Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4076. 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. 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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 27-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_alt ered_geometry.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=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=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ----------------------------- Boat_TS_QST2_Altered_Geometry ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.22713 -2.05314 1.77856 C -0.32956 -1.11607 1.55816 C -0.5115 0.04525 0.61223 C 0.57634 -0.29365 -0.44327 C 1.12529 -1.56931 0.14655 C 1.03174 -2.75686 -0.41316 H -1.042 -2.86778 2.4525 H 0.62188 -1.16027 2.06075 H 1.60818 -1.46754 1.10377 H 0.55779 -2.89789 -1.3673 H 1.42779 -3.63721 0.05612 H -2.18748 -2.04264 1.29637 H -0.31645 1.00389 1.08262 H -1.50586 0.08531 0.18059 H 0.15892 -0.43333 -1.43469 H 1.32083 0.49382 -0.50598 ------------------ Boat_TS_First_QST2 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57634 -0.29365 -0.44327 C 1.12529 -1.56931 0.14655 C 1.03174 -2.75686 -0.41316 C -1.22713 -2.05314 1.77856 C -0.32956 -1.11607 1.55816 C -0.5115 0.04525 0.61223 H 1.32083 0.49382 -0.50598 H 1.60818 -1.46754 1.10377 H 0.62188 -1.16027 2.06075 H -1.50586 0.08531 0.18059 H -0.31645 1.00389 1.08262 H 0.15892 -0.43333 -1.43469 H 1.42779 -3.63721 0.05612 H 0.55779 -2.89789 -1.3673 H -2.18748 -2.04264 1.29637 H -1.042 -2.86778 2.4525 Iteration 1 RMS(Cart)= 0.07173457 RMS(Int)= 0.62639935 Iteration 2 RMS(Cart)= 0.04808547 RMS(Int)= 0.62386501 Iteration 3 RMS(Cart)= 0.04612096 RMS(Int)= 0.62423861 Iteration 4 RMS(Cart)= 0.04102332 RMS(Int)= 0.62747305 Iteration 5 RMS(Cart)= 0.03684258 RMS(Int)= 0.63279872 Iteration 6 RMS(Cart)= 0.03350580 RMS(Int)= 0.63904195 Iteration 7 RMS(Cart)= 0.03183855 RMS(Int)= 0.64371725 Iteration 8 RMS(Cart)= 0.00316463 RMS(Int)= 0.64572568 Iteration 9 RMS(Cart)= 0.00123624 RMS(Int)= 0.64647554 Iteration 10 RMS(Cart)= 0.00046721 RMS(Int)= 0.64675343 Iteration 11 RMS(Cart)= 0.00017945 RMS(Int)= 0.64685652 Iteration 12 RMS(Cart)= 0.00007074 RMS(Int)= 0.64689488 Iteration 13 RMS(Cart)= 0.00002888 RMS(Int)= 0.64690921 Iteration 14 RMS(Cart)= 0.00001228 RMS(Int)= 0.64691460 Iteration 15 RMS(Cart)= 0.00000544 RMS(Int)= 0.64691664 Iteration 16 RMS(Cart)= 0.00000250 RMS(Int)= 0.64691742 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691772 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691784 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.64691788 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691790 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691791 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691791 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691791 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691792 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691792 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691792 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691792 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6645 0.1820 0.1773 0.9739 2 6.0946 4.5479 -1.5798 -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 4.4818 1.5798 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 1.1195 1.4264 0.3129 0.3069 0.9808 18 2.1269 2.1094 -0.0797 -0.0175 0.2191 19 2.1262 2.0908 -0.0783 -0.0354 0.4527 20 1.7115 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 0.9801 25 2.0161 2.0516 0.0364 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 0.1059 1.3525 29 1.9405 1.9078 -0.1145 -0.0327 0.2857 30 1.9603 1.9182 -0.0302 -0.0421 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 -0.0421 1.3914 34 1.9405 1.9078 -0.1145 -0.0327 0.2857 35 1.9697 2.0756 0.0783 0.1059 1.3525 36 1.9675 2.0945 0.0797 0.1270 1.5935 37 1.8802 1.9461 0.0749 0.0659 0.8796 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 -0.0364 -0.0356 0.9801 41 1.1195 1.4264 0.3129 0.3069 0.9808 42 1.8998 1.9248 0.0302 0.0250 0.8268 43 1.7115 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 0.2191 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 0.1636 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 -0.0201 -0.0607 -0.0326 -0.0406 1.2439 52 3.1409 3.0932 -0.0330 -0.0476 1.4432 53 0.0000 0.0000 0.0000 0.0000 54 -2.0417 -2.0732 -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 0.9629 63 2.2206 2.5556 -2.6731 0.3351 -0.1253 64 0.0854 0.0530 -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 -0.0521 71 2.0819 2.0808 0.0201 -0.0010 -0.0521 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 -0.1636 -0.1642 1.0037 79 -0.0854 -0.0530 0.0326 0.0324 0.9913 80 3.0749 3.1009 0.0330 0.0260 0.7892 81 -2.2206 -2.5556 2.6731 -0.3351 -0.1253 82 0.9397 0.5983 -0.4681 -0.3414 0.7293 83 -1.6728 -1.8363 -0.1639 -0.1634 0.9972 84 0.0201 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 -3.1409 -3.0932 0.0330 0.0476 1.4431 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 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.4066 3.2251 1.5532 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0794 1.0734 1.0855 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0797 1.0747 1.0847 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.4148 1.5088 1.3162 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R7 R(3,4) 2.3716 1.5532 3.2251 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0794 1.0855 1.0734 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0797 1.0847 1.0747 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.4148 1.5088 1.3162 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0797 1.0847 1.0747 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0794 1.0855 1.0734 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.41 1.3162 1.5088 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0797 1.0747 1.0847 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0794 1.0734 1.0855 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 81.7279 64.1452 100.0 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 120.8617 121.8622 112.7302 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 119.7946 121.8248 112.8565 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 98.9508 98.0641 111.1824 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 110.2826 108.8507 112.3143 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 115.12 116.3126 107.7302 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 124.812 124.8021 124.8019 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 117.6361 119.6773 115.5119 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 117.5483 115.5121 119.6776 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 82.4715 100.0 64.1453 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 120.0059 112.7303 121.8622 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 118.9214 112.8565 121.8248 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 109.3088 111.1824 98.0645 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 109.9049 112.3142 108.8511 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 111.5044 107.7302 116.3125 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 82.4715 100.0 64.1452 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 109.9047 112.3143 108.8507 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 109.3086 111.1824 98.0641 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 118.9215 112.8565 121.8248 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 120.0059 112.7302 121.8622 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 111.5046 107.7302 116.3126 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 124.812 124.8019 124.8021 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 117.548 115.5119 119.6773 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 117.6364 119.6776 115.5121 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 81.7279 64.1453 100.0 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 110.2828 108.8511 112.3142 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 98.9511 98.0645 111.1824 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 119.7946 121.8248 112.8565 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 120.8617 121.8622 112.7303 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 115.1199 116.3125 107.7302 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 105.2094 95.8447 114.6276 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -74.0828 -83.0453 -64.3033 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -159.2659 179.088 -127.2292 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 21.442 0.198 53.8399 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) -3.4782 -1.1523 -4.8921 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) 177.2296 179.9577 176.177 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 0.0001 0.0002 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) -118.7884 -116.9836 -119.9147 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) 120.1226 121.5871 119.2825 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -120.1225 -121.587 -119.2823 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) 121.089 121.4292 120.803 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) 0.0001 -0.0001 0.0002 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) 118.7887 116.984 119.9148 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) 0.0001 0.0002 0.0001 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) -121.0888 -121.429 -120.8028 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -105.5843 -114.6278 -95.8447 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 146.4266 127.2289 -179.0886 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 3.0383 4.8917 1.1527 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 73.7084 64.3036 83.0448 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -34.2807 -53.8397 -0.1991 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) -177.6689 -176.1769 -179.9578 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) 0.0001 0.0 0.0002 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) 118.0965 119.9148 116.984 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) -119.2222 -119.2823 -121.587 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) 119.2224 119.2825 121.5871 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) -122.6812 -120.8028 -121.429 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) 0.0001 0.0002 -0.0001 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) -118.0962 -119.9147 -116.9836 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 0.0001 0.0001 0.0002 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) 122.6814 120.803 121.4292 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 105.5841 114.6276 95.8447 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -73.7086 -64.3033 -83.0453 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -3.0384 -4.8921 -1.1523 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) 177.6689 176.177 179.9577 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -146.427 -127.2292 179.088 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 34.2803 53.8399 0.198 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -105.2095 -95.8447 -114.6278 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) 3.4783 1.1527 4.8917 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 159.2655 -179.0886 127.2289 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 74.0826 83.0448 64.3036 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) -177.2296 -179.9578 -176.1769 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -21.4424 -0.1991 -53.8397 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998534 -2.252840 1.476089 2 6 0 -0.300729 -1.027949 1.503473 3 6 0 -0.758662 0.175752 0.917785 4 6 0 0.902441 -0.341741 -0.693932 5 6 0 1.100714 -1.464549 0.143693 6 6 0 0.687074 -2.777969 -0.159413 7 1 0 -0.783021 -3.029061 2.194566 8 1 0 0.656285 -1.009154 1.996999 9 1 0 1.594339 -1.301389 1.086831 10 1 0 0.229264 -2.989404 -1.114119 11 1 0 1.137848 -3.627483 0.330795 12 1 0 -1.980639 -2.300940 1.030092 13 1 0 -0.525473 1.123390 1.379065 14 1 0 -1.731873 0.191859 0.450497 15 1 0 0.444156 -0.486050 -1.660838 16 1 0 1.635610 0.450136 -0.717765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409979 0.000000 3 C 2.503458 1.414790 0.000000 4 C 3.460490 2.597516 2.371643 0.000000 5 C 2.608356 2.000916 2.597516 1.414788 0.000000 6 C 2.406638 2.608356 3.460489 2.503458 1.409980 7 H 1.079432 2.171328 3.449868 4.290209 3.194094 8 H 2.134602 1.076939 2.137939 2.783369 1.959501 9 H 2.789224 1.959501 2.783368 2.137935 1.076939 10 H 2.959593 3.313606 3.888810 2.764026 2.160254 11 H 2.786658 3.194097 4.290210 3.449867 2.171328 12 H 1.079702 2.160253 2.764027 3.888813 3.313607 13 H 3.410591 2.166621 1.079432 2.912535 3.296674 14 H 2.750669 2.155195 1.079702 2.921311 3.295659 15 H 3.878558 3.295660 2.921309 1.079702 2.155194 16 H 4.365523 3.296671 2.912533 1.079432 2.166620 6 7 8 9 10 6 C 0.000000 7 H 2.786655 0.000000 8 H 2.789223 2.488103 0.000000 9 H 2.134606 3.140663 1.339310 0.000000 10 H 1.079702 3.460302 3.712517 3.091440 0.000000 11 H 1.079432 2.742533 3.140665 2.488109 1.822209 12 H 2.959590 1.822210 3.091438 3.712518 3.155201 13 H 4.365523 4.239602 2.515182 3.233970 4.868333 14 H 3.878554 3.783705 3.088268 3.701135 4.051483 15 H 2.750669 4.778808 3.701136 3.088266 2.571354 16 H 3.410593 5.141620 3.233967 2.515177 3.737023 11 12 13 14 15 11 H 0.000000 12 H 3.460302 0.000000 13 H 5.141624 3.737021 0.000000 14 H 4.778807 2.571354 1.784766 0.000000 15 H 3.783704 4.051489 3.573721 3.106831 0.000000 16 H 4.239602 4.868334 3.085489 3.573722 1.784767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203328 1.247311 -0.199757 2 6 0 1.000458 0.001072 0.427755 3 6 0 1.185813 -1.256079 -0.194213 4 6 0 -1.185831 -1.256064 -0.194210 5 6 0 -1.000458 0.001085 0.427755 6 6 0 -1.203310 1.247327 -0.199760 7 1 0 1.371278 2.140040 0.383340 8 1 0 0.669655 0.005789 1.452618 9 1 0 -0.669655 0.005795 1.452618 10 1 0 -1.577591 1.283771 -1.211858 11 1 0 -1.371255 2.140058 0.383335 12 1 0 1.577609 1.283753 -1.211855 13 1 0 1.542733 -2.096093 0.382119 14 1 0 1.553406 -1.287486 -1.208928 15 1 0 -1.553425 -1.287468 -1.208925 16 1 0 -1.542756 -2.096074 0.382124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3210738 3.9208382 2.3855703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6559940729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724320. 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) = -231.440235451 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700565. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-02 8.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 5.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 3.59D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17381 -11.17355 -11.17309 -11.17240 -11.16905 Alpha occ. eigenvalues -- -11.16819 -1.11053 -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 -- -0.45372 -0.27213 -0.24860 Alpha virt. eigenvalues -- 0.10733 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 0.82514 0.85922 0.95222 Alpha virt. eigenvalues -- 0.96849 0.98171 1.02393 1.03004 1.04023 Alpha virt. eigenvalues -- 1.04679 1.07243 1.11023 1.16494 1.23108 Alpha virt. eigenvalues -- 1.23359 1.26078 1.26844 1.31678 1.32260 Alpha virt. eigenvalues -- 1.36000 1.36222 1.36977 1.37552 1.38241 Alpha virt. eigenvalues -- 1.45051 1.45669 1.60612 1.62653 1.73078 Alpha virt. eigenvalues -- 1.77818 1.83153 2.06946 2.13524 2.38693 Alpha virt. eigenvalues -- 3.02369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280807 0.497627 -0.074948 -0.004462 -0.064066 -0.008815 2 C 0.497627 5.854303 0.439578 -0.060034 -0.503004 -0.064066 3 C -0.074948 0.439578 5.259151 0.071847 -0.060034 -0.004462 4 C -0.004462 -0.060034 0.071847 5.259151 0.439578 -0.074948 5 C -0.064066 -0.503004 -0.060034 0.439578 5.854303 0.497628 6 C -0.008815 -0.064066 -0.004462 -0.074948 0.497628 5.280807 7 H 0.391561 -0.049198 0.002067 -0.000028 0.000877 -0.001289 8 H -0.044338 0.420222 -0.044152 0.001357 -0.039442 0.001744 9 H 0.001744 -0.039442 0.001357 -0.044153 0.420222 -0.044338 10 H -0.000455 0.001139 0.000110 0.000304 -0.051939 0.396123 11 H -0.001289 0.000877 -0.000028 0.002067 -0.049197 0.391561 12 H 0.396124 -0.051939 0.000304 0.000110 0.001139 -0.000455 13 H 0.002041 -0.048459 0.390939 -0.002178 0.000393 -0.000015 14 H 0.000058 -0.053776 0.394338 -0.001666 0.001309 0.000178 15 H 0.000178 0.001309 -0.001666 0.394338 -0.053776 0.000058 16 H -0.000015 0.000393 -0.002178 0.390939 -0.048459 0.002041 7 8 9 10 11 12 1 C 0.391561 -0.044338 0.001744 -0.000455 -0.001289 0.396124 2 C -0.049198 0.420222 -0.039442 0.001139 0.000877 -0.051939 3 C 0.002067 -0.044152 0.001357 0.000110 -0.000028 0.000304 4 C -0.000028 0.001357 -0.044153 0.000304 0.002067 0.000110 5 C 0.000877 -0.039442 0.420222 -0.051939 -0.049197 0.001139 6 C -0.001289 0.001744 -0.044338 0.396123 0.391561 -0.000455 7 H 0.464649 -0.000882 0.000127 0.000004 -0.000125 -0.023689 8 H -0.000882 0.481832 -0.020588 -0.000069 0.000127 0.001970 9 H 0.000127 -0.020588 0.481832 0.001970 -0.000882 -0.000069 10 H 0.000004 -0.000069 0.001970 0.465548 -0.023689 -0.000148 11 H -0.000125 0.000127 -0.000882 -0.023689 0.464649 0.000004 12 H -0.023689 0.001970 -0.000069 -0.000148 0.000004 0.465548 13 H -0.000052 -0.001777 0.000102 0.000001 0.000000 -0.000002 14 H 0.000024 0.002177 -0.000072 -0.000016 0.000001 0.001579 15 H 0.000001 -0.000072 0.002177 0.001579 0.000024 -0.000016 16 H 0.000000 0.000102 -0.001777 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002041 0.000058 0.000178 -0.000015 2 C -0.048459 -0.053776 0.001309 0.000393 3 C 0.390939 0.394338 -0.001666 -0.002178 4 C -0.002178 -0.001666 0.394338 0.390939 5 C 0.000393 0.001309 -0.053776 -0.048459 6 C -0.000015 0.000178 0.000058 0.002041 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001777 0.002177 -0.000072 0.000102 9 H 0.000102 -0.000072 0.002177 -0.001777 10 H 0.000001 -0.000016 0.001579 -0.000002 11 H 0.000000 0.000001 0.000024 -0.000052 12 H -0.000002 0.001579 -0.000016 0.000001 13 H 0.473312 -0.028536 0.000009 -0.000111 14 H -0.028536 0.476664 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476663 -0.028535 16 H -0.000111 0.000009 -0.028535 0.473312 Mulliken charges: 1 1 C -0.371751 2 C -0.345530 3 C -0.372221 4 C -0.372221 5 C -0.345530 6 C -0.371752 7 H 0.215953 8 H 0.241792 9 H 0.241792 10 H 0.209540 11 H 0.215953 12 H 0.209540 13 H 0.214333 14 H 0.207885 15 H 0.207885 16 H 0.214333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053741 2 C -0.103739 3 C 0.049997 4 C 0.049998 5 C -0.103739 6 C 0.053741 APT charges: 1 1 C -0.993660 2 C -0.367810 3 C -1.069217 4 C -1.069216 5 C -0.367810 6 C -0.993662 7 H 0.555376 8 H 0.363827 9 H 0.363827 10 H 0.463773 11 H 0.555377 12 H 0.463773 13 H 0.581508 14 H 0.466203 15 H 0.466202 16 H 0.581508 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025488 2 C -0.003983 3 C -0.021506 4 C -0.021505 5 C -0.003983 6 C 0.025488 Electronic spatial extent (au): = 591.8325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1644 Z= 0.3100 Tot= 0.3509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0893 YY= -36.9533 ZZ= -36.6454 XY= 0.0000 XZ= 0.0000 YZ= -0.0980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1933 YY= 1.9427 ZZ= 2.2506 XY= 0.0000 XZ= 0.0000 YZ= -0.0980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 2.4443 ZZZ= -0.1744 XYY= 0.0000 XXY= -2.2160 XXZ= -5.9747 XZZ= 0.0000 YZZ= 0.2191 YYZ= 2.8325 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.4451 YYYY= -330.2608 ZZZZ= -91.0002 XXXY= 0.0005 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.5888 ZZZX= 0.0000 ZZZY= -0.2387 XXYY= -104.4523 XXZZ= -74.8026 YYZZ= -71.6455 XXYZ= -1.2865 