000 0.15931 27 A11 0.04634 0.04569 0.00000 0.19265 28 A12 0.02063 0.01883 0.00035 0.24013 29 A13 -0.04619 -0.02723 0.00000 0.36024 30 A14 -0.00922 -0.02337 0.00000 0.36030 31 A15 0.01842 0.01476 0.00000 0.36030 32 A16 -0.10790 -0.10200 -0.00001 0.36060 33 A17 -0.00922 -0.02337 0.00000 0.36063 34 A18 -0.04619 -0.02723 0.00000 0.36063 35 A19 0.02063 0.01883 0.00000 0.36103 36 A20 0.04634 0.04569 0.00000 0.36231 37 A21 0.01842 0.01476 0.00000 0.36367 38 A22 -0.00007 -0.04396 -0.00014 0.37070 39 A23 0.00988 0.02121 0.00000 0.39344 40 A24 -0.00991 0.01932 0.00013 0.39830 41 A25 0.10850 0.09442 0.00000 0.41580 42 A26 0.00855 0.05915 0.00029 0.50080 43 A27 0.04617 -0.02998 0.000001000.00000 44 A28 -0.02057 -0.01376 0.000001000.00000 45 A29 -0.04600 -0.04495 0.000001000.00000 46 A30 -0.01832 -0.00390 0.000001000.00000 47 D1 0.05403 0.08194 0.000001000.00000 48 D2 0.05232 0.08722 0.000001000.00000 49 D3 0.16570 0.08946 0.000001000.00000 50 D4 0.16399 0.09474 0.000001000.00000 51 D5 -0.01422 -0.04035 0.000001000.00000 52 D6 -0.01593 -0.03507 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00059 -0.01886 0.000001000.00000 55 D9 0.01184 -0.02466 0.000001000.00000 56 D10 -0.01184 0.02466 0.000001000.00000 57 D11 -0.01124 0.00579 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00059 0.01886 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01124 -0.00579 0.000001000.00000 62 D16 0.05521 0.01719 0.000001000.00000 63 D17 0.16653 0.10103 0.000001000.00000 64 D18 -0.01326 -0.06517 0.000001000.00000 65 D19 0.05291 0.01152 0.000001000.00000 66 D20 0.16422 0.09537 0.000001000.00000 67 D21 -0.01556 -0.07084 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00071 -0.00429 0.000001000.00000 70 D24 0.01189 0.00218 0.000001000.00000 71 D25 -0.01189 -0.00218 0.000001000.00000 72 D26 -0.01117 -0.00647 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00071 0.00429 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01117 0.00647 0.000001000.00000 77 D31 -0.05521 -0.01719 0.000001000.00000 78 D32 -0.05291 -0.01152 0.000001000.00000 79 D33 0.01326 0.06517 0.000001000.00000 80 D34 0.01556 0.07084 0.000001000.00000 81 D35 -0.16653 -0.10103 0.000001000.00000 82 D36 -0.16422 -0.09537 0.000001000.00000 83 D37 -0.05403 -0.08194 0.000001000.00000 84 D38 0.01422 0.04035 0.000001000.00000 85 D39 -0.16570 -0.08946 0.000001000.00000 86 D40 -0.05232 -0.08722 0.000001000.00000 87 D41 0.01593 0.03507 0.000001000.00000 88 D42 -0.16399 -0.09474 0.000001000.00000 RFO step: Lambda0=3.874851728D-07 Lambda=-4.15926651D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073281 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 2.63D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 0.00003 0.00000 0.00009 0.00009 2.61034 R2 4.04159 0.00024 0.00000 0.00389 0.00389 4.04547 R3 2.02949 0.00001 0.00000 -0.00006 -0.00006 2.02943 R4 2.03002 0.00000 0.00000 -0.00004 -0.00004 2.02998 R5 2.61086 0.00023 0.00000 0.00008 0.00008 2.61094 R6 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R7 4.03771 -0.00002 0.00000 0.00420 0.00420 4.04191 R8 2.02950 0.00001 0.00000 -0.00005 -0.00005 2.02946 R9 2.03012 -0.00001 0.00000 -0.00004 -0.00004 2.03007 R10 2.61086 0.00023 0.00000 0.00008 0.00008 2.61094 R11 2.03012 -0.00001 0.00000 -0.00004 -0.00004 2.03007 R12 2.02950 0.00001 0.00000 -0.00005 -0.00005 2.02946 R13 2.61025 0.00003 0.00000 0.00009 0.00009 2.61034 R14 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R15 2.03002 0.00000 0.00000 -0.00004 -0.00004 2.02998 R16 2.02949 0.00001 0.00000 -0.00006 -0.00006 2.02943 A1 1.80500 -0.00006 0.00000 -0.00076 -0.00076 1.80424 A2 2.08735 0.00003 0.00000 0.00065 0.00065 2.08801 A3 2.07497 0.00000 0.00000 0.00011 0.00011 2.07508 A4 1.76218 0.00010 0.00000 0.00025 0.00025 1.76244 A5 1.59691 -0.00010 0.00000 -0.00166 -0.00166 1.59524 A6 2.00163 0.00000 0.00000 0.00031 0.00031 2.00194 A7 2.12289 0.00019 0.00000 0.00030 0.00030 2.12319 A8 2.05046 -0.00009 0.00000 0.00015 0.00015 2.05061 A9 2.05077 -0.00011 0.00000 -0.00009 -0.00009 2.05068 A10 1.80571 -0.00002 0.00000 -0.00082 -0.00082 1.80489 A11 2.08769 0.00001 0.00000 0.00035 0.00035 2.08803 A12 2.07380 0.00000 0.00000 0.00051 0.00051 2.07431 A13 1.76520 0.00000 0.00000 -0.00120 -0.00120 1.76401 A14 1.59574 0.00001 0.00000 -0.00049 -0.00049 1.59526 A15 2.00105 0.00000 0.00000 0.00045 0.00045 2.00151 A16 1.80571 -0.00002 0.00000 -0.00082 -0.00082 1.80489 A17 1.59574 0.00001 0.00000 -0.00049 -0.00049 1.59526 A18 1.76520 0.00000 0.00000 -0.00120 -0.00120 1.76401 A19 2.07380 0.00000 0.00000 0.00051 0.00051 2.07431 A20 2.08769 0.00001 0.00000 0.00035 0.00035 2.08803 A21 2.00105 0.00000 0.00000 0.00045 0.00045 2.00151 A22 2.12289 0.00019 0.00000 0.00030 0.00030 2.12319 A23 2.05077 -0.00011 0.00000 -0.00009 -0.00009 2.05068 A24 2.05046 -0.00009 0.00000 0.00015 0.00015 2.05061 A25 1.80500 -0.00006 0.00000 -0.00076 -0.00076 1.80424 A26 1.59691 -0.00010 0.00000 -0.00166 -0.00166 1.59524 A27 1.76218 0.00010 0.00000 0.00025 0.00025 1.76244 A28 2.07497 0.00000 0.00000 0.00011 0.00011 2.07508 A29 2.08735 0.00003 0.00000 0.00065 0.00065 2.08801 A30 2.00163 0.00000 0.00000 0.00031 0.00031 2.00194 D1 1.12850 -0.00003 0.00000 0.00151 0.00151 1.13001 D2 -1.64150 0.00002 0.00000 0.00043 0.00043 -1.64106 D3 3.06801 0.00007 0.00000 0.00160 0.00160 3.06961 D4 0.29802 0.00012 0.00000 0.00053 0.00053 0.29854 D5 -0.60531 0.00012 0.00000 0.00390 0.00390 -0.60140 D6 2.90788 0.00017 0.00000 0.00283 0.00283 2.91071 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09791 0.00004 0.00000 0.00050 0.00049 -2.09742 D9 2.16932 0.00005 0.00000 0.00053 0.00052 2.16984 D10 -2.16932 -0.00005 0.00000 -0.00053 -0.00052 -2.16984 D11 2.01595 -0.00001 0.00000 -0.00003 -0.00003 2.01592 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09791 -0.00004 0.00000 -0.00050 -0.00049 2.09742 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01595 0.00001 0.00000 0.00003 0.00003 -2.01592 D16 -1.12886 0.00001 0.00000 -0.00148 -0.00148 -1.13033 D17 -3.07279 0.00003 0.00000 0.00043 0.00043 -3.07236 D18 0.60360 0.00001 0.00000 -0.00238 -0.00238 0.60122 D19 1.64107 -0.00004 0.00000 -0.00035 -0.00035 1.64072 D20 -0.30286 -0.00002 0.00000 0.00155 0.00155 -0.30131 D21 -2.90965 -0.00004 0.00000 -0.00125 -0.00125 -2.91091 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09647 -0.00001 0.00000 0.00025 0.00025 2.09672 D24 -2.17125 0.00000 0.00000 0.00046 0.00046 -2.17079 D25 2.17125 0.00000 0.00000 -0.00046 -0.00046 2.17079 D26 -2.01546 0.00000 0.00000 -0.00021 -0.00021 -2.01567 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09647 0.00001 0.00000 -0.00025 -0.00025 -2.09672 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01546 0.00000 0.00000 0.00021 0.00021 2.01567 D31 1.12886 -0.00001 0.00000 0.00148 0.00148 1.13033 D32 -1.64107 0.00004 0.00000 0.00035 0.00035 -1.64072 D33 -0.60360 -0.00001 0.00000 0.00238 0.00238 -0.60122 D34 2.90965 0.00004 0.00000 0.00125 0.00125 2.91091 D35 3.07279 -0.00003 0.00000 -0.00043 -0.00043 3.07236 D36 0.30286 0.00002 0.00000 -0.00155 -0.00155 0.30131 D37 -1.12850 0.00003 0.00000 -0.00151 -0.00151 -1.13001 D38 0.60531 -0.00012 0.00000 -0.00390 -0.00390 0.60140 D39 -3.06801 -0.00007 0.00000 -0.00160 -0.00160 -3.06961 D40 1.64150 -0.00002 0.00000 -0.00043 -0.00043 1.64106 D41 -2.90788 -0.00017 0.00000 -0.00283 -0.00283 -2.91071 D42 -0.29802 -0.00012 0.00000 -0.00053 -0.00053 -0.29854 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.002385 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-1.885600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494436 -1.297552 -1.246464 2 6 0 -1.798414 0.002984 -1.599001 3 6 0 -1.705468 1.040717 -0.691572 4 6 0 -3.196825 0.561379 0.764767 5 6 0 -3.736695 -0.620000 0.293769 6 6 0 -2.987107 -1.777311 0.211160 7 1 0 -1.641331 -2.088680 -1.957699 8 1 0 -0.707375 -1.472459 -0.536612 9 1 0 -2.427868 0.150316 -2.459710 10 1 0 -2.010535 2.028719 -0.981638 11 1 0 -0.931362 1.010704 0.052679 12 1 0 -2.459360 0.519590 1.544800 13 1 0 -3.789453 1.456957 0.755511 14 1 0 -4.617402 -0.553422 -0.321587 15 1 0 -2.236664 -1.963988 0.956770 16 1 0 -3.419251 -2.660122 -0.221525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381332 0.000000 3 C 2.412455 1.381650 0.000000 4 C 3.224718 2.802635 2.138886 0.000000 5 C 2.803413 2.779860 2.802635 1.381650 0.000000 6 C 2.140772 2.803413 3.224718 2.412455 1.381332 7 H 1.073927 2.128003 3.376435 4.105387 3.408326 8 H 1.074219 2.120370 2.708552 3.468061 3.254689 9 H 2.107032 1.076448 2.107365 3.340288 3.144530 10 H 3.376472 2.128318 1.073942 2.571050 3.409106 11 H 2.707927 2.120219 1.074268 2.416875 3.253800 12 H 3.467597 3.253800 2.416875 1.074268 2.120219 13 H 4.106376 3.409106 2.571050 1.073942 2.128318 14 H 3.340964 3.144530 3.340288 2.107365 1.076448 15 H 2.418528 3.254689 3.468061 2.708552 2.120370 16 H 2.571383 3.408326 4.105387 3.376435 2.128003 6 7 8 9 10 6 C 0.000000 7 H 2.571383 0.000000 8 H 2.418528 1.808727 0.000000 9 H 3.340964 2.425647 3.048246 0.000000 10 H 4.106376 4.247585 3.762249 2.426368 0.000000 11 H 3.467597 3.761895 2.561939 3.048262 1.808530 12 H 2.707927 4.442943 3.371940 4.021623 2.976878 13 H 3.376472 4.954541 4.444127 3.728119 2.551303 14 H 2.107032 3.727047 4.022335 3.140203 3.728119 15 H 1.074219 2.977263 2.193288 4.022335 4.444127 16 H 1.073927 2.549872 2.977263 3.727047 4.954541 11 12 13 14 15 11 H 0.000000 12 H 2.191437 0.000000 13 H 2.976878 1.808530 0.000000 14 H 4.021623 3.048262 2.426368 0.000000 15 H 3.371940 2.561939 3.762249 3.048246 0.000000 16 H 4.442943 3.761895 4.247585 2.425647 1.808727 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 0.178446 1.206187 1.070386 2 6 0 -0.414110 0.000016 1.389930 3 6 0 0.178446 -1.206268 1.069443 4 6 0 0.178446 -1.206268 -1.069443 5 6 0 -0.414110 0.000016 -1.389930 6 6 0 0.178446 1.206187 -1.070386 7 1 0 -0.340919 2.123649 1.274936 8 1 0 1.249716 1.281280 1.096644 9 1 0 -1.475372 0.000054 1.570102 10 1 0 -0.339932 -2.123936 1.275652 11 1 0 1.249813 -1.280658 1.095718 12 1 0 1.249813 -1.280658 -1.095718 13 1 0 -0.339932 -2.123936 -1.275652 14 1 0 -1.475372 0.000054 -1.570102 15 1 0 1.249716 1.281280 -1.096644 16 1 0 -0.340919 2.123649 -1.274936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355164 3.7582646 2.3802823 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 228.8295352283 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800999 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000069718 0.000108511 -0.000279537 2 6 0.000326486 -0.000148720 -0.000041172 3 6 -0.000202854 0.000070979 0.000124595 4 6 0.000090510 0.000165269 -0.000161882 5 6 0.000016416 -0.000248380 0.000261618 6 6 -0.000301263 0.000034090 -0.000053429 7 1 0.000116730 0.000007143 -0.000042553 8 1 -0.000065529 0.000020689 0.000067844 9 1 -0.000112948 -0.000044335 0.000188244 10 1 0.000047451 0.000010875 -0.000029465 11 1 0.000002959 -0.000011458 -0.000029532 12 1 -0.000024378 -0.000020244 -0.000002837 13 1 -0.000030063 -0.000014039 0.000046229 14 1 0.000189470 0.000052865 -0.000107074 15 1 0.000056140 0.000059795 -0.000050968 16 1 -0.000039408 -0.000043041 