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.286559940729D+02 E-N=-9.952612654140D+02 KE= 2.310944384405D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.201 0.000 105.104 0.000 -2.286 48.306 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009103844 0.056613027 0.015454130 2 6 -0.136822719 0.009829780 0.096194015 3 6 0.002622052 -0.028369254 0.011759574 4 6 0.002572329 -0.028353117 0.011806782 5 6 0.091993842 -0.061455545 -0.125820265 6 6 0.032188382 0.049422464 -0.006943265 7 1 0.009386908 0.000531554 -0.010139237 8 1 -0.042980879 0.010987052 0.030692508 9 1 0.031764726 -0.012299496 -0.041830952 10 1 -0.003190083 0.003931065 0.005828708 11 1 -0.009312472 0.006356912 0.008004592 12 1 0.006690031 0.000852993 -0.003757537 13 1 0.016078324 -0.003742654 -0.009264526 14 1 0.005433365 -0.006050494 -0.004329001 15 1 -0.005867651 -0.002529663 0.006636227 16 1 -0.009659999 0.004275377 0.015708245 ------------------------------------------------------------------- Cartesian Forces: Max 0.136822719 RMS 0.038811116 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104962706 RMS 0.031767607 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.13816 -0.04704 -0.03419 -0.02176 0.01250 Eigenvalues --- 0.01552 0.01663 0.02424 0.02506 0.02548 Eigenvalues --- 0.02817 0.02836 0.03176 0.03269 0.03450 Eigenvalues --- 0.05653 0.05921 0.06101 0.06135 0.06157 Eigenvalues --- 0.07090 0.07450 0.07574 0.12967 0.13348 Eigenvalues --- 0.13814 0.13856 0.26691 0.35849 0.36406 Eigenvalues --- 0.37761 0.38021 0.38165 0.38257 0.38497 Eigenvalues --- 0.38754 0.38894 0.38913 0.38946 0.41152 Eigenvalues --- 0.45412 0.685211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D4 1 0.57843 -0.57843 -0.16711 0.16711 -0.16667 D42 D36 D20 D35 D17 1 0.16667 0.16352 -0.16352 0.16325 -0.16325 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06664 -0.06664 0.01838 -0.13816 2 R2 -0.57843 0.57843 0.00000 -0.04704 3 R3 0.00420 -0.00420 -0.01743 -0.03419 4 R4 0.00349 -0.00349 0.00000 -0.02176 5 R5 -0.06664 0.06664 0.00000 0.01250 6 R6 0.00000 0.00000 -0.00370 0.01552 7 R7 0.57843 -0.57843 0.00000 0.01663 8 R8 -0.00420 0.00420 0.00706 0.02424 9 R9 -0.00349 0.00349 0.00000 0.02506 10 R10 -0.06665 0.06665 0.00000 0.02548 11 R11 -0.00349 0.00349 0.00000 0.02817 12 R12 -0.00420 0.00420 0.00032 0.02836 13 R13 0.06664 -0.06664 -0.01598 0.03176 14 R14 0.00000 0.00000 0.00000 0.03269 15 R15 0.00349 -0.00349 0.00000 0.03450 16 R16 0.00420 -0.00420 0.00198 0.05653 17 A1 0.11296 -0.11296 0.00000 0.05921 18 A2 -0.01872 0.01872 0.00710 0.06101 19 A3 -0.02507 0.02507 -0.00139 0.06135 20 A4 0.03635 -0.03635 0.00000 0.06157 21 A5 0.00801 -0.00801 -0.00104 0.07090 22 A6 -0.02087 0.02087 0.00000 0.07450 23 A7 0.00007 -0.00007 0.00541 0.07574 24 A8 -0.01328 0.01328 -0.00044 0.12967 25 A9 0.01321 -0.01321 0.00000 0.13348 26 A10 -0.11277 0.11277 -0.01661 0.13814 27 A11 0.03856 -0.03856 0.00000 0.13856 28 A12 0.02992 -0.02992 0.00449 0.26691 29 A13 -0.03850 0.03850 0.00000 0.35849 30 A14 -0.00908 0.00908 0.02491 0.36406 31 A15 0.02868 -0.02868 0.00000 0.37761 32 A16 -0.11277 0.11277 0.00000 0.38021 33 A17 -0.00908 0.00908 -0.00017 0.38165 34 A18 -0.03850 0.03850 0.00000 0.38257 35 A19 0.02992 -0.02992 -0.00167 0.38497 36 A20 0.03857 -0.03857 0.00000 0.38754 37 A21 0.02868 -0.02868 -0.00177 0.38894 38 A22 0.00007 -0.00007 0.00000 0.38913 39 A23 0.01321 -0.01321 0.00098 0.38946 40 A24 -0.01328 0.01328 0.00000 0.41152 41 A25 0.11296 -0.11296 -0.02242 0.45412 42 A26 0.00801 -0.00801 0.14136 0.68521 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 -0.01420 0.01420 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 0.16325 -0.16325 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 -0.05727 0.05727 0.000001000.00000 79 D33 0.01272 -0.01272 0.000001000.00000 80 D34 0.01245 -0.01245 0.000001000.00000 81 D35 -0.16325 0.16325 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 -0.05631 0.05631 0.000001000.00000 87 D41 0.01464 -0.01464 0.000001000.00000 88 D42 -0.16667 0.16667 0.000001000.00000 RFO step: Lambda0=2.403154933D-03 Lambda=-5.24082297D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.08648929 RMS(Int)= 0.00644012 Iteration 2 RMS(Cart)= 0.00673292 RMS(Int)= 0.00280742 Iteration 3 RMS(Cart)= 0.00007869 RMS(Int)= 0.00280706 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00280706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66447 -0.07798 0.00000 0.00959 0.01191 2.67639 R2 4.54789 0.10496 0.00000 -0.04685 -0.04521 4.50267 R3 2.03983 -0.00526 0.00000 -0.00277 -0.00277 2.03706 R4 2.04034 -0.00457 0.00000 -0.00507 -0.00507 2.03527 R5 2.67357 -0.05018 0.00000 -0.02700 -0.02229 2.65128 R6 2.03512 -0.02394 0.00000 0.01184 0.01184 2.04696 R7 4.48176 0.08134 0.00000 0.00676 0.00511 4.48687 R8 2.03983 -0.00377 0.00000 -0.00175 -0.00175 2.03808 R9 2.04034 -0.00311 0.00000 -0.00629 -0.00629 2.03406 R10 2.67356 -0.05018 0.00000 0.00474 0.00035 2.67392 R11 2.04034 -0.00311 0.00000 -0.00025 -0.00025 2.04010 R12 2.03983 -0.00377 0.00000 -0.00442 -0.00442 2.03541 R13 2.66448 -0.07798 0.00000 -0.05079 -0.05348 2.61100 R14 2.03512 -0.02394 0.00000 -0.00972 -0.00972 2.02540 R15 2.04034 -0.00457 0.00000 -0.00024 -0.00024 2.04010 R16 2.03983 -0.00526 0.00000 -0.00209 -0.00209 2.03774 A1 1.42642 0.03633 0.00000 0.13780 0.14612 1.57254 A2 2.10943 -0.00263 0.00000 -0.00075 -0.00263 2.10680 A3 2.09081 -0.00642 0.00000 -0.02477 -0.02345 2.06736 A4 1.72702 0.01321 0.00000 0.00062 -0.00695 1.72006 A5 1.92480 -0.04796 0.00000 -0.11010 -0.10909 1.81570 A6 2.00922 0.00780 0.00000 0.01334 0.01229 2.02152 A7 2.17838 0.04623 0.00000 -0.10440 -0.10781 2.07057 A8 2.05314 -0.02356 0.00000 0.10209 0.09901 2.15215 A9 2.05160 -0.02294 0.00000 0.00094 -0.00018 2.05142 A10 1.43940 0.04235 0.00000 0.01702 0.02927 1.46867 A11 2.09450 -0.00826 0.00000 -0.02198 -0.02466 2.06984 A12 2.07557 -0.00936 0.00000 0.04111 0.03927 2.11484 A13 1.90780 0.00814 0.00000 -0.00091 -0.00413 1.90366 A14 1.91820 -0.04764 0.00000 -0.08766 -0.09223 1.82597 A15 1.94612 0.01423 0.00000 0.02369 0.02375 1.96987 A16 1.43940 0.04235 0.00000 0.03907 0.03685 1.47625 A17 1.91820 -0.04764 0.00000 0.00359 0.00431 1.92251 A18 1.90780 0.00814 0.00000 -0.04775 -0.04670 1.86110 A19 2.07557 -0.00936 0.00000 -0.05325 -0.05283 2.02274 A20 2.09450 -0.00826 0.00000 0.03669 0.03802 2.13252 A21 1.94612 0.01423 0.00000 0.01815 0.01760 1.96372 A22 2.17838 0.04623 0.00000 -0.00339 -0.00279 2.17559 A23 2.05160 -0.02294 0.00000 0.05236 0.05196 2.10356 A24 2.05314 -0.02356 0.00000 -0.04921 -0.04964 2.00350 A25 1.42642 0.03633 0.00000 -0.06222 -0.06124 1.36518 A26 1.92480 -0.04796 0.00000 0.02179 0.02225 1.94705 A27 1.72702 0.01321 0.00000 0.01428 0.01334 1.74036 A28 2.09081 -0.00642 0.00000 0.01056 0.01235 2.10316 A29 2.10943 -0.00263 0.00000 0.00930 0.00716 2.11659 A30 2.00922 0.00780 0.00000 -0.00828 -0.00855 2.00067 D1 1.83625 -0.06547 0.00000 -0.15921 -0.15351 1.68274 D2 -1.29299 -0.03885 0.00000 -0.02468 -0.01809 -1.31108 D3 -2.77971 -0.02850 0.00000 -0.07763 -0.07504 -2.85475 D4 0.37423 -0.00188 0.00000 0.05690 0.06039 0.43462 D5 -0.06071 -0.03008 0.00000 -0.10778 -0.10773 -0.16844 D6 3.09324 -0.00346 0.00000 0.02675 0.02770 3.12094 D7 0.00000 0.00000 0.00000 -0.02389 -0.01817 -0.01817 D8 -2.07325 -0.00379 0.00000 -0.01469 -0.01078 -2.08403 D9 2.09654 -0.00013 0.00000 -0.02163 -0.01768 2.07886 D10 -2.09653 0.00013 0.00000 -0.03655 -0.03544 -2.13197 D11 2.11340 -0.00365 0.00000 -0.02735 -0.02805 2.08535 D12 0.00000 0.00000 0.00000 -0.03429 -0.03495 -0.03495 D13 2.07325 0.00379 0.00000 -0.00731 -0.00681 2.06644 D14 0.00000 0.00000 0.00000 0.00188 0.00057 0.00058 D15 -2.11340 0.00365 0.00000 -0.00505 -0.00633 -2.11972 D16 -1.84279 0.06269 0.00000 0.17571 0.17332 -1.66947 D17 2.55563 0.02978 0.00000 0.16823 0.16343 2.71906 D18 0.05303 0.03058 0.00000 0.08656 0.08506 0.13809 D19 1.28646 0.03608 0.00000 0.04194 0.04644 1.33290 D20 -0.59831 0.00318 0.00000 0.03446 0.03655 -0.56176 D21 -3.10091 0.00398 0.00000 -0.04721 -0.04182 3.14045 D22 0.00000 0.00000 0.00000 0.11793 0.11725 0.11726 D23 2.06117 0.00236 0.00000 0.07469 0.07413 2.13530 D24 -2.08082 -0.00548 0.00000 0.06835 0.06860 -2.01222 D25 2.08082 0.00548 0.00000 0.10015 0.10060 2.18142 D26 -2.14119 0.00784 0.00000 0.05691 0.05747 -2.08372 D27 0.00000 0.00000 0.00000 0.05057 0.05194 0.05194 D28 -2.06117 -0.00236 0.00000 0.07220 0.07130 -1.98987 D29 0.00000 0.00000 0.00000 0.02896 0.02817 0.02817 D30 2.14119 -0.00784 0.00000 0.02262 0.02264 2.16383 D31 1.84279 -0.06269 0.00000 0.00206 -0.00002 1.84277 D32 -1.28646 -0.03608 0.00000 0.02618 0.02472 -1.26174 D33 -0.05303 -0.03058 0.00000 -0.02059 -0.02047 -0.07350 D34 3.10091 -0.00398 0.00000 0.00352 0.00427 3.10518 D35 -2.55563 -0.02978 0.00000 -0.02930 -0.03013 -2.58577 D36 0.59830 -0.00318 0.00000 -0.00518 -0.00540 0.59291 D37 -1.83625 0.06547 0.00000 0.00578 0.00426 -1.83200 D38 0.06071 0.03008 0.00000 -0.00322 -0.00381 0.05690 D39 2.77971 0.02850 0.00000 0.02639 0.02559 2.80530 D40 1.29299 0.03885 0.00000 -0.01770 -0.01857 1.27441 D41 -3.09324 0.00346 0.00000 -0.02670 -0.02664 -3.11988 D42 -0.37424 0.00188 0.00000 0.00292 0.00276 -0.37148 Item Value Threshold Converged? Maximum Force 0.104963 0.000450 NO RMS Force 0.031768 0.000300 NO Maximum Displacement 0.338452 0.001800 NO RMS Displacement 0.087497 0.001200 NO Predicted change in Energy=-4.535087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919087 -2.199414 1.459270 2 6 0 -0.275896 -0.949066 1.628957 3 6 0 -0.781800 0.165762 0.943670 4 6 0 0.881469 -0.371843 -0.663203 5 6 0 1.087155 -1.523706 0.132448 6 6 0 0.674531 -2.797625 -0.208017 7 1 0 -0.740747 -3.008352 2.149068 8 1 0 0.664080 -0.830053 2.153947 9 1 0 1.564009 -1.446409 1.089202 10 1 0 0.201334 -2.984172 -1.160258 11 1 0 1.106542 -3.669079 0.257519 12 1 0 -1.862338 -2.224924 0.940042 13 1 0 -0.583885 1.148964 1.340309 14 1 0 -1.710328 0.112475 0.401838 15 1 0 0.426335 -0.540097 -1.627579 16 1 0 1.577424 0.450147 -0.673395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416283 0.000000 3 C 2.424613 1.402997 0.000000 4 C 3.329701 2.631859 2.374347 0.000000 5 C 2.498408 2.104200 2.646767 1.414976 0.000000 6 C 2.382713 2.773978 3.496991 2.476779 1.381682 7 H 1.077965 2.174227 3.395537 4.182301 3.100348 8 H 2.205480 1.083205 2.132367 2.862438 2.178670 9 H 2.621017 1.980892 2.850104 2.165982 1.071794 10 H 2.955184 3.485559 3.913458 2.744797 2.142132 11 H 2.776202 3.345213 4.329278 3.430766 2.149103 12 H 1.077020 2.149237 2.623540 3.678694 3.137424 13 H 3.367217 2.140072 1.078508 2.911045 3.375570 14 H 2.662528 2.165707 1.076376 2.843641 3.252010 15 H 3.753948 3.356399 2.927311 1.079572 2.121760 16 H 4.219123 3.270079 2.874319 1.077091 2.187657 6 7 8 9 10 6 C 0.000000 7 H 2.757403 0.000000 8 H 3.074137 2.592016 0.000000 9 H 2.073580 2.979074 1.524286 0.000000 10 H 1.079573 3.440892 3.979738 3.046583 0.000000 11 H 1.078327 2.725252 3.442714 2.416865 1.816202 12 H 2.842839 1.825779 3.130818 3.516844 3.040799 13 H 4.422272 4.238157 2.477082 3.378234 4.894101 14 H 3.811582 3.705734 3.097750 3.691053 3.960280 15 H 2.678281 4.660196 3.800071 3.081656 2.498503 16 H 3.402913 5.030053 3.235270 2.589180 3.731650 11 12 13 14 15 11 H 0.000000 12 H 3.371302 0.000000 13 H 5.219533 3.630121 0.000000 14 H 4.717599 2.403374 1.795525 0.000000 15 H 3.715751 3.830059 3.561156 3.018230 0.000000 16 H 4.249278 4.646628 3.035558 3.475552 1.793337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534005 1.549492 -0.215432 2 6 0 1.023165 0.416278 0.479122 3 6 0 1.609844 -0.622939 -0.258601 4 6 0 -0.552457 -1.597189 -0.145413 5 6 0 -0.929897 -0.365853 0.440681 6 6 0 -1.659023 0.617998 -0.199207 7 1 0 0.322199 2.467341 0.308686 8 1 0 0.851816 0.246065 1.535058 9 1 0 -0.624319 -0.121569 1.438524 10 1 0 -2.030665 0.460849 -1.200539 11 1 0 -2.177239 1.382259 0.357700 12 1 0 0.767307 1.649978 -1.262067 13 1 0 2.315221 -1.272241 0.235393 14 1 0 1.805359 -0.517091 -1.311766 15 1 0 -0.929953 -1.781311 -1.139935 16 1 0 -0.453548 -2.501002 0.432051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4845242 3.7934250 2.4120958 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8844798179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976795 0.004125 -0.016102 -0.213528 Ang= 24.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724355. 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) = -231.482168489 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017741894 0.043674108 0.027848836 2 6 -0.118291628 0.005504558 0.052289751 3 6 0.016906260 -0.013734695 0.016658776 4 6 -0.001410728 -0.029550104 0.011222915 5 6 0.072844991 -0.034714998 -0.101309008 6 6 0.012047067 0.025907258 -0.005049238 7 1 0.007554529 -0.000380447 -0.008584639 8 1 -0.031070049 0.002563028 0.017500984 9 1 0.022364649 -0.003823467 -0.027159500 10 1 -0.002410865 0.003206416 0.004839031 11 1 -0.007842047 0.005428560 0.007630814 12 1 0.005577147 0.000297122 -0.002134318 13 1 0.012637037 -0.000836563 -0.011236861 14 1 0.004330071 -0.006757326 -0.001655254 15 1 -0.004248587 0.001363090 0.004111574 16 1 -0.006729742 0.001853459 0.015026138 ------------------------------------------------------------------- Cartesian Forces: Max 0.118291628 RMS 0.029817608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073181935 RMS 0.023276208 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 --- -0.13655 -0.04019 -0.03226 -0.00360 0.01340 Eigenvalues --- 0.01516 0.01675 0.02412 0.02504 0.02552 Eigenvalues --- 0.02814 0.02828 0.03131 0.03273 0.03622 Eigenvalues --- 0.05648 0.05928 0.06091 0.06130 0.06156 Eigenvalues --- 0.07071 0.07441 0.07584 0.12889 0.13316 Eigenvalues --- 0.13816 0.14375 0.26682 0.35882 0.36392 Eigenvalues --- 0.37825 0.38020 0.38164 0.38260 0.38498 Eigenvalues --- 0.38753 0.38894 0.38925 0.38946 0.41135 Eigenvalues --- 0.45535 0.695091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D17 D35 1 0.57475 -0.57339 -0.17019 -0.17004 0.16951 D42 D3 D36 D39 D20 1 0.16814 -0.16782 0.16737 0.16668 -0.16593 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06974 -0.06974 0.01126 -0.13655 2 R2 -0.57475 0.57475 0.00619 -0.04019 3 R3 0.00407 -0.00407 -0.01687 -0.03226 4 R4 0.00328 -0.00328 0.00040 -0.00360 5 R5 -0.06432 0.06432 -0.00100 0.01340 6 R6 0.00043 -0.00043 -0.00303 0.01516 7 R7 0.57339 -0.57339 -0.00114 0.01675 8 R8 -0.00424 0.00424 -0.00653 0.02412 9 R9 -0.00370 0.00370 0.00005 0.02504 10 R10 -0.06880 0.06880 -0.00050 0.02552 11 R11 -0.00348 0.00348 -0.00033 0.02814 12 R12 -0.00433 0.00433 -0.00039 0.02828 13 R13 0.06082 -0.06082 0.01312 0.03131 14 R14 -0.00035 0.00035 -0.00115 0.03273 15 R15 0.00346 -0.00346 -0.00074 0.03622 16 R16 0.00410 -0.00410 -0.00118 0.05648 17 A1 0.12205 -0.12205 -0.00085 0.05928 18 A2 -0.02824 0.02824 0.00606 0.06091 19 A3 -0.02531 0.02531 -0.00116 0.06130 20 A4 0.03439 -0.03439 -0.00005 0.06156 21 A5 0.00692 -0.00692 -0.00021 0.07071 22 A6 -0.01934 0.01934 -0.00040 0.07441 23 A7 -0.00185 0.00185 0.00358 0.07584 24 A8 -0.01069 0.01069 -0.00031 0.12889 25 A9 0.01212 -0.01212 0.00134 0.13316 26 A10 -0.10575 0.10575 -0.00659 0.13816 27 A11 0.03614 -0.03614 -0.00673 0.14375 28 A12 0.02337 -0.02337 -0.00028 0.26682 29 A13 -0.04210 0.04210 0.00239 0.35882 30 A14 -0.01312 0.01312 0.01883 0.36392 31 A15 0.02650 -0.02650 -0.00281 0.37825 32 A16 -0.11428 0.11428 0.00028 0.38020 33 A17 -0.01453 0.01453 -0.00012 0.38164 34 A18 -0.03435 0.03435 -0.00063 0.38260 35 A19 0.03039 -0.03039 -0.00174 0.38498 36 A20 0.03902 -0.03902 0.00006 0.38753 37 A21 0.02885 -0.02885 -0.00150 0.38894 38 A22 -0.00106 0.00106 0.00161 0.38925 39 A23 0.01560 -0.01560 0.00032 0.38946 40 A24 -0.01459 0.01459 -0.00140 0.41135 41 A25 0.10392 -0.10392 -0.01339 0.45535 42 A26 0.01222 -0.01222 0.10312 0.69509 43 A27 0.03677 -0.03677 0.000001000.00000 44 A28 -0.02191 0.02191 0.000001000.00000 45 A29 -0.01466 0.01466 0.000001000.00000 46 A30 -0.02164 0.02164 0.000001000.00000 47 D1 0.05700 -0.05700 0.000001000.00000 48 D2 0.05938 -0.05938 0.000001000.00000 49 D3 0.16782 -0.16782 0.000001000.00000 50 D4 0.17019 -0.17019 0.000001000.00000 51 D5 -0.01583 0.01583 0.000001000.00000 52 D6 -0.01345 0.01345 0.000001000.00000 53 D7 0.00250 -0.00250 0.000001000.00000 54 D8 -0.00860 0.00860 0.000001000.00000 55 D9 -0.00974 0.00974 0.000001000.00000 56 D10 0.00642 -0.00642 0.000001000.00000 57 D11 -0.00468 0.00468 0.000001000.00000 58 D12 -0.00582 0.00582 0.000001000.00000 59 D13 0.01230 -0.01230 0.000001000.00000 60 D14 0.00119 -0.00119 0.000001000.00000 61 D15 0.00006 -0.00006 0.000001000.00000 62 D16 0.06753 -0.06753 0.000001000.00000 63 D17 0.17004 -0.17004 0.000001000.00000 64 D18 -0.01006 0.01006 0.000001000.00000 65 D19 0.06343 -0.06343 0.000001000.00000 66 D20 0.16593 -0.16593 0.000001000.00000 67 D21 -0.01416 0.01416 0.000001000.00000 68 D22 0.00650 -0.00650 0.000001000.00000 69 D23 -0.00341 0.00341 0.000001000.00000 70 D24 0.00173 -0.00173 0.000001000.00000 71 D25 0.00621 -0.00621 0.000001000.00000 72 D26 -0.00369 0.00369 0.000001000.00000 73 D27 0.00144 -0.00144 0.000001000.00000 74 D28 0.00845 -0.00845 0.000001000.00000 75 D29 -0.00145 0.00145 0.000001000.00000 76 D30 0.00368 -0.00368 0.000001000.00000 77 D31 -0.06038 0.06038 0.000001000.00000 78 D32 -0.05824 0.05824 0.000001000.00000 79 D33 0.00862 -0.00862 0.000001000.00000 80 D34 0.01076 -0.01076 0.000001000.00000 81 D35 -0.16951 0.16951 0.000001000.00000 82 D36 -0.16737 0.16737 0.000001000.00000 83 D37 -0.05918 0.05918 0.000001000.00000 84 D38 0.01288 -0.01288 0.000001000.00000 85 D39 -0.16668 0.16668 0.000001000.00000 86 D40 -0.06065 0.06065 0.000001000.00000 87 D41 0.01141 -0.01141 0.000001000.00000 88 D42 -0.16814 0.16814 0.000001000.00000 RFO step: Lambda0=9.219900284D-04 Lambda=-4.62612808D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.08234382 RMS(Int)= 0.00806360 Iteration 2 RMS(Cart)= 0.00826088 RMS(Int)= 0.00318730 Iteration 3 RMS(Cart)= 0.00015268 RMS(Int)= 0.00318629 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00318629 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00318629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67639 -0.05510 0.00000 -0.01175 -0.01597 2.66041 R2 4.50267 0.07318 0.00000 -0.10604 -0.10612 4.39655 R3 2.03706 -0.00396 0.00000 -0.00220 -0.00220 2.03486 R4 2.03527 -0.00386 0.00000 -0.00105 -0.00105 2.03422 R5 2.65128 -0.03699 0.00000 -0.00243 -0.00579 2.64549 R6 2.04696 -0.01820 0.00000 -0.00884 -0.00884 2.03812 R7 4.48687 0.05446 0.00000 -0.09019 -0.09018 4.39668 R8 2.03808 -0.00258 0.00000 -0.00315 -0.00315 2.03493 R9 2.03406 -0.00257 0.00000 -0.00153 -0.00153 2.03253 R10 2.67392 -0.04121 0.00000 0.00431 0.00791 2.68183 R11 2.04010 -0.00209 0.00000 -0.00497 -0.00497 2.03513 R12 2.03541 -0.00308 0.00000 -0.00121 -0.00121 2.03419 R13 2.61100 -0.04844 0.00000 -0.00269 0.00143 2.61243 R14 2.02540 -0.01457 0.00000 0.01251 0.01251 2.03790 R15 2.04010 -0.00377 0.00000 -0.00472 -0.00472 2.03538 R16 2.03774 -0.00423 0.00000 -0.00133 -0.00133 2.03641 A1 1.57254 0.02900 0.00000 0.03286 0.03460 1.60714 A2 2.10680 -0.00319 0.00000 0.02432 0.02320 2.13000 A3 2.06736 -0.00264 0.00000 -0.02967 -0.02917 2.03819 A4 1.72006 0.00918 0.00000 -0.00024 -0.00213 1.71793 A5 1.81570 -0.03768 0.00000 -0.01428 -0.01396 1.80174 A6 2.02152 0.00506 0.00000 -0.00228 -0.00208 2.01944 A7 2.07057 0.03039 0.00000 -0.06244 -0.06436 2.00622 A8 2.15215 -0.01858 0.00000 0.03104 0.02926 2.18142 A9 2.05142 -0.01480 0.00000 0.01818 0.01686 2.06828 A10 1.46867 0.03467 0.00000 0.02626 0.02875 1.49742 A11 2.06984 -0.00403 0.00000 0.02963 0.02840 2.09823 A12 2.11484 -0.00774 0.00000 -0.02536 -0.02432 2.09052 A13 1.90366 0.00307 0.00000 -0.04460 -0.04595 1.85771 A14 1.82597 -0.03709 0.00000 -0.02009 -0.02070 1.80527 A15 1.96987 0.01062 0.00000 0.01488 0.01428 1.98415 A16 1.47625 0.03026 0.00000 0.07622 0.08983 1.56609 A17 1.92251 -0.03448 0.00000 -0.07919 -0.08119 1.84133 A18 1.86110 0.00440 0.00000 -0.00963 -0.01722 1.84388 A19 2.02274 -0.00449 0.00000 -0.00395 -0.00546 2.01729 A20 2.13252 -0.00727 0.00000 -0.00999 -0.01153 2.12099 A21 1.96372 0.01001 0.00000 0.01937 0.01988 1.98360 A22 2.17559 0.03436 0.00000 -0.13393 -0.13945 2.03614 A23 2.10356 -0.01980 0.00000 0.07037 0.06672 2.17028 A24 2.00350 -0.01519 0.00000 0.05852 0.05537 2.05887 A25 1.36518 0.02845 0.00000 0.07630 0.09070 1.45588 A26 1.94705 -0.03488 0.00000 -0.09890 -0.10198 1.84507 A27 1.74036 0.00690 0.00000 0.02560 0.01835 1.75872 A28 2.10316 -0.00660 0.00000 -0.00451 -0.00494 2.09821 A29 2.11659 -0.00101 0.00000 -0.00323 -0.00613 2.11046 A30 2.00067 0.00692 0.00000 0.00616 0.00766 2.00834 D1 1.68274 -0.05324 0.00000 -0.07739 -0.07654 1.60619 D2 -1.31108 -0.02797 0.00000 0.02880 0.02942 -1.28165 D3 -2.85475 -0.02536 0.00000 -0.05524 -0.05435 -2.90910 D4 0.43462 -0.00010 0.00000 0.05095 0.05161 0.48624 D5 -0.16844 -0.02593 0.00000 -0.07486 -0.07467 -0.24310 D6 3.12094 -0.00066 0.00000 0.03133 0.03130 -3.13095 D7 -0.01817 0.00097 0.00000 0.06972 0.06693 0.04877 D8 -2.08403 -0.00233 0.00000 0.04656 0.04550 -2.03853 D9 2.07886 0.00115 0.00000 0.06864 0.06961 2.14846 D10 -2.13197 -0.00177 0.00000 0.03923 0.03706 -2.09491 D11 2.08535 -0.00507 0.00000 0.01607 0.01563 2.10098 D12 -0.03495 -0.00160 0.00000 0.03816 0.03973 0.00479 D13 2.06644 0.00119 0.00000 0.04626 0.04435 2.11078 D14 0.00058 -0.00212 0.00000 0.02310 0.02291 0.02349 D15 -2.11972 0.00136 0.00000 0.04518 0.04702 -2.07271 D16 -1.66947 0.04858 0.00000 0.06631 0.06540 -1.60407 D17 2.71906 0.02663 0.00000 0.10081 0.09966 2.81872 D18 0.13809 0.02560 0.00000 0.05748 0.05695 0.19503 D19 1.33290 0.02416 0.00000 -0.03212 -0.03160 1.30129 D20 -0.56176 0.00222 0.00000 0.00238 0.00265 -0.55910 D21 3.14045 0.00119 0.00000 -0.04095 -0.04005 3.10040 D22 0.11726 -0.00299 0.00000 -0.03789 -0.03450 0.08275 D23 2.13530 0.00071 0.00000 -0.02017 -0.01857 2.11673 D24 -2.01222 -0.00458 0.00000 -0.04905 -0.04823 -2.06045 D25 2.18142 0.00465 0.00000 -0.00072 0.00092 2.18235 D26 -2.08372 0.00835 0.00000 0.01701 0.01686 -2.06686 D27 0.05194 0.00306 0.00000 -0.01188 -0.01280 0.03914 D28 -1.98987 -0.00207 0.00000 -0.01732 -0.01535 -2.00522 D29 0.02817 0.00164 0.00000 0.00041 0.00059 0.02876 D30 2.16383 -0.00366 0.00000 -0.02848 -0.02907 2.13476 D31 1.84277 -0.04739 0.00000 -0.18855 -0.18321 1.65956 D32 -1.26174 -0.02563 0.00000 -0.01576 -0.01343 -1.27517 D33 -0.07350 -0.02323 0.00000 -0.13677 -0.13618 -0.20968 D34 3.10518 -0.00147 0.00000 0.03602 0.03360 3.13878 D35 -2.58577 -0.02379 0.00000 -0.15294 -0.14817 -2.73394 D36 0.59291 -0.00203 0.00000 0.01985 0.02161 0.61452 D37 -1.83200 0.04709 0.00000 0.18015 0.17356 -1.65844 D38 0.05690 0.02246 0.00000 0.10753 0.10637 0.16327 D39 2.80530 0.02189 0.00000 0.10411 0.09801 2.90331 D40 1.27441 0.02628 0.00000 0.01672 0.01555 1.28996 D41 -3.11988 0.00165 0.00000 -0.05590 -0.05164 3.11167 D42 -0.37148 0.00108 0.00000 -0.05932 -0.06000 -0.43148 Item Value Threshold Converged? Maximum Force 0.073182 0.000450 NO RMS Force 0.023276 0.000300 NO Maximum Displacement 0.357048 0.001800 NO RMS Displacement 0.085545 0.001200 NO Predicted change in Energy=-3.810001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903991 -2.180427 1.437748 2 6 0 -0.284239 -0.939324 1.677650 3 6 0 -0.785929 0.127059 0.922036 4 6 0 0.874597 -0.406712 -0.617745 5 6 0 1.229967 -1.534757 0.166635 6 6 0 0.660209 -2.742745 -0.190115 7 1 0 -0.762984 -3.025040 2.090623 8 1 0 0.649386 -0.805163 2.200682 9 1 0 1.752950 -1.480770 1.108200 10 1 0 0.105909 -2.830179 -1.109464 11 1 0 1.037627 -3.671320 0.205578 12 1 0 -1.831700 -2.161853 0.892055 13 1 0 -0.601832 1.142679 1.228971 14 1 0 -1.695548 0.003243 0.361585 15 1 0 0.356204 -0.623779 -1.536417 16 1 0 1.508174 0.461697 -0.674201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407830 0.000000 3 C 2.367359 1.399935 0.000000 4 C 3.245688 2.625912 2.326625 0.000000 5 C 2.566397 2.220479 2.719577 1.419164 0.000000 6 C 2.326556 2.762763 3.400584 2.384509 1.382436 7 H 1.076801 2.179439 3.361823 4.107623 3.145556 8 H 2.210520 1.078525 2.136376 2.855349 2.237572 9 H 2.767211 2.183478 3.010927 2.214496 1.078412 10 H 2.816090 3.390510 3.696975 2.589568 2.137768 11 H 2.740599 3.373148 4.273915 3.370772 2.145556 12 H 1.076462 2.122823 2.516675 3.561469 3.208315 13 H 3.343340 2.153349 1.076840 2.826803 3.413606 14 H 2.559903 2.147616 1.075566 2.780790 3.310904 15 H 3.585652 3.292410 2.812866 1.076943 2.119841 16 H 4.154478 3.272126 2.814758 1.076449 2.184086 6 7 8 9 10 6 C 0.000000 7 H 2.703134 0.000000 8 H 3.077378 2.633392 0.000000 9 H 2.114778 3.111245 1.693463 0.000000 10 H 1.077077 3.321671 3.918306 3.074359 0.000000 11 H 1.077622 2.685753 3.513691 2.474858 1.817953 12 H 2.778154 1.823132 3.115911 3.655176 2.864798 13 H 4.324705 4.258908 2.510748 3.527332 4.663987 14 H 3.659839 3.609674 3.087801 3.827776 3.665722 15 H 2.528827 4.491553 3.752967 3.111163 2.261225 16 H 3.349901 4.995973 3.256901 2.647650 3.604476 11 12 13 14 15 11 H 0.000000 12 H 3.314028 0.000000 13 H 5.187460 3.542036 0.000000 14 H 4.582248 2.233289 1.801912 0.000000 15 H 3.575806 3.612488 3.418417 2.864481 0.000000 16 H 4.251736 4.526691 2.921973 3.398068 1.802417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658015 1.470144 -0.202328 2 6 0 1.081343 0.339438 0.521743 3 6 0 1.529696 -0.730071 -0.262444 4 6 0 -0.666538 -1.492829 -0.173330 5 6 0 -1.041300 -0.312410 0.519628 6 6 0 -1.544831 0.722851 -0.245762 7 1 0 0.492235 2.422773 0.271503 8 1 0 0.878623 0.162382 1.566144 9 1 0 -0.793304 -0.106264 1.548692 10 1 0 -1.778733 0.564535 -1.285147 11 1 0 -2.049404 1.556731 0.213932 12 1 0 0.926201 1.507256 -1.244186 13 1 0 2.138899 -1.503697 0.173398 14 1 0 1.701663 -0.585903 -1.314341 15 1 0 -0.991908 -1.553595 -1.198146 16 1 0 -0.622581 -2.446956 0.323107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5866435 3.7752303 2.4878493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7054206686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999081 -0.003740 0.009168 0.041709 Ang= -4.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724501. 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) = -231.515475247 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018086178 0.027492013 0.027701141 2 6 -0.101837470 0.002690961 0.020517551 3 6 0.022495677 -0.006323930 0.014525553 4 6 0.015228760 -0.018003041 0.022920655 5 6 0.028948410 -0.020751538 -0.097231930 6 6 0.018551000 0.011848941 0.012644858 7 1 0.006856856 0.000219318 -0.006050365 8 1 -0.022351346 -0.000638935 0.012876504 9 1 0.012958196 -0.000160251 -0.022876738 10 1 -0.000541627 0.002417096 0.003970062 11 1 -0.007185232 0.003201371 0.006462953 12 1 0.004276187 -0.002520557 -0.001224438 13 1 0.010589548 -0.001131903 -0.008335428 14 1 0.003287189 -0.003385906 -0.000583632 15 1 -0.002757598 0.001890177 0.003285400 16 1 -0.006604727 0.003156184 0.011397855 ------------------------------------------------------------------- Cartesian Forces: Max 0.101837470 RMS 0.024091103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049855921 RMS 0.018404276 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.13628 -0.03609 -0.01477 0.00266 0.01363 Eigenvalues --- 0.01615 0.01742 0.02389 0.02499 0.02548 Eigenvalues --- 0.02812 0.02824 0.03068 0.03304 0.03597 Eigenvalues --- 0.05637 0.05926 0.06114 0.06150 0.06188 Eigenvalues --- 0.07063 0.07437 0.07721 0.12519 0.13144 Eigenvalues --- 0.13900 0.16716 0.26633 0.35901 0.36393 Eigenvalues --- 0.37822 0.38018 0.38165 0.38259 0.38510 Eigenvalues --- 0.38753 0.38895 0.38923 0.38946 0.41122 Eigenvalues --- 0.46012 0.694841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D17 D4 1 0.57227 -0.56658 0.17525 -0.17446 -0.17269 D42 D3 D20 D39 D36 1 0.17115 -0.17077 -0.16876 0.16754 0.16732 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06882 -0.06882 0.00734 -0.13628 2 R2 -0.57227 0.57227 -0.00381 -0.03609 3 R3 0.00404 -0.00404 0.01647 -0.01477 4 R4 0.00331 -0.00331 -0.00631 0.00266 5 R5 -0.06411 0.06411 -0.00034 0.01363 6 R6 0.00007 -0.00007 -0.00146 0.01615 7 R7 0.56658 -0.56658 0.00011 0.01742 8 R8 -0.00428 0.00428 -0.00640 0.02389 9 R9 -0.00365 0.00365 0.00010 0.02499 10 R10 -0.06820 0.06820 -0.00037 0.02548 11 R11 -0.00359 0.00359 -0.00020 0.02812 12 R12 -0.00430 0.00430 0.00096 0.02824 13 R13 0.06153 -0.06153 -0.01083 0.03068 14 R14 0.00007 -0.00007 0.00274 0.03304 15 R15 0.00334 -0.00334 -0.00081 0.03597 16 R16 0.00408 -0.00408 -0.00052 0.05637 17 A1 0.11776 -0.11776 -0.00103 0.05926 18 A2 -0.02949 0.02949 0.00217 0.06114 19 A3 -0.02654 0.02654 -0.00147 0.06150 20 A4 0.03064 -0.03064 0.00406 0.06188 21 A5 0.01506 -0.01506 -0.00003 0.07063 22 A6 -0.02015 0.02015 -0.00064 0.07437 23 A7 -0.00313 0.00313 -0.00240 0.07721 24 A8 -0.01208 0.01208 -0.00017 0.12519 25 A9 0.01431 -0.01431 -0.00024 0.13144 26 A10 -0.10232 0.10232 -0.00182 0.13900 27 A11 0.03471 -0.03471 -0.00149 0.16716 28 A12 0.02019 -0.02019 -0.00322 0.26633 29 A13 -0.03914 0.03914 0.00177 0.35901 30 A14 -0.01908 0.01908 0.01567 0.36393 31 A15 0.02497 -0.02497 -0.00265 0.37822 32 A16 -0.10921 0.10921 0.00022 0.38018 33 A17 -0.02215 0.02215 -0.00036 0.38165 34 A18 -0.03360 0.03360 0.00047 0.38259 35 A19 0.02857 -0.02857 -0.00219 0.38510 36 A20 0.04118 -0.04118 0.00013 0.38753 37 A21 0.02831 -0.02831 -0.00132 0.38895 38 A22 -0.00451 0.00451 0.00148 0.38923 39 A23 0.01747 -0.01747 0.00000 0.38946 40 A24 -0.01403 0.01403 -0.00053 0.41122 41 A25 0.10508 -0.10508 -0.00619 0.46012 42 A26 0.01396 -0.01396 0.08120 0.69484 43 A27 0.03646 -0.03646 0.000001000.00000 44 A28 -0.01823 0.01823 0.000001000.00000 45 A29 -0.02212 0.02212 0.000001000.00000 46 A30 -0.02030 0.02030 0.000001000.00000 47 D1 0.06305 -0.06305 0.000001000.00000 48 D2 0.06498 -0.06498 0.000001000.00000 49 D3 0.17077 -0.17077 0.000001000.00000 50 D4 0.17269 -0.17269 0.000001000.00000 51 D5 -0.01224 0.01224 0.000001000.00000 52 D6 -0.01032 0.01032 0.000001000.00000 53 D7 0.00264 -0.00264 0.000001000.00000 54 D8 -0.00590 0.00590 0.000001000.00000 55 D9 -0.00465 0.00465 0.000001000.00000 56 D10 0.00494 -0.00494 0.000001000.00000 57 D11 -0.00360 0.00360 0.000001000.00000 58 D12 -0.00235 0.00235 0.000001000.00000 59 D13 0.01122 -0.01122 0.000001000.00000 60 D14 0.00268 -0.00268 0.000001000.00000 61 D15 0.00393 -0.00393 0.000001000.00000 62 D16 0.07242 -0.07242 0.000001000.00000 63 D17 0.17446 -0.17446 0.000001000.00000 64 D18 -0.00678 0.00678 0.000001000.00000 65 D19 0.06673 -0.06673 0.000001000.00000 66 D20 0.16876 -0.16876 0.000001000.00000 67 D21 -0.01248 0.01248 0.000001000.00000 68 D22 0.00124 -0.00124 0.000001000.00000 69 D23 -0.00541 0.00541 0.000001000.00000 70 D24 -0.00019 0.00019 0.000001000.00000 71 D25 0.00357 -0.00357 0.000001000.00000 72 D26 -0.00308 0.00308 0.000001000.00000 73 D27 0.00214 -0.00214 0.000001000.00000 74 D28 0.00527 -0.00527 0.000001000.00000 75 D29 -0.00138 0.00138 0.000001000.00000 76 D30 0.00384 -0.00384 0.000001000.00000 77 D31 -0.07304 0.07304 0.000001000.00000 78 D32 -0.06511 0.06511 0.000001000.00000 79 D33 0.00219 -0.00219 0.000001000.00000 80 D34 0.01012 -0.01012 0.000001000.00000 81 D35 -0.17525 0.17525 0.000001000.00000 82 D36 -0.16732 0.16732 0.000001000.00000 83 D37 -0.06264 0.06264 0.000001000.00000 84 D38 0.01304 -0.01304 0.000001000.00000 85 D39 -0.16754 0.16754 0.000001000.00000 86 D40 -0.06624 0.06624 0.000001000.00000 87 D41 0.00944 -0.00944 0.000001000.00000 88 D42 -0.17115 0.17115 0.000001000.00000 RFO step: Lambda0=3.937108893D-04 Lambda=-3.73325015D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.08033440 RMS(Int)= 0.00479217 Iteration 2 RMS(Cart)= 0.00526019 RMS(Int)= 0.00212772 Iteration 3 RMS(Cart)= 0.00003541 RMS(Int)= 0.00212762 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00212762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66041 -0.03801 0.00000 -0.01645 -0.01343 2.64698 R2 4.39655 0.04986 0.00000 -0.07382 -0.07484 4.32172 R3 2.03486 -0.00294 0.00000 0.00042 0.00042 2.03528 R4 2.03422 -0.00311 0.00000 -0.00343 -0.00343 2.03078 R5 2.64549 -0.02652 0.00000 0.04290 0.04410 2.68959 R6 2.03812 -0.01318 0.00000 0.00916 0.00916 2.04727 R7 4.39668 0.03522 0.00000 -0.08266 -0.08154 4.31515 R8 2.03493 -0.00163 0.00000 -0.00137 -0.00137 2.03356 R9 2.03253 -0.00209 0.00000 -0.00372 -0.00372 2.02880 R10 2.68183 -0.03325 0.00000 -0.03934 -0.04073 2.64110 R11 2.03513 -0.00186 0.00000 -0.00071 -0.00071 2.03442 R12 2.03419 -0.00194 0.00000 -0.00188 -0.00188 2.03231 R13 2.61243 -0.03027 0.00000 0.00416 0.00111 2.61354 R14 2.03790 -0.01370 0.00000 -0.00665 -0.00665 2.03125 R15 2.03538 -0.00331 0.00000 -0.00019 -0.00019 2.03519 R16 2.03641 -0.00290 0.00000 -0.00308 -0.00308 2.03332 A1 1.60714 0.02176 0.00000 0.03707 0.04496 1.65210 A2 2.13000 -0.00418 0.00000 -0.02791 -0.02928 2.10072 A3 2.03819 0.00049 0.00000 0.03875 0.03836 2.07655 A4 1.71793 0.00717 0.00000 0.02738 0.02574 1.74367 A5 1.80174 -0.02952 0.00000 -0.08162 -0.08485 1.71688 A6 2.01944 0.00323 0.00000 -0.00482 -0.00403 2.01541 A7 2.00622 0.03540 0.00000 -0.07917 -0.08221 1.92401 A8 2.18142 -0.02287 0.00000 -0.03152 -0.03062 2.15079 A9 2.06828 -0.01639 0.00000 0.08438 0.08014 2.14843 A10 1.49742 0.02979 0.00000 0.14094 0.14517 1.64259 A11 2.09823 -0.00206 0.00000 0.00495 0.00721 2.10545 A12 2.09052 -0.00666 0.00000 -0.03349 -0.03301 2.05750 A13 1.85771 -0.00077 0.00000 -0.05346 -0.05977 1.79794 A14 1.80527 -0.02820 0.00000 -0.07505 -0.07308 1.73219 A15 1.98415 0.00753 0.00000 0.02003 0.01687 2.00102 A16 1.56609 0.02441 0.00000 -0.04952 -0.04927 1.51681 A17 1.84133 -0.02844 0.00000 0.00379 0.00460 1.84593 A18 1.84388 0.00300 0.00000 -0.01461 -0.01503 1.82885 A19 2.01729 -0.00096 0.00000 0.02592 0.02707 2.04435 A20 2.12099 -0.00612 0.00000 0.00647 0.00348 2.12446 A21 1.98360 0.00663 0.00000 0.00434 0.00388 1.98749 A22 2.03614 0.03671 0.00000 0.00853 0.01033 2.04647 A23 2.17028 -0.02377 0.00000 -0.06559 -0.06673 2.10354 A24 2.05887 -0.01602 0.00000 0.04952 0.04812 2.10699 A25 1.45588 0.02743 0.00000 0.05254 0.05071 1.50659 A26 1.84507 -0.02845 0.00000 0.00466 0.00582 1.85088 A27 1.75872 0.00256 0.00000 -0.03436 -0.03378 1.72494 A28 2.09821 -0.00584 0.00000 -0.04596 -0.04570 2.05251 A29 2.11046 -0.00040 0.00000 0.03148 0.03177 2.14223 A30 2.00834 0.00526 0.00000 0.00579 0.00540 2.01373 D1 1.60619 -0.04172 0.00000 -0.13472 -0.13213 1.47406 D2 -1.28165 -0.02253 0.00000 -0.02613 -0.02985 -1.31151 D3 -2.90910 -0.01981 0.00000 -0.08272 -0.07887 -2.98797 D4 0.48624 -0.00062 0.00000 0.02588 0.02341 0.50965 D5 -0.24310 -0.01996 0.00000 -0.06899 -0.06733 -0.31044 D6 -3.13095 -0.00077 0.00000 0.03960 0.03495 -3.09600 D7 0.04877 -0.00227 0.00000 -0.09411 -0.09220 -0.04343 D8 -2.03853 -0.00250 0.00000 -0.06003 -0.05887 -2.09740 D9 2.14846 0.00146 0.00000 -0.05326 -0.05248 2.09598 D10 -2.09491 -0.00334 0.00000 -0.07684 -0.07680 -2.17171 D11 2.10098 -0.00358 0.00000 -0.04276 -0.04347 2.05751 D12 0.00479 0.00038 0.00000 -0.03599 -0.03708 -0.03229 D13 2.11078 -0.00046 0.00000 -0.05681 -0.05601 2.05477 D14 0.02349 -0.00070 0.00000 -0.02273 -0.02268 0.00081 D15 -2.07271 0.00326 0.00000 -0.01596 -0.01629 -2.08900 D16 -1.60407 0.03642 0.00000 0.11508 0.11287 -1.49121 D17 2.81872 0.02006 0.00000 0.09411 0.09255 2.91126 D18 0.19503 0.02051 0.00000 0.10697 0.10670 0.30174 D19 1.30129 0.01690 0.00000 -0.00206 -0.00636 1.29493 D20 -0.55910 0.00053 0.00000 -0.02303 -0.02668 -0.58578 D21 3.10040 0.00098 0.00000 -0.01017 -0.01252 3.08788 D22 0.08275 -0.00359 0.00000 -0.00263 -0.00590 0.07685 D23 2.11673 -0.00087 0.00000 0.00975 0.00814 2.12488 D24 -2.06045 -0.00573 0.00000 0.00945 0.00750 -2.05295 D25 2.18235 0.00308 0.00000 0.03999 0.03686 2.21921 D26 -2.06686 0.00580 0.00000 0.05238 0.05091 -2.01595 D27 0.03914 0.00094 0.00000 0.05208 0.05026 0.08940 D28 -2.00522 -0.00223 0.00000 0.00286 0.00284 -2.00238 D29 0.02876 0.00049 0.00000 0.01524 0.01689 0.04565 D30 2.13476 -0.00437 0.00000 0.01495 0.01624 2.15100 D31 1.65956 -0.03946 0.00000 -0.02529 -0.02414 1.63542 D32 -1.27517 -0.02051 0.00000 0.01121 0.01108 -1.26409 D33 -0.20968 -0.01972 0.00000 -0.00848 -0.00743 -0.21711 D34 3.13878 -0.00077 0.00000 0.02802 0.02779 -3.11662 D35 -2.73394 -0.02137 0.00000 -0.07331 -0.07269 -2.80663 D36 0.61452 -0.00242 0.00000 -0.03680 -0.03747 0.57704 D37 -1.65844 0.03745 0.00000 0.00451 0.00690 -1.65153 D38 0.16327 0.02002 0.00000 0.03855 0.03871 0.20199 D39 2.90331 0.01832 0.00000 0.01447 0.01550 2.91881 D40 1.28996 0.01827 0.00000 -0.04343 -0.04249 1.24748 D41 3.11167 0.00084 0.00000 -0.00939 -0.01068 3.10099 D42 -0.43148 -0.00086 0.00000 -0.03347 -0.03389 -0.46537 Item Value Threshold Converged? Maximum Force 0.049856 0.000450 NO RMS Force 0.018404 0.000300 NO Maximum Displacement 0.349141 0.001800 NO RMS Displacement 0.080480 0.001200 NO Predicted change in Energy=-2.491910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908043 -2.175882 1.442918 2 6 0 -0.293667 -0.967020 1.793948 3 6 0 -0.714317 0.071931 0.916833 4 6 0 0.862522 -0.401180 -0.665575 5 6 0 1.223797 -1.492358 0.129490 6 6 0 0.633923 -2.709437 -0.159524 7 1 0 -0.817373 -3.038264 2.081710 8 1 0 0.612269 -0.911258 2.385439 9 1 0 1.750165 -1.343180 1.054735 10 1 0 0.086769 -2.791834 -1.083489 11 1 0 0.985611 -3.639051 0.252648 12 1 0 -1.781908 -2.153514 0.817844 13 1 0 -0.517768 1.102992 1.154123 14 1 0 -1.599843 -0.092097 0.332412 15 1 0 0.316248 -0.611519 -1.569091 16 1 0 1.470413 0.484279 -0.720602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400724 0.000000 3 C 2.316671 1.423270 0.000000 4 C 3.275700 2.776004 2.283477 0.000000 5 C 2.595581 2.312811 2.612125 1.397612 0.000000 6 C 2.286954 2.777137 3.272966 2.374109 1.383026 7 H 1.077022 2.155719 3.322781 4.162191 3.219839 8 H 2.190655 1.083370 2.209819 3.103465 2.408516 9 H 2.812499 2.205715 2.845211 2.152845 1.074894 10 H 2.784202 3.428457 3.583877 2.547876 2.110163 11 H 2.672739 3.339447 4.135491 3.367802 2.163375 12 H 1.074644 2.139021 2.470254 3.502030 3.153605 13 H 3.314624 2.178198 1.076115 2.734782 3.289189 14 H 2.460483 2.146549 1.073597 2.674836 3.158299 15 H 3.608091 3.436336 2.776506 1.076569 2.117711 16 H 4.173049 3.397235 2.761208 1.075452 2.165773 6 7 8 9 10 6 C 0.000000 7 H 2.690264 0.000000 8 H 3.116208 2.580752 0.000000 9 H 2.141747 3.243492 1.803368 0.000000 10 H 1.076976 3.301012 3.980726 3.072049 0.000000 11 H 1.075989 2.637644 3.482676 2.549296 1.819603 12 H 2.664684 1.819470 3.119718 3.631570 2.741254 13 H 4.193647 4.254430 2.617313 3.337237 4.532333 14 H 3.475943 3.514570 3.127201 3.648221 3.483966 15 H 2.547363 4.527972 3.976906 3.078297 2.245494 16 H 3.348783 5.049280 3.511614 2.563141 3.574783 11 12 13 14 15 11 H 0.000000 12 H 3.191462 0.000000 13 H 5.055668 3.509411 0.000000 14 H 4.389968 2.125613 1.809512 0.000000 15 H 3.596211 3.532345 3.324308 2.748985 0.000000 16 H 4.264282 4.461206 2.801832 3.296592 1.803554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125393 1.141648 -0.257575 2 6 0 1.234231 -0.009910 0.532423 3 6 0 1.096914 -1.174792 -0.273737 4 6 0 -1.184078 -1.179648 -0.167357 5 6 0 -1.078338 0.023348 0.536161 6 6 0 -1.160114 1.194174 -0.195441 7 1 0 1.344365 2.110374 0.159075 8 1 0 1.079880 -0.011035 1.604741 9 1 0 -0.722121 0.033246 1.550265 10 1 0 -1.487521 1.121214 -1.218846 11 1 0 -1.290789 2.158853 0.262895 12 1 0 1.251057 1.056941 -1.321480 13 1 0 1.359643 -2.143786 0.113622 14 1 0 1.219899 -1.068401 -1.334946 15 1 0 -1.524551 -1.123751 -1.187139 16 1 0 -1.433902 -2.102575 0.324977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5885004 3.8094053 2.5175146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1819704743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983989 0.003181 -0.016991 0.177389 Ang= 20.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724668. 