0.000109919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326486 RMS 0.000123510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168986 RMS 0.000057526 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16421 0.00600 0.01424 0.01609 0.02060 Eigenvalues --- 0.02532 0.03423 0.04133 0.05314 0.05610 Eigenvalues --- 0.06293 0.06464 0.06564 0.06648 0.07253 Eigenvalues --- 0.07654 0.07876 0.08150 0.08287 0.08702 Eigenvalues --- 0.09573 0.09972 0.12858 0.14989 0.14995 Eigenvalues --- 0.15918 0.19259 0.23984 0.36023 0.36030 Eigenvalues --- 0.36030 0.36060 0.36063 0.36063 0.36105 Eigenvalues --- 0.36230 0.36367 0.37064 0.39346 0.39810 Eigenvalues --- 0.41580 0.506021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61096 -0.55643 -0.17902 -0.17902 0.17451 R13 A1 A25 A10 A16 1 0.17451 0.10233 0.10233 -0.09526 -0.09526 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.17451 -0.00030 -0.16421 2 R2 -0.57976 -0.55643 0.00000 0.00600 3 R3 0.00415 -0.00086 0.00000 0.01424 4 R4 0.00345 -0.00025 0.00007 0.01609 5 R5 -0.06464 -0.17902 0.00000 0.02060 6 R6 0.00000 0.02063 -0.00005 0.02532 7 R7 0.57919 0.61096 0.00015 0.03423 8 R8 -0.00417 -0.00415 0.00000 0.04133 9 R9 -0.00346 -0.00399 0.00000 0.05314 10 R10 -0.06464 -0.17902 -0.00009 0.05610 11 R11 -0.00346 -0.00399 0.00000 0.06293 12 R12 -0.00417 -0.00415 0.00000 0.06464 13 R13 0.06457 0.17451 -0.00003 0.06564 14 R14 0.00000 0.02063 0.00000 0.06648 15 R15 0.00345 -0.00025 0.00001 0.07253 16 R16 0.00415 -0.00086 0.00002 0.07654 17 A1 0.10841 0.10233 0.00000 0.07876 18 A2 -0.04592 -0.05569 0.00000 0.08150 19 A3 -0.02036 -0.01126 0.00000 0.08287 20 A4 0.04611 -0.03853 0.00000 0.08702 21 A5 0.00863 0.08460 0.00000 0.09573 22 A6 -0.01820 -0.00725 -0.00004 0.09972 23 A7 -0.00005 -0.04214 0.00015 0.12858 24 A8 -0.00993 0.01399 0.00000 0.14989 25 A9 0.00990 0.01955 -0.00001 0.14995 26 A10 -0.10798 -0.09526 0.00000 0.15918 27 A11 0.04613 0.04233 0.00000 0.19259 28 A12 0.02049 0.01209 0.00030 0.23984 29 A13 -0.04615 -0.00781 -0.00001 0.36023 30 A14 -0.00911 -0.02030 0.00000 0.36030 31 A15 0.01830 0.00924 0.00000 0.36030 32 A16 -0.10798 -0.09526 0.00000 0.36060 33 A17 -0.00911 -0.02030 0.00000 0.36063 34 A18 -0.04615 -0.00781 0.00000 0.36063 35 A19 0.02049 0.01209 0.00001 0.36105 36 A20 0.04613 0.04233 -0.00002 0.36230 37 A21 0.01830 0.00924 0.00000 0.36367 38 A22 -0.00005 -0.04214 -0.00017 0.37064 39 A23 0.00990 0.01955 0.00000 0.39346 40 A24 -0.00993 0.01399 0.00010 0.39810 41 A25 0.10841 0.10233 0.00000 0.41580 42 A26 0.00863 0.08460 -0.00007 0.50602 43 A27 0.04611 -0.03853 0.000001000.00000 44 A28 -0.02036 -0.01126 0.000001000.00000 45 A29 -0.04592 -0.05569 0.000001000.00000 46 A30 -0.01820 -0.00725 0.000001000.00000 47 D1 0.05420 0.06582 0.000001000.00000 48 D2 0.05241 0.08727 0.000001000.00000 49 D3 0.16587 0.06324 0.000001000.00000 50 D4 0.16408 0.08468 0.000001000.00000 51 D5 -0.01412 -0.09220 0.000001000.00000 52 D6 -0.01591 -0.07075 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00065 -0.02979 0.000001000.00000 55 D9 0.01185 -0.03692 0.000001000.00000 56 D10 -0.01185 0.03692 0.000001000.00000 57 D11 -0.01119 0.00713 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00065 0.02979 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01119 -0.00713 0.000001000.00000 62 D16 0.05507 0.03394 0.000001000.00000 63 D17 0.16648 0.09045 0.000001000.00000 64 D18 -0.01342 -0.04304 0.000001000.00000 65 D19 0.05285 0.01137 0.000001000.00000 66 D20 0.16426 0.06788 0.000001000.00000 67 D21 -0.01564 -0.06561 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00069 -0.00918 0.000001000.00000 70 D24 0.01183 -0.00528 0.000001000.00000 71 D25 -0.01183 0.00528 0.000001000.00000 72 D26 -0.01114 -0.00390 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00069 0.00918 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01114 0.00390 0.000001000.00000 77 D31 -0.05507 -0.03394 0.000001000.00000 78 D32 -0.05285 -0.01137 0.000001000.00000 79 D33 0.01342 0.04304 0.000001000.00000 80 D34 0.01564 0.06561 0.000001000.00000 81 D35 -0.16648 -0.09045 0.000001000.00000 82 D36 -0.16426 -0.06788 0.000001000.00000 83 D37 -0.05420 -0.06582 0.000001000.00000 84 D38 0.01412 0.09220 0.000001000.00000 85 D39 -0.16587 -0.06324 0.000001000.00000 86 D40 -0.05241 -0.08727 0.000001000.00000 87 D41 0.01591 0.07075 0.000001000.00000 88 D42 -0.16408 -0.08468 0.000001000.00000 RFO step: Lambda0=5.353848817D-07 Lambda=-1.92541138D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058834 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00016 0.00000 0.00000 0.00000 2.61034 R2 4.04547 0.00017 0.00000 -0.00012 -0.00012 4.04535 R3 2.02943 0.00001 0.00000 0.00000 0.00000 2.02942 R4 2.02998 -0.00001 0.00000 -0.00002 -0.00002 2.02996 R5 2.61094 0.00006 0.00000 -0.00029 -0.00029 2.61065 R6 2.03419 -0.00009 0.00000 -0.00010 -0.00010 2.03409 R7 4.04191 -0.00011 0.00000 0.00178 0.00178 4.04369 R8 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R9 2.03007 -0.00002 0.00000 -0.00007 -0.00007 2.03000 R10 2.61094 0.00006 0.00000 -0.00029 -0.00029 2.61065 R11 2.03007 -0.00002 0.00000 -0.00007 -0.00007 2.03000 R12 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R13 2.61034 -0.00016 0.00000 0.00000 0.00000 2.61034 R14 2.03419 -0.00009 0.00000 -0.00010 -0.00010 2.03409 R15 2.02998 -0.00001 0.00000 -0.00002 -0.00002 2.02996 R16 2.02943 0.00001 0.00000 0.00000 0.00000 2.02942 A1 1.80424 -0.00004 0.00000 -0.00012 -0.00012 1.80412 A2 2.08801 0.00001 0.00000 0.00024 0.00024 2.08824 A3 2.07508 -0.00001 0.00000 -0.00034 -0.00034 2.07475 A4 1.76244 0.00008 0.00000 0.00062 0.00062 1.76306 A5 1.59524 -0.00004 0.00000 -0.00032 -0.00032 1.59492 A6 2.00194 0.00000 0.00000 -0.00002 -0.00002 2.00192 A7 2.12319 0.00016 0.00000 0.00028 0.00028 2.12347 A8 2.05061 -0.00008 0.00000 -0.00024 -0.00024 2.05036 A9 2.05068 -0.00009 0.00000 -0.00035 -0.00035 2.05034 A10 1.80489 -0.00001 0.00000 -0.00047 -0.00047 1.80442 A11 2.08803 -0.00001 0.00000 0.00018 0.00018 2.08821 A12 2.07431 -0.00002 0.00000 0.00016 0.00016 2.07446 A13 1.76401 0.00003 0.00000 -0.00053 -0.00053 1.76348 A14 1.59526 0.00002 0.00000 -0.00012 -0.00012 1.59513 A15 2.00151 0.00000 0.00000 0.00025 0.00025 2.00176 A16 1.80489 -0.00001 0.00000 -0.00047 -0.00047 1.80442 A17 1.59526 0.00002 0.00000 -0.00012 -0.00012 1.59513 A18 1.76401 0.00003 0.00000 -0.00053 -0.00053 1.76348 A19 2.07431 -0.00002 0.00000 0.00016 0.00016 2.07446 A20 2.08803 -0.00001 0.00000 0.00018 0.00018 2.08821 A21 2.00151 0.00000 0.00000 0.00025 0.00025 2.00176 A22 2.12319 0.00016 0.00000 0.00028 0.00028 2.12347 A23 2.05068 -0.00009 0.00000 -0.00035 -0.00035 2.05034 A24 2.05061 -0.00008 0.00000 -0.00024 -0.00024 2.05036 A25 1.80424 -0.00004 0.00000 -0.00012 -0.00012 1.80412 A26 1.59524 -0.00004 0.00000 -0.00032 -0.00032 1.59492 A27 1.76244 0.00008 0.00000 0.00062 0.00062 1.76306 A28 2.07508 -0.00001 0.00000 -0.00034 -0.00034 2.07475 A29 2.08801 0.00001 0.00000 0.00024 0.00024 2.08824 A30 2.00194 0.00000 0.00000 -0.00002 -0.00002 2.00192 D1 1.13001 -0.00004 0.00000 0.00055 0.00055 1.13055 D2 -1.64106 0.00002 0.00000 0.00155 0.00155 -1.63951 D3 3.06961 0.00004 0.00000 0.00135 0.00135 3.07097 D4 0.29854 0.00010 0.00000 0.00236 0.00236 0.30090 D5 -0.60140 0.00003 0.00000 0.00111 0.00111 -0.60029 D6 2.91071 0.00010 0.00000 0.00212 0.00212 2.91283 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09742 0.00003 0.00000 0.00046 0.00046 -2.09696 D9 2.16984 0.00003 0.00000 0.00048 0.00048 2.17032 D10 -2.16984 -0.00003 0.00000 -0.00048 -0.00048 -2.17032 D11 2.01592 0.00000 0.00000 -0.00001 -0.00001 2.01591 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09742 -0.00003 0.00000 -0.00046 -0.00046 2.09696 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01592 0.00000 0.00000 0.00001 0.00001 -2.01591 D16 -1.13033 0.00002 0.00000 -0.00037 -0.00037 -1.13071 D17 -3.07236 -0.00001 0.00000 0.00053 0.00053 -3.07183 D18 0.60122 0.00004 0.00000 -0.00075 -0.00075 0.60048 D19 1.64072 -0.00004 0.00000 -0.00136 -0.00136 1.63936 D20 -0.30131 -0.00007 0.00000 -0.00046 -0.00046 -0.30176 D21 -2.91091 -0.00002 0.00000 -0.00173 -0.00173 -2.91264 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09672 -0.00001 0.00000 0.00005 0.00005 2.09677 D24 -2.17079 0.00000 0.00000 0.00022 0.00022 -2.17058 D25 2.17079 0.00000 0.00000 -0.00022 -0.00022 2.17058 D26 -2.01567 -0.00001 0.00000 -0.00017 -0.00017 -2.01584 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09672 0.00001 0.00000 -0.00005 -0.00005 -2.09677 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01567 0.00001 0.00000 0.00017 0.00017 2.01584 D31 1.13033 -0.00002 0.00000 0.00037 0.00037 1.13071 D32 -1.64072 0.00004 0.00000 0.00136 0.00136 -1.63936 D33 -0.60122 -0.00004 0.00000 0.00075 0.00075 -0.60048 D34 2.91091 0.00002 0.00000 0.00173 0.00173 2.91264 D35 3.07236 0.00001 0.00000 -0.00053 -0.00053 3.07183 D36 0.30131 0.00007 0.00000 0.00046 0.00046 0.30176 D37 -1.13001 0.00004 0.00000 -0.00055 -0.00055 -1.13055 D38 0.60140 -0.00003 0.00000 -0.00111 -0.00111 0.60029 D39 -3.06961 -0.00004 0.00000 -0.00135 -0.00135 -3.07097 D40 1.64106 -0.00002 0.00000 -0.00155 -0.00155 1.63951 D41 -2.91071 -0.00010 0.00000 -0.00212 -0.00212 -2.91283 D42 -0.29854 -0.00010 0.00000 -0.00236 -0.00236 -0.30090 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002597 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-6.949978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494544 -1.297646 -1.246558 2 6 0 -1.798545 0.002949 -1.598861 3 6 0 -1.705047 1.040766 -0.691816 4 6 0 -3.197061 0.561218 0.765164 5 6 0 -3.736556 -0.619947 0.293645 6 6 0 -2.987170 -1.777391 0.211021 7 1 0 -1.640703 -2.088730 -1.957991 8 1 0 -0.707739 -1.472287 -0.536372 9 1 0 -2.429243 0.150114 -2.458621 10 1 0 -2.010618 2.028682 -0.981606 11 1 0 -0.931052 1.010674 0.052493 12 1 0 -2.459519 0.519410 1.545071 13 1 0 -3.789414 1.456959 0.755423 14 1 0 -4.616342 -0.552842 -0.322875 15 1 0 -2.236500 -1.963646 0.956494 16 1 0 -3.419495 -2.660452 -0.220965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381333 0.000000 3 C 2.412513 1.381498 0.000000 4 C 3.225052 2.802879 2.139828 0.000000 5 C 2.803233 2.779473 2.802879 1.381498 0.000000 6 C 2.140706 2.803233 3.225052 2.412513 1.381333 7 H 1.073925 2.128147 3.376549 4.106099 3.408781 8 H 1.074209 2.120157 2.708177 3.467833 3.254096 9 H 2.106838 1.076394 2.106969 3.339363 3.142774 10 H 3.376535 2.128279 1.073932 2.571440 3.408865 11 H 2.708025 2.120147 1.074230 2.417582 3.253910 12 H 3.467861 3.253910 2.417582 1.074230 2.120147 13 H 4.106362 3.408865 2.571440 1.073932 2.128279 14 H 3.339693 3.142774 3.339363 2.106969 1.076394 15 H 2.418159 3.254096 3.467833 2.708177 2.120157 16 H 2.571871 3.408781 4.106099 3.376549 2.128147 6 7 8 9 10 6 C 0.000000 7 H 2.571871 0.000000 8 H 2.418159 1.808708 0.000000 9 H 3.339693 2.425870 3.048082 0.000000 10 H 4.106362 4.247735 3.761983 2.426075 0.000000 11 H 3.467861 3.761909 2.561587 3.048087 1.808636 12 H 2.708025 4.443455 3.371646 4.020802 2.977165 13 H 3.376535 4.954946 4.443641 3.726660 2.551128 14 H 2.106838 3.726524 4.020963 3.136712 3.726660 15 H 1.074209 2.977388 2.192531 4.020963 4.443641 16 H 1.073925 