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) = -231.534482617 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020604375 0.008509740 0.034368721 2 6 -0.087810094 0.008001766 -0.016076577 3 6 0.030039779 -0.001651671 0.027575457 4 6 0.005042845 -0.005757404 0.020995544 5 6 0.022192660 -0.022197192 -0.078003411 6 6 0.014992918 0.011118692 0.011633360 7 1 0.004907247 -0.002049498 -0.006480004 8 1 -0.021725698 0.003703363 0.005998014 9 1 0.011479965 -0.004812215 -0.016976020 10 1 -0.001297344 -0.001014361 0.003579867 11 1 -0.003811008 0.004094182 0.005949923 12 1 0.003543028 -0.000431224 0.000521326 13 1 0.007112768 -0.001152310 -0.005838233 14 1 0.002235305 -0.000393349 0.000063829 15 1 -0.002015834 0.001205180 0.002719652 16 1 -0.005490911 0.002826300 0.009968554 ------------------------------------------------------------------- Cartesian Forces: Max 0.087810094 RMS 0.020817458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041181977 RMS 0.015248631 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 --- -0.19552 -0.02502 0.00089 0.00921 0.01629 Eigenvalues --- 0.02131 0.02344 0.02395 0.02515 0.02601 Eigenvalues --- 0.02865 0.02986 0.03130 0.03513 0.04712 Eigenvalues --- 0.05780 0.05986 0.06105 0.06186 0.06612 Eigenvalues --- 0.07143 0.07493 0.07811 0.12167 0.13135 Eigenvalues --- 0.14015 0.18429 0.30789 0.35958 0.36363 Eigenvalues --- 0.37969 0.38020 0.38165 0.38255 0.38514 Eigenvalues --- 0.38757 0.38896 0.38947 0.38952 0.41185 Eigenvalues --- 0.46547 0.693901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59394 -0.51552 -0.23534 -0.23146 0.21347 R1 D35 A25 D17 D36 1 0.20357 -0.11644 0.11399 0.11000 -0.10867 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06731 0.20357 -0.00408 -0.19552 2 R2 -0.57161 -0.51552 -0.01140 -0.02502 3 R3 0.00408 -0.00271 -0.02422 0.00089 4 R4 0.00329 -0.00357 -0.00997 0.00921 5 R5 -0.06732 -0.23146 -0.00389 0.01629 6 R6 0.00022 0.00217 0.00957 0.02131 7 R7 0.56459 0.59394 -0.00532 0.02344 8 R8 -0.00427 0.00084 0.00820 0.02395 9 R9 -0.00366 0.00354 0.00026 0.02515 10 R10 -0.06515 -0.23534 -0.00126 0.02601 11 R11 -0.00356 0.00331 -0.00645 0.02865 12 R12 -0.00430 0.00095 0.01447 0.02986 13 R13 0.06355 0.21347 0.00822 0.03130 14 R14 -0.00007 0.00447 -0.00204 0.03513 15 R15 0.00336 -0.00389 0.00423 0.04712 16 R16 0.00404 -0.00294 0.00197 0.05780 17 A1 0.11336 0.09502 0.00062 0.05986 18 A2 -0.03467 -0.02619 0.00233 0.06105 19 A3 -0.01995 -0.02807 0.00495 0.06186 20 A4 0.03543 -0.01912 -0.00574 0.06612 21 A5 0.01312 0.03056 -0.00100 0.07143 22 A6 -0.01888 0.00556 -0.00061 0.07493 23 A7 -0.00571 0.00290 0.00474 0.07811 24 A8 -0.01307 -0.01744 -0.00012 0.12167 25 A9 0.01667 0.01342 0.00045 0.13135 26 A10 -0.10385 -0.10154 -0.00544 0.14015 27 A11 0.04040 0.03954 0.00963 0.18429 28 A12 0.02127 0.02641 -0.00912 0.30789 29 A13 -0.03790 0.00830 0.00552 0.35958 30 A14 -0.02208 -0.02051 0.02610 0.36363 31 A15 0.02291 -0.00651 -0.00126 0.37969 32 A16 -0.10453 -0.10652 -0.00058 0.38020 33 A17 -0.02256 -0.02645 -0.00086 0.38165 34 A18 -0.03469 0.01609 0.00079 0.38255 35 A19 0.02552 0.03938 -0.00446 0.38514 36 A20 0.03398 0.03066 0.00085 0.38757 37 A21 0.02656 -0.00624 -0.00277 0.38896 38 A22 -0.00168 -0.00197 -0.00067 0.38947 39 A23 0.01556 0.00288 0.00005 0.38952 40 A24 -0.01474 -0.00254 -0.00468 0.41185 41 A25 0.10765 0.11399 -0.00115 0.46547 42 A26 0.01920 0.02474 0.13424 0.69390 43 A27 0.03109 -0.02873 0.000001000.00000 44 A28 -0.02320 -0.03529 0.000001000.00000 45 A29 -0.02187 -0.02102 0.000001000.00000 46 A30 -0.02034 0.00993 0.000001000.00000 47 D1 0.06402 0.07013 0.000001000.00000 48 D2 0.06621 0.06987 0.000001000.00000 49 D3 0.16871 0.10084 0.000001000.00000 50 D4 0.17090 0.10058 0.000001000.00000 51 D5 -0.01340 -0.01516 0.000001000.00000 52 D6 -0.01121 -0.01542 0.000001000.00000 53 D7 0.00202 -0.00021 0.000001000.00000 54 D8 -0.00661 0.00150 0.000001000.00000 55 D9 -0.00398 -0.00581 0.000001000.00000 56 D10 0.00158 0.00645 0.000001000.00000 57 D11 -0.00705 0.00816 0.000001000.00000 58 D12 -0.00441 0.00086 0.000001000.00000 59 D13 0.00858 -0.00283 0.000001000.00000 60 D14 -0.00005 -0.00113 0.000001000.00000 61 D15 0.00259 -0.00843 0.000001000.00000 62 D16 0.07559 0.06491 0.000001000.00000 63 D17 0.17703 0.11000 0.000001000.00000 64 D18 -0.00366 -0.01026 0.000001000.00000 65 D19 0.06619 0.05768 0.000001000.00000 66 D20 0.16763 0.10278 0.000001000.00000 67 D21 -0.01306 -0.01749 0.000001000.00000 68 D22 0.00144 -0.00858 0.000001000.00000 69 D23 -0.00417 -0.00065 0.000001000.00000 70 D24 -0.00134 -0.01251 0.000001000.00000 71 D25 0.00175 0.00239 0.000001000.00000 72 D26 -0.00386 0.01032 0.000001000.00000 73 D27 -0.00103 -0.00154 0.000001000.00000 74 D28 0.00692 -0.00919 0.000001000.00000 75 D29 0.00130 -0.00125 0.000001000.00000 76 D30 0.00414 -0.01312 0.000001000.00000 77 D31 -0.07346 -0.07225 0.000001000.00000 78 D32 -0.06741 -0.06448 0.000001000.00000 79 D33 0.00375 0.00911 0.000001000.00000 80 D34 0.00981 0.01687 0.000001000.00000 81 D35 -0.17601 -0.11644 0.000001000.00000 82 D36 -0.16996 -0.10867 0.000001000.00000 83 D37 -0.06627 -0.06341 0.000001000.00000 84 D38 0.01008 0.02152 0.000001000.00000 85 D39 -0.17159 -0.10166 0.000001000.00000 86 D40 -0.06790 -0.07040 0.000001000.00000 87 D41 0.00845 0.01452 0.000001000.00000 88 D42 -0.17322 -0.10866 0.000001000.00000 RFO step: Lambda0=8.516739836D-05 Lambda=-5.19603432D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.06939549 RMS(Int)= 0.00346062 Iteration 2 RMS(Cart)= 0.00363523 RMS(Int)= 0.00169919 Iteration 3 RMS(Cart)= 0.00002188 RMS(Int)= 0.00169912 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00169912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64698 -0.02380 0.00000 -0.03224 -0.03387 2.61311 R2 4.32172 0.03621 0.00000 -0.09330 -0.09259 4.22913 R3 2.03528 -0.00179 0.00000 -0.00308 -0.00308 2.03219 R4 2.03078 -0.00319 0.00000 -0.00108 -0.00108 2.02971 R5 2.68959 -0.02803 0.00000 -0.02783 -0.02932 2.66027 R6 2.04727 -0.01470 0.00000 -0.00789 -0.00789 2.03938 R7 4.31515 0.02295 0.00000 -0.11140 -0.11211 4.20303 R8 2.03356 -0.00109 0.00000 -0.00336 -0.00336 2.03020 R9 2.02880 -0.00182 0.00000 0.00035 0.00035 2.02916 R10 2.64110 -0.01874 0.00000 -0.00313 -0.00173 2.63938 R11 2.03442 -0.00150 0.00000 -0.00519 -0.00519 2.02923 R12 2.03231 -0.00129 0.00000 -0.00115 -0.00115 2.03116 R13 2.61354 -0.02180 0.00000 0.01899 0.02071 2.63425 R14 2.03125 -0.00966 0.00000 0.00984 0.00984 2.04109 R15 2.03519 -0.00233 0.00000 -0.00489 -0.00489 2.03030 R16 2.03332 -0.00250 0.00000 -0.00287 -0.00287 2.03046 A1 1.65210 0.01699 0.00000 -0.03414 -0.03548 1.61661 A2 2.10072 0.00051 0.00000 0.01695 0.01581 2.11654 A3 2.07655 -0.00259 0.00000 0.00308 0.00412 2.08067 A4 1.74367 0.00397 0.00000 -0.00215 -0.00175 1.74192 A5 1.71688 -0.02186 0.00000 0.00716 0.00810 1.72498 A6 2.01541 0.00208 0.00000 -0.00647 -0.00674 2.00867 A7 1.92401 0.04118 0.00000 0.07065 0.07313 1.99714 A8 2.15079 -0.02226 0.00000 -0.06261 -0.06424 2.08656 A9 2.14843 -0.02297 0.00000 -0.01731 -0.01819 2.13024 A10 1.64259 0.01974 0.00000 0.01997 0.01929 1.66188 A11 2.10545 -0.00101 0.00000 0.03916 0.03836 2.14381 A12 2.05750 -0.00312 0.00000 -0.02868 -0.02753 2.02997 A13 1.79794 0.00203 0.00000 -0.05436 -0.05302 1.74493 A14 1.73219 -0.02193 0.00000 0.00841 0.00797 1.74015 A15 2.00102 0.00356 0.00000 0.00224 0.00189 2.00291 A16 1.51681 0.02247 0.00000 0.08186 0.08586 1.60268 A17 1.84593 -0.02296 0.00000 -0.09153 -0.09417 1.75176 A18 1.82885 0.00014 0.00000 -0.04113 -0.04288 1.78597 A19 2.04435 -0.00134 0.00000 0.02964 0.03055 2.07490 A20 2.12446 -0.00508 0.00000 -0.02191 -0.02060 2.10387 A21 1.98749 0.00585 0.00000 0.01810 0.01459 2.00208 A22 2.04647 0.03866 0.00000 -0.03946 -0.04462 2.00184 A23 2.10354 -0.02079 0.00000 -0.01658 -0.01746 2.08608 A24 2.10699 -0.02051 0.00000 0.02628 0.02360 2.13059 A25 1.50659 0.02041 0.00000 0.12864 0.13270 1.63929 A26 1.85088 -0.02394 0.00000 -0.10095 -0.10186 1.74902 A27 1.72494 0.00396 0.00000 -0.01989 -0.02278 1.70216 A28 2.05251 -0.00013 0.00000 -0.00224 0.00027 2.05278 A29 2.14223 -0.00414 0.00000 -0.01278 -0.01324 2.12899 A30 2.01373 0.00347 0.00000 0.00982 0.00736 2.02109 D1 1.47406 -0.03165 0.00000 -0.02214 -0.02140 1.45266 D2 -1.31151 -0.01678 0.00000 0.00455 0.00553 -1.30597 D3 -2.98797 -0.01621 0.00000 -0.04207 -0.04248 -3.03045 D4 0.50965 -0.00134 0.00000 -0.01539 -0.01555 0.49410 D5 -0.31044 -0.01568 0.00000 -0.01113 -0.01087 -0.32131 D6 -3.09600 -0.00081 0.00000 0.01556 0.01606 -3.07994 D7 -0.04343 0.00499 0.00000 0.04035 0.03669 -0.00674 D8 -2.09740 0.00106 0.00000 0.01315 0.01410 -2.08329 D9 2.09598 0.00382 0.00000 0.04539 0.04395 2.13994 D10 -2.17171 -0.00071 0.00000 0.03199 0.02940 -2.14231 D11 2.05751 -0.00464 0.00000 0.00479 0.00681 2.06433 D12 -0.03229 -0.00189 0.00000 0.03704 0.03666 0.00437 D13 2.05477 0.00210 0.00000 0.03736 0.03470 2.08947 D14 0.00081 -0.00183 0.00000 0.01016 0.01211 0.01292 D15 -2.08900 0.00092 0.00000 0.04240 0.04196 -2.04704 D16 -1.49121 0.03102 0.00000 0.01048 0.01225 -1.47895 D17 2.91126 0.01614 0.00000 0.05202 0.05296 2.96422 D18 0.30174 0.01628 0.00000 0.02576 0.02626 0.32799 D19 1.29493 0.01632 0.00000 -0.02719 -0.02591 1.26902 D20 -0.58578 0.00144 0.00000 0.01434 0.01480 -0.57099 D21 3.08788 0.00158 0.00000 -0.01192 -0.01191 3.07597 D22 0.07685 -0.00401 0.00000 -0.08491 -0.08177 -0.00491 D23 2.12488 -0.00085 0.00000 -0.03807 -0.03870 2.08617 D24 -2.05295 -0.00498 0.00000 -0.08069 -0.07831 -2.13126 D25 2.21921 0.00174 0.00000 -0.05000 -0.04822 2.17099 D26 -2.01595 0.00490 0.00000 -0.00316 -0.00516 -2.02111 D27 0.08940 0.00077 0.00000 -0.04578 -0.04476 0.04464 D28 -2.00238 -0.00148 0.00000 -0.06140 -0.05937 -2.06175 D29 0.04565 0.00168 0.00000 -0.01457 -0.01631 0.02934 D30 2.15100 -0.00245 0.00000 -0.05719 -0.05591 2.09509 D31 1.63542 -0.03003 0.00000 -0.15739 -0.15509 1.48034 D32 -1.26409 -0.01538 0.00000 -0.02587 -0.02665 -1.29074 D33 -0.21711 -0.01567 0.00000 -0.09932 -0.09850 -0.31561 D34 -3.11662 -0.00101 0.00000 0.03220 0.02994 -3.08668 D35 -2.80663 -0.01638 0.00000 -0.15722 -0.15529 -2.96192 D36 0.57704 -0.00172 0.00000 -0.02570 -0.02685 0.55019 D37 -1.65153 0.03249 0.00000 0.15276 0.15050 -1.50104 D38 0.20199 0.01611 0.00000 0.10597 0.10647 0.30846 D39 2.91881 0.01482 0.00000 0.09438 0.09361 3.01242 D40 1.24748 0.01778 0.00000 0.01467 0.01209 1.25957 D41 3.10099 0.00141 0.00000 -0.03213 -0.03193 3.06906 D42 -0.46537 0.00012 0.00000 -0.04371 -0.04480 -0.51016 Item Value Threshold Converged? Maximum Force 0.041182 0.000450 NO RMS Force 0.015249 0.000300 NO Maximum Displacement 0.302637 0.001800 NO RMS Displacement 0.070280 0.001200 NO Predicted change in Energy=-2.647968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932943 -2.203256 1.428660 2 6 0 -0.344834 -0.993017 1.747374 3 6 0 -0.689758 0.066382 0.886869 4 6 0 0.859317 -0.400180 -0.639410 5 6 0 1.327026 -1.487081 0.102654 6 6 0 0.629019 -2.676112 -0.102726 7 1 0 -0.827368 -3.060905 2.068783 8 1 0 0.557047 -0.979175 2.339894 9 1 0 1.910314 -1.311138 0.994526 10 1 0 0.017078 -2.748728 -0.982818 11 1 0 0.958676 -3.609141 0.315930 12 1 0 -1.797445 -2.214290 0.791360 13 1 0 -0.442450 1.090743 1.095971 14 1 0 -1.574705 -0.070640 0.294327 15 1 0 0.237772 -0.585425 -1.495246 16 1 0 1.422054 0.514573 -0.682328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382798 0.000000 3 C 2.346047 1.407753 0.000000 4 C 3.277223 2.738279 2.224149 0.000000 5 C 2.716368 2.396730 2.663768 1.396698 0.000000 6 C 2.237959 2.684040 3.199961 2.349667 1.393983 7 H 1.075391 2.147628 3.346010 4.154355 3.314211 8 H 2.132790 1.079194 2.181512 3.050058 2.419933 9 H 3.011388 2.398681 2.944406 2.145736 1.080100 10 H 2.648643 3.266107 3.452563 2.518526 2.118010 11 H 2.606320 3.254577 4.068510 3.349623 2.164325 12 H 1.074074 2.124982 2.537234 3.520863 3.281076 13 H 3.346893 2.185385 1.074337 2.632299 3.280686 14 H 2.499324 2.115350 1.073784 2.627722 3.234669 15 H 3.540788 3.319661 2.638112 1.073821 2.133716 16 H 4.169997 3.361275 2.668895 1.074843 2.152172 6 7 8 9 10 6 C 0.000000 7 H 2.642835 0.000000 8 H 2.975091 2.514698 0.000000 9 H 2.169984 3.422077 1.936891 0.000000 10 H 1.074387 3.181637 3.803065 3.092070 0.000000 11 H 1.074471 2.561837 3.342822 2.578163 1.820347 12 H 2.626861 1.813729 3.076865 3.821574 2.593420 13 H 4.095622 4.281437 2.613599 3.363752 4.390225 14 H 3.435482 3.556527 3.090978 3.764899 3.367051 15 H 2.542275 4.468202 3.868498 3.085939 2.234092 16 H 3.338460 5.041086 3.480422 2.526550 3.565583 11 12 13 14 15 11 H 0.000000 12 H 3.125355 0.000000 13 H 4.965937 3.584974 0.000000 14 H 4.351950 2.211761 1.809266 0.000000 15 H 3.597627 3.467546 3.160166 2.598586 0.000000 16 H 4.268050 4.470304 2.640207 3.205759 1.809242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372802 0.888020 -0.227649 2 6 0 1.181197 -0.255638 0.525653 3 6 0 0.793944 -1.385478 -0.219509 4 6 0 -1.375822 -0.896666 -0.215230 5 6 0 -1.158817 0.262627 0.532909 6 6 0 -0.809545 1.383741 -0.218292 7 1 0 1.766630 1.786769 0.212368 8 1 0 0.978605 -0.169360 1.582144 9 1 0 -0.926209 0.181672 1.584553 10 1 0 -1.014690 1.360414 -1.272654 11 1 0 -0.730002 2.361013 0.221139 12 1 0 1.517202 0.799070 -1.288249 13 1 0 0.762582 -2.375245 0.197116 14 1 0 0.985853 -1.347879 -1.275335 15 1 0 -1.555845 -0.807145 -1.270061 16 1 0 -1.806681 -1.768949 0.241683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909899 3.8615639 2.5364346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8377160784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993751 0.002123 0.020376 0.109722 Ang= 12.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724799. 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) = -231.557995439 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013823535 0.003081810 0.016580207 2 6 -0.060467985 0.011774798 -0.005958899 3 6 0.019883855 -0.005825886 0.015504239 4 6 0.010553355 0.001307329 0.023027882 5 6 -0.004554033 -0.020216413 -0.062389199 6 6 0.023578635 0.009186708 0.015462082 7 1 0.004785747 -0.000701532 -0.003702837 8 1 -0.015608914 0.006296464 0.007354745 9 1 0.007708028 -0.006911596 -0.015779467 10 1 -0.000261983 -0.001428852 0.001533840 11 1 -0.002164129 0.001973529 0.003470740 12 1 0.000981544 0.000169834 0.000205835 13 1 0.005655607 -0.002162572 -0.000568296 14 1 0.000387802 0.001728292 -0.001107677 15 1 -0.000002272 -0.000742083 0.000790090 16 1 -0.004298793 0.002470168 0.005576713 ------------------------------------------------------------------- Cartesian Forces: Max 0.062389199 RMS 0.015596035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029256970 RMS 0.011367602 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 --- -0.19537 -0.00666 0.00459 0.00986 0.01741 Eigenvalues --- 0.02148 0.02341 0.02478 0.02512 0.02617 Eigenvalues --- 0.02881 0.03089 0.03207 0.03882 0.05080 Eigenvalues --- 0.05763 0.06002 0.06091 0.06290 0.06917 Eigenvalues --- 0.07089 0.07543 0.08024 0.11872 0.12839 Eigenvalues --- 0.14258 0.18223 0.30670 0.35968 0.36268 Eigenvalues --- 0.38008 0.38032 0.38165 0.38260 0.38512 Eigenvalues --- 0.38755 0.38901 0.38950 0.38963 0.41185 Eigenvalues --- 0.46434 0.692371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60185 -0.51576 -0.23462 -0.23292 0.21281 R1 D17 D35 A25 D36 1 0.20425 0.10984 -0.10978 0.10777 -0.10633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06429 0.20425 -0.00385 -0.19537 2 R2 -0.57327 -0.51576 -0.01586 -0.00666 3 R3 0.00405 -0.00269 0.01530 0.00459 4 R4 0.00331 -0.00358 -0.01084 0.00986 5 R5 -0.06815 -0.23292 -0.00290 0.01741 6 R6 0.00006 0.00241 -0.00759 0.02148 7 R7 0.56525 0.60185 0.00637 0.02341 8 R8 -0.00429 0.00091 0.00287 0.02478 9 R9 -0.00360 0.00353 0.00035 0.02512 10 R10 -0.06478 -0.23462 -0.00037 0.02617 11 R11 -0.00360 0.00349 0.00014 0.02881 12 R12 -0.00427 0.00093 -0.00075 0.03089 13 R13 0.06688 0.21281 -0.01341 0.03207 14 R14 0.00008 0.00399 0.00927 0.03882 15 R15 0.00332 -0.00374 -0.00797 0.05080 16 R16 0.00403 -0.00291 0.00151 0.05763 17 A1 0.10772 0.09306 0.00052 0.06002 18 A2 -0.03081 -0.02549 0.00216 0.06091 19 A3 -0.01786 -0.02578 0.00309 0.06290 20 A4 0.03689 -0.01645 0.00684 0.06917 21 A5 0.01393 0.02797 -0.00109 0.07089 22 A6 -0.01824 0.00663 0.00101 0.07543 23 A7 -0.00462 0.00079 -0.00613 0.08024 24 A8 -0.01363 -0.01459 0.00011 0.11872 25 A9 0.01609 0.01248 0.00095 0.12839 26 A10 -0.10547 -0.10069 -0.00047 0.14258 27 A11 0.03717 0.03515 0.00604 0.18223 28 A12 0.02214 0.02794 -0.00656 0.30670 29 A13 -0.03544 0.01021 0.00377 0.35968 30 A14 -0.02187 -0.02182 0.01904 0.36268 31 A15 0.02083 -0.00761 0.00202 0.38008 32 A16 -0.10172 -0.10317 -0.00364 0.38032 33 A17 -0.02032 -0.02188 -0.00038 0.38165 34 A18 -0.03962 0.01183 -0.00086 0.38260 35 A19 0.02104 0.03382 -0.00209 0.38512 36 A20 0.03446 0.02939 0.00032 0.38755 37 A21 0.02218 -0.00764 -0.00103 0.38901 38 A22 -0.00077 0.00129 -0.00010 0.38950 39 A23 0.01426 0.00274 0.00189 0.38963 40 A24 -0.01486 -0.00489 -0.00002 0.41185 41 A25 0.11180 0.10777 0.00078 0.46434 42 A26 0.01583 0.02733 0.09859 0.69237 43 A27 0.03315 -0.02430 0.000001000.00000 44 A28 -0.02180 -0.03433 0.000001000.00000 45 A29 -0.02911 -0.02169 0.000001000.00000 46 A30 -0.01814 0.00831 0.000001000.00000 47 D1 0.06270 0.06534 0.000001000.00000 48 D2 0.06459 0.06580 0.000001000.00000 49 D3 0.16892 0.10006 0.000001000.00000 50 D4 0.17081 0.10052 0.000001000.00000 51 D5 -0.01305 -0.01687 0.000001000.00000 52 D6 -0.01116 -0.01640 0.000001000.00000 53 D7 0.00075 -0.00281 0.000001000.00000 54 D8 -0.00686 0.00144 0.000001000.00000 55 D9 -0.00087 -0.00728 0.000001000.00000 56 D10 0.00121 0.00434 0.000001000.00000 57 D11 -0.00640 0.00860 0.000001000.00000 58 D12 -0.00041 -0.00013 0.000001000.00000 59 D13 0.00670 -0.00596 0.000001000.00000 60 D14 -0.00090 -0.00171 0.000001000.00000 61 D15 0.00508 -0.01043 0.000001000.00000 62 D16 0.07248 0.06196 0.000001000.00000 63 D17 0.17886 0.10984 0.000001000.00000 64 D18 -0.00361 -0.01029 0.000001000.00000 65 D19 0.06313 0.05480 0.000001000.00000 66 D20 0.16952 0.10268 0.000001000.00000 67 D21 -0.01295 -0.01744 0.000001000.00000 68 D22 -0.00066 -0.00686 0.000001000.00000 69 D23 -0.00525 0.00111 0.000001000.00000 70 D24 -0.00139 -0.01083 0.000001000.00000 71 D25 0.00059 0.00423 0.000001000.00000 72 D26 -0.00400 0.01220 0.000001000.00000 73 D27 -0.00014 0.00026 0.000001000.00000 74 D28 0.00620 -0.00716 0.000001000.00000 75 D29 0.00161 0.00081 0.000001000.00000 76 D30 0.00547 -0.01113 0.000001000.00000 77 D31 -0.07309 -0.06541 0.000001000.00000 78 D32 -0.06588 -0.06196 0.000001000.00000 79 D33 0.00531 0.01359 0.000001000.00000 80 D34 0.01252 0.01704 0.000001000.00000 81 D35 -0.17615 -0.10978 0.000001000.00000 82 D36 -0.16894 -0.10633 0.000001000.00000 83 D37 -0.06467 -0.06624 0.000001000.00000 84 D38 0.01122 0.01812 0.000001000.00000 85 D39 -0.17135 -0.10309 0.000001000.00000 86 D40 -0.06514 -0.06794 0.000001000.00000 87 D41 0.01075 0.01641 0.000001000.00000 88 D42 -0.17182 -0.10480 0.000001000.00000 RFO step: Lambda0=7.572822027D-05 Lambda=-3.79091939D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.06655372 RMS(Int)= 0.00231015 Iteration 2 RMS(Cart)= 0.00279851 RMS(Int)= 0.00094078 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00094077 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 -0.01134 0.00000 0.03195 0.03278 2.64589 R2 4.22913 0.02672 0.00000 -0.14930 -0.14904 4.08009 R3 2.03219 -0.00117 0.00000 -0.00203 -0.00203 2.03016 R4 2.02971 -0.00091 0.00000 -0.00118 -0.00118 2.02853 R5 2.66027 -0.01979 0.00000 -0.01868 -0.01804 2.64223 R6 2.03938 -0.00893 0.00000 0.00415 0.00415 2.04353 R7 4.20303 0.01701 0.00000 -0.15116 -0.15141 4.05163 R8 2.03020 -0.00087 0.00000 -0.00052 -0.00052 2.02968 R9 2.02916 0.00007 0.00000 -0.00081 -0.00081 2.02835 R10 2.63938 -0.01300 0.00000 0.00578 0.00505 2.64443 R11 2.02923 -0.00050 0.00000 -0.00001 -0.00001 2.02922 R12 2.03116 -0.00037 0.00000 -0.00125 -0.00125 2.02991 R13 2.63425 -0.02111 0.00000 -0.01774 -0.01852 2.61573 R14 2.04109 -0.00999 0.00000 0.00057 0.00057 2.04166 R15 2.03030 -0.00101 0.00000 -0.00016 -0.00016 2.03014 R16 2.03046 -0.00103 0.00000 -0.00045 -0.00045 2.03001 A1 1.61661 0.01414 0.00000 0.11485 0.11539 1.73201 A2 2.11654 -0.00070 0.00000 0.00906 0.00901 2.12555 A3 2.08067 -0.00202 0.00000 -0.02452 -0.02349 2.05718 A4 1.74192 0.00234 0.00000 -0.02969 -0.03177 1.71015 A5 1.72498 -0.01610 0.00000 -0.05846 -0.05769 1.66729 A6 2.00867 0.00219 0.00000 0.00235 0.00074 2.00941 A7 1.99714 0.02774 0.00000 -0.01908 -0.02174 1.97540 A8 2.08656 -0.01334 0.00000 0.02340 0.02093 2.10748 A9 2.13024 -0.01719 0.00000 -0.04249 -0.04287 2.08737 A10 1.66188 0.01235 0.00000 0.04098 0.04182 1.70370 A11 2.14381 -0.00457 0.00000 -0.00716 -0.00655 2.13726 A12 2.02997 0.00162 0.00000 0.02713 0.02712 2.05709 A13 1.74493 0.00516 0.00000 -0.02783 -0.02825 1.71667 A14 1.74015 -0.01715 0.00000 -0.05389 -0.05462 1.68554 A15 2.00291 0.00214 0.00000 -0.00144 -0.00293 1.99998 A16 1.60268 0.01670 0.00000 0.07066 0.06957 1.67225 A17 1.75176 -0.01632 0.00000 -0.01803 -0.01805 1.73372 A18 1.78597 0.00029 0.00000 -0.06143 -0.06099 1.72498 A19 2.07490 -0.00310 0.00000 -0.01876 -0.01801 2.05689 A20 2.10387 -0.00074 0.00000 0.01505 0.01593 2.11979 A21 2.00208 0.00310 0.00000 0.00684 0.00552 2.00760 A22 2.00184 0.02926 0.00000 0.02215 0.02238 2.02422 A23 2.08608 -0.01464 0.00000 0.01180 0.01040 2.09648 A24 2.13059 -0.01741 0.00000 -0.05717 -0.05804 2.07255 A25 1.63929 0.01139 0.00000 -0.00327 -0.00488 1.63441 A26 1.74902 -0.01782 0.00000 -0.02132 -0.02063 1.72839 A27 1.70216 0.00664 0.00000 0.01830 0.01900 1.72116 A28 2.05278 0.00098 0.00000 0.02047 0.02106 2.07384 A29 2.12899 -0.00262 0.00000 -0.01194 -0.01223 2.11676 A30 2.02109 0.00115 0.00000 -0.00623 -0.00629 2.01480 D1 1.45266 -0.02306 0.00000 -0.10583 -0.10663 1.34603 D2 -1.30597 -0.01221 0.00000 0.00494 0.00546 -1.30051 D3 -3.03045 -0.01144 0.00000 -0.06646 -0.06633 -3.09678 D4 0.49410 -0.00060 0.00000 0.04431 0.04576 0.53986 D5 -0.32131 -0.01231 0.00000 -0.10087 -0.10114 -0.42245 D6 -3.07994 -0.00147 0.00000 0.00990 0.01095 -3.06900 D7 -0.00674 0.00187 0.00000 0.02199 0.02336 0.01662 D8 -2.08329 0.00126 0.00000 0.00546 0.00637 -2.07692 D9 2.13994 0.00261 0.00000 0.01218 0.01303 2.15297 D10 -2.14231 -0.00110 0.00000 -0.00930 -0.00829 -2.15060 D11 2.06433 -0.00171 0.00000 -0.02582 -0.02528 2.03905 D12 0.00437 -0.00036 0.00000 -0.01910 -0.01862 -0.01425 D13 2.08947 0.00042 0.00000 0.01225 0.01179 2.10126 D14 0.01292 -0.00019 0.00000 -0.00428 -0.00520 0.00772 D15 -2.04704 0.00116 0.00000 0.00244 0.00146 -2.04557 D16 -1.47895 0.02510 0.00000 0.11732 0.11602 -1.36293 D17 2.96422 0.01146 0.00000 0.12479 0.12343 3.08765 D18 0.32799 0.01252 0.00000 0.08363 0.08259 0.41058 D19 1.26902 0.01524 0.00000 0.01968 0.02086 1.28988 D20 -0.57099 0.00161 0.00000 0.02715 0.02826 -0.54272 D21 3.07597 0.00266 0.00000 -0.01400 -0.01258 3.06339 D22 -0.00491 0.00277 0.00000 0.05435 0.05273 0.04782 D23 2.08617 0.00111 0.00000 0.04873 0.04755 2.13372 D24 -2.13126 -0.00114 0.00000 0.02979 0.02992 -2.10133 D25 2.17099 0.00263 0.00000 0.05177 0.05034 2.22132 D26 -2.02111 0.00097 0.00000 0.04614 0.04516 -1.97596 D27 0.04464 -0.00127 0.00000 0.02721 0.02753 0.07217 D28 -2.06175 0.00143 0.00000 0.02686 0.02663 -2.03512 D29 0.02934 -0.00023 0.00000 0.02123 0.02145 0.05079 D30 2.09509 -0.00247 0.00000 0.00230 0.00383 2.09892 D31 1.48034 -0.02247 0.00000 -0.05681 -0.05886 1.42148 D32 -1.29074 -0.01140 0.00000 0.01936 0.01880 -1.27194 D33 -0.31561 -0.01273 0.00000 -0.07354 -0.07421 -0.38982 D34 -3.08668 -0.00166 0.00000 0.00263 0.00344 -3.08323 D35 -2.96192 -0.01190 0.00000 -0.08230 -0.08330 -3.04522 D36 0.55019 -0.00083 0.00000 -0.00613 -0.00564 0.54455 D37 -1.50104 0.02660 0.00000 0.06918 0.06880 -1.43223 D38 0.30846 0.01270 0.00000 0.04699 0.04634 0.35479 D39 3.01242 0.01176 0.00000 0.05178 0.05173 3.06415 D40 1.25957 0.01624 0.00000 0.00766 0.00805 1.26762 D41 3.06906 0.00233 0.00000 -0.01452 -0.01441 3.05465 D42 -0.51016 0.00140 0.00000 -0.00974 -0.00902 -0.51919 Item Value Threshold Converged? Maximum Force 0.029257 0.000450 NO RMS Force 0.011368 0.000300 NO Maximum Displacement 0.222647 0.001800 NO RMS Displacement 0.066322 0.001200 NO Predicted change in Energy=-1.680764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863444 -2.197691 1.400153 2 6 0 -0.372395 -0.943852 1.783773 3 6 0 -0.677941 0.069859 0.870527 4 6 0 0.824007 -0.397954 -0.586238 5 6 0 1.317463 -1.527280 0.076604 6 6 0 0.601551 -2.697957 -0.104906 7 1 0 -0.742893 -3.066568 2.020372 8 1 0 0.515067 -0.861355 2.396150 9 1 0 1.909801 -1.414103 0.973037 10 1 0 -0.050767 -2.779677 -0.954572 11 1 0 0.942805 -3.629906 0.306186 12 1 0 -1.706797 -2.224697 0.736587 13 1 0 -0.415596 1.097371 1.040824 14 1 0 -1.523760 -0.074186 0.225596 15 1 0 0.194197 -0.553743 -1.441897 16 1 0 1.357500 0.534348 -0.578378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400145 0.000000 3 C 2.335958 1.398209 0.000000 4 C 3.167379 2.710412 2.144029 0.000000 5 C 2.637724 2.471929 2.676342 1.399370 0.000000 6 C 2.159092 2.755461 3.201465 2.360335 1.384183 7 H 1.074315 2.167757 3.341188 4.046121 3.223773 8 H 2.162891 1.081388 2.148942 3.033945 2.543146 9 H 2.913301 2.467153 2.984804 2.154727 1.080401 10 H 2.558100 3.312435 3.441539 2.563884 2.122233 11 H 2.551576 3.335851 4.078426 3.355003 2.148049 12 H 1.073449 2.125510 2.518229 3.389959 3.173029 13 H 3.344715 2.172656 1.074061 2.533761 3.289682 14 H 2.514930 2.123647 1.073357 2.505177 3.194719 15 H 3.449408 3.298205 2.548884 1.073817 2.124934 16 H 4.038714 3.279843 2.541279 1.074181 2.163542 6 7 8 9 10 6 C 0.000000 7 H 2.541695 0.000000 8 H 3.104170 2.566445 0.000000 9 H 2.126444 3.296110 2.067864 0.000000 10 H 1.074303 3.067839 3.902238 3.069902 0.000000 11 H 1.074234 2.469284 3.495109 2.507899 1.816476 12 H 2.502109 1.812722 3.090232 3.713859 2.431142 13 H 4.092896 4.290108 2.557274 3.423385 4.375637 14 H 3.392691 3.575657 3.080220 3.760769 3.298816 15 H 2.559519 4.379467 3.863701 3.084708 2.291784 16 H 3.353123 4.912408 3.391975 2.551154 3.620428 11 12 13 14 15 11 H 0.000000 12 H 3.029892 0.000000 13 H 4.973137 3.577136 0.000000 14 H 4.328231 2.217953 1.806978 0.000000 15 H 3.616488 3.339409 3.043342 2.441697 0.000000 16 H 4.277316 4.327976 2.466309 3.052597 1.811873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810194 1.346388 -0.217654 2 6 0 1.249863 0.233781 0.509808 3 6 0 1.274712 -0.942751 -0.245270 4 6 0 -0.826338 -1.365217 -0.182242 5 6 0 -1.181137 -0.213754 0.529437 6 6 0 -1.311169 0.944523 -0.217187 7 1 0 0.776092 2.328646 0.216120 8 1 0 1.101557 0.178827 1.579568 9 1 0 -0.942993 -0.130811 1.579996 10 1 0 -1.467527 0.862807 -1.276905 11 1 0 -1.648523 1.861293 0.229697 12 1 0 0.919639 1.323045 -1.285254 13 1 0 1.633258 -1.874454 0.150938 14 1 0 1.349980 -0.852592 -1.312182 15 1 0 -1.031364 -1.386720 -1.236085 16 1 0 -0.786864 -2.327860 0.292757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855094 3.9742210 2.5747382 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9873355638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977204 -0.000743 -0.008103 -0.212146 Ang= -24.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724813. 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) = -231.571300139 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013018619 0.008002759 0.021037714 2 6 -0.045663000 -0.004652218 -0.016445171 3 6 0.016869216 0.001470287 0.010858211 4 6 0.012175710 -0.003080200 0.019067137 5 6 -0.004988129 -0.005435189 -0.048185653 6 6 0.013537934 0.003793317 0.013586240 7 1 0.002349166 0.000694161 -0.000412161 8 1 -0.015465531 0.001556525 0.006786530 9 1 0.008018902 -0.002200389 -0.014874653 10 1 0.001263482 -0.000616243 -0.000344602 11 1 -0.001389058 0.001225076 0.002454621 12 1 -0.001080435 -0.000447337 0.001667470 13 1 0.002427103 -0.001207139 0.001483296 14 1 -0.001443678 0.001053446 0.001289831 15 1 0.000676380 0.000229866 -0.000801476 16 1 -0.000306680 -0.000386722 0.002832666 ------------------------------------------------------------------- Cartesian Forces: Max 0.048185653 RMS 0.012384064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022887489 RMS 0.008910427 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 --- -0.19531 0.00238 0.00894 0.01142 0.01751 Eigenvalues --- 0.02155 0.02325 0.02491 0.02521 0.02759 Eigenvalues --- 0.02873 0.03059 0.03753 0.04311 0.05502 Eigenvalues --- 0.05737 0.06064 0.06236 0.06600 0.06853 Eigenvalues --- 0.07044 0.07871 0.08395 0.11364 0.12841 Eigenvalues --- 0.14308 0.17704 0.30495 0.35963 0.36186 Eigenvalues --- 0.38012 0.38162 0.38234 0.38379 0.38510 Eigenvalues --- 0.38752 0.38903 0.38948 0.39118 0.41133 Eigenvalues --- 0.46254 0.693201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60278 -0.52275 -0.23617 -0.23110 0.21107 R1 D35 D17 D36 D42 1 0.20626 -0.11157 0.10983 -0.10562 -0.10317 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06742 0.20626 -0.00138 -0.19531 2 R2 -0.57320 -0.52275 0.00469 0.00238 3 R3 0.00410 -0.00270 0.00134 0.00894 4 R4 0.00338 -0.00356 -0.01530 0.01142 5 R5 -0.06645 -0.23110 -0.00051 0.01751 6 R6 0.00005 0.00244 -0.00625 0.02155 7 R7 0.56809 0.60278 -0.00528 0.02325 8 R8 -0.00421 0.00091 -0.00030 0.02491 9 R9 -0.00352 0.00353 0.00063 0.02521 10 R10 -0.06625 -0.23617 -0.00275 0.02759 11 R11 -0.00352 0.00349 -0.00089 0.02873 12 R12 -0.00421 0.00092 -0.00010 0.03059 13 R13 0.06444 0.21107 -0.00014 0.03753 14 R14 0.00004 0.00402 -0.01575 0.04311 15 R15 0.00339 -0.00373 -0.00038 0.05502 16 R16 0.00410 -0.00290 0.00104 0.05737 17 A1 0.10968 0.09460 0.00165 0.06064 18 A2 -0.03647 -0.02633 0.00098 0.06236 19 A3 -0.01994 -0.02821 -0.00509 0.06600 20 A4 0.03617 -0.01503 0.00391 0.06853 21 A5 0.01520 0.02763 -0.00095 0.07044 22 A6 -0.01734 0.00573 -0.00329 0.07871 23 A7 -0.00181 0.00071 -0.00390 0.08395 24 A8 -0.01319 -0.01335 -0.00058 0.11364 25 A9 0.01381 0.01042 -0.00255 0.12841 26 A10 -0.10384 -0.09358 -0.00345 0.14308 27 A11 0.03618 0.03338 0.00452 0.17704 28 A12 0.01869 0.02500 -0.00397 0.30495 29 A13 -0.03812 0.00455 0.00404 0.35963 30 A14 -0.01814 -0.02075 0.01436 0.36186 31 A15 0.01766 -0.00866 -0.00005 0.38012 32 A16 -0.10521 -0.10142 -0.00030 0.38162 33 A17 -0.01904 -0.02237 -0.00118 0.38234 34 A18 -0.03781 0.00965 0.00352 0.38379 35 A19 0.02321 0.03509 -0.00044 0.38510 36 A20 0.03368 0.02760 -0.00006 0.38752 37 A21 0.02002 -0.00818 -0.00025 0.38903 38 A22 -0.00065 0.00064 0.00024 0.38948 39 A23 0.01418 0.00245 0.00331 0.39118 40 A24 -0.01469 -0.00506 -0.00105 0.41133 41 A25 0.10557 0.10148 0.00170 0.46254 42 A26 0.01591 0.02522 0.07761 0.69320 43 A27 0.03800 -0.01874 0.000001000.00000 44 A28 -0.01916 -0.03134 0.000001000.00000 45 A29 -0.02997 -0.02241 0.000001000.00000 46 A30 -0.01827 0.00764 0.000001000.00000 47 D1 0.06414 0.06081 0.000001000.00000 48 D2 0.06225 0.06197 0.000001000.00000 49 D3 0.17147 0.09852 0.000001000.00000 50 D4 0.16958 0.09968 0.000001000.00000 51 D5 -0.01084 -0.01776 0.000001000.00000 52 D6 -0.01272 -0.01660 0.000001000.00000 53 D7 0.00158 -0.00256 0.000001000.00000 54 D8 -0.00462 0.00309 0.000001000.00000 55 D9 0.00057 -0.00645 0.000001000.00000 56 D10 -0.00134 0.00302 0.000001000.00000 57 D11 -0.00754 0.00867 0.000001000.00000 58 D12 -0.00235 -0.00088 0.000001000.00000 59 D13 0.00690 -0.00584 0.000001000.00000 60 D14 0.00070 -0.00019 0.000001000.00000 61 D15 0.00589 -0.00973 0.000001000.00000 62 D16 0.06811 0.06075 0.000001000.00000 63 D17 0.17570 0.10983 0.000001000.00000 64 D18 -0.00720 -0.01022 0.000001000.00000 65 D19 0.06162 0.05224 0.000001000.00000 66 D20 0.16921 0.10131 0.000001000.00000 67 D21 -0.01369 -0.01873 0.000001000.00000 68 D22 -0.00029 -0.00507 0.000001000.00000 69 D23 -0.00620 0.00156 0.000001000.00000 70 D24 -0.00024 -0.01026 0.000001000.00000 71 D25 -0.00060 0.00571 0.000001000.00000 72 D26 -0.00652 0.01233 0.000001000.00000 73 D27 -0.00055 0.00051 0.000001000.00000 74 D28 0.00596 -0.00688 0.000001000.00000 75 D29 0.00004 -0.00026 0.000001000.00000 76 D30 0.00601 -0.01207 0.000001000.00000 77 D31 -0.07041 -0.06372 0.000001000.00000 78 D32 -0.06370 -0.05778 0.000001000.00000 79 D33 0.00601 0.01159 0.000001000.00000 80 D34 0.01271 0.01754 0.000001000.00000 81 D35 -0.17613 -0.11157 0.000001000.00000 82 D36 -0.16943 -0.10562 0.000001000.00000 83 D37 -0.06507 -0.06145 0.000001000.00000 84 D38 0.01071 0.02047 0.000001000.00000 85 D39 -0.17137 -0.09931 0.000001000.00000 86 D40 -0.06396 -0.06531 0.000001000.00000 87 D41 0.01182 0.01661 0.000001000.00000 88 D42 -0.17026 -0.10317 0.000001000.00000 RFO step: Lambda0=9.763877311D-06 Lambda=-2.31776653D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.06446373 RMS(Int)= 0.00303425 Iteration 2 RMS(Cart)= 0.00390770 RMS(Int)= 0.00128713 Iteration 3 RMS(Cart)= 0.00001238 RMS(Int)= 0.00128709 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64589 -0.01657 0.00000 -0.03087 -0.03222 2.61367 R2 4.08009 0.02225 0.00000 -0.14432 -0.14402 3.93607 R3 2.03016 -0.00054 0.00000 -0.00097 -0.00097 2.02919 R4 2.02853 -0.00017 0.00000 0.00357 0.00357 2.03209 R5 2.64223 -0.01028 0.00000 -0.00923 -0.00998 2.63225 R6 2.04353 -0.00873 0.00000 0.00005 0.00005 2.04358 R7 4.05163 0.01730 0.00000 -0.14483 -0.14513 3.90650 R8 2.02968 -0.00033 0.00000 -0.00046 -0.00046 2.02922 R9 2.02835 0.00022 0.00000 0.00454 0.00454 2.03289 R10 2.64443 -0.01465 0.00000 -0.02119 -0.02053 2.62389 R11 2.02922 0.00021 0.00000 0.00100 0.00100 2.03022 R12 2.02991 -0.00047 0.00000 0.00013 0.00013 2.03003 R13 2.61573 -0.00966 0.00000 0.01512 0.01656 2.63229 R14 2.04166 -0.00818 0.00000 0.00450 0.00450 2.04617 R15 2.03014 -0.00045 0.00000 0.00015 0.00015 2.03029 R16 2.03001 -0.00056 0.00000 -0.00131 -0.00131 2.02870 A1 1.73201 0.00611 0.00000 0.00371 -0.00003 1.73198 A2 2.12555 -0.00213 0.00000 -0.01042 -0.01101 2.11454 A3 2.05718 0.00033 0.00000 -0.00601 -0.00502 2.05216 A4 1.71015 0.00658 0.00000 0.02603 0.02767 1.73781 A5 1.66729 -0.01110 0.00000 0.01436 0.01556 1.68285 A6 2.00941 0.00078 0.00000 -0.00318 -0.00404 2.00537 A7 1.97540 0.02289 0.00000 0.05025 0.05193 2.02732 A8 2.10748 -0.01269 0.00000 -0.04871 -0.05031 2.05718 A9 2.08737 -0.01184 0.00000 -0.02201 -0.02289 2.06448 A10 1.70370 0.00942 0.00000 0.05430 0.05203 1.75573 A11 2.13726 -0.00186 0.00000 -0.01118 -0.01262 2.12464 A12 2.05709 -0.00140 0.00000 -0.02179 -0.02125 2.03585 A13 1.71667 0.00421 0.00000 -0.01197 -0.00948 1.70719 A14 1.68554 -0.01050 0.00000 0.01218 0.01218 1.69772 A15 1.99998 0.00149 0.00000 0.00814 0.00753 2.00751 A16 1.67225 0.00930 0.00000 0.07996 0.07947 1.75171 A17 1.73372 -0.01311 0.00000 -0.06173 -0.06200 1.67172 A18 1.72498 0.00582 0.00000 -0.01370 -0.01345 1.71153 A19 2.05689 0.00091 0.00000 0.01556 0.01566 2.07256 A20 2.11979 -0.00359 0.00000 -0.01997 -0.01886 2.10093 A21 2.00760 0.00139 0.00000 0.00041 -0.00066 2.00694 A22 2.02422 0.02197 0.00000 -0.00845 -0.01356 2.01066 A23 2.09648 -0.01311 0.00000 -0.03826 -0.03822 2.05826 A24 2.07255 -0.01084 0.00000 0.00138 0.00027 2.07282 A25 1.63441 0.01090 0.00000 0.13012 0.13017 1.76458 A26 1.72839 -0.01250 0.00000 -0.06575 -0.06510 1.66330 A27 1.72116 0.00369 0.00000 -0.01267 -0.01393 1.70723 A28 2.07384 -0.00116 0.00000 -0.01811 -0.01729 2.05656 A29 2.11676 -0.00123 0.00000 -0.00423 -0.00553 2.11123 A30 2.01480 0.00125 0.00000 -0.00125 -0.00268 2.01212 D1 1.34603 -0.01917 0.00000 -0.07783 -0.07820 1.26784 D2 -1.30051 -0.01313 0.00000 -0.03205 -0.03164 -1.33215 D3 -3.09678 -0.00763 0.00000 -0.04694 -0.04821 3.13819 D4 0.53986 -0.00159 0.00000 -0.00116 -0.00166 0.53820 D5 -0.42245 -0.00985 0.00000 -0.09503 -0.09488 -0.51733 D6 -3.06900 -0.00381 0.00000 -0.04924 -0.04833 -3.11732 D7 0.01662 -0.00022 0.00000 0.00523 0.00244 0.01906 D8 -2.07692 0.00063 0.00000 0.00603 0.00616 -2.07076 D9 2.15297 0.00155 0.00000 0.02733 0.02667 2.17964 D10 -2.15060 -0.00161 0.00000 0.00754 0.00575 -2.14485 D11 2.03905 -0.00076 0.00000 0.00834 0.00947 2.04852 D12 -0.01425 0.00016 0.00000 0.02964 0.02998 0.01573 D13 2.10126 -0.00131 0.00000 0.00324 0.00106 2.10231 D14 0.00772 -0.00046 0.00000 0.00404 0.00477 0.01249 D15 -2.04557 0.00046 0.00000 0.02534 0.02528 -2.02029 D16 -1.36293 0.01704 0.00000 0.06266 0.06535 -1.29759 D17 3.08765 0.00592 0.00000 0.04308 0.04510 3.13275 D18 0.41058 0.00989 0.00000 0.10221 0.10287 0.51345 D19 1.28988 0.01065 0.00000 0.00880 0.01017 1.30005 D20 -0.54272 -0.00047 0.00000 -0.01078 -0.01008 -0.55280 D21 3.06339 0.00350 0.00000 0.04835 0.04770 3.11109 D22 0.04782 -0.00225 0.00000 -0.04338 -0.04010 0.00772 D23 2.13372 -0.00177 0.00000 -0.02053 -0.02005 2.11367 D24 -2.10133 -0.00217 0.00000 -0.03978 -0.03823 -2.13957 D25 2.22132 -0.00054 0.00000 -0.04353 -0.04144 2.17989 D26 -1.97596 -0.00005 0.00000 -0.02068 -0.02139 -1.99735 D27 0.07217 -0.00046 0.00000 -0.03993 -0.03958 0.03260 D28 -2.03512 -0.00047 0.00000 -0.03486 -0.03297 -2.06809 D29 0.05079 0.00001 0.00000 -0.01200 -0.01292 0.03786 D30 2.09892 -0.00039 0.00000 -0.03126 -0.03110 2.06781 D31 1.42148 -0.02020 0.00000 -0.16357 -0.16227 1.25921 D32 -1.27194 -0.01313 0.00000 -0.05810 -0.05835 -1.33029 D33 -0.38982 -0.01056 0.00000 -0.14141 -0.14068 -0.53050 D34 -3.08323 -0.00349 0.00000 -0.03595 -0.03676 -3.11999 D35 -3.04522 -0.00804 0.00000 -0.13270 -0.13199 3.10598 D36 0.54455 -0.00097 0.00000 -0.02724 -0.02806 0.51649 D37 -1.43223 0.01904 0.00000 0.14921 0.14952 -1.28271 D38 0.35479 0.01066 0.00000 0.14493 0.14492 0.49971 D39 3.06415 0.00797 0.00000 0.08233 0.08238 -3.13666 D40 1.26762 0.01130 0.00000 0.03463 0.03430 1.30192 D41 3.05465 0.00292 0.00000 0.03034 0.02969 3.08434 D42 -0.51919 0.00022 0.00000 -0.03225 -0.03285 -0.55204 Item Value Threshold Converged? Maximum Force 0.022887 0.000450 NO RMS Force 0.008910 0.000300 NO Maximum Displacement 0.240317 0.001800 NO RMS Displacement 0.064265 0.001200 NO Predicted change in Energy=-1.450480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867389 -2.225576 1.379707 2 6 0 -0.434033 -0.966671 1.754294 3 6 0 -0.642807 0.054706 0.830469 4 6 0 0.817291 -0.389603 -0.563858 5 6 0 1.375632 -1.523183 0.011640 6 6 0 0.584924 -2.668497 -0.046123 7 1 0 -0.743800 -3.071702 2.029207 8 1 0 0.427685 -0.901391 2.404401 9 1 0 2.036971 -1.388779 0.858390 10 1 0 -0.104701 -2.761167 -0.864738 11 1 0 0.924528 -3.595943 0.374595 12 1 0 -1.710520 -2.284505 0.714869 13 1 0 -0.348657 1.067551 1.032224 14 1 0 -1.491250 -0.051245 0.177650 15 1 0 0.143372 -0.509032 -1.391983 16 1 0 1.341553 0.547645 -0.536926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383097 0.000000 3 C 2.356224 1.392929 0.000000 4 C 3.160125 2.696784 2.067231 0.000000 5 C 2.719579 2.573215 2.689667 1.388505 0.000000 6 C 2.082879 2.678803 3.113129 2.348489 1.392947 7 H 1.073803 2.145388 3.349866 4.044088 3.310662 8 H 2.116762 1.081415 2.130102 3.037150 2.647741 9 H 3.067134 2.662082 3.043951 2.123385 1.082784 10 H 2.430244 3.191866 3.330530 2.562209 2.119440 11 H 2.469640 3.265322 3.998950 3.342575 2.152108 12 H 1.075337 2.108675 2.573963 3.408170 3.255529 13 H 3.351793 2.160262 1.073818 2.455649 3.275159 14 H 2.561613 2.107492 1.075758 2.448200 3.226945 15 H 3.413273 3.231391 2.423875 1.074346 2.125352 16 H 4.030343 3.270404 2.459764 1.074248 2.142524 6 7 8 9 10 6 C 0.000000 7 H 2.497014 0.000000 8 H 3.025303 2.494674 0.000000 9 H 2.136414 3.454813 2.284184 0.000000 10 H 1.074384 2.979899 3.798615 3.072358 0.000000 11 H 1.073541 2.407465 3.409923 2.518564 1.814417 12 H 2.448596 1.811549 3.056050 3.855724 2.302395 13 H 3.999058 4.275925 2.522362 3.428556 4.279845 14 H 3.348221 3.620788 3.059981 3.834156 3.217573 15 H 2.582556 4.365649 3.827180 3.069829 2.326294 16 H 3.340201 4.902388 3.403860 2.486011 3.625927 11 12 13 14 15 11 H 0.000000 12 H 2.962960 0.000000 13 H 4.878694 3.632033 0.000000 14 H 4.294142 2.307409 1.813152 0.000000 15 H 3.641431 3.320850 2.933341 2.311992 0.000000 16 H 4.263109 4.347782 2.364180 2.982291 1.811995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342763 0.842987 -0.193462 2 6 0 1.228015 -0.351664 0.493998 3 6 0 0.657218 -1.411260 -0.207212 4 6 0 -1.330260 -0.842609 -0.203747 5 6 0 -1.245231 0.358580 0.487526 6 6 0 -0.661686 1.408662 -0.217530 7 1 0 1.768105 1.712634 0.271135 8 1 0 1.080345 -0.306772 1.564342 9 1 0 -1.116886 0.317460 1.561890 10 1 0 -0.752739 1.405876 -1.288045 11 1 0 -0.545400 2.377397 0.230265 12 1 0 1.466546 0.793474 -1.260503 13 1 0 0.532483 -2.380730 0.237370 14 1 0 0.796108 -1.414346 -1.273962 15 1 0 -1.437466 -0.817309 -1.272432 16 1 0 -1.736010 -1.715861 0.272495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6117896 4.0503549 2.5875883 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0381976561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971355 0.000021 0.013938 0.237222 Ang= 27.