2.551123 2.977388 3.726524 4.954946 11 12 13 14 15 11 H 0.000000 12 H 2.192108 0.000000 13 H 2.977165 1.808636 0.000000 14 H 4.020802 3.048087 2.426075 0.000000 15 H 3.371646 2.561587 3.761983 3.048082 0.000000 16 H 4.443455 3.761909 4.247735 2.425870 1.808708 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 0.178442 1.206241 1.070353 2 6 0 -0.414102 0.000020 1.389736 3 6 0 0.178442 -1.206272 1.069914 4 6 0 0.178442 -1.206272 -1.069914 5 6 0 -0.414102 0.000020 -1.389736 6 6 0 0.178442 1.206241 -1.070353 7 1 0 -0.340443 2.123826 1.275562 8 1 0 1.249743 1.280864 1.096265 9 1 0 -1.475572 0.000008 1.568356 10 1 0 -0.340192 -2.123909 1.275564 11 1 0 1.249770 -1.280724 1.096054 12 1 0 1.249770 -1.280724 -1.096054 13 1 0 -0.340192 -2.123909 -1.275564 14 1 0 -1.475572 0.000008 -1.568356 15 1 0 1.249743 1.280864 -1.096265 16 1 0 -0.340443 2.123826 -1.275562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353760 3.7582177 2.3802380 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 228.8312979402 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 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) = -231.602801968 A.U. after 9 cycles NFock= 9 Conv=0.96D-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 -0.000076855 0.000021911 -0.000114764 2 6 0.000219402 -0.000045593 -0.000050903 3 6 -0.000172769 0.000038690 0.000084796 4 6 0.000063644 0.000114676 -0.000146067 5 6 -0.000028016 -0.000125115 0.000190705 6 6 -0.000117943 0.000008705 -0.000074641 7 1 0.000065846 0.000011035 -0.000028012 8 1 -0.000006714 0.000004734 0.000024467 9 1 -0.000065458 -0.000026915 0.000090707 10 1 0.000055330 0.000007673 -0.000031582 11 1 0.000016739 -0.000000119 -0.000009394 12 1 -0.000008419 -0.000008205 0.000015174 13 1 -0.000030854 -0.000020028 0.000052579 14 1 0.000092727 0.000023928 -0.000063765 15 1 0.000021566 0.000013824 -0.000003149 16 1 -0.000028225 -0.000019200 0.000063850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219402 RMS 0.000074870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092937 RMS 0.000031257 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15941 0.00600 0.01425 0.01612 0.02061 Eigenvalues --- 0.02146 0.03017 0.04131 0.05313 0.05624 Eigenvalues --- 0.06294 0.06464 0.06537 0.06647 0.07307 Eigenvalues --- 0.07659 0.07875 0.08154 0.08286 0.08702 Eigenvalues --- 0.09582 0.09982 0.12797 0.14985 0.14993 Eigenvalues --- 0.15914 0.19259 0.23713 0.36023 0.36030 Eigenvalues --- 0.36030 0.36060 0.36063 0.36063 0.36107 Eigenvalues --- 0.36235 0.36367 0.37032 0.39346 0.39780 Eigenvalues --- 0.41581 0.512121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61326 -0.54994 -0.17905 -0.17905 0.17506 R13 D5 D38 D6 D41 1 0.17506 -0.11416 0.11416 -0.10821 0.10821 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.17506 -0.00015 -0.15941 2 R2 -0.57958 -0.54994 0.00000 0.00600 3 R3 0.00416 -0.00059 0.00000 0.01425 4 R4 0.00345 0.00033 -0.00007 0.01612 5 R5 -0.06462 -0.17905 0.00000 0.02061 6 R6 0.00000 0.02025 -0.00006 0.02146 7 R7 0.57935 0.61326 0.00004 0.03017 8 R8 -0.00416 -0.00396 0.00000 0.04131 9 R9 -0.00346 -0.00354 0.00000 0.05313 10 R10 -0.06462 -0.17905 -0.00004 0.05624 11 R11 -0.00346 -0.00354 0.00000 0.06294 12 R12 -0.00416 -0.00396 0.00000 0.06464 13 R13 0.06459 0.17506 -0.00001 0.06537 14 R14 0.00000 0.02025 0.00000 0.06647 15 R15 0.00345 0.00033 -0.00001 0.07307 16 R16 0.00416 -0.00059 0.00001 0.07659 17 A1 0.10828 0.10481 0.00000 0.07875 18 A2 -0.04597 -0.06306 0.00000 0.08154 19 A3 -0.02035 -0.00400 0.00000 0.08286 20 A4 0.04610 -0.04911 0.00000 0.08702 21 A5 0.00879 0.09171 -0.00001 0.09582 22 A6 -0.01821 -0.00608 -0.00002 0.09982 23 A7 -0.00002 -0.03595 0.00013 0.12797 24 A8 -0.00991 0.01171 0.00000 0.14985 25 A9 0.00990 0.02069 0.00000 0.14993 26 A10 -0.10811 -0.09194 0.00000 0.15914 27 A11 0.04604 0.04143 0.00000 0.19259 28 A12 0.02041 0.01056 0.00017 0.23713 29 A13 -0.04613 0.00836 0.00000 0.36023 30 A14 -0.00897 -0.03142 0.00000 0.36030 31 A15 0.01825 0.00684 0.00000 0.36030 32 A16 -0.10811 -0.09194 0.00000 0.36060 33 A17 -0.00897 -0.03142 0.00000 0.36063 34 A18 -0.04613 0.00836 0.00000 0.36063 35 A19 0.02041 0.01056 0.00000 0.36107 36 A20 0.04604 0.04143 0.00002 0.36235 37 A21 0.01825 0.00684 0.00000 0.36367 38 A22 -0.00002 -0.03595 -0.00007 0.37032 39 A23 0.00990 0.02069 0.00000 0.39346 40 A24 -0.00991 0.01171 0.00004 0.39780 41 A25 0.10828 0.10481 0.00000 0.41581 42 A26 0.00879 0.09171 0.00001 0.51212 43 A27 0.04610 -0.04911 0.000001000.00000 44 A28 -0.02035 -0.00400 0.000001000.00000 45 A29 -0.04597 -0.06306 0.000001000.00000 46 A30 -0.01821 -0.00608 0.000001000.00000 47 D1 0.05446 0.05610 0.000001000.00000 48 D2 0.05254 0.06205 0.000001000.00000 49 D3 0.16607 0.03861 0.000001000.00000 50 D4 0.16415 0.04456 0.000001000.00000 51 D5 -0.01391 -0.11416 0.000001000.00000 52 D6 -0.01583 -0.10821 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00068 -0.03972 0.000001000.00000 55 D9 0.01185 -0.04844 0.000001000.00000 56 D10 -0.01185 0.04844 0.000001000.00000 57 D11 -0.01117 0.00873 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00068 0.03972 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01117 -0.00873 0.000001000.00000 62 D16 0.05480 0.04324 0.000001000.00000 63 D17 0.16631 0.07772 0.000001000.00000 64 D18 -0.01363 -0.04549 0.000001000.00000 65 D19 0.05271 0.03547 0.000001000.00000 66 D20 0.16422 0.06995 0.000001000.00000 67 D21 -0.01572 -0.05326 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00068 -0.01339 0.000001000.00000 70 D24 0.01183 -0.01252 0.000001000.00000 71 D25 -0.01183 0.01252 0.000001000.00000 72 D26 -0.01114 -0.00087 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00068 0.01339 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01114 0.00087 0.000001000.00000 77 D31 -0.05480 -0.04324 0.000001000.00000 78 D32 -0.05271 -0.03547 0.000001000.00000 79 D33 0.01363 0.04549 0.000001000.00000 80 D34 0.01572 0.05326 0.000001000.00000 81 D35 -0.16631 -0.07772 0.000001000.00000 82 D36 -0.16422 -0.06995 0.000001000.00000 83 D37 -0.05446 -0.05610 0.000001000.00000 84 D38 0.01391 0.11416 0.000001000.00000 85 D39 -0.16607 -0.03861 0.000001000.00000 86 D40 -0.05254 -0.06205 0.000001000.00000 87 D41 0.01583 0.10821 0.000001000.00000 88 D42 -0.16415 -0.04456 0.000001000.00000 RFO step: Lambda0=1.395437298D-07 Lambda=-8.41373440D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042101 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 5.74D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00005 0.00000 0.00017 0.00017 2.61051 R2 4.04535 0.00009 0.00000 -0.00074 -0.00074 4.04461 R3 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R4 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R5 2.61065 0.00005 0.00000 -0.00009 -0.00009 2.61056 R6 2.03409 -0.00004 0.00000 -0.00002 -0.00002 2.03407 R7 4.04369 -0.00004 0.00000 0.00067 0.00067 4.04435 R8 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02942 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R10 2.61065 0.00005 0.00000 -0.00009 -0.00009 2.61056 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R12 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02942 R13 2.61034 -0.00005 0.00000 0.00017 0.00017 2.61051 R14 2.03409 -0.00004 0.00000 -0.00002 -0.00002 2.03407 R15 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R16 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 A1 1.80412 -0.00002 0.00000 0.00012 0.00012 1.80424 A2 2.08824 0.00000 0.00000 0.00004 0.00004 2.08828 A3 2.07475 -0.00001 0.00000 -0.00033 -0.00033 2.07441 A4 1.76306 0.00005 0.00000 0.00074 0.00074 1.76380 A5 1.59492 -0.00001 0.00000 0.00007 0.00007 1.59499 A6 2.00192 0.00000 0.00000 -0.00019 -0.00019 2.00173 A7 2.12347 0.00009 0.00000 0.00023 0.00023 2.12370 A8 2.05036 -0.00005 0.00000 -0.00032 -0.00032 2.05004 A9 2.05034 -0.00005 0.00000 -0.00034 -0.00034 2.05000 A10 1.80442 0.00000 0.00000 -0.00013 -0.00013 1.80429 A11 2.08821 -0.00001 0.00000 -0.00003 -0.00003 2.08817 A12 2.07446 -0.00001 0.00000 0.00011 0.00011 2.07457 A13 1.76348 0.00004 0.00000 0.00000 0.00000 1.76348 A14 1.59513 0.00001 0.00000 -0.00007 -0.00007 1.59506 A15 2.00176 0.00000 0.00000 0.00003 0.00003 2.00179 A16 1.80442 0.00000 0.00000 -0.00013 -0.00013 1.80429 A17 1.59513 0.00001 0.00000 -0.00007 -0.00007 1.59506 A18 1.76348 0.00004 0.00000 0.00000 0.00000 1.76348 A19 2.07446 -0.00001 0.00000 0.00011 0.00011 2.07457 A20 2.08821 -0.00001 0.00000 -0.00003 -0.00003 2.08817 A21 2.00176 0.00000 0.00000 0.00003 0.00003 2.00179 A22 2.12347 0.00009 0.00000 0.00023 0.00023 2.12370 A23 2.05034 -0.00005 0.00000 -0.00034 -0.00034 2.05000 A24 2.05036 -0.00005 0.00000 -0.00032 -0.00032 2.05004 A25 1.80412 -0.00002 0.00000 0.00012 0.00012 1.80424 A26 1.59492 -0.00001 0.00000 0.00007 0.00007 1.59499 A27 1.76306 0.00005 0.00000 0.00074 0.00074 1.76380 A28 2.07475 -0.00001 0.00000 -0.00033 -0.00033 2.07441 A29 2.08824 0.00000 0.00000 0.00004 0.00004 2.08828 A30 2.00192 0.00000 0.00000 -0.00019 -0.00019 2.00173 D1 1.13055 -0.00003 0.00000 -0.00005 -0.00005 1.13051 D2 -1.63951 0.00001 0.00000 0.00133 0.00133 -1.63818 D3 3.07097 0.00002 0.00000 0.00097 0.00097 3.07194 D4 0.30090 0.00006 0.00000 0.00235 0.00235 0.30325 D5 -0.60029 -0.00001 0.00000 -0.00009 -0.00009 -0.60038 D6 2.91283 0.00003 0.00000 0.00129 0.00129 2.91412 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09696 0.00001 0.00000 0.00031 0.00031 -2.09665 D9 2.17032 0.00001 0.00000 0.00040 0.00040 2.17072 D10 -2.17032 -0.00001 0.00000 -0.00040 -0.00040 -2.17072 D11 2.01591 0.00000 0.00000 -0.00009 -0.00009 2.01582 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09696 -0.00001 0.00000 -0.00031 -0.00031 2.09665 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00000 0.00000 0.00009 0.00009 -2.01582 D16 -1.13071 0.00003 0.00000 0.00018 0.00018 -1.13053 D17 -3.07183 -0.00002 0.00000 0.00028 0.00028 -3.07155 D18 0.60048 0.00003 0.00000 0.00005 0.00005 0.60052 D19 1.63936 -0.00002 0.00000 -0.00120 -0.00120 1.63816 D20 -0.30176 -0.00006 0.00000 -0.00109 -0.00109 -0.30286 D21 -2.91264 -0.00001 0.00000 -0.00133 -0.00133 -2.91397 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 0.00007 0.00007 2.09684 D24 -2.17058 0.00000 0.00000 0.00009 0.00009 -2.17049 D25 2.17058 0.00000 0.00000 -0.00009 -0.00009 2.17049 D26 -2.01584 0.00000 0.00000 -0.00002 -0.00002 -2.01586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00001 0.00000 -0.00007 -0.00007 -2.09684 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01584 0.00000 0.00000 0.00002 0.00002 2.01586 D31 1.13071 -0.00003 0.00000 -0.00018 -0.00018 1.13053 D32 -1.63936 0.00002 0.00000 0.00120 0.00120 -1.63816 D33 -0.60048 -0.00003 0.00000 -0.00005 -0.00005 -0.60052 D34 2.91264 0.00001 0.00000 0.00133 0.00133 2.91397 D35 3.07183 0.00002 0.00000 -0.00028 -0.00028 3.07155 D36 0.30176 0.00006 0.00000 0.00109 0.00109 0.30286 D37 -1.13055 0.00003 0.00000 0.00005 0.00005 -1.13051 D38 0.60029 0.00001 0.00000 0.00009 0.00009 0.60038 D39 -3.07097 -0.00002 0.00000 -0.00097 -0.00097 -3.07194 D40 1.63951 -0.00001 0.00000 -0.00133 -0.00133 1.63818 D41 -2.91283 -0.00003 0.00000 -0.00129 -0.00129 -2.91412 