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724857. 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) = -231.585396698 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002271551 0.000530651 0.010127302 2 6 -0.017643888 0.004407242 -0.008978453 3 6 0.004621526 0.001307656 0.010513021 4 6 0.009586281 0.006445166 0.007884743 5 6 -0.015457285 -0.009242716 -0.019575634 6 6 0.016371942 -0.000333957 0.006641537 7 1 0.001589983 0.000338460 0.000103433 8 1 -0.012282402 0.003346527 0.006336795 9 1 0.005741096 -0.004678933 -0.012983399 10 1 0.002079727 -0.001879436 -0.001443928 11 1 0.000788418 -0.000031624 -0.000101445 12 1 -0.000602459 -0.001401557 0.001366343 13 1 -0.000039055 -0.000765737 0.002337574 14 1 -0.000241503 0.002846715 0.000426307 15 1 0.002326435 -0.000394974 -0.001601489 16 1 0.000889633 -0.000493485 -0.001052704 ------------------------------------------------------------------- Cartesian Forces: Max 0.019575634 RMS 0.006976293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017125253 RMS 0.005673809 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 --- -0.19508 0.00291 0.00893 0.01475 0.01921 Eigenvalues --- 0.02020 0.02270 0.02488 0.02579 0.02804 Eigenvalues --- 0.02903 0.03037 0.03686 0.04773 0.05479 Eigenvalues --- 0.05691 0.06058 0.06221 0.06650 0.06867 Eigenvalues --- 0.06937 0.07890 0.08680 0.10995 0.12613 Eigenvalues --- 0.14241 0.17169 0.30266 0.35878 0.36003 Eigenvalues --- 0.38010 0.38160 0.38234 0.38412 0.38501 Eigenvalues --- 0.38750 0.38902 0.38946 0.39152 0.41100 Eigenvalues --- 0.46120 0.668411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60963 -0.52616 -0.23484 -0.23158 0.21170 R1 D17 D35 D36 D42 1 0.20492 0.10764 -0.10706 -0.10307 -0.10029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06475 0.20492 -0.00061 -0.19508 2 R2 -0.57456 -0.52616 0.00130 0.00291 3 R3 0.00413 -0.00270 0.00049 0.00893 4 R4 0.00343 -0.00360 0.00958 0.01475 5 R5 -0.06635 -0.23158 -0.00629 0.01921 6 R6 0.00002 0.00237 -0.00297 0.02020 7 R7 0.57200 0.60963 -0.00109 0.02270 8 R8 -0.00418 0.00090 -0.00022 0.02488 9 R9 -0.00347 0.00346 0.00105 0.02579 10 R10 -0.06540 -0.23484 0.00152 0.02804 11 R11 -0.00347 0.00348 -0.00155 0.02903 12 R12 -0.00418 0.00089 -0.00022 0.03037 13 R13 0.06664 0.21170 -0.00073 0.03686 14 R14 0.00002 0.00385 -0.00771 0.04773 15 R15 0.00343 -0.00370 -0.00023 0.05479 16 R16 0.00413 -0.00290 -0.00049 0.05691 17 A1 0.10571 0.08926 0.00089 0.06058 18 A2 -0.03905 -0.02770 0.00034 0.06221 19 A3 -0.02238 -0.02933 0.00144 0.06650 20 A4 0.04039 -0.00962 0.00175 0.06867 21 A5 0.01598 0.02655 0.00135 0.06937 22 A6 -0.01999 0.00388 -0.00060 0.07890 23 A7 -0.00252 -0.00050 0.00030 0.08680 24 A8 -0.01170 -0.01156 0.00004 0.10995 25 A9 0.01332 0.00946 0.00175 0.12613 26 A10 -0.10639 -0.09207 0.00297 0.14241 27 A11 0.03939 0.03493 0.00128 0.17169 28 A12 0.02399 0.02909 -0.00089 0.30266 29 A13 -0.03941 0.00042 0.00937 0.35878 30 A14 -0.01721 -0.02112 0.00602 0.36003 31 A15 0.02002 -0.00679 0.00021 0.38010 32 A16 -0.10500 -0.09736 0.00013 0.38160 33 A17 -0.01510 -0.01967 0.00083 0.38234 34 A18 -0.04184 0.00334 -0.00306 0.38412 35 A19 0.02199 0.03368 -0.00181 0.38501 36 A20 0.03777 0.02903 -0.00005 0.38750 37 A21 0.01858 -0.00769 -0.00044 0.38902 38 A22 0.00167 0.00230 -0.00033 0.38946 39 A23 0.01115 0.00043 -0.00360 0.39152 40 A24 -0.01311 -0.00422 0.00107 0.41100 41 A25 0.10854 0.09968 0.01310 0.46120 42 A26 0.01458 0.02516 0.04772 0.66841 43 A27 0.03954 -0.01484 0.000001000.00000 44 A28 -0.02154 -0.03328 0.000001000.00000 45 A29 -0.03913 -0.02557 0.000001000.00000 46 A30 -0.01828 0.00569 0.000001000.00000 47 D1 0.06265 0.05603 0.000001000.00000 48 D2 0.06005 0.05775 0.000001000.00000 49 D3 0.17025 0.09535 0.000001000.00000 50 D4 0.16766 0.09707 0.000001000.00000 51 D5 -0.00991 -0.01750 0.000001000.00000 52 D6 -0.01251 -0.01578 0.000001000.00000 53 D7 0.00089 -0.00255 0.000001000.00000 54 D8 -0.00450 0.00329 0.000001000.00000 55 D9 0.00451 -0.00500 0.000001000.00000 56 D10 -0.00329 0.00187 0.000001000.00000 57 D11 -0.00867 0.00771 0.000001000.00000 58 D12 0.00033 -0.00058 0.000001000.00000 59 D13 0.00499 -0.00664 0.000001000.00000 60 D14 -0.00039 -0.00079 0.000001000.00000 61 D15 0.00861 -0.00909 0.000001000.00000 62 D16 0.06495 0.05695 0.000001000.00000 63 D17 0.17310 0.10764 0.000001000.00000 64 D18 -0.00731 -0.01020 0.000001000.00000 65 D19 0.05949 0.04844 0.000001000.00000 66 D20 0.16764 0.09913 0.000001000.00000 67 D21 -0.01278 -0.01871 0.000001000.00000 68 D22 -0.00074 -0.00516 0.000001000.00000 69 D23 -0.00570 0.00253 0.000001000.00000 70 D24 0.00257 -0.00884 0.000001000.00000 71 D25 -0.00304 0.00483 0.000001000.00000 72 D26 -0.00800 0.01252 0.000001000.00000 73 D27 0.00027 0.00115 0.000001000.00000 74 D28 0.00553 -0.00668 0.000001000.00000 75 D29 0.00057 0.00101 0.000001000.00000 76 D30 0.00884 -0.01036 0.000001000.00000 77 D31 -0.06537 -0.05710 0.000001000.00000 78 D32 -0.06054 -0.05310 0.000001000.00000 79 D33 0.00895 0.01441 0.000001000.00000 80 D34 0.01378 0.01840 0.000001000.00000 81 D35 -0.17206 -0.10706 0.000001000.00000 82 D36 -0.16723 -0.10307 0.000001000.00000 83 D37 -0.06321 -0.05774 0.000001000.00000 84 D38 0.01032 0.01937 0.000001000.00000 85 D39 -0.17089 -0.09784 0.000001000.00000 86 D40 -0.05993 -0.06019 0.000001000.00000 87 D41 0.01360 0.01692 0.000001000.00000 88 D42 -0.16761 -0.10029 0.000001000.00000 RFO step: Lambda0=1.915937019D-06 Lambda=-1.08539685D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04927015 RMS(Int)= 0.00195150 Iteration 2 RMS(Cart)= 0.00239270 RMS(Int)= 0.00096129 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00096128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 0.00070 0.00000 0.01934 0.01941 2.63308 R2 3.93607 0.01713 0.00000 -0.09658 -0.09663 3.83944 R3 2.02919 -0.00002 0.00000 0.00025 0.00025 2.02944 R4 2.03209 -0.00030 0.00000 -0.00017 -0.00017 2.03192 R5 2.63225 -0.00447 0.00000 -0.01533 -0.01595 2.61631 R6 2.04358 -0.00578 0.00000 0.00320 0.00320 2.04677 R7 3.90650 0.01591 0.00000 -0.08433 -0.08427 3.82223 R8 2.02922 -0.00029 0.00000 0.00092 0.00092 2.03014 R9 2.03289 -0.00035 0.00000 -0.00066 -0.00066 2.03223 R10 2.62389 0.00052 0.00000 0.02807 0.02870 2.65260 R11 2.03022 -0.00018 0.00000 0.00293 0.00293 2.03315 R12 2.03003 -0.00002 0.00000 0.00062 0.00062 2.03065 R13 2.63229 -0.00758 0.00000 -0.00539 -0.00550 2.62679 R14 2.04617 -0.00723 0.00000 -0.00015 -0.00015 2.04601 R15 2.03029 -0.00007 0.00000 0.00270 0.00270 2.03299 R16 2.02870 0.00024 0.00000 0.00191 0.00191 2.03061 A1 1.73198 0.00531 0.00000 0.05257 0.05102 1.78300 A2 2.11454 -0.00170 0.00000 -0.02479 -0.02533 2.08921 A3 2.05216 0.00043 0.00000 0.00674 0.00666 2.05882 A4 1.73781 0.00307 0.00000 -0.01581 -0.01399 1.72382 A5 1.68285 -0.00695 0.00000 0.00768 0.00693 1.68977 A6 2.00537 0.00036 0.00000 -0.00417 -0.00448 2.00088 A7 2.02732 0.01337 0.00000 0.03399 0.03430 2.06163 A8 2.05718 -0.00657 0.00000 -0.02153 -0.02151 2.03567 A9 2.06448 -0.00691 0.00000 -0.02162 -0.02220 2.04228 A10 1.75573 0.00310 0.00000 0.01248 0.00972 1.76544 A11 2.12464 -0.00341 0.00000 -0.03703 -0.03696 2.08767 A12 2.03585 0.00216 0.00000 0.02367 0.02385 2.05969 A13 1.70719 0.00675 0.00000 0.01855 0.01981 1.72701 A14 1.69772 -0.00765 0.00000 0.00888 0.00953 1.70725 A15 2.00751 -0.00009 0.00000 -0.00649 -0.00700 2.00050 A16 1.75171 0.00429 0.00000 0.07947 0.07867 1.83038 A17 1.67172 -0.00529 0.00000 0.02265 0.02397 1.69568 A18 1.71153 0.00458 0.00000 0.00079 0.00130 1.71283 A19 2.07256 -0.00149 0.00000 -0.03904 -0.04172 2.03084 A20 2.10093 -0.00050 0.00000 -0.00447 -0.00644 2.09450 A21 2.00694 0.00015 0.00000 -0.00658 -0.00806 1.99887 A22 2.01066 0.01590 0.00000 0.01224 0.00992 2.02058 A23 2.05826 -0.00755 0.00000 -0.01714 -0.01637 2.04189 A24 2.07282 -0.00807 0.00000 -0.01667 -0.01621 2.05661 A25 1.76458 0.00187 0.00000 0.04416 0.04245 1.80703 A26 1.66330 -0.00598 0.00000 0.02448 0.02576 1.68905 A27 1.70723 0.00646 0.00000 0.03788 0.03821 1.74543 A28 2.05656 0.00034 0.00000 -0.02750 -0.02977 2.02679 A29 2.11123 -0.00139 0.00000 -0.00515 -0.00685 2.10438 A30 2.01212 -0.00021 0.00000 -0.01884 -0.02091 1.99122 D1 1.26784 -0.01035 0.00000 -0.05807 -0.05933 1.20850 D2 -1.33215 -0.00808 0.00000 -0.03470 -0.03520 -1.36736 D3 3.13819 -0.00358 0.00000 -0.05034 -0.05166 3.08653 D4 0.53820 -0.00132 0.00000 -0.02697 -0.02754 0.51067 D5 -0.51733 -0.00541 0.00000 -0.09885 -0.09954 -0.61687 D6 -3.11732 -0.00315 0.00000 -0.07548 -0.07541 3.09045 D7 0.01906 -0.00023 0.00000 0.00643 0.00478 0.02383 D8 -2.07076 0.00068 0.00000 0.01860 0.01776 -2.05300 D9 2.17964 0.00098 0.00000 0.02648 0.02602 2.20565 D10 -2.14485 -0.00103 0.00000 0.02117 0.02019 -2.12466 D11 2.04852 -0.00013 0.00000 0.03333 0.03317 2.08169 D12 0.01573 0.00017 0.00000 0.04122 0.04143 0.05716 D13 2.10231 -0.00035 0.00000 0.02693 0.02612 2.12843 D14 0.01249 0.00056 0.00000 0.03910 0.03910 0.05160 D15 -2.02029 0.00085 0.00000 0.04698 0.04736 -1.97293 D16 -1.29759 0.01241 0.00000 0.08453 0.08452 -1.21307 D17 3.13275 0.00319 0.00000 0.06678 0.06768 -3.08275 D18 0.51345 0.00594 0.00000 0.10934 0.10928 0.62274 D19 1.30005 0.01028 0.00000 0.06119 0.06061 1.36066 D20 -0.55280 0.00106 0.00000 0.04344 0.04378 -0.50902 D21 3.11109 0.00381 0.00000 0.08600 0.08538 -3.08671 D22 0.00772 0.00217 0.00000 -0.00018 -0.00013 0.00759 D23 2.11367 0.00014 0.00000 -0.01668 -0.01592 2.09775 D24 -2.13957 0.00004 0.00000 -0.01858 -0.01882 -2.15839 D25 2.17989 0.00163 0.00000 -0.02977 -0.02995 2.14994 D26 -1.99735 -0.00039 0.00000 -0.04627 -0.04574 -2.04309 D27 0.03260 -0.00050 0.00000 -0.04817 -0.04864 -0.01604 D28 -2.06809 0.00131 0.00000 -0.03060 -0.03060 -2.09868 D29 0.03786 -0.00072 0.00000 -0.04711 -0.04639 -0.00853 D30 2.06781 -0.00082 0.00000 -0.04901 -0.04929 2.01852 D31 1.25921 -0.00994 0.00000 -0.09429 -0.09566 1.16354 D32 -1.33029 -0.00803 0.00000 -0.05104 -0.05211 -1.38240 D33 -0.53050 -0.00582 0.00000 -0.15688 -0.15579 -0.68629 D34 -3.11999 -0.00391 0.00000 -0.11362 -0.11224 3.05096 D35 3.10598 -0.00173 0.00000 -0.04240 -0.04328 3.06270 D36 0.51649 0.00018 0.00000 0.00085 0.00027 0.51676 D37 -1.28271 0.01208 0.00000 0.11757 0.11788 -1.16483 D38 0.49971 0.00626 0.00000 0.16337 0.16227 0.66199 D39 -3.13666 0.00341 0.00000 0.04296 0.04371 -3.09295 D40 1.30192 0.01041 0.00000 0.07388 0.07400 1.37591 D41 3.08434 0.00459 0.00000 0.11968 0.11839 -3.08046 D42 -0.55204 0.00174 0.00000 -0.00073 -0.00018 -0.55221 Item Value Threshold Converged? Maximum Force 0.017125 0.000450 NO RMS Force 0.005674 0.000300 NO Maximum Displacement 0.173190 0.001800 NO RMS Displacement 0.049276 0.001200 NO Predicted change in Energy=-6.729792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850552 -2.232364 1.357636 2 6 0 -0.488668 -0.942737 1.741529 3 6 0 -0.645574 0.080161 0.821816 4 6 0 0.788269 -0.383444 -0.527343 5 6 0 1.383214 -1.554669 -0.032744 6 6 0 0.573569 -2.684491 -0.019113 7 1 0 -0.692140 -3.052641 2.032460 8 1 0 0.337499 -0.856866 2.436650 9 1 0 2.104226 -1.439735 0.766742 10 1 0 -0.091761 -2.800656 -0.856499 11 1 0 0.936115 -3.611839 0.384920 12 1 0 -1.698390 -2.345202 0.706027 13 1 0 -0.323739 1.073885 1.072951 14 1 0 -1.490500 0.037235 0.157916 15 1 0 0.139555 -0.499603 -1.377776 16 1 0 1.327675 0.545575 -0.501353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.382623 1.384490 0.000000 4 C 3.107633 2.662923 2.022638 0.000000 5 C 2.717009 2.650745 2.742066 1.403694 0.000000 6 C 2.031743 2.694794 3.136362 2.366265 1.390038 7 H 1.073936 2.139565 3.358911 3.983569 3.288782 8 H 2.113701 1.083106 2.110010 3.035223 2.770985 9 H 3.115788 2.814306 3.142375 2.126535 1.082703 10 H 2.408549 3.218563 3.379727 2.593397 2.099192 11 H 2.457907 3.315795 4.040233 3.358067 2.146226 12 H 1.075247 2.121933 2.646548 3.398996 3.266039 13 H 3.360038 2.130954 1.074306 2.433374 3.323484 14 H 2.645740 2.114674 1.075409 2.416472 3.290706 15 H 3.386037 3.212646 2.406399 1.075899 2.113992 16 H 3.989668 3.247260 2.420970 1.074574 2.152604 6 7 8 9 10 6 C 0.000000 7 H 2.438547 0.000000 8 H 3.070295 2.458649 0.000000 9 H 2.123651 3.467445 2.499931 0.000000 10 H 1.075813 2.961425 3.848040 3.051127 0.000000 11 H 1.074550 2.382920 3.486805 2.495657 1.804347 12 H 2.408889 1.808987 3.058602 3.909405 2.286959 13 H 4.015364 4.252599 2.454529 3.508143 4.334588 14 H 3.420455 3.701167 3.055099 3.933722 3.322519 15 H 2.609227 4.340441 3.836231 3.056589 2.370671 16 H 3.351798 4.842213 3.402816 2.480434 3.652148 11 12 13 14 15 11 H 0.000000 12 H 2.940765 0.000000 13 H 4.900676 3.703303 0.000000 14 H 4.388136 2.453498 1.809216 0.000000 15 H 3.664371 3.335643 2.948994 2.302960 0.000000 16 H 4.268827 4.355620 2.341946 2.938563 1.808906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619545 1.437493 -0.182833 2 6 0 1.249414 0.377574 0.466248 3 6 0 1.337450 -0.834355 -0.197297 4 6 0 -0.598051 -1.421637 -0.197734 5 6 0 -1.288138 -0.388696 0.455851 6 6 0 -1.319671 0.831885 -0.208525 7 1 0 0.491908 2.373741 0.327546 8 1 0 1.152970 0.342229 1.544472 9 1 0 -1.242008 -0.374491 1.537477 10 1 0 -1.424280 0.786415 -1.278273 11 1 0 -1.788433 1.687421 0.242006 12 1 0 0.741459 1.520471 -1.247919 13 1 0 1.769311 -1.682383 0.301178 14 1 0 1.485437 -0.817464 -1.262342 15 1 0 -0.720918 -1.477474 -1.265134 16 1 0 -0.468737 -2.372048 0.286730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5843963 4.0699565 2.5604513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7146308196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957286 -0.000142 0.002670 -0.289132 Ang= -33.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724803. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.592141931 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492213 0.005765612 0.011967905 2 6 -0.007042656 -0.010424050 -0.004760999 3 6 0.001380283 0.004224781 0.006451458 4 6 0.016684774 -0.005551609 -0.001690312 5 6 -0.015349776 0.010090964 -0.003035201 6 6 0.013297398 -0.003599785 -0.005662919 7 1 -0.000761036 0.000365679 0.001112215 8 1 -0.010649438 0.002120801 0.003859943 9 1 0.003647425 -0.003328704 -0.009831545 10 1 -0.002118111 -0.001782456 0.001434765 11 1 0.000824166 0.000646552 0.000880239 12 1 -0.000301599 -0.000473360 0.000149637 13 1 -0.001053055 0.000254012 0.000751222 14 1 0.000264037 0.000535326 -0.000541900 15 1 -0.001304156 0.002330925 0.000583652 16 1 0.001989532 -0.001174689 -0.001668161 ------------------------------------------------------------------- Cartesian Forces: Max 0.016684774 RMS 0.005746912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013004980 RMS 0.003975348 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 --- -0.19477 0.00302 0.00874 0.01790 0.01849 Eigenvalues --- 0.02098 0.02262 0.02509 0.02678 0.02795 Eigenvalues --- 0.02895 0.03026 0.03715 0.04521 0.05456 Eigenvalues --- 0.05650 0.06017 0.06198 0.06643 0.06793 Eigenvalues --- 0.06980 0.08031 0.08656 0.10908 0.12665 Eigenvalues --- 0.14256 0.16728 0.30106 0.35632 0.35979 Eigenvalues --- 0.38010 0.38159 0.38234 0.38461 0.38520 Eigenvalues --- 0.38752 0.38902 0.38945 0.39253 0.41116 Eigenvalues --- 0.45748 0.647381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61373 -0.53074 -0.23553 -0.22990 0.20999 R1 D35 D17 D36 D42 1 0.20568 -0.10489 0.10402 -0.10056 -0.09710 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06551 0.20568 0.00034 -0.19477 2 R2 -0.57621 -0.53074 -0.00337 0.00302 3 R3 0.00416 -0.00270 -0.00192 0.00874 4 R4 0.00345 -0.00356 -0.00080 0.01790 5 R5 -0.06438 -0.22990 0.00625 0.01849 6 R6 0.00000 0.00231 -0.00410 0.02098 7 R7 0.57627 0.61373 -0.00080 0.02262 8 R8 -0.00415 0.00091 0.00099 0.02509 9 R9 -0.00345 0.00345 0.00189 0.02678 10 R10 -0.06590 -0.23553 0.00100 0.02795 11 R11 -0.00345 0.00347 -0.00129 0.02895 12 R12 -0.00416 0.00091 0.00043 0.03026 13 R13 0.06483 0.20999 -0.00013 0.03715 14 R14 0.00000 0.00380 -0.00465 0.04521 15 R15 0.00345 -0.00367 -0.00033 0.05456 16 R16 0.00416 -0.00289 0.00027 0.05650 17 A1 0.10720 0.08889 0.00068 0.06017 18 A2 -0.04201 -0.02899 0.00011 0.06198 19 A3 -0.02673 -0.03247 0.00017 0.06643 20 A4 0.04349 -0.00568 0.00043 0.06793 21 A5 0.01360 0.02430 -0.00126 0.06980 22 A6 -0.02145 0.00264 0.00327 0.08031 23 A7 0.00016 0.00165 -0.00186 0.08656 24 A8 -0.01087 -0.01101 0.00063 0.10908 25 A9 0.01091 0.00727 -0.00516 0.12665 26 A10 -0.10543 -0.08742 -0.00469 0.14256 27 A11 0.04147 0.03580 -0.00173 0.16728 28 A12 0.02655 0.03071 -0.00089 0.30106 29 A13 -0.04488 -0.00592 0.00699 0.35632 30 A14 -0.01361 -0.01862 0.00068 0.35979 31 A15 0.02220 -0.00507 -0.00037 0.38010 32 A16 -0.10794 -0.09697 -0.00046 0.38159 33 A17 -0.01458 -0.02053 -0.00083 0.38234 34 A18 -0.04326 0.00013 0.00320 0.38461 35 A19 0.02950 0.03974 -0.00351 0.38520 36 A20 0.04602 0.03364 -0.00077 0.38752 37 A21 0.02314 -0.00427 0.00009 0.38902 38 A22 -0.00008 0.00059 -0.00028 0.38945 39 A23 0.01014 -0.00044 0.00639 0.39253 40 A24 -0.01023 -0.00232 0.00163 0.41116 41 A25 0.10604 0.09603 0.00778 0.45748 42 A26 0.01542 0.02557 0.03228 0.64738 43 A27 0.04329 -0.01000 0.000001000.00000 44 A28 -0.02741 -0.03793 0.000001000.00000 45 A29 -0.04766 -0.03016 0.000001000.00000 46 A30 -0.02359 0.00178 0.000001000.00000 47 D1 0.06179 0.05246 0.000001000.00000 48 D2 0.05791 0.05387 0.000001000.00000 49 D3 0.16928 0.09300 0.000001000.00000 50 D4 0.16540 0.09442 0.000001000.00000 51 D5 -0.00954 -0.01845 0.000001000.00000 52 D6 -0.01342 -0.01703 0.000001000.00000 53 D7 -0.00009 -0.00340 0.000001000.00000 54 D8 -0.00476 0.00236 0.000001000.00000 55 D9 0.00638 -0.00382 0.000001000.00000 56 D10 -0.00535 0.00089 0.000001000.00000 57 D11 -0.01002 0.00665 0.000001000.00000 58 D12 0.00112 0.00047 0.000001000.00000 59 D13 0.00456 -0.00626 0.000001000.00000 60 D14 -0.00011 -0.00051 0.000001000.00000 61 D15 0.01102 -0.00668 0.000001000.00000 62 D16 0.06074 0.05319 0.000001000.00000 63 D17 0.16842 0.10402 0.000001000.00000 64 D18 -0.00989 -0.01104 0.000001000.00000 65 D19 0.05761 0.04587 0.000001000.00000 66 D20 0.16529 0.09670 0.000001000.00000 67 D21 -0.01302 -0.01836 0.000001000.00000 68 D22 -0.00050 -0.00459 0.000001000.00000 69 D23 -0.00626 0.00168 0.000001000.00000 70 D24 0.00531 -0.00723 0.000001000.00000 71 D25 -0.00445 0.00415 0.000001000.00000 72 D26 -0.01021 0.01042 0.000001000.00000 73 D27 0.00136 0.00151 0.000001000.00000 74 D28 0.00485 -0.00705 0.000001000.00000 75 D29 -0.00091 -0.00079 0.000001000.00000 76 D30 0.01066 -0.00970 0.000001000.00000 77 D31 -0.06044 -0.05317 0.000001000.00000 78 D32 -0.05656 -0.04885 0.000001000.00000 79 D33 0.00845 0.01204 0.000001000.00000 80 D34 0.01233 0.01636 0.000001000.00000 81 D35 -0.16814 -0.10489 0.000001000.00000 82 D36 -0.16427 -0.10056 0.000001000.00000 83 D37 -0.05958 -0.05119 0.000001000.00000 84 D38 0.00866 0.01931 0.000001000.00000 85 D39 -0.16758 -0.09341 0.000001000.00000 86 D40 -0.05626 -0.05487 0.000001000.00000 87 D41 0.01198 0.01562 0.000001000.00000 88 D42 -0.16426 -0.09710 0.000001000.00000 RFO step: Lambda0=5.998532217D-07 Lambda=-6.81491019D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06510385 RMS(Int)= 0.00236292 Iteration 2 RMS(Cart)= 0.00262548 RMS(Int)= 0.00104961 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00104960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00662 0.00000 -0.00903 -0.00980 2.62328 R2 3.83944 0.01300 0.00000 -0.10895 -0.10907 3.73037 R3 2.02944 0.00031 0.00000 0.00344 0.00344 2.03288 R4 