D42 -0.30090 -0.00006 0.00000 -0.00235 -0.00235 -0.30325 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001789 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-3.509169D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 1.3162 1.5088 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1407 3.2251 1.5532 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5088 1.3162 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 1.5532 3.2251 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5088 1.3162 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3162 1.5088 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3685 64.1466 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6476 121.8623 112.7302 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.8741 121.8246 112.8566 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.016 98.0648 111.1824 -DE/DX = 0.0001 ! ! A5 A(6,1,8) 91.3822 108.851 112.3141 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.7018 116.3127 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6661 124.8019 124.8019 -DE/DX = 0.0001 ! ! A8 A(1,2,9) 117.4772 119.6774 115.5122 -DE/DX = -0.0001 ! ! A9 A(3,2,9) 117.4758 115.5122 119.6774 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3856 100.0 64.1466 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.6455 112.7302 121.8623 -DE/DX = 0.0 ! ! A12 A(2,3,11) 118.8579 112.8566 121.8246 -DE/DX = 0.0 ! ! A13 A(4,3,10) 101.0399 111.1824 98.0648 -DE/DX = 0.0 ! ! A14 A(4,3,11) 91.3944 112.3141 108.851 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6923 107.7302 116.3127 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3856 100.0 64.1466 -DE/DX = 0.0 ! ! A17 A(3,4,12) 91.3944 112.3141 108.851 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.0399 111.1824 98.0648 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.8579 112.8566 121.8246 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.6455 112.7302 121.8623 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6923 107.7302 116.3127 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6661 124.8019 124.8019 -DE/DX = 0.0001 ! ! A23 A(4,5,14) 117.4758 115.5122 119.6774 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4772 119.6774 115.5122 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.3685 64.1466 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.3822 108.851 112.3141 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.016 98.0648 111.1824 -DE/DX = 0.0001 ! ! A28 A(5,6,15) 118.8741 121.8246 112.8566 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6476 121.8623 112.7302 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.7018 116.3127 107.7302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.776 95.8436 114.6261 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -93.9369 -83.0451 -64.3041 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9534 179.0888 -127.2307 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 17.2405 0.2001 53.8391 -DE/DX = 0.0001 ! ! D5 D(8,1,2,3) -34.394 -1.1545 -4.8934 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 166.893 179.9568 176.1764 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -120.1467 -116.9837 -119.9149 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.3502 121.5867 119.2824 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3502 -121.5867 -119.2824 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.5032 121.4296 120.8028 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 120.1467 116.9837 119.9149 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.5032 -121.4296 -120.8028 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7847 -114.6261 -95.8436 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -176.0029 127.2307 -179.0888 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 34.4047 4.8934 1.1545 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 93.9285 64.3041 83.0451 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -17.2898 -53.8391 -0.2001 -DE/DX = -0.0001 ! ! D21 D(9,2,3,11) -166.8821 -176.1764 -179.9568 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 120.1361 119.9149 116.9837 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.3648 -119.2824 -121.5867 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 124.3648 119.2824 121.5867 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -115.4991 -120.8028 -121.4296 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -120.1361 -119.9149 -116.9837 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 115.4991 120.8028 121.4296 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7847 114.6261 95.8436 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.9285 -64.3041 -83.0451 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -34.4047 -4.8934 -1.1545 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 166.8821 176.1764 179.9568 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.0029 -127.2307 179.0888 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 17.2898 53.8391 0.2001 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.776 -95.8436 -114.6261 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 34.394 1.1545 4.8934 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -175.9534 -179.0888 127.2307 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.9369 83.0451 64.3041 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -166.893 -179.9568 -176.1764 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -17.2405 -0.2001 -53.8391 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494544 -1.297646 -1.246558 2 6 0 -1.798545 0.002949 -1.598861 3 6 0 -1.705047 1.040766 -0.691816 4 6 0 -3.197061 0.561218 0.765164 5 6 0 -3.736556 -0.619947 0.293645 6 6 0 -2.987170 -1.777391 0.211021 7 1 0 -1.640703 -2.088730 -1.957991 8 1 0 -0.707739 -1.472287 -0.536372 9 1 0 -2.429243 0.150114 -2.458621 10 1 0 -2.010618 2.028682 -0.981606 11 1 0 -0.931052 1.010674 0.052493 12 1 0 -2.459519 0.519410 1.545071 13 1 0 -3.789414 1.456959 0.755423 14 1 0 -4.616342 -0.552842 -0.322875 15 1 0 -2.236500 -1.963646 0.956494 16 1 0 -3.419495 -2.660452 -0.220965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381333 0.000000 3 C 2.412513 1.381498 0.000000 4 C 3.225052 2.802879 2.139828 0.000000 5 C 2.803233 2.779473 2.802879 1.381498 0.000000 6 C 2.140706 2.803233 3.225052 2.412513 1.381333 7 H 1.073925 2.128147 3.376549 4.106099 3.408781 8 H 1.074209 2.120157 2.708177 3.467833 3.254096 9 H 2.106838 1.076394 2.106969 3.339363 3.142774 10 H 3.376535 2.128279 1.073932 2.571440 3.408865 11 H 2.708025 2.120147 1.074230 2.417582 3.253910 12 H 3.467861 3.253910 2.417582 1.074230 2.120147 13 H 4.106362 3.408865 2.571440 1.073932 2.128279 14 H 3.339693 3.142774 3.339363 2.106969 1.076394 15 H 2.418159 3.254096 3.467833 2.708177 2.120157 16 H 2.571871 3.408781 4.106099 3.376549 2.128147 6 7 8 9 10 6 C 0.000000 7 H 2.571871 0.000000 8 H 2.418159 1.808708 0.000000 9 H 3.339693 2.425870 3.048082 0.000000 10 H 4.106362 4.247735 3.761983 2.426075 0.000000 11 H 3.467861 3.761909 2.561587 3.048087 1.808636 12 H 2.708025 4.443455 3.371646 4.020802 2.977165 13 H 3.376535 4.954946 4.443641 3.726660 2.551128 14 H 2.106838 3.726524 4.020963 3.136712 3.726660 15 H 1.074209 2.977388 2.192531 4.020963 4.443641 16 H 1.073925 2.551123 2.977388 3.726524 4.954946 11 12 13 14 15 11 H 0.000000 12 H 2.192108 0.000000 13 H 2.977165 1.808636 0.000000 14 H 4.020802 3.048087 2.426075 0.000000 15 H 3.371646 2.561587 3.761983 3.048082 0.000000 16 H 4.443455 3.761909 4.247735 2.425870 1.808708 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 0.178442 1.206241 1.070353 2 6 0 -0.414102 0.000020 1.389736 3 6 0 0.178442 -1.206272 1.069914 4 6 0 0.178442 -1.206272 -1.069914 5 6 0 -0.414102 0.000020 -1.389736 6 6 0 0.178442 1.206241 -1.070353 7 1 0 -0.340443 2.123826 1.275562 8 1 0 1.249743 1.280864 1.096265 9 1 0 -1.475572 0.000008 1.568356 10 1 0 -0.340192 -2.123909 1.275564 11 1 0 1.249770 -1.280724 1.096054 12 1 0 1.249770 -1.280724 -1.096054 13 1 0 -0.340192 -2.123909 -1.275564 14 1 0 -1.475572 0.000008 -1.568356 15 1 0 1.249743 1.280864 -1.096265 16 1 0 -0.340443 2.123826 -1.275562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353760 3.7582177 2.3802380 ********************************************************************** 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 -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94464 -0.87849 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54063 -0.52302 -0.50441 -0.48508 Alpha occ. eigenvalues -- -0.47673 -0.31334 -0.29213 Alpha virt. eigenvalues -- 0.14571 0.17061 0.26435 0.28743 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34064 0.35699 0.37647 0.38690 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48115 0.53556 Alpha virt. eigenvalues -- 0.59319 0.63300 0.84114 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00485 1.01012 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09461 1.12965 1.16196 1.18651 Alpha virt. eigenvalues -- 1.25685 1.25812 1.31749 1.32587 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37301 1.37378 1.40841 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46719 1.47406 1.61228 1.78581 Alpha virt. eigenvalues -- 1.84897 1.86648 1.97376 2.11122 2.63426 Alpha virt. eigenvalues -- 2.69604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342032 0.439466 -0.105898 -0.020035 -0.032948 0.080873 2 C 0.439466 5.282058 0.438997 -0.033003 -0.086020 -0.032948 3 C -0.105898 0.438997 5.342169 0.081455 -0.033003 -0.020035 4 C -0.020035 -0.033003 0.081455 5.342169 0.438997 -0.105898 5 C -0.032948 -0.086020 -0.033003 0.438997 5.282058 0.439466 6 C 0.080873 -0.032948 -0.020035 -0.105898 0.439466 5.342032 7 H 0.392455 -0.044241 0.003248 0.000121 0.000419 -0.009485 8 H 0.395246 -0.054295 0.000918 0.000331 -0.000079 -0.016247 9 H -0.043391 0.407761 -0.043389 0.000471 -0.000299 0.000471 10 H 0.003248 -0.044218 0.392441 -0.009524 0.000419 0.000121 11 H 0.000921 -0.054301 0.395221 -0.016299 -0.000075 0.000332 12 H 0.000332 -0.000075 -0.016299 0.395221 -0.054301 0.000921 13 H 0.000121 0.000419 -0.009524 0.392441 -0.044218 0.003248 14 H 0.000471 -0.000299 0.000471 -0.043389 0.407761 -0.043391 15 H -0.016247 -0.000079 0.000331 0.000918 -0.054295 0.395246 16 H -0.009485 0.000419 0.000121 0.003248 -0.044241 0.392455 7 8 9 10 11 12 1 C 0.392455 0.395246 -0.043391 0.003248 0.000921 0.000332 2 C -0.044241 -0.054295 0.407761 -0.044218 -0.054301 -0.000075 3 C 0.003248 0.000918 -0.043389 0.392441 0.395221 -0.016299 4 C 0.000121 0.000331 0.000471 -0.009524 -0.016299 0.395221 5 C 0.000419 -0.000079 -0.000299 0.000419 -0.000075 -0.054301 6 C -0.009485 -0.016247 0.000471 0.000121 0.000332 0.000921 7 H 0.468331 -0.023469 -0.002363 -0.000059 -0.000029 -0.000004 8 H -0.023469 0.477295 0.002368 -0.000029 0.001742 -0.000069 9 H -0.002363 0.002368 0.469514 -0.002362 0.002369 -0.000006 10 H -0.000059 -0.000029 -0.002362 0.468355 -0.023468 0.000227 11 H -0.000029 0.001742 0.002369 -0.023468 0.477361 -0.001577 12 H -0.000004 -0.000069 -0.000006 0.000227 -0.001577 0.477361 13 H -0.000001 -0.000004 -0.000007 -0.000081 