2.03192 0.00020 0.00000 0.00044 0.00044 2.03237 R5 2.61631 0.00318 0.00000 0.05148 0.05259 2.66890 R6 2.04677 -0.00548 0.00000 0.00317 0.00317 2.04994 R7 3.82223 0.01277 0.00000 -0.11042 -0.11028 3.71195 R8 2.03014 0.00010 0.00000 0.00164 0.00164 2.03179 R9 2.03223 0.00011 0.00000 -0.00012 -0.00012 2.03211 R10 2.65260 -0.00826 0.00000 -0.04709 -0.04816 2.60444 R11 2.03315 0.00007 0.00000 0.00164 0.00164 2.03480 R12 2.03065 -0.00006 0.00000 0.00054 0.00054 2.03119 R13 2.62679 0.00044 0.00000 0.01456 0.01522 2.64201 R14 2.04601 -0.00518 0.00000 0.00554 0.00554 2.05156 R15 2.03299 0.00039 0.00000 0.00262 0.00262 2.03561 R16 2.03061 0.00005 0.00000 0.00018 0.00018 2.03078 A1 1.78300 0.00084 0.00000 0.02843 0.02647 1.80947 A2 2.08921 -0.00216 0.00000 -0.02464 -0.02388 2.06533 A3 2.05882 0.00155 0.00000 0.01188 0.01039 2.06921 A4 1.72382 0.00574 0.00000 0.03413 0.03453 1.75835 A5 1.68977 -0.00551 0.00000 -0.00779 -0.00661 1.68316 A6 2.00088 -0.00003 0.00000 -0.01739 -0.01785 1.98304 A7 2.06163 0.00741 0.00000 -0.00336 -0.00660 2.05503 A8 2.03567 -0.00260 0.00000 -0.01295 -0.01209 2.02357 A9 2.04228 -0.00429 0.00000 0.00148 0.00310 2.04537 A10 1.76544 0.00360 0.00000 0.10759 0.10735 1.87280 A11 2.08767 -0.00114 0.00000 -0.02172 -0.02247 2.06520 A12 2.05969 0.00018 0.00000 -0.00315 -0.00379 2.05590 A13 1.72701 0.00318 0.00000 -0.02178 -0.02099 1.70602 A14 1.70725 -0.00535 0.00000 -0.02556 -0.02653 1.68072 A15 2.00050 0.00006 0.00000 -0.01010 -0.01105 1.98946 A16 1.83038 -0.00060 0.00000 -0.04713 -0.04996 1.78042 A17 1.69568 -0.00565 0.00000 0.00341 0.00566 1.70134 A18 1.71283 0.00638 0.00000 0.03886 0.03911 1.75193 A19 2.03084 0.00207 0.00000 0.03115 0.03145 2.06229 A20 2.09450 -0.00171 0.00000 -0.00925 -0.00828 2.08622 A21 1.99887 -0.00058 0.00000 -0.01866 -0.01919 1.97968 A22 2.02058 0.00925 0.00000 0.07762 0.07837 2.09895 A23 2.04189 -0.00285 0.00000 -0.02687 -0.02921 2.01268 A24 2.05661 -0.00477 0.00000 -0.01662 -0.01722 2.03939 A25 1.80703 0.00202 0.00000 0.03081 0.03063 1.83766 A26 1.68905 -0.00523 0.00000 -0.01402 -0.01565 1.67340 A27 1.74543 0.00221 0.00000 0.00497 0.00657 1.75201 A28 2.02679 0.00099 0.00000 0.01447 0.01585 2.04264 A29 2.10438 -0.00066 0.00000 -0.01528 -0.01686 2.08752 A30 1.99122 0.00006 0.00000 -0.01304 -0.01307 1.97815 D1 1.20850 -0.00869 0.00000 -0.11899 -0.11791 1.09060 D2 -1.36736 -0.00817 0.00000 -0.09299 -0.09208 -1.45943 D3 3.08653 -0.00199 0.00000 -0.06838 -0.06840 3.01813 D4 0.51067 -0.00147 0.00000 -0.04238 -0.04257 0.46810 D5 -0.61687 -0.00321 0.00000 -0.13121 -0.13029 -0.74716 D6 3.09045 -0.00268 0.00000 -0.10521 -0.10446 2.98599 D7 0.02383 -0.00130 0.00000 -0.05302 -0.05042 -0.02658 D8 -2.05300 -0.00111 0.00000 -0.07192 -0.07011 -2.12311 D9 2.20565 -0.00033 0.00000 -0.05589 -0.05398 2.15167 D10 -2.12466 -0.00131 0.00000 -0.04801 -0.04717 -2.17182 D11 2.08169 -0.00112 0.00000 -0.06691 -0.06686 2.01483 D12 0.05716 -0.00034 0.00000 -0.05089 -0.05073 0.00643 D13 2.12843 -0.00121 0.00000 -0.03539 -0.03437 2.09406 D14 0.05160 -0.00102 0.00000 -0.05430 -0.05407 -0.00247 D15 -1.97293 -0.00024 0.00000 -0.03827 -0.03794 -2.01087 D16 -1.21307 0.00616 0.00000 0.10306 0.10365 -1.10942 D17 -3.08275 0.00038 0.00000 0.06721 0.06799 -3.01476 D18 0.62274 0.00207 0.00000 0.13673 0.13715 0.75989 D19 1.36066 0.00620 0.00000 0.07231 0.07257 1.43323 D20 -0.50902 0.00042 0.00000 0.03646 0.03691 -0.47211 D21 -3.08671 0.00210 0.00000 0.10598 0.10607 -2.98065 D22 0.00759 -0.00020 0.00000 -0.00950 -0.01004 -0.00245 D23 2.09775 -0.00028 0.00000 0.01135 0.01111 2.10885 D24 -2.15839 -0.00078 0.00000 0.00100 0.00125 -2.15714 D25 2.14994 0.00079 0.00000 -0.00619 -0.00644 2.14349 D26 -2.04309 0.00071 0.00000 0.01466 0.01471 -2.02838 D27 -0.01604 0.00020 0.00000 0.00431 0.00485 -0.01120 D28 -2.09868 0.00028 0.00000 -0.02799 -0.02817 -2.12685 D29 -0.00853 0.00019 0.00000 -0.00715 -0.00702 -0.01554 D30 2.01852 -0.00031 0.00000 -0.01749 -0.01688 2.00164 D31 1.16354 -0.00688 0.00000 -0.04353 -0.04291 1.12064 D32 -1.38240 -0.00791 0.00000 -0.09333 -0.09226 -1.47466 D33 -0.68629 -0.00066 0.00000 -0.03274 -0.03191 -0.71820 D34 3.05096 -0.00169 0.00000 -0.08255 -0.08126 2.96970 D35 3.06270 -0.00014 0.00000 -0.03240 -0.03264 3.03006 D36 0.51676 -0.00117 0.00000 -0.08220 -0.08199 0.43477 D37 -1.16483 0.00434 0.00000 0.02736 0.02946 -1.13536 D38 0.66199 -0.00029 0.00000 0.03390 0.03514 0.69712 D39 -3.09295 0.00042 0.00000 0.00622 0.00754 -3.08542 D40 1.37591 0.00611 0.00000 0.07436 0.07599 1.45191 D41 -3.08046 0.00148 0.00000 0.08090 0.08167 -2.99879 D42 -0.55221 0.00219 0.00000 0.05322 0.05407 -0.49815 Item Value Threshold Converged? Maximum Force 0.013005 0.000450 NO RMS Force 0.003975 0.000300 NO Maximum Displacement 0.216534 0.001800 NO RMS Displacement 0.064901 0.001200 NO Predicted change in Energy=-4.277224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844241 -2.263504 1.352505 2 6 0 -0.534238 -0.974321 1.763538 3 6 0 -0.584924 0.054049 0.796823 4 6 0 0.782921 -0.346720 -0.554764 5 6 0 1.327957 -1.517266 -0.072878 6 6 0 0.547776 -2.674140 0.014428 7 1 0 -0.697625 -3.070482 2.048593 8 1 0 0.222914 -0.891668 2.535964 9 1 0 2.107302 -1.394031 0.672805 10 1 0 -0.133252 -2.867836 -0.797385 11 1 0 0.967995 -3.567036 0.439882 12 1 0 -1.686008 -2.406161 0.698488 13 1 0 -0.233474 1.031847 1.073215 14 1 0 -1.420220 0.064984 0.119678 15 1 0 0.126085 -0.404677 -1.406020 16 1 0 1.359832 0.559572 -0.521053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388180 0.000000 3 C 2.397306 1.412320 0.000000 4 C 3.155851 2.739217 1.964282 0.000000 5 C 2.703152 2.671138 2.623837 1.378208 0.000000 6 C 1.974028 2.668244 3.055841 2.407521 1.398092 7 H 1.075754 2.121755 3.367836 4.048254 3.319051 8 H 2.102695 1.084782 2.138129 3.187974 2.901473 9 H 3.151124 2.888526 3.059476 2.087527 1.085637 10 H 2.343662 3.210065 3.359006 2.693375 2.117565 11 H 2.411696 3.275811 3.956162 3.375502 2.143374 12 H 1.075482 2.123929 2.697163 3.450731 3.235602 13 H 3.363091 2.142828 1.075174 2.363011 3.201495 14 H 2.696937 2.137146 1.075345 2.340556 3.176959 15 H 3.465000 3.287341 2.359763 1.076768 2.111781 16 H 4.042019 3.340611 2.403004 1.074862 2.124884 6 7 8 9 10 6 C 0.000000 7 H 2.417838 0.000000 8 H 3.104978 2.414985 0.000000 9 H 2.122324 3.545546 2.697156 0.000000 10 H 1.077199 2.908466 3.891441 3.058372 0.000000 11 H 1.074644 2.368292 3.479411 2.464594 1.797903 12 H 2.351498 1.800280 3.051883 3.926100 2.204956 13 H 3.932649 4.242157 2.459235 3.394767 4.326283 14 H 3.374446 3.751533 3.074657 3.857212 3.331475 15 H 2.710342 4.440648 3.973131 3.037359 2.550460 16 H 3.376843 4.900357 3.569879 2.408438 3.748705 11 12 13 14 15 11 H 0.000000 12 H 2.908305 0.000000 13 H 4.795244 3.751023 0.000000 14 H 4.358632 2.551905 1.803449 0.000000 15 H 3.757217 3.423239 2.887818 2.222474 0.000000 16 H 4.255095 4.422668 2.302902 2.895487 1.798631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573015 0.044418 -0.199259 2 6 0 0.909128 -1.002781 0.424979 3 6 0 -0.263120 -1.496871 -0.188502 4 6 0 -1.581657 -0.040898 -0.186644 5 6 0 -0.885248 0.975897 0.430283 6 6 0 0.255893 1.514525 -0.171663 7 1 0 2.398165 0.504709 0.315043 8 1 0 0.939765 -1.004896 1.509326 9 1 0 -0.906543 0.961257 1.515612 10 1 0 0.225952 1.655893 -1.239125 11 1 0 0.820498 2.270787 0.342290 12 1 0 1.695071 0.011896 -1.267297 13 1 0 -0.849607 -2.224223 0.343468 14 1 0 -0.248662 -1.641568 -1.253969 15 1 0 -1.728130 0.016915 -1.251835 16 1 0 -2.394574 -0.516509 0.331322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5769608 4.1446771 2.5594181 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2098455712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.837956 -0.002588 -0.008900 0.545660 Ang= -66.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724789. 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) = -231.593250011 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006784017 0.000878079 0.013177629 2 6 0.000908208 0.012256615 -0.015475649 3 6 -0.006352715 0.000281321 0.024906714 4 6 0.001652636 0.002018277 -0.009506711 5 6 0.006293798 -0.015772263 0.005382284 6 6 0.014487314 0.001335179 -0.012861684 7 1 -0.001151630 -0.000082384 0.000095711 8 1 -0.008328500 0.003114375 -0.000649757 9 1 -0.000178451 -0.004560612 -0.007490536 10 1 0.000296333 0.000057275 0.000106851 11 1 0.002222644 0.001032136 0.000183744 12 1 0.000529474 0.000816794 -0.001074998 13 1 -0.004139192 0.000921006 0.002655376 14 1 -0.000390886 -0.000818721 0.000123204 15 1 -0.001075399 -0.000064156 0.001066019 16 1 0.002010382 -0.001412921 -0.000638197 ------------------------------------------------------------------- Cartesian Forces: Max 0.024906714 RMS 0.006867813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019532227 RMS 0.004624297 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 --- -0.19437 0.00187 0.00934 0.01342 0.01824 Eigenvalues --- 0.02043 0.02258 0.02532 0.02733 0.02803 Eigenvalues --- 0.02918 0.03014 0.04071 0.04812 0.05453 Eigenvalues --- 0.05630 0.06012 0.06296 0.06602 0.06785 Eigenvalues --- 0.06976 0.08009 0.09292 0.11109 0.14029 Eigenvalues --- 0.14608 0.16719 0.30032 0.35473 0.35976 Eigenvalues --- 0.38011 0.38160 0.38235 0.38481 0.38651 Eigenvalues --- 0.38773 0.38902 0.38944 0.39908 0.41273 Eigenvalues --- 0.45560 0.646401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61474 -0.53667 -0.23416 -0.23017 0.21209 R1 D17 D35 D36 A25 1 0.20299 0.10393 -0.10228 -0.10054 0.09824 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06288 0.20299 0.00104 -0.19437 2 R2 -0.57829 -0.53667 0.00618 0.00187 3 R3 0.00417 -0.00264 -0.00038 0.00934 4 R4 0.00346 -0.00357 0.00369 0.01342 5 R5 -0.06616 -0.23017 0.00011 0.01824 6 R6 -0.00002 0.00247 -0.00100 0.02043 7 R7 0.57996 0.61474 -0.00009 0.02258 8 R8 -0.00415 0.00097 0.00101 0.02532 9 R9 -0.00345 0.00340 -0.00046 0.02733 10 R10 -0.06267 -0.23416 0.00032 0.02803 11 R11 -0.00345 0.00351 -0.00124 0.02918 12 R12 -0.00415 0.00092 -0.00007 0.03014 13 R13 0.06618 0.21209 -0.00373 0.04071 14 R14 -0.00002 0.00393 0.00214 0.04812 15 R15 0.00346 -0.00359 -0.00083 0.05453 16 R16 0.00417 -0.00291 -0.00027 0.05630 17 A1 0.10467 0.08540 -0.00064 0.06012 18 A2 -0.04734 -0.03198 -0.00281 0.06296 19 A3 -0.02846 -0.03348 -0.00032 0.06602 20 A4 0.04905 0.00063 -0.00119 0.06785 21 A5 0.01082 0.02180 -0.00069 0.06976 22 A6 -0.02381 0.00016 0.00057 0.08009 23 A7 -0.00252 -0.00109 0.00695 0.09292 24 A8 -0.00719 -0.00881 0.00113 0.11109 25 A9 0.00938 0.00634 -0.00789 0.14029 26 A10 -0.11084 -0.08795 -0.01343 0.14608 27 A11 0.04818 0.03849 -0.01363 0.16719 28 A12 0.03182 0.03506 -0.00036 0.30032 29 A13 -0.04627 -0.00933 0.00384 0.35473 30 A14 -0.00966 -0.01684 0.00061 0.35976 31 A15 0.02322 -0.00387 -0.00040 0.38011 32 A16 -0.10462 -0.09342 0.00030 0.38160 33 A17 -0.01065 -0.01598 0.00070 0.38235 34 A18 -0.04806 -0.00439 0.00090 0.38481 35 A19 0.02776 0.03804 0.00411 0.38651 36 A20 0.04496 0.03350 0.00260 0.38773 37 A21 0.02347 -0.00444 0.00014 0.38902 38 A22 0.00287 0.00424 0.00018 0.38944 39 A23 0.00806 -0.00269 -0.01394 0.39908 40 A24 -0.01003 -0.00207 -0.01001 0.41273 41 A25 0.10887 0.09824 0.00703 0.45560 42 A26 0.01199 0.02201 0.03054 0.64640 43 A27 0.04464 -0.00783 0.000001000.00000 44 A28 -0.02960 -0.03903 0.000001000.00000 45 A29 -0.05012 -0.03198 0.000001000.00000 46 A30 -0.02362 0.00105 0.000001000.00000 47 D1 0.05694 0.04418 0.000001000.00000 48 D2 0.05428 0.04797 0.000001000.00000 49 D3 0.16499 0.08711 0.000001000.00000 50 D4 0.16233 0.09090 0.000001000.00000 51 D5 -0.01072 -0.02257 0.000001000.00000 52 D6 -0.01338 -0.01878 0.000001000.00000 53 D7 -0.00048 -0.00438 0.000001000.00000 54 D8 -0.00345 0.00196 0.000001000.00000 55 D9 0.00911 -0.00308 0.000001000.00000 56 D10 -0.00887 -0.00227 0.000001000.00000 57 D11 -0.01184 0.00407 0.000001000.00000 58 D12 0.00072 -0.00097 0.000001000.00000 59 D13 0.00245 -0.00834 0.000001000.00000 60 D14 -0.00052 -0.00200 0.000001000.00000 61 D15 0.01205 -0.00704 0.000001000.00000 62 D16 0.05705 0.05247 0.000001000.00000 63 D17 0.16515 0.10393 0.000001000.00000 64 D18 -0.01107 -0.00809 0.000001000.00000 65 D19 0.05407 0.04347 0.000001000.00000 66 D20 0.16217 0.09494 0.000001000.00000 67 D21 -0.01405 -0.01709 0.000001000.00000 68 D22 -0.00017 -0.00487 0.000001000.00000 69 D23 -0.00360 0.00402 0.000001000.00000 70 D24 0.00684 -0.00589 0.000001000.00000 71 D25 -0.00836 0.00150 0.000001000.00000 72 D26 -0.01179 0.01038 0.000001000.00000 73 D27 -0.00135 0.00048 0.000001000.00000 74 D28 0.00488 -0.00763 0.000001000.00000 75 D29 0.00145 0.00125 0.000001000.00000 76 D30 0.01189 -0.00865 0.000001000.00000 77 D31 -0.05449 -0.04803 0.000001000.00000 78 D32 -0.05310 -0.04629 0.000001000.00000 79 D33 0.01219 0.01435 0.000001000.00000 80 D34 0.01358 0.01609 0.000001000.00000 81 D35 -0.16495 -0.10228 0.000001000.00000 82 D36 -0.16356 -0.10054 0.000001000.00000 83 D37 -0.05813 -0.04804 0.000001000.00000 84 D38 0.00930 0.02105 0.000001000.00000 85 D39 -0.16686 -0.09230 0.000001000.00000 86 D40 -0.05404 -0.04996 0.000001000.00000 87 D41 0.01339 0.01913 0.000001000.00000 88 D42 -0.16277 -0.09422 0.000001000.00000 RFO step: Lambda0=5.533927483D-06 Lambda=-9.90079324D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07946540 RMS(Int)= 0.00368113 Iteration 2 RMS(Cart)= 0.00389471 RMS(Int)= 0.00153430 Iteration 3 RMS(Cart)= 0.00001504 RMS(Int)= 0.00153427 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00153427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62328 0.00356 0.00000 0.02119 0.02018 2.64346 R2 3.73037 0.01832 0.00000 0.00415 0.00408 3.73446 R3 2.03288 -0.00003 0.00000 -0.00030 -0.00030 2.03258 R4 2.03237 0.00013 0.00000 0.00523 0.00523 2.03760 R5 2.66890 -0.01621 0.00000 -0.05125 -0.05261 2.61629 R6 2.04994 -0.00604 0.00000 -0.00523 -0.00523 2.04471 R7 3.71195 0.01953 0.00000 0.01418 0.01425 3.72620 R8 2.03179 0.00017 0.00000 0.00411 0.00411 2.03589 R9 2.03211 0.00022 0.00000 0.00446 0.00446 2.03657 R10 2.60444 0.01050 0.00000 0.06039 0.06175 2.66618 R11 2.03480 -0.00018 0.00000 -0.00212 -0.00212 2.03267 R12 2.03119 -0.00013 0.00000 0.00095 0.00095 2.03214 R13 2.64201 -0.01022 0.00000 -0.01972 -0.01873 2.62328 R14 2.05156 -0.00579 0.00000 0.00030 0.00030 2.05186 R15 2.03561 -0.00028 0.00000 -0.00423 -0.00423 2.03138 R16 2.03078 0.00008 0.00000 0.00477 0.00477 2.03556 A1 1.80947 0.00564 0.00000 0.04597 0.04646 1.85593 A2 2.06533 0.00143 0.00000 0.01446 0.01213 2.07746 A3 2.06921 -0.00329 0.00000 -0.06914 -0.07223 1.99698 A4 1.75835 -0.00118 0.00000 -0.02369 -0.02259 1.73576 A5 1.68316 -0.00288 0.00000 0.09416 0.09513 1.77829 A6 1.98304 0.00068 0.00000 -0.01544 -0.01702 1.96601 A7 2.05503 0.00240 0.00000 0.00601 0.00736 2.06238 A8 2.02357 0.00011 0.00000 0.02867 0.02781 2.05138 A9 2.04537 -0.00141 0.00000 -0.00500 -0.00709 2.03828 A10 1.87280 -0.00278 0.00000 -0.04770 -0.04836 1.82444 A11 2.06520 -0.00142 0.00000 -0.02996 -0.03034 2.03486 A12 2.05590 0.00043 0.00000 -0.01811 -0.01685 2.03905 A13 1.70602 0.00807 0.00000 0.08208 0.08154 1.78755 A14 1.68072 -0.00294 0.00000 0.08601 0.08592 1.76663 A15 1.98946 -0.00032 0.00000 -0.02144 -0.02816 1.96129 A16 1.78042 0.00673 0.00000 0.12539 0.12725 1.90767 A17 1.70134 -0.00420 0.00000 -0.05458 -0.05464 1.64670 A18 1.75193 -0.00004 0.00000 -0.01936 -0.02122 1.73071 A19 2.06229 -0.00103 0.00000 -0.00550 -0.00576 2.05653 A20 2.08622 -0.00179 0.00000 -0.02158 -0.02244 2.06377 A21 1.97968 0.00118 0.00000 -0.00671 -0.00797 1.97171 A22 2.09895 -0.00323 0.00000 -0.08666 -0.08692 2.01203 A23 2.01268 0.00227 0.00000 0.06105 0.06144 2.07412 A24 2.03939 0.00047 0.00000 0.02383 0.02495 2.06433 A25 1.83766 -0.00147 0.00000 0.03476 0.03764 1.87529 A26 1.67340 -0.00389 0.00000 -0.05107 -0.05213 1.62128 A27 1.75201 0.00597 0.00000 0.02431 0.02345 1.77546 A28 2.04264 0.00266 0.00000 0.05243 0.05145 2.09409 A29 2.08752 -0.00352 0.00000 -0.04569 -0.04543 2.04210 A30 1.97815 0.00056 0.00000 -0.01289 -0.01227 1.96588 D1 1.09060 -0.00058 0.00000 0.01539 0.01249 1.10309 D2 -1.45943 -0.00190 0.00000 -0.03235 -0.03503 -1.49446 D3 3.01813 0.00239 0.00000 0.02363 0.02230 3.04043 D4 0.46810 0.00107 0.00000 -0.02411 -0.02523 0.44287 D5 -0.74716 0.00065 0.00000 -0.09954 -0.09832 -0.84548 D6 2.98599 -0.00067 0.00000 -0.14728 -0.14584 2.84015 D7 -0.02658 0.00438 0.00000 0.00528 0.00147 -0.02511 D8 -2.12311 0.00339 0.00000 -0.04145 -0.04368 -2.16679 D9 2.15167 0.00260 0.00000 -0.02016 -0.02204 2.12963 D10 -2.17182 0.00113 0.00000 -0.01846 -0.02020 -2.19203 D11 2.01483 0.00014 0.00000 -0.06518 -0.06535 1.94948 D12 0.00643 -0.00066 0.00000 -0.04389 -0.04372 -0.03729 D13 2.09406 0.00144 0.00000 -0.02217 -0.02252 2.07153 D14 -0.00247 0.00045 0.00000 -0.06890 -0.06767 -0.07015 D15 -2.01087 -0.00035 0.00000 -0.04761 -0.04604 -2.05691 D16 -1.10942 0.00591 0.00000 0.05730 0.05726 -1.05216 D17 -3.01476 -0.00155 0.00000 0.00273 0.00396 -3.01080 D18 0.75989 0.00070 0.00000 0.12348 0.12313 0.88302 D19 1.43323 0.00778 0.00000 0.11708 0.11621 1.54944 D20 -0.47211 0.00032 0.00000 0.06251 0.06291 -0.40920 D21 -2.98065 0.00257 0.00000 0.18326 0.18209 -2.79856 D22 -0.00245 -0.00005 0.00000 -0.04071 -0.03831 -0.04076 D23 2.10885 -0.00062 0.00000 -0.02918 -0.02878 2.08008 D24 -2.15714 -0.00052 0.00000 -0.05519 -0.05413 -2.21127 D25 2.14349 0.00108 0.00000 -0.05359 -0.05422 2.08928 D26 -2.02838 0.00050 0.00000 -0.04206 -0.04468 -2.07307 D27 -0.01120 0.00061 0.00000 -0.06807 -0.07003 -0.08123 D28 -2.12685 0.00165 0.00000 -0.04285 -0.03949 -2.16634 D29 -0.01554 0.00108 0.00000 -0.03131 -0.02996 -0.04550 D30 2.00164 0.00119 0.00000 -0.05733 -0.05531 1.94634 D31 1.12064 -0.00218 0.00000 -0.06376 -0.06174 1.05889 D32 -1.47466 -0.00147 0.00000 -0.07017 -0.06890 -1.54355 D33 -0.71820 -0.00092 0.00000 -0.07359 -0.07307 -0.79127 D34 2.96970 -0.00021 0.00000 -0.08001 -0.08023 2.88947 D35 3.03006 0.00156 0.00000 -0.01194 -0.01094 3.01913 D36 0.43477 0.00227 0.00000 -0.01835 -0.01809 0.41668 D37 -1.13536 0.00704 0.00000 0.13114 0.12940 -1.00596 D38 0.69712 0.00261 0.00000 0.11284 0.11252 0.80965 D39 -3.08542 0.00240 0.00000 0.09919 0.09796 -2.98746 D40 1.45191 0.00684 0.00000 0.14808 0.14775 1.59966 D41 -2.99879 0.00241 0.00000 0.12978 0.13087 -2.86791 D42 -0.49815 0.00219 0.00000 0.11613 0.11631 -0.38184 Item Value Threshold Converged? Maximum Force 0.019532 0.000450 NO RMS Force 0.004624 0.000300 NO Maximum Displacement 0.329454 0.001800 NO RMS Displacement 0.079424 0.001200 NO Predicted change in Energy=-6.637728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830527 -2.239918 1.297077 2 6 0 -0.569948 -0.937680 1.736484 3 6 0 -0.612401 0.086736 0.806131 4 6 0 0.770343 -0.388691 -0.516771 5 6 0 1.418283 -1.573715 -0.108747 6 6 0 0.598354 -2.687825 0.007503 7 1 0 -0.709450 -3.057199 1.985768 8 1 0 0.116985 -0.816934 2.563709 9 1 0 2.281641 -1.499901 0.545561 10 1 0 -0.103673 -2.921867 -0.772191 11 1 0 1.029330 -3.567688 0.455158 12 1 0 -1.716188 -2.336580 0.689718 13 1 0 -0.287393 1.057290 1.142396 14 1 0 -1.489527 0.141221 0.182326 15 1 0 0.078952 -0.451728 -1.338365 16 1 0 1.334018 0.527087 -0.511941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398859 0.000000 3 C 2.387871 1.384481 0.000000 4 C 3.046288 2.678605 1.971822 0.000000 5 C 2.734468 2.786122 2.778089 1.410883 0.000000 6 C 1.976189 2.723474 3.130803 2.364415 1.388179 7 H 1.075594 2.138683 3.359359 3.946318 3.333912 8 H 2.127680 1.082016 2.106586 3.177991 3.067265 9 H 3.286030 3.141010 3.310709 2.155774 1.085797 10 H 2.296789 3.232315 3.435346 2.691862 2.138697 11 H 2.435338 3.334131 4.021602 3.334328 2.108366 12 H 1.078249 2.089618 2.665400 3.381230 3.323314 13 H 3.345221 2.100638 1.077348 2.441823 3.375925 14 H 2.710494 2.103583 1.077706 2.424160 3.388375 15 H 3.312149 3.179924 2.316630 1.075645 2.136498 16 H 3.951471 3.290295 2.391604 1.075362 2.140802 6 7 8 9 10 6 C 0.000000 7 H 2.400067 0.000000 8 H 3.204082 2.456786 0.000000 9 H 2.129349 3.666879 3.037285 0.000000 10 H 1.074960 2.826945 3.950653 3.073790 0.000000 11 H 1.077170 2.372072 3.583994 2.419133 1.790857 12 H 2.438420 1.792361 3.030130 4.086985 2.253872 13 H 4.012283 4.221187 2.386706 3.673604 4.419625 14 H 3.520413 3.753773 3.028189 4.128793 3.494882 15 H 2.661065 4.296501 3.919312 3.082156 2.540766 16 H 3.338665 4.823010 3.570320 2.474870 3.745661 11 12 13 14 15 11 H 0.000000 12 H 3.018032 0.000000 13 H 4.857620 3.710084 0.000000 14 H 4.491669 2.539354 1.790542 0.000000 15 H 3.718757 3.299745 2.926691 2.263673 0.000000 16 H 4.218448 4.352968 2.376324 2.933139 1.793390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548071 1.431023 -0.185110 2 6 0 1.294237 0.426966 0.440920 3 6 0 1.342503 -0.820652 -0.157334 4 6 0 -0.536624 -1.415466 -0.213537 5 6 0 -1.351775 -0.444743 0.405992 6 6 0 -1.328702 0.812119 -0.182909 7 1 0 0.423021 2.375976 0.313216 8 1 0 1.361161 0.452949 1.520551 9 1 0 -1.519756 -0.508045 1.476848 10 1 0 -1.418404 0.907150 -1.249897 11 1 0 -1.821634 1.609761 0.347260 12 1 0 0.744597 1.540603 -1.239620 13 1 0 1.817743 -1.607079 0.405122 14 1 0 1.602813 -0.849047 -1.202744 15 1 0 -0.567597 -1.486652 -1.286377 16 1 0 -0.428197 -2.371103 0.267510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6357091 3.9983654 2.5140281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0737919446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.831239 0.004105 0.015220 -0.555691 Ang= 67.