0.000227 -0.023468 14 H -0.000007 -0.000006 0.000041 -0.000007 -0.000006 0.002369 15 H 0.000225 -0.001573 -0.000006 -0.000004 -0.000069 0.001742 16 H -0.000080 0.000225 -0.000007 -0.000001 -0.000004 -0.000029 13 14 15 16 1 C 0.000121 0.000471 -0.016247 -0.009485 2 C 0.000419 -0.000299 -0.000079 0.000419 3 C -0.009524 0.000471 0.000331 0.000121 4 C 0.392441 -0.043389 0.000918 0.003248 5 C -0.044218 0.407761 -0.054295 -0.044241 6 C 0.003248 -0.043391 0.395246 0.392455 7 H -0.000001 -0.000007 0.000225 -0.000080 8 H -0.000004 -0.000006 -0.001573 0.000225 9 H -0.000007 0.000041 -0.000006 -0.000007 10 H -0.000081 -0.000007 -0.000004 -0.000001 11 H 0.000227 -0.000006 -0.000069 -0.000004 12 H -0.023468 0.002369 0.001742 -0.000029 13 H 0.468355 -0.002362 -0.000029 -0.000059 14 H -0.002362 0.469514 0.002368 -0.002363 15 H -0.000029 0.002368 0.477295 -0.023469 16 H -0.000059 -0.002363 -0.023469 0.468331 Mulliken charges: 1 1 C -0.427161 2 C -0.219640 3 C -0.427221 4 C -0.427221 5 C -0.219640 6 C -0.427161 7 H 0.214940 8 H 0.217648 9 H 0.208835 10 H 0.214942 11 H 0.217658 12 H 0.217658 13 H 0.214942 14 H 0.208835 15 H 0.217648 16 H 0.214940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005426 2 C -0.010805 3 C 0.005379 4 C 0.005379 5 C -0.010805 6 C 0.005426 Electronic spatial extent (au): = 587.7983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1394 YY= -35.7166 ZZ= -44.8221 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7533 YY= 3.1761 ZZ= -5.9294 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4138 YYY= 0.0041 ZZZ= 0.0000 XYY= -1.4215 XXY= 0.0023 XXZ= 0.0000 XZZ= -2.2595 YZZ= -0.0047 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1435 YYYY= -307.7271 ZZZZ= -435.2015 XXXY= 0.0041 XXXZ= 0.0000 YYYX= 0.0023 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2211 XXZZ= -75.9803 YYZZ= -116.5105 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0030 N-N= 2.288312979402D+02 E-N=-9.960087284590D+02 KE= 2.312136178794D+02 Symmetry A' KE= 1.154365848144D+02 Symmetry A" KE= 1.157770330650D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|KK2311|28-Nov-2013| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-1.4945439983,-1.2976456773,-1.2465576857|C,-1.7985445451,0.002949 351,-1.5988613411|C,-1.7050474597,1.0407661384,-0.6918163917|C,-3.1970 606558,0.5612180463,0.7651642069|C,-3.7365556705,-0.6199469746,0.29364 51172|C,-2.9871699973,-1.7773907304,0.2110213271|H,-1.6407029291,-2.08 87299855,-1.9579908811|H,-0.7077389117,-1.4722872067,-0.5363717706|H,- 2.4292425672,0.1501135276,-2.4586210974|H,-2.01061831,2.0286823892,-0. 9816062714|H,-0.9310522234,1.010674378,0.0524933257|H,-2.4595185867,0. 5194098702,1.545071168|H,-3.7894141593,1.4569594595,0.7554232991|H,-4. 6163422257,-0.5528423653,-0.322874726|H,-2.2364998011,-1.963646378,0.9 564936822|H,-3.4194953988,-2.660451829,-0.2209646108||Version=EM64W-G0 9RevD.01|State=1-A'|HF=-231.602802|RMSD=9.624e-009|RMSF=7.487e-005|Dip ole=0.0441999,-0.0063195,0.0431827|Quadrupole=-1.0889445,2.0182198,-0. 9292753,-1.0355711,3.0583883,1.0547639|PG=CS [X(C6H10)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:28:16 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4945439983,-1.2976456773,-1.2465576857 C,0,-1.7985445451,0.002949351,-1.5988613411 C,0,-1.7050474597,1.0407661384,-0.6918163917 C,0,-3.1970606558,0.5612180463,0.7651642069 C,0,-3.7365556705,-0.6199469746,0.2936451172 C,0,-2.9871699973,-1.7773907304,0.2110213271 H,0,-1.6407029291,-2.0887299855,-1.9579908811 H,0,-0.7077389117,-1.4722872067,-0.5363717706 H,0,-2.4292425672,0.1501135276,-2.4586210974 H,0,-2.01061831,2.0286823892,-0.9816062714 H,0,-0.9310522234,1.010674378,0.0524933257 H,0,-2.4595185867,0.5194098702,1.545071168 H,0,-3.7894141593,1.4569594595,0.7554232991 H,0,-4.6163422257,-0.5528423653,-0.322874726 H,0,-2.2364998011,-1.963646378,0.9564936822 H,0,-3.4194953988,-2.660451829,-0.2209646108 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1407 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3685 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6476 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 118.8741 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.016 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 91.3822 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.7018 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6661 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4772 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4758 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3856 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 119.6455 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 118.8579 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 101.0399 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 91.3944 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6923 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3856 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 91.3944 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 101.0399 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 118.8579 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.6455 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6923 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6661 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4758 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4772 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3685 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.3822 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.016 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.8741 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.6476 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.7018 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.776 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -93.9369 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9534 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 17.2405 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -34.394 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 166.893 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -120.1467 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.3502 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3502 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 115.5032 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 120.1467 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -115.5032 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7847 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -176.0029 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 34.4047 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 93.9285 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -17.2898 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) -166.8821 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 120.1361 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -124.3648 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 124.3648 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) -115.4991 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -120.1361 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) 115.4991 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7847 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -93.9285 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) -34.4047 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 166.8821 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 176.0029 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 17.2898 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.776 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 34.394 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -175.9534 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 93.9369 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -166.893 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -17.2405 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 -1.494544 -1.297646 -1.246558 2 6 0 -1.798545 0.002949 -1.598861 3 6 0 -1.705047 1.040766 -0.691816 4 6 0 -3.197061 0.561218 0.765164 5 6 0 -3.736556 -0.619947 0.293645 6 6 0 -2.987170 -1.777391 0.211021 7 1 0 -1.640703 -2.088730 -1.957991 8 1 0 -0.707739 -1.472287 -0.536372 9 1 0 -2.429243 0.150114 -2.458621 10 1 0 -2.010618 2.028682 -0.981606 11 1 0 -0.931052 1.010674 0.052493 12 1 0 -2.459519 0.519410 1.545071 13 1 0 -3.789414 1.456959 0.755423 14 1 0 -4.616342 -0.552842 -0.322875 15 1 0 -2.236500 -1.963646 0.956494 16 1 0 -3.419495 -2.660452 -0.220965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381333 0.000000 3 C 2.412513 1.381498 0.000000 4 C 3.225052 2.802879 2.139828 0.000000 5 C 2.803233 2.779473 2.802879 1.381498 0.000000 6 C 2.140706 2.803233 3.225052 2.412513 1.381333 7 H 1.073925 2.128147 3.376549 4.106099 3.408781 8 H 1.074209 2.120157 2.708177 3.467833 3.254096 9 H 2.106838 1.076394 2.106969 3.339363 3.142774 10 H 3.376535 2.128279 1.073932 2.571440 3.408865 11 H 2.708025 2.120147 1.074230 2.417582 3.253910 12 H 3.467861 3.253910 2.417582 1.074230 2.120147 13 H 4.106362 3.408865 2.571440 1.073932 2.128279 14 H 3.339693 3.142774 3.339363 2.106969 1.076394 15 H 2.418159 3.254096 3.467833 2.708177 2.120157 16 H 2.571871 3.408781 4.106099 3.376549 2.128147 6 7 8 9 10 6 C 0.000000 7 H 2.571871 0.000000 8 H 2.418159 1.808708 0.000000 9 H 3.339693 2.425870 3.048082 0.000000 10 H 4.106362 4.247735 3.761983 2.426075 0.000000 11 H 3.467861 3.761909 2.561587 3.048087 1.808636 12 H 2.708025 4.443455 3.371646 4.020802 2.977165 13 H 3.376535 4.954946 4.443641 3.726660 2.551128 14 H 2.106838 3.726524 4.020963 3.136712 3.726660 15 H 1.074209 2.977388 2.192531 4.020963 4.443641 16 H 1.073925 2.551123 2.977388 3.726524 4.954946 11 12 13 14 15 11 H 0.000000 12 H 2.192108 0.000000 13 H 2.977165 1.808636 0.000000 14 H 4.020802 3.048087 2.426075 0.000000 15 H 3.371646 2.561587 3.761983 3.048082 0.000000 16 H 4.443455 3.761909 4.247735 2.425870 1.808708 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 0.178442 1.206241 1.070353 2 6 0 -0.414102 0.000020 1.389736 3 6 0 0.178442 -1.206272 1.069914 4 6 0 0.178442 -1.206272 -1.069914 5 6 0 -0.414102 0.000020 -1.389736 6 6 0 0.178442 1.206241 -1.070353 7 1 0 -0.340443 2.123826 1.275562 8 1 0 1.249743 1.280864 1.096265 9 1 0 -1.475572 0.000008 1.568356 10 1 0 -0.340192 -2.123909 1.275564 11 1 0 1.249770 -1.280724 1.096054 12 1 0 1.249770 -1.280724 -1.096054 13 1 0 -0.340192 -2.123909 -1.275564 14 1 0 -1.475572 0.000008 -1.568356 15 1 0 1.249743 1.280864 -1.096265 16 1 0 -0.340443 2.123826 -1.275562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353760 3.7582177 2.3802380 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 228.8312979402 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_BOAT_opt2_QST2.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) = -231.602801968 A.U. after 1 cycles NFock= 1 Conv=0.71D-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= 8.27D-03 6.15D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.75D-12 6.42D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.38D-13 1.92D-07. 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= 1.64D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.36D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.85D-03 2.15D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.08D-05 1.64D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.37D-07 1.50D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.21D-09 1.95D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 5.62D-11 1.22D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.53D-13 1.13D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.00D-15 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 171 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 -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94464 -0.87849 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54063 -0.52302 -0.50441 -0.48508 Alpha occ. eigenvalues -- -0.47673 -0.31334 -0.29213 Alpha virt. eigenvalues -- 0.14571 0.17061 0.26435 0.28743 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34064 0.35699 0.37647 0.38690 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48115 0.53556 Alpha virt. eigenvalues -- 0.59319 0.63300 0.84114 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00485 1.01012 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09461 1.12965 1.16196 1.18651 Alpha virt. eigenvalues -- 1.25685 1.25812 1.31749 1.32587 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37301 1.37378 1.40841 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46719 1.47406 1.61228 1.78581 Alpha virt. eigenvalues -- 1.84897 1.86648 1.97376 2.11122 2.63426 Alpha virt. eigenvalues -- 2.69604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342032 0.439466 -0.105898 -0.020035 -0.032948 0.080873 2 C 0.439466 5.282058 0.438997 -0.033003 -0.086020 -0.032948 3 C -0.105898 0.438997 5.342169 0.081455 -0.033003 -0.020035 4 C -0.020035 -0.033003 0.081455 5.342169 0.438997 -0.105898 5 C -0.032948 -0.086020 -0.033003 0.438997 5.282058 0.439466 6 C 0.080873 -0.032948 -0.020035 -0.105898 0.439466 5.342032 7 H 0.392455 -0.044241 0.003248 0.000121 0.000419 -0.009485 8 H 0.395246 -0.054295 0.000918 0.000331 -0.000079 -0.016247 9 H -0.043391 0.407761 -0.043389 0.000471 -0.000299 0.000471 10 H 0.003248 -0.044218 0.392441 -0.009524 0.000419 0.000121 11 H 0.000921 -0.054301 0.395221 -0.016299 -0.000075 0.000332 12 H 0.000332 -0.000075 -0.016299 0.395221 -0.054301 0.000921 13 H 0.000121 0.000419 -0.009524 0.392441 -0.044218 0.003248 14 H 0.000471 -0.000299 0.000471 -0.043389 0.407761 -0.043391 15 H -0.016247 -0.000079 0.000331 0.000918 -0.054295 0.395246 16 H -0.009485 0.000419 0.000121 0.003248 -0.044241 0.392455 7 8 9 10 11 12 1 C 0.392455 0.395246 -0.043391 0.003248 0.000921 0.000332 2 C -0.044241 -0.054295 0.407761 -0.044218 -0.054301 -0.000075 3 C 0.003248 0.000918 -0.043389 0.392441 0.395221 -0.016299 4 C 0.000121 0.000331 0.000471 -0.009524 -0.016299 0.395221 5 C 0.000419 -0.000079 -0.000299 0.000419 -0.000075 -0.054301 6 C -0.009485 -0.016247 0.000471 0.000121 0.000332 0.000921 7 H 0.468331 -0.023469 -0.002363 -0.000059 -0.000029 -0.000004 8 H -0.023469 0.477295 0.002368 -0.000029 0.001742 -0.000069 9 H -0.002363 0.002368 0.469514 -0.002362 0.002369 -0.000006 10 H -0.000059 -0.000029 -0.002362 0.468355 -0.023468 0.000227 11 H -0.000029 0.001742 0.002369 -0.023468 0.477361 -0.001577 12 H -0.000004 -0.000069 -0.000006 0.000227 -0.001577 0.477361 13 H -0.000001 -0.000004 -0.000007 -0.000081 0.000227 -0.023468 14 H -0.000007 -0.000006 0.000041 -0.000007 -0.000006 0.002369 15 H 0.000225 -0.001573 -0.000006 -0.000004 -0.000069 0.001742 16 H -0.000080 0.000225 -0.000007 -0.000001 -0.000004 -0.000029 13 14 15 16 1 C 0.000121 0.000471 -0.016247 -0.009485 2 C 0.000419 -0.000299 -0.000079 0.000419 3 C -0.009524 0.000471 0.000331 0.000121 4 C 0.392441 -0.043389 0.000918 0.003248 5 C -0.044218 0.407761 -0.054295 -0.044241 6 C 0.003248 -0.043391 0.395246 0.392455 7 H -0.000001 -0.000007 0.000225 -0.000080 8 H -0.000004 -0.000006 -0.001573 0.000225 9 H -0.000007 0.000041 -0.000006 -0.000007 10 H -0.000081 -0.000007 -0.000004 -0.000001 11 H 0.000227 -0.000006 -0.000069 -0.000004 12 H -0.023468 0.002369 0.001742 -0.000029 13 H 0.468355 -0.002362 -0.000029 -0.000059 14 H -0.002362 0.469514 0.002368 -0.002363 15 H -0.000029 0.002368 0.477295 -0.023469 16 H -0.000059 -0.002363 -0.023469 0.468331 Mulliken charges: 1 1 C -0.427161 2 C -0.219640 3 C -0.427221 4 C -0.427221 5 C -0.219640 6 C -0.427161 7 H 0.214940 8 H 0.217648 9 H 0.208835 10 H 0.214942 11 H 0.217658 12 H 0.217658 13 H 0.214942 14 H 0.208835 15 H 0.217648 16 H 0.214940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005426 2 C -0.010805 3 C 0.005379 4 C 0.005379 5 C -0.010805 6 C 0.005426 APT charges: 1 1 C 0.064042 2 C -0.168531 3 C 0.064275 4 C 0.064275 5 C -0.168531 6 C 0.064042 7 H 0.004968 8 H 0.003796 9 H 0.022937 10 H 0.004824 11 H 0.003688 12 H 0.003688 13 H 0.004824 14 H 0.022937 15 H 0.003796 16 H 0.004968 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072806 2 C -0.145594 3 C 0.072788 4 C 0.072788 5 C -0.145594 6 C 0.072806 Electronic spatial extent (au): = 587.7983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1394 YY= -35.7166 ZZ= -44.8221 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7533 YY= 3.1761 ZZ= -5.9294 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4138 YYY= 0.0041 ZZZ= 0.0000 XYY= -1.4215 XXY= 0.0023 XXZ= 0.0000 XZZ= -2.2595 YZZ= -0.0047 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1435 YYYY= -307.7271 ZZZZ= -435.2015 XXXY= 0.0041 XXXZ= 0.0000 YYYX= 0.0023 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2211 XXZZ= -75.9803 YYZZ= -116.5105 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0030 N-N= 2.288312979402D+02 E-N=-9.960087284335D+02 KE= 2.312136178677D+02 Symmetry A' KE= 1.154365848086D+02 Symmetry A" KE= 1.157770330591D+02 Exact polarizability: 50.330 0.010 74.242 0.000 0.000 63.759 Approx polarizability: 47.589 0.016 74.164 0.000 0.000 59.548 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0123 -4.6426 -0.0005 -0.0003 0.0008 2.9649 Low frequencies --- 3.5493 155.1694 382.0615 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3262430 1.1498901 6.2303323 Diagonal vibrational hyperpolarizability: -0.5521971 -0.1100375 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -840.0123 155.1691 382.0615 Red. masses -- 8.4412 2.2250 5.3995 Frc consts -- 3.5094 0.0316 0.4644 IR Inten -- 1.5844 0.0000 0.0606 Raman Activ -- 27.0463 0.1948 42.3591 Depolar (P) -- 0.7499 0.7500 0.1871 Depolar (U) -- 0.8571 0.8571 0.3152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 9 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 10 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 11 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 12 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 13 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 14 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 15 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 16 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2089 441.9350 459.3691 Red. masses -- 4.5456 2.1410 2.1538 Frc consts -- 0.4183 0.2464 0.2678 IR Inten -- 0.0002 12.1346 0.0038 Raman Activ -- 21.1153 18.2140 1.8027 Depolar (P) -- 0.7500 0.7500 0.1151 Depolar (U) -- 0.8571 0.8571 0.2064 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 0.09 0.00 0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 -0.01 0.00 -0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 0.09 0.00 0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 -0.09 0.00 0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 0.01 0.00 -0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 -0.09 0.00 0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 0.09 0.00 0.04 -0.14 -0.02 0.03 8 1 0.04 0.17 0.22 0.09 -0.06 0.24 -0.06 0.20 -0.18 9 1 0.00 0.17 0.00 -0.07 0.00 -0.54 0.17 0.00 0.47 10 1 -0.04 0.16 -0.23 0.09 0.00 0.04 -0.14 0.02 0.03 11 1 -0.04 0.16 -0.22 0.09 0.06 0.24 -0.06 -0.20 -0.18 12 1 0.04 -0.16 -0.22 -0.09 -0.06 0.24 -0.06 -0.20 0.18 13 1 0.04 -0.16 -0.23 -0.09 0.00 0.04 -0.14 0.02 -0.03 14 1 0.00 -0.17 0.00 0.07 0.00 -0.54 0.17 0.00 -0.47 15 1 -0.04 -0.17 0.22 -0.09 0.06 0.24 -0.06 0.20 0.18 16 1 -0.04 -0.16 0.23 -0.09 0.00 0.04 -0.14 -0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8880 494.2696 858.6082 Red. masses -- 1.7179 1.8142 1.4367 Frc consts -- 0.2141 0.2611 0.6241 IR Inten -- 2.8102 0.0417 0.1306 Raman Activ -- 0.6329 8.2061 5.1524 Depolar (P) -- 0.7500 0.1976 0.7310 Depolar (U) -- 0.8571 0.3300 0.8446 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 0.01 -0.03 0.00 2 6 0.12 0.00 -0.03 -0.08 0.00 0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.01 0.02 0.09 -0.05 0.01 0.04 0.00 4 6 0.03 0.09 0.01 0.02 0.09 0.05 0.01 0.04 0.00 5 6 -0.12 0.00 -0.03 -0.08 0.00 -0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.01 0.02 -0.09 0.05 0.01 -0.03 0.00 7 1 -0.28 -0.04 -0.03 0.25 0.03 0.01 -0.13 -0.03 -0.38 8 1 -0.05 0.36 0.09 0.04 -0.32 -0.12 0.01 0.08 0.22 9 1 0.10 0.00 -0.13 -0.04 0.00 0.31 -0.07 0.00 -0.23 10 1 -0.28 0.04 -0.03 0.25 -0.03 0.01 -0.12 0.03 -0.38 11 1 -0.05 -0.36 0.09 0.04 0.32 -0.12 0.00 -0.08 0.21 12 1 0.05 0.36 0.09 0.04 0.32 0.12 0.00 -0.08 -0.21 13 1 0.28 -0.04 -0.03 0.25 -0.03 -0.01 -0.12 0.03 0.38 14 1 -0.10 0.00 -0.13 -0.04 0.00 -0.31 -0.07 0.00 0.23 15 1 0.05 -0.36 0.09 0.04 -0.32 0.12 0.01 0.08 -0.22 16 1 0.28 0.04 -0.03 0.25 0.03 -0.01 -0.13 -0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.1372 872.2573 886.2766 Red. masses -- 1.2612 1.4577 1.0875 Frc consts -- 0.5562 0.6535 0.5033 IR Inten -- 15.5017 71.5398 7.6450 Raman Activ -- 1.1126 6.2483 0.6530 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 0.02 0.00 3 6 -0.04 0.03 -0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 -0.04 0.03 0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 0.02 0.00 6 6 0.03 0.03 -0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 -0.04 -0.06 0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 8 1 0.03 0.12 0.37 0.02 0.02 0.12 0.01 0.18 0.18 9 1 0.00 -0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 10 1 0.05 -0.06 -0.28 -0.04 -0.01 -0.38 0.20 -0.07 0.37 11 1 -0.03 0.12 -0.38 0.02 -0.02 0.12 -0.01 0.18 -0.18 12 1 -0.03 0.12 0.38 -0.02 0.02 0.12 -0.01 0.18 0.18 13 1 0.05 -0.06 0.28 0.04 0.01 -0.38 0.20 -0.07 -0.37 14 1 0.00 -0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 15 1 0.03 0.12 -0.37 -0.02 -0.02 0.12 0.01 0.18 -0.18 16 1 -0.04 -0.06 -0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 13 14 15 A" A" A' Frequencies -- 981.1955 1085.0977 1106.0109 Red. masses -- 1.2292 1.0424 1.8263 Frc consts -- 0.6973 0.7231 1.3163 IR Inten -- 0.0001 0.0001 2.6281 Raman Activ -- 0.7680 3.8109 7.0585 Depolar (P) -- 0.7500 0.7500 0.0510 Depolar (U) -- 0.8571 0.8571 0.0971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.15 -0.15 0.25 -0.23 -0.20 -0.18 8 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 9 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 10 1 -0.19 0.11 -0.27 0.14 -0.15 -0.25 -0.23 0.20 -0.18 11 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09 12 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09 13 1 0.19 -0.11 -0.27 -0.14 0.15 -0.25 -0.23 0.20 0.18 14 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 15 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 16 1 -0.19 -0.11 0.27 0.15 0.15 0.25 -0.23 -0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.2034 1131.2176 1160.5758 Red. masses -- 1.0767 1.9127 1.2583 Frc consts -- 0.7946 1.4421 0.9985 IR Inten -- 0.2052 26.4935 0.1512 Raman Activ -- 0.0001 0.1114 19.3395 Depolar (P) -- 0.3375 0.7500 0.3179 Depolar (U) -- 0.5047 0.8571 0.4824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 0.03 0.02 -0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 0.03 0.02 0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 -0.03 0.02 -0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 0.15 0.16 -0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 -0.01 -0.25 0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 9 1 0.00 -0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 10 1 -0.15 0.17 0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 11 1 0.01 -0.25 -0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 12 1 0.01 -0.25 0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 13 1 -0.15 0.17 -0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 14 1 0.00 -0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 15 1 -0.01 -0.25 -0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 16 1 0.15 0.16 0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5614 1188.0578 1197.9414 Red. masses -- 1.2208 1.2203 1.2365 Frc consts -- 0.9721 1.0148 1.0455 IR Inten -- 31.5328 0.0000 0.0034 Raman Activ -- 2.9925 5.4982 6.9265 Depolar (P) -- 0.7500 0.1511 0.7500 Depolar (U) -- 0.8571 0.2625 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 0.04 0.00 0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 -0.03 0.02 -0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 0.03 -0.02 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 -0.04 0.00 0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 0.03 0.02 -0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 0.02 -0.07 0.35 0.02 0.06 -0.03 0.04 -0.05 0.33 8 1 -0.03 -0.02 -0.09 0.03 0.02 0.38 0.00 -0.02 0.37 9 1 -0.05 0.00 -0.46 0.03 0.00 0.44 0.00 0.02 0.00 10 1 0.02 0.07 0.35 0.02 -0.06 -0.03 -0.04 -0.05 -0.33 11 1 -0.03 0.02 -0.09 0.03 -0.02 0.38 0.00 -0.02 -0.36 12 1 0.03 -0.02 -0.09 0.03 -0.02 -0.38 0.00 0.02 -0.36 13 1 -0.02 -0.07 0.35 0.02 -0.06 0.03 0.04 0.05 -0.33 14 1 0.05 0.00 -0.46 0.03 0.00 -0.44 0.00 -0.02 0.00 15 1 0.03 0.02 -0.09 0.03 0.02 -0.38 0.00 0.02 0.37 16 1 -0.02 0.07 0.35 0.02 0.06 0.03 -0.04 0.05 0.33 22 23 24 A" A' A" Frequencies -- 1218.2549 1396.3519 1403.1084 Red. masses -- 1.2711 1.4485 2.0923 Frc consts -- 1.1115 1.6640 2.4269 IR Inten -- 20.3937 3.4907 2.1070 Raman Activ -- 3.2231 7.0385 2.6026 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.01 0.06 -0.44 -0.05 -0.19 0.23 0.07 0.41 -0.06 9 1 -0.02 0.00 -0.14 0.00 0.50 0.00 -0.18 0.00 0.04 10 1 -0.10 0.05 -0.14 0.06 -0.08 -0.11 -0.04 0.07 0.15 11 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 12 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 13 1 0.10 -0.05 -0.14 0.06 -0.08 0.11 0.04 -0.07 0.15 14 1 0.02 0.00 -0.14 0.00 0.50 0.00 0.18 0.00 0.04 15 1 0.01 -0.06 -0.44 -0.05 -0.19 -0.23 -0.07 -0.41 -0.06 16 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.6688 1423.4017 1582.9846 Red. masses -- 1.8758 1.3466 1.3355 Frc consts -- 2.2212 1.6074 1.9717 IR Inten -- 0.1055 0.0000 10.4302 Raman Activ -- 9.9444 8.9008 0.0180 Depolar (P) -- 0.0502 0.7500 0.7464 Depolar (U) -- 0.0956 0.8571 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.01 -0.06 -0.04 0.02 0.03 -0.01 -0.02 2 6 0.15 0.00 -0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.08 0.01 0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 -0.08 0.01 -0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 0.15 0.00 0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.08 -0.01 -0.01 0.06 0.04 0.02 0.03 -0.01 0.02 7 1 0.06 0.08 -0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.06 -0.39 0.20 -0.05 -0.20 0.03 0.03 -0.15 -0.01 9 1 0.17 0.00 -0.02 0.00 0.62 0.00 0.00 -0.49 0.00 10 1 0.06 -0.08 -0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 11 1 -0.06 0.39 0.20 0.05 -0.19 -0.02 -0.03 -0.15 0.01 12 1 -0.06 0.39 -0.20 -0.05 0.19 -0.02 -0.03 -0.15 -0.01 13 1 0.06 -0.08 0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 14 1 0.17 0.00 0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 -0.06 -0.39 -0.20 0.05 0.20 0.03 0.03 -0.15 0.01 16 1 0.06 0.08 0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08 28 29 30 A" A" A' Frequencies -- 1599.7127 1671.4290 1686.9950 Red. masses -- 1.1982 1.2694 1.4882 Frc consts -- 1.8067 2.0894 2.4954 IR Inten -- 0.0000 0.5738 0.5435 Raman Activ -- 9.3516 3.5317 22.6835 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 0.01 0.06 0.02 2 6 0.00 0.08 0.00 0.03 0.00 -0.02 0.01 -0.10 0.00 3 6 -0.03 0.01 0.00 -0.04 0.06 0.01 -0.03 0.09 -0.01 4 6 0.03 -0.01 0.00 0.04 -0.06 0.01 -0.03 0.09 0.01 5 6 0.00 -0.08 0.00 -0.03 0.00 -0.02 0.01 -0.10 0.00 6 6 -0.03 -0.01 0.00 0.04 0.06 0.01 0.01 0.06 -0.02 7 1 -0.30 -0.19 0.03 0.33 0.16 -0.03 -0.17 -0.03 -0.06 8 1 0.04 -0.26 -0.05 -0.06 0.32 0.04 0.03 -0.24 -0.07 9 1 0.00 -0.29 0.00 0.04 0.00 0.00 0.01 0.23 0.00 10 1 0.30 -0.19 -0.03 0.33 -0.16 -0.03 0.35 -0.12 0.06 11 1 -0.04 -0.26 0.05 -0.06 -0.32 0.04 -0.07 -0.41 0.11 12 1 0.04 0.26 0.05 0.06 0.32 0.04 -0.07 -0.41 -0.11 13 1 -0.30 0.19 -0.03 -0.33 0.16 -0.03 0.35 -0.12 -0.06 14 1 0.00 0.29 0.00 -0.04 0.00 0.00 0.01 0.23 0.00 15 1 -0.04 0.26 -0.05 0.06 -0.32 0.04 0.03 -0.24 0.07 16 1 0.30 0.19 0.03 -0.33 -0.16 -0.03 -0.17 -0.03 0.06 31 32 33 A' A" A" Frequencies -- 1687.1494 1747.5765 3301.9216 Red. masses -- 1.2533 2.8561 1.0716 Frc consts -- 2.1020 5.1393 6.8834 IR Inten -- 7.9753 0.0000 0.5388 Raman Activ -- 11.2593 22.4253 21.0112 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.03 0.12 -0.02 0.00 -0.02 0.00 2 6 0.02 0.02 -0.02 0.00 -0.22 0.00 -0.05 0.00 0.01 3 6 -0.03 0.04 0.01 -0.03 0.12 0.02 -0.01 0.02 0.00 4 6 -0.03 0.04 -0.01 0.03 -0.12 0.02 0.01 -0.02 0.00 5 6 0.02 0.02 0.02 0.00 0.22 0.00 0.05 0.00 0.01 6 6 -0.04 -0.07 0.00 -0.03 -0.12 -0.02 0.00 0.02 0.00 7 1 0.38 0.17 0.00 -0.20 0.00 -0.01 -0.12 0.20 0.04 8 1 -0.07 0.39 0.08 0.08 -0.30 -0.01 0.17 0.01 0.00 9 1 0.03 -0.05 0.00 0.00 0.38 0.00 0.54 0.00 -0.10 10 1 0.26 -0.14 -0.03 0.20 0.00 0.01 -0.13 -0.22 0.05 11 1 -0.05 -0.24 0.04 -0.07 -0.30 0.01 0.19 -0.01 0.00 12 1 -0.05 -0.24 -0.04 0.07 0.30 0.01 -0.19 0.01 0.00 13 1 0.26 -0.14 0.03 -0.20 0.00 0.01 0.13 0.22 0.05 14 1 0.03 -0.05 0.00 0.00 -0.38 0.00 -0.54 0.00 -0.10 15 1 -0.07 0.39 -0.08 -0.08 0.30 -0.01 -0.17 -0.01 0.00 16 1 0.38 0.17 0.00 0.20 0.00 -0.01 0.12 -0.20 0.04 34 35 36 A" A' A" Frequencies -- 3303.0149 3307.1386 3309.0458 Red. masses -- 1.0590 1.0817 1.0747 Frc consts -- 6.8069 6.9704 6.9336 IR Inten -- 0.0107 27.3487 30.9493 Raman Activ -- 26.9329 77.9707 1.9598 Depolar (P) -- 0.7500 0.6969 0.7500 Depolar (U) -- 0.8571 0.8214 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.04 0.00 -0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.04 0.00 -0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 7 1 0.16 -0.27 -0.05 -0.09 0.15 0.03 -0.11 0.18 0.03 8 1 -0.39 -0.02 0.00 0.06 0.00 0.00 0.36 0.02 0.00 9 1 -0.02 0.00 0.00 0.64 0.00 -0.11 -0.40 0.00 0.07 10 1 -0.15 -0.26 0.05 -0.09 -0.15 0.03 -0.10 -0.17 0.03 11 1 0.39 -0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 12 1 -0.39 0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 13 1 0.15 0.26 0.05 -0.09 -0.15 -0.03 0.10 0.17 0.03 14 1 0.02 0.00 0.00 0.64 0.00 0.11 0.40 0.00 0.07 15 1 0.39 0.02 0.00 0.06 0.00 0.00 -0.36 -0.02 0.00 16 1 -0.16 0.27 -0.05 -0.09 0.15 -0.03 0.11 -0.18 0.03 37 38 39 A' A' A" Frequencies -- 3317.6300 3324.7514 3379.9369 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8461 6.9316 7.5054 IR Inten -- 30.9724 1.1317 0.0007 Raman Activ -- 0.3254 361.4861 23.3326 Depolar (P) -- 0.6279 0.0783 0.7500 Depolar (U) -- 0.7715 0.1452 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 4 6 0.02 -0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 7 1 -0.17 0.29 0.06 -0.16 0.27 0.06 0.18 -0.33 -0.07 8 1 0.36 0.02 0.00 0.36 0.02 0.00 0.30 0.02 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 10 1 0.17 0.29 -0.06 -0.15 -0.26 0.05 -0.19 -0.34 0.07 11 1 -0.37 0.02 0.00 0.35 -0.02 0.00 -0.31 0.03 0.00 12 1 -0.37 0.02 0.00 0.35 -0.02 0.00 0.31 -0.03 0.00 13 1 0.17 0.29 0.06 -0.15 -0.26 -0.05 0.19 0.34 0.07 14 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 15 1 0.36 0.02 0.00 0.36 0.02 0.00 -0.30 -0.02 0.00 16 1 -0.17 0.29 -0.06 -0.16 0.27 -0.06 -0.18 0.33 -0.07 40 41 42 A" A' A' Frequencies -- 3384.0256 3397.0059 3403.8226 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5219 7.5739 7.6038 IR Inten -- 1.5580 12.5513 40.0171 Raman Activ -- 36.0383 92.0582 97.6381 Depolar (P) -- 0.7500 0.7500 0.6056 Depolar (U) -- 0.8571 0.8571 0.7544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 0.00 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.19 -0.33 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 8 1 0.31 0.03 0.00 0.33 0.03 0.00 -0.35 -0.03 0.00 9 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 10 1 0.18 0.32 -0.07 -0.17 -0.32 0.07 -0.16 -0.30 0.06 11 1 0.29 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 12 1 -0.29 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 13 1 -0.18 -0.32 -0.07 -0.17 -0.32 -0.07 -0.16 -0.30 -0.06 14 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 15 1 -0.31 -0.03 0.00 0.33 0.03 0.00 -0.35 -0.03 0.00 16 1 -0.19 0.33 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.92537 480.21200 758.21881 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 0.18037 0.11423 Rotational constants (GHZ): 4.53538 3.75822 2.38024 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.1 (Joules/Mol) 95.30236 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.25 549.70 568.62 635.85 660.93 (Kelvin) 661.68 711.14 1235.34 1244.74 1254.98 1275.15 1411.72 1561.21 1591.30 1610.28 1627.57 1669.81 1672.66 1709.35 1723.57 1752.79 2009.04 2018.76 2039.71 2047.95 2277.56 2301.63 2404.81 2427.21 2427.43 2514.37 4750.72 4752.30 4758.23 4760.97 4773.32 4783.57 4862.97 4868.85 4887.53 4897.34 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.941 Vibration 1 0.620 1.897 2.608 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257629D-56 -56.589005 -130.300999 Total V=0 0.185363D+14 13.268024 30.550754 Vib (Bot) 0.646899D-69 -69.189163 -159.313936 Vib (Bot) 1 0.130478D+01 0.115537 0.266035 Vib (Bot) 2 0.472554D+00 -0.325549 -0.749604 Vib (Bot) 3 0.452569D+00 -0.344315 -0.792816 Vib (Bot) 4 0.390566D+00 -0.408306 -0.940159 Vib (Bot) 5 0.370458D+00 -0.431261 -0.993016 Vib (Bot) 6 0.369881D+00 -0.431938 -0.994574 Vib (Bot) 7 0.334205D+00 -0.475988 -1.096002 Vib (V=0) 0.465442D+01 0.667865 1.537817 Vib (V=0) 1 0.189730D+01 0.278136 0.640433 Vib (V=0) 2 0.118797D+01 0.074807 0.172249 Vib (V=0) 3 0.117440D+01 0.069817 0.160759 Vib (V=0) 4 0.113446D+01 0.054790 0.126158 Vib (V=0) 5 0.112229D+01 0.050103 0.115367 Vib (V=0) 6 0.112194D+01 0.049970 0.115061 Vib (V=0) 7 0.110141D+01 0.041949 0.096590 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136258D+06 5.134361 11.822303 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076852 0.000021911 -0.000114762 2 6 0.000219404 -0.000045591 -0.000050902 3 6 -0.000172765 0.000038690 0.000084797 4 6 0.000063646 0.000114674 -0.000146063 5 6 -0.000028015 -0.000125114 0.000190707 6 6 -0.000117941 0.000008704 -0.000074638 7 1 0.000065846 0.000011034 -0.000028013 8 1 -0.000006716 0.000004735 0.000024465 9 1 -0.000065460 -0.000026914 0.000090705 10 1 0.000055328 0.000007673 -0.000031581 11 1 0.000016736 -0.000000119 -0.000009396 12 1 -0.000008421 -0.000008205 0.000015171 13 1 -0.000030854 -0.000020027 0.000052577 14 1 0.000092726 0.000023928 -0.000063766 15 1 0.000021565 0.000013824 -0.000003151 16 1 -0.000028226 -0.000019201 0.000063849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219404 RMS 0.000074869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092937 RMS 0.000031257 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07800 0.00294 0.00918 0.01561 0.01653 Eigenvalues --- 0.01700 0.03081 0.03119 0.03764 0.03994 Eigenvalues --- 0.04919 0.04996 0.05482 0.05884 0.06442 Eigenvalues --- 0.06456 0.06619 0.06644 0.06913 0.07536 Eigenvalues --- 0.08521 0.08738 0.10152 0.13074 0.13200 Eigenvalues --- 0.14248 0.16299 0.22102 0.38558 0.38607 Eigenvalues --- 0.38959 0.39094 0.39280 0.39613 0.39769 Eigenvalues --- 0.39805 0.39885 0.40189 0.40267 0.48027 Eigenvalues --- 0.48506 0.57791 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 -0.55526 0.55491 0.15005 0.15005 -0.14989 R13 D34 D21 D6 D41 1 -0.14989 -0.11758 0.11758 0.11752 -0.11752 Angle between quadratic step and forces= 60.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049307 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 8.48D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00005 0.00000 0.00021 0.00021 2.61055 R2 4.04535 0.00009 0.00000 -0.00137 -0.00137 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 R5 2.61065 0.00005 0.00000 -0.00010 -0.00010 2.61055 R6 2.03409 -0.00004 0.00000 -0.00005 -0.00005 2.03404 R7 4.04369 -0.00004 0.00000 0.00029 0.00029 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R10 2.61065 0.00005 0.00000 -0.00010 -0.00010 2.61055 R11 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61034 -0.00005 0.00000 0.00021 0.00021 2.61055 R14 2.03409 -0.00004 0.00000 -0.00005 -0.00005 2.03404 R15 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80412 -0.00002 0.00000 0.00030 0.00030 1.80442 A2 2.08824 0.00000 0.00000 -0.00014 -0.00015 2.08810 A3 2.07475 -0.00001 0.00000 -0.00036 -0.00036 2.07439 A4 1.76306 0.00005 0.00000 0.00100 0.00100 1.76406 A5 1.59492 -0.00001 0.00000 0.00020 0.00020 1.59513 A6 2.00192 0.00000 0.00000 -0.00027 -0.00027 2.00165 A7 2.12347 0.00009 0.00000 0.00032 0.00032 2.12379 A8 2.05036 -0.00005 0.00000 -0.00047 -0.00047 2.04989 A9 2.05034 -0.00005 0.00000 -0.00045 -0.00045 2.04989 A10 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A12 2.07446 -0.00001 0.00000 -0.00008 -0.00008 2.07439 A13 1.76348 0.00004 0.00000 0.00058 0.00058 1.76406 A14 1.59513 0.00001 0.00000 -0.00001 -0.00001 1.59512 A15 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59513 0.00001 0.00000 -0.00001 -0.00001 1.59512 A18 1.76348 0.00004 0.00000 0.00058 0.00058 1.76406 A19 2.07446 -0.00001 0.00000 -0.00008 -0.00008 2.07439 A20 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A21 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A22 2.12347 0.00009 0.00000 0.00032 0.00032 2.12379 A23 2.05034 -0.00005 0.00000 -0.00045 -0.00045 2.04989 A24 2.05036 -0.00005 0.00000 -0.00047 -0.00047 2.04989 A25 1.80412 -0.00002 0.00000 0.00030 0.00030 1.80442 A26 1.59492 -0.00001 0.00000 0.00020 0.00020 1.59513 A27 1.76306 0.00005 0.00000 0.00100 0.00100 1.76406 A28 2.07475 -0.00001 0.00000 -0.00036 -0.00036 2.07439 A29 2.08824 0.00000 0.00000 -0.00014 -0.00015 2.08810 A30 2.00192 0.00000 0.00000 -0.00027 -0.00027 2.00165 D1 1.13055 -0.00003 0.00000 -0.00041 -0.00041 1.13015 D2 -1.63951 0.00001 0.00000 0.00150 0.00150 -1.63800 D3 3.07097 0.00002 0.00000 0.00098 0.00098 3.07194 D4 0.30090 0.00006 0.00000 0.00289 0.00289 0.30379 D5 -0.60029 -0.00001 0.00000 -0.00071 -0.00071 -0.60100 D6 2.91283 0.00003 0.00000 0.00120 0.00120 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09696 0.00001 0.00000 0.00027 0.00027 -2.09669 D9 2.17032 0.00001 0.00000 0.00038 0.00038 2.17070 D10 -2.17032 -0.00001 0.00000 -0.00038 -0.00038 -2.17070 D11 2.01591 0.00000 0.00000 -0.00011 -0.00011 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09696 -0.00001 0.00000 -0.00027 -0.00027 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00000 0.00000 0.00011 0.00011 -2.01580 D16 -1.13071 0.00003 0.00000 0.00056 0.00056 -1.13015 D17 -3.07183 -0.00002 0.00000 -0.00011 -0.00011 -3.07194 D18 0.60048 0.00003 0.00000 0.00052 0.00052 0.60100 D19 1.63936 -0.00002 0.00000 -0.00136 -0.00136 1.63800 D20 -0.30176 -0.00006 0.00000 -0.00203 -0.00203 -0.30379 D21 -2.91264 -0.00001 0.00000 -0.00139 -0.00139 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 -0.00008 -0.00008 2.09669 D24 -2.17058 0.00000 0.00000 -0.00012 -0.00012 -2.17070 D25 2.17058 0.00000 0.00000 0.00012 0.00012 2.17070 D26 -2.01584 0.00000 0.00000 0.00004 0.00004 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00001 0.00000 0.00008 0.00008 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01584 0.00000 0.00000 -0.00004 -0.00004 2.01580 D31 1.13071 -0.00003 0.00000 -0.00056 -0.00056 1.13015 D32 -1.63936 0.00002 0.00000 0.00136 0.00136 -1.63800 D33 -0.60048 -0.00003 0.00000 -0.00052 -0.00052 -0.60100 D34 2.91264 0.00001 0.00000 0.00139 0.00139 2.91404 D35 3.07183 0.00002 0.00000 0.00011 0.00011 3.07194 D36 0.30176 0.00006 0.00000 0.00203 0.00203 0.30379 D37 -1.13055 0.00003 0.00000 0.00041 0.00041 -1.13015 D38 0.60029 0.00001 0.00000 0.00071 0.00071 0.60100 D39 -3.07097 -0.00002 0.00000 -0.00098 -0.00098 -3.07194 D40 1.63951 -0.00001 0.00000 -0.00150 -0.00150 1.63800 D41 -2.91283 -0.00003 0.00000 -0.00120 -0.00120 -2.91404 D42 -0.30090 -0.00006 0.00000 -0.00289 -0.00289 -0.30379 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001728 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-5.228122D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1407 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3685 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6476 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.8741 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.016 -DE/DX = 0.0001 ! ! A5 A(6,1,8) 91.3822 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.7018 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6661 -DE/DX = 0.0001 ! ! A8 A(1,2,9) 117.4772 -DE/DX = -0.0001 ! ! A9 A(3,2,9) 117.4758 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3856 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.6455 -DE/DX = 0.0 ! ! A12 A(2,3,11) 118.8579 -DE/DX = 0.0 ! ! A13 A(4,3,10) 101.0399 -DE/DX = 0.0 ! ! A14 A(4,3,11) 91.3944 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6923 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3856 -DE/DX = 0.0 ! ! A17 A(3,4,12) 91.3944 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.0399 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.8579 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.6455 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6923 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6661 -DE/DX = 0.0001 ! ! A23 A(4,5,14) 117.4758 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4772 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.3685 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.3822 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.016 -DE/DX = 0.0001 ! ! A28 A(5,6,15) 118.8741 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6476 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.7018 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.776 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -93.9369 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9534 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 17.2405 -DE/DX = 0.0001 ! ! D5 D(8,1,2,3) -34.394 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 166.893 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -120.1467 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.3502 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3502 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.5032 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 120.1467 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.5032 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7847 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -176.0029 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 34.4047 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 93.9285 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -17.2898 -DE/DX = -0.0001 ! ! D21 D(9,2,3,11) -166.8821 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 120.1361 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.3648 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 124.3648 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -115.4991 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -120.1361 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 115.4991 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7847 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.9285 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -34.4047 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 166.8821 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.0029 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 17.2898 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.776 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 34.394 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -175.9534 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.9369 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -166.893 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -17.2405 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|KK2311|28-Nov-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.4945439983,-1.2976456773,-1.2465576857|C,- 1.7985445451,0.002949351,-1.5988613411|C,-1.7050474597,1.0407661384,-0 .6918163917|C,-3.1970606558,0.5612180463,0.7651642069|C,-3.7365556705, -0.6199469746,0.2936451172|C,-2.9871699973,-1.7773907304,0.2110213271| H,-1.6407029291,-2.0887299855,-1.9579908811|H,-0.7077389117,-1.4722872 067,-0.5363717706|H,-2.4292425672,0.1501135276,-2.4586210974|H,-2.0106 1831,2.0286823892,-0.9816062714|H,-0.9310522234,1.010674378,0.05249332 57|H,-2.4595185867,0.5194098702,1.545071168|H,-3.7894141593,1.45695945 95,0.7554232991|H,-4.6163422257,-0.5528423653,-0.322874726|H,-2.236499 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:28:26 2013.