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724719. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.592530266 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014835101 0.006893364 0.022995000 2 6 0.010825953 -0.017372237 -0.000153470 3 6 -0.009437591 0.013933568 0.013093068 4 6 0.019604243 0.001477801 -0.005319532 5 6 -0.020785121 0.018012340 0.001036607 6 6 0.010941868 -0.016346430 -0.001789325 7 1 -0.000816254 0.001202346 0.002247721 8 1 -0.002830420 -0.001308690 -0.001937822 9 1 -0.005287812 0.000179155 -0.006325933 10 1 0.000631922 0.003689297 -0.002001940 11 1 -0.001561133 -0.001294051 -0.000818728 12 1 0.006305383 -0.004258243 -0.008588313 13 1 0.000004069 0.000616336 -0.002018636 14 1 0.005713397 -0.003040818 -0.008047903 15 1 -0.000342612 -0.002313961 0.000342950 16 1 0.001869210 -0.000069776 -0.002713744 ------------------------------------------------------------------- Cartesian Forces: Max 0.022995000 RMS 0.008664076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017226080 RMS 0.004589638 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19401 0.00061 0.01044 0.01426 0.01835 Eigenvalues --- 0.02189 0.02306 0.02591 0.02760 0.02856 Eigenvalues --- 0.02982 0.03444 0.04362 0.05141 0.05430 Eigenvalues --- 0.05600 0.05977 0.06283 0.06662 0.06715 Eigenvalues --- 0.06994 0.08006 0.09421 0.11132 0.14030 Eigenvalues --- 0.15332 0.18311 0.29817 0.35382 0.35989 Eigenvalues --- 0.38011 0.38159 0.38235 0.38478 0.38687 Eigenvalues --- 0.38797 0.38902 0.38943 0.40414 0.42092 Eigenvalues --- 0.45935 0.645921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61655 -0.53829 -0.23731 -0.22612 0.20931 R1 D35 D17 A16 D36 1 0.20469 -0.10172 0.09943 -0.09859 -0.09859 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06413 0.20469 -0.00060 -0.19401 2 R2 -0.58007 -0.53829 0.00218 0.00061 3 R3 0.00416 -0.00266 -0.00153 0.01044 4 R4 0.00346 -0.00358 0.00028 0.01426 5 R5 -0.06217 -0.22612 0.00051 0.01835 6 R6 0.00001 0.00249 -0.00062 0.02189 7 R7 0.57864 0.61655 -0.00068 0.02306 8 R8 -0.00417 0.00092 -0.00151 0.02591 9 R9 -0.00346 0.00339 0.00105 0.02760 10 R10 -0.06664 -0.23731 -0.00152 0.02856 11 R11 -0.00347 0.00347 -0.00041 0.02982 12 R12 -0.00417 0.00093 0.00656 0.03444 13 R13 0.06450 0.20931 0.00464 0.04362 14 R14 0.00002 0.00397 -0.00696 0.05141 15 R15 0.00345 -0.00357 0.00279 0.05430 16 R16 0.00416 -0.00294 0.00253 0.05600 17 A1 0.10860 0.08659 0.00043 0.05977 18 A2 -0.05197 -0.03407 0.00050 0.06283 19 A3 -0.03972 -0.04166 0.00341 0.06662 20 A4 0.04581 -0.00089 -0.00208 0.06715 21 A5 0.01439 0.02483 0.00570 0.06994 22 A6 -0.03047 -0.00336 0.00348 0.08006 23 A7 0.00362 0.00438 0.00310 0.09421 24 A8 -0.01151 -0.01186 -0.00008 0.11132 25 A9 0.00814 0.00531 0.00368 0.14030 26 A10 -0.10347 -0.07951 -0.00713 0.15332 27 A11 0.05120 0.04084 0.02138 0.18311 28 A12 0.03880 0.03946 -0.00182 0.29817 29 A13 -0.05006 -0.01414 0.00349 0.35382 30 A14 -0.01425 -0.02048 0.00250 0.35989 31 A15 0.03169 0.00222 0.00041 0.38011 32 A16 -0.11052 -0.09859 -0.00041 0.38159 33 A17 -0.00949 -0.01549 -0.00065 0.38235 34 A18 -0.04621 -0.00410 -0.00057 0.38478 35 A19 0.03052 0.04066 0.00212 0.38687 36 A20 0.05432 0.03869 -0.00214 0.38797 37 A21 0.02344 -0.00304 -0.00027 0.38902 38 A22 -0.00371 -0.00072 -0.00015 0.38943 39 A23 0.00924 -0.00207 -0.00864 0.40414 40 A24 -0.00623 0.00093 -0.01703 0.42092 41 A25 0.10703 0.09187 0.01799 0.45935 42 A26 0.00855 0.02042 0.01999 0.64592 43 A27 0.04871 -0.00288 0.000001000.00000 44 A28 -0.02804 -0.03767 0.000001000.00000 45 A29 -0.05317 -0.03259 0.000001000.00000 46 A30 -0.02285 0.00048 0.000001000.00000 47 D1 0.05694 0.04500 0.000001000.00000 48 D2 0.05395 0.04750 0.000001000.00000 49 D3 0.16402 0.08714 0.000001000.00000 50 D4 0.16103 0.08964 0.000001000.00000 51 D5 -0.00639 -0.01664 0.000001000.00000 52 D6 -0.00938 -0.01414 0.000001000.00000 53 D7 -0.00357 -0.00691 0.000001000.00000 54 D8 -0.00478 0.00145 0.000001000.00000 55 D9 0.00952 -0.00371 0.000001000.00000 56 D10 -0.01041 -0.00310 0.000001000.00000 57 D11 -0.01161 0.00526 0.000001000.00000 58 D12 0.00269 0.00010 0.000001000.00000 59 D13 0.00344 -0.00636 0.000001000.00000 60 D14 0.00224 0.00200 0.000001000.00000 61 D15 0.01653 -0.00316 0.000001000.00000 62 D16 0.05965 0.05058 0.000001000.00000 63 D17 0.16275 0.09943 0.000001000.00000 64 D18 -0.00566 -0.00665 0.000001000.00000 65 D19 0.05655 0.04279 0.000001000.00000 66 D20 0.15965 0.09164 0.000001000.00000 67 D21 -0.00876 -0.01444 0.000001000.00000 68 D22 0.00051 -0.00366 0.000001000.00000 69 D23 -0.00377 0.00411 0.000001000.00000 70 D24 0.01106 -0.00290 0.000001000.00000 71 D25 -0.00823 0.00209 0.000001000.00000 72 D26 -0.01252 0.00986 0.000001000.00000 73 D27 0.00232 0.00285 0.000001000.00000 74 D28 0.00449 -0.00720 0.000001000.00000 75 D29 0.00020 0.00057 0.000001000.00000 76 D30 0.01503 -0.00645 0.000001000.00000 77 D31 -0.05728 -0.04821 0.000001000.00000 78 D32 -0.05389 -0.04508 0.000001000.00000 79 D33 0.01057 0.01413 0.000001000.00000 80 D34 0.01395 0.01726 0.000001000.00000 81 D35 -0.16412 -0.10172 0.000001000.00000 82 D36 -0.16073 -0.09859 0.000001000.00000 83 D37 -0.05647 -0.04752 0.000001000.00000 84 D38 0.01311 0.02213 0.000001000.00000 85 D39 -0.16177 -0.08913 0.000001000.00000 86 D40 -0.05482 -0.05160 0.000001000.00000 87 D41 0.01476 0.01804 0.000001000.00000 88 D42 -0.16013 -0.09322 0.000001000.00000 RFO step: Lambda0=1.866476390D-06 Lambda=-9.10652761D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04819993 RMS(Int)= 0.00211095 Iteration 2 RMS(Cart)= 0.00195889 RMS(Int)= 0.00096116 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00096115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64346 -0.00418 0.00000 -0.01940 -0.01968 2.62378 R2 3.73446 0.00824 0.00000 0.02400 0.02430 3.75876 R3 2.03258 0.00043 0.00000 0.00035 0.00035 2.03293 R4 2.03760 0.00004 0.00000 -0.00214 -0.00214 2.03546 R5 2.61629 0.01362 0.00000 0.01847 0.01881 2.63510 R6 2.04471 -0.00342 0.00000 0.00630 0.00630 2.05102 R7 3.72620 0.00617 0.00000 0.01375 0.01351 3.73971 R8 2.03589 -0.00007 0.00000 -0.00173 -0.00173 2.03416 R9 2.03657 -0.00015 0.00000 -0.00360 -0.00360 2.03297 R10 2.66618 -0.01154 0.00000 -0.02943 -0.02996 2.63622 R11 2.03267 0.00009 0.00000 0.00298 0.00298 2.03565 R12 2.03214 0.00091 0.00000 0.00036 0.00036 2.03250 R13 2.62328 0.00697 0.00000 0.01917 0.01954 2.64282 R14 2.05186 -0.00800 0.00000 -0.00947 -0.00947 2.04239 R15 2.03138 0.00024 0.00000 0.00235 0.00235 2.03373 R16 2.03556 0.00009 0.00000 -0.00167 -0.00167 2.03389 A1 1.85593 -0.00445 0.00000 -0.04475 -0.04445 1.81148 A2 2.07746 -0.00264 0.00000 -0.00511 -0.00582 2.07164 A3 1.99698 0.00762 0.00000 0.07882 0.07450 2.07148 A4 1.73576 0.00676 0.00000 0.02318 0.02292 1.75867 A5 1.77829 -0.00975 0.00000 -0.09620 -0.09326 1.68504 A6 1.96601 0.00003 0.00000 0.00709 0.00542 1.97143 A7 2.06238 0.00886 0.00000 0.04318 0.04207 2.10446 A8 2.05138 -0.00390 0.00000 -0.01682 -0.01808 2.03330 A9 2.03828 -0.00343 0.00000 0.00655 0.00652 2.04481 A10 1.82444 0.00188 0.00000 0.00795 0.00913 1.83357 A11 2.03486 0.00132 0.00000 0.00701 0.00582 2.04068 A12 2.03905 0.00237 0.00000 0.05301 0.05218 2.09123 A13 1.78755 -0.00071 0.00000 -0.03039 -0.03007 1.75749 A14 1.76663 -0.00786 0.00000 -0.07981 -0.08042 1.68622 A15 1.96129 0.00091 0.00000 0.01123 0.00790 1.96920 A16 1.90767 -0.00848 0.00000 -0.05664 -0.05696 1.85070 A17 1.64670 0.00173 0.00000 0.05798 0.05786 1.70456 A18 1.73071 0.00644 0.00000 -0.00656 -0.00606 1.72465 A19 2.05653 -0.00042 0.00000 -0.02317 -0.02250 2.03404 A20 2.06377 0.00118 0.00000 0.03099 0.03082 2.09459 A21 1.97171 -0.00022 0.00000 -0.00227 -0.00249 1.96922 A22 2.01203 0.01723 0.00000 0.05218 0.05216 2.06419 A23 2.07412 -0.00766 0.00000 -0.02679 -0.02737 2.04675 A24 2.06433 -0.00698 0.00000 -0.00591 -0.00612 2.05821 A25 1.87529 -0.00348 0.00000 -0.00938 -0.00885 1.86645 A26 1.62128 0.00321 0.00000 0.07022 0.07047 1.69174 A27 1.77546 -0.00021 0.00000 -0.03135 -0.03115 1.74431 A28 2.09409 -0.00426 0.00000 -0.04263 -0.04254 2.05155 A29 2.04210 0.00428 0.00000 0.02267 0.02188 2.06397 A30 1.96588 0.00023 0.00000 0.00154 0.00195 1.96783 D1 1.10309 -0.00462 0.00000 0.01769 0.01738 1.12047 D2 -1.49446 -0.00641 0.00000 -0.04658 -0.04666 -1.54113 D3 3.04043 -0.00065 0.00000 0.01254 0.01226 3.05268 D4 0.44287 -0.00244 0.00000 -0.05173 -0.05179 0.39108 D5 -0.84548 0.00604 0.00000 0.12160 0.12373 -0.72175 D6 2.84015 0.00425 0.00000 0.05733 0.05969 2.89984 D7 -0.02511 -0.00445 0.00000 -0.03601 -0.03653 -0.06164 D8 -2.16679 -0.00024 0.00000 -0.01599 -0.01718 -2.18398 D9 2.12963 -0.00125 0.00000 -0.03048 -0.03111 2.09852 D10 -2.19203 -0.00287 0.00000 -0.02323 -0.02270 -2.21472 D11 1.94948 0.00133 0.00000 -0.00321 -0.00335 1.94613 D12 -0.03729 0.00033 0.00000 -0.01770 -0.01727 -0.05457 D13 2.07153 -0.00224 0.00000 -0.01050 -0.00886 2.06267 D14 -0.07015 0.00197 0.00000 0.00951 0.01048 -0.05966 D15 -2.05691 0.00096 0.00000 -0.00497 -0.00344 -2.06036 D16 -1.05216 0.00066 0.00000 -0.00758 -0.00658 -1.05874 D17 -3.01080 -0.00033 0.00000 0.02092 0.02138 -2.98943 D18 0.88302 -0.00657 0.00000 -0.07455 -0.07505 0.80798 D19 1.54944 0.00226 0.00000 0.04887 0.05037 1.59981 D20 -0.40920 0.00127 0.00000 0.07737 0.07833 -0.33087 D21 -2.79856 -0.00497 0.00000 -0.01810 -0.01809 -2.81665 D22 -0.04076 0.00033 0.00000 -0.04112 -0.04020 -0.08097 D23 2.08008 -0.00192 0.00000 -0.05735 -0.05760 2.02248 D24 -2.21127 -0.00078 0.00000 -0.04848 -0.04849 -2.25976 D25 2.08928 0.00228 0.00000 -0.04342 -0.04323 2.04605 D26 -2.07307 0.00003 0.00000 -0.05965 -0.06063 -2.13369 D27 -0.08123 0.00117 0.00000 -0.05078 -0.05151 -0.13274 D28 -2.16634 0.00033 0.00000 -0.06871 -0.06727 -2.23361 D29 -0.04550 -0.00192 0.00000 -0.08494 -0.08467 -0.13017 D30 1.94634 -0.00078 0.00000 -0.07607 -0.07556 1.87078 D31 1.05889 -0.00127 0.00000 0.03550 0.03583 1.09472 D32 -1.54355 -0.00413 0.00000 0.00043 0.00109 -1.54246 D33 -0.79127 0.00230 0.00000 0.01219 0.01187 -0.77940 D34 2.88947 -0.00056 0.00000 -0.02288 -0.02286 2.86660 D35 3.01913 0.00156 0.00000 0.00462 0.00415 3.02328 D36 0.41668 -0.00130 0.00000 -0.03045 -0.03058 0.38609 D37 -1.00596 -0.00229 0.00000 -0.02237 -0.02241 -1.02837 D38 0.80965 -0.00263 0.00000 0.03883 0.03863 0.84828 D39 -2.98746 -0.00203 0.00000 0.01072 0.01080 -2.97667 D40 1.59966 0.00027 0.00000 0.00557 0.00583 1.60549 D41 -2.86791 -0.00007 0.00000 0.06678 0.06687 -2.80105 D42 -0.38184 0.00053 0.00000 0.03866 0.03903 -0.34281 Item Value Threshold Converged? Maximum Force 0.017226 0.000450 NO RMS Force 0.004590 0.000300 NO Maximum Displacement 0.149431 0.001800 NO RMS Displacement 0.048699 0.001200 NO Predicted change in Energy=-5.174922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860630 -2.256268 1.325085 2 6 0 -0.558314 -0.965136 1.736624 3 6 0 -0.590092 0.094021 0.830189 4 6 0 0.754075 -0.367456 -0.546974 5 6 0 1.367921 -1.540905 -0.108435 6 6 0 0.581549 -2.689606 0.025602 7 1 0 -0.746563 -3.062539 2.028093 8 1 0 0.112979 -0.871753 2.584346 9 1 0 2.228148 -1.438130 0.537740 10 1 0 -0.060017 -2.952381 -0.797539 11 1 0 1.013641 -3.549536 0.507483 12 1 0 -1.684807 -2.403290 0.647368 13 1 0 -0.208317 1.040363 1.172804 14 1 0 -1.424236 0.198828 0.158943 15 1 0 0.078982 -0.460152 -1.381278 16 1 0 1.304481 0.556549 -0.556233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388445 0.000000 3 C 2.417017 1.394435 0.000000 4 C 3.111187 2.700816 1.978970 0.000000 5 C 2.744661 2.728761 2.718054 1.395029 0.000000 6 C 1.989050 2.683409 3.125490 2.397914 1.398521 7 H 1.075781 2.125909 3.379841 4.018252 3.369149 8 H 2.109629 1.085351 2.122286 3.235812 3.045277 9 H 3.290867 3.070084 3.221101 2.120339 1.080784 10 H 2.372991 3.258746 3.494430 2.721648 2.122767 11 H 2.419484 3.265112 3.993947 3.362275 2.130603 12 H 1.077119 2.126912 2.732835 3.393997 3.260997 13 H 3.363998 2.112444 1.076430 2.421939 3.284669 14 H 2.775795 2.143295 1.075803 2.358820 3.300652 15 H 3.381317 3.222184 2.375995 1.077221 2.109389 16 H 4.017337 3.323060 2.392803 1.075554 2.145661 6 7 8 9 10 6 C 0.000000 7 H 2.431652 0.000000 8 H 3.173535 2.418217 0.000000 9 H 2.130672 3.702534 2.997218 0.000000 10 H 1.076206 2.909927 3.974429 3.051495 0.000000 11 H 1.076286 2.376497 3.506433 2.435976 1.792323 12 H 2.367476 1.794802 3.054427 4.031720 2.242587 13 H 3.981537 4.225522 2.398306 3.533072 4.454913 14 H 3.519092 3.819618 3.064597 4.020327 3.564557 15 H 2.683719 4.367808 3.987072 3.042693 2.563450 16 H 3.376194 4.897276 3.650063 2.455337 3.772621 11 12 13 14 15 11 H 0.000000 12 H 2.935144 0.000000 13 H 4.796146 3.783498 0.000000 14 H 4.484970 2.660353 1.792918 0.000000 15 H 3.739692 3.316948 2.976142 2.250822 0.000000 16 H 4.251590 4.375517 2.347809 2.843473 1.793384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070377 1.142327 -0.210449 2 6 0 1.348748 -0.066407 0.413453 3 6 0 0.922058 -1.269330 -0.148117 4 6 0 -1.051054 -1.133410 -0.216515 5 6 0 -1.376719 0.067636 0.413991 6 6 0 -0.914359 1.259749 -0.152534 7 1 0 1.340374 2.055864 0.289407 8 1 0 1.469513 -0.038316 1.491698 9 1 0 -1.526660 0.040455 1.483978 10 1 0 -1.066946 1.400983 -1.208465 11 1 0 -1.030314 2.169887 0.410135 12 1 0 1.165906 1.205432 -1.281466 13 1 0 1.040611 -2.155924 0.450713 14 1 0 1.070134 -1.451883 -1.197926 15 1 0 -1.159808 -1.159552 -1.287914 16 1 0 -1.297111 -2.070334 0.250869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349812 4.0747848 2.5077350 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9315736389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981487 0.001216 -0.009420 0.191295 Ang= 22.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.596614543 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008126418 0.002702880 0.008585752 2 6 -0.002696170 0.000314948 0.001277727 3 6 -0.003149463 0.004026898 0.012779063 4 6 0.010682855 -0.002193995 -0.010313013 5 6 -0.006110561 -0.000062213 0.003010137 6 6 0.018374948 -0.004115705 -0.008932874 7 1 -0.000025655 0.000894707 0.000712060 8 1 -0.003971362 0.000435626 -0.004947037 9 1 -0.002930462 -0.001073933 -0.001170046 10 1 -0.004788636 0.002725893 0.002608919 11 1 0.002106530 -0.000037530 -0.002225137 12 1 0.002100013 0.001668680 -0.001815934 13 1 -0.002060284 0.000571248 0.000432575 14 1 0.000923023 -0.004345737 -0.001588363 15 1 -0.004029050 0.000840118 0.003162306 16 1 0.003700695 -0.002351885 -0.001576136 ------------------------------------------------------------------- Cartesian Forces: Max 0.018374948 RMS 0.005076794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012173361 RMS 0.002715856 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19416 0.00284 0.00893 0.01649 0.01864 Eigenvalues --- 0.02158 0.02291 0.02644 0.02775 0.02934 Eigenvalues --- 0.02997 0.03759 0.04845 0.05211 0.05441 Eigenvalues --- 0.05674 0.06079 0.06293 0.06630 0.06789 Eigenvalues --- 0.06924 0.07978 0.09679 0.11535 0.14226 Eigenvalues --- 0.15382 0.19209 0.29990 0.35412 0.36026 Eigenvalues --- 0.38012 0.38161 0.38238 0.38481 0.38695 Eigenvalues --- 0.38798 0.38902 0.38944 0.40487 0.42218 Eigenvalues --- 0.45921 0.654781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61635 -0.53764 -0.23486 -0.22920 0.20968 R1 D35 D17 D36 A16 1 0.20488 -0.10191 0.10141 -0.09937 -0.09616 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06388 0.20488 -0.00014 -0.19416 2 R2 -0.58075 -0.53764 -0.00267 0.00284 3 R3 0.00415 -0.00267 0.00229 0.00893 4 R4 0.00345 -0.00361 0.00312 0.01649 5 R5 -0.06528 -0.22920 -0.00082 0.01864 6 R6 0.00001 0.00231 0.00124 0.02158 7 R7 0.57936 0.61635 -0.00089 0.02291 8 R8 -0.00417 0.00094 -0.00038 0.02644 9 R9 -0.00346 0.00338 -0.00005 0.02775 10 R10 -0.06318 -0.23486 0.00199 0.02934 11 R11 -0.00346 0.00348 -0.00034 0.02997 12 R12 -0.00417 0.00091 -0.00060 0.03759 13 R13 0.06454 0.20968 -0.00316 0.04845 14 R14 0.00001 0.00393 -0.00064 0.05211 15 R15 0.00345 -0.00357 -0.00112 0.05441 16 R16 0.00415 -0.00294 -0.00029 0.05674 17 A1 0.10736 0.08744 0.00184 0.06079 18 A2 -0.04944 -0.03390 0.00064 0.06293 19 A3 -0.02775 -0.03257 0.00216 0.06630 20 A4 0.04897 0.00088 -0.00067 0.06789 21 A5 0.00810 0.01914 -0.00240 0.06924 22 A6 -0.02360 0.00054 0.00127 0.07978 23 A7 0.00371 0.00469 -0.00161 0.09679 24 A8 -0.01065 -0.01166 -0.00003 0.11535 25 A9 0.00680 0.00453 -0.00161 0.14226 26 A10 -0.10757 -0.08462 -0.00274 0.15382 27 A11 0.04796 0.03919 -0.00420 0.19209 28 A12 0.03246 0.03459 -0.00017 0.29990 29 A13 -0.04981 -0.01301 0.00282 0.35412 30 A14 -0.00804 -0.01486 -0.00204 0.36026 31 A15 0.02433 -0.00277 0.00005 0.38012 32 A16 -0.10685 -0.09616 0.00016 0.38161 33 A17 -0.01078 -0.01695 0.00037 0.38238 34 A18 -0.04708 -0.00365 0.00022 0.38481 35 A19 0.03105 0.04147 -0.00065 0.38695 36 A20 0.05022 0.03603 0.00011 0.38798 37 A21 0.02469 -0.00300 -0.00028 0.38902 38 A22 -0.00370 -0.00111 0.00010 0.38944 39 A23 0.01039 -0.00069 0.00093 0.40487 40 A24 -0.00688 0.00049 0.00169 0.42218 41 A25 0.10804 0.09365 0.00220 0.45921 42 A26 0.01062 0.02202 0.02323 0.65478 43 A27 0.04742 -0.00425 0.000001000.00000 44 A28 -0.03448 -0.04301 0.000001000.00000 45 A29 -0.05013 -0.03057 0.000001000.00000 46 A30 -0.02562 -0.00022 0.000001000.00000 47 D1 0.05346 0.04220 0.000001000.00000 48 D2 0.05208 0.04655 0.000001000.00000 49 D3 0.16342 0.08666 0.000001000.00000 50 D4 0.16204 0.09101 0.000001000.00000 51 D5 -0.01336 -0.02335 0.000001000.00000 52 D6 -0.01474 -0.01899 0.000001000.00000 53 D7 -0.00272 -0.00590 0.000001000.00000 54 D8 -0.00518 0.00082 0.000001000.00000 55 D9 0.00862 -0.00351 0.000001000.00000 56 D10 -0.01061 -0.00299 0.000001000.00000 57 D11 -0.01307 0.00373 0.000001000.00000 58 D12 0.00073 -0.00060 0.000001000.00000 59 D13 0.00129 -0.00877 0.000001000.00000 60 D14 -0.00117 -0.00205 0.000001000.00000 61 D15 0.01263 -0.00639 0.000001000.00000 62 D16 0.05750 0.04982 0.000001000.00000 63 D17 0.16454 0.10141 0.000001000.00000 64 D18 -0.01094 -0.01046 0.000001000.00000 65 D19 0.05427 0.04117 0.000001000.00000 66 D20 0.16131 0.09276 0.000001000.00000 67 D21 -0.01417 -0.01911 0.000001000.00000 68 D22 0.00277 -0.00193 0.000001000.00000 69 D23 -0.00262 0.00496 0.000001000.00000 70 D24 0.01012 -0.00288 0.000001000.00000 71 D25 -0.00771 0.00281 0.000001000.00000 72 D26 -0.01310 0.00971 0.000001000.00000 73 D27 -0.00036 0.00186 0.000001000.00000 74 D28 0.00479 -0.00675 0.000001000.00000 75 D29 -0.00060 0.00014 0.000001000.00000 76 D30 0.01214 -0.00770 0.000001000.00000 77 D31 -0.05407 -0.04649 0.000001000.00000 78 D32 -0.05172 -0.04395 0.000001000.00000 79 D33 0.01027 0.01399 0.000001000.00000 80 D34 0.01263 0.01653 0.000001000.00000 81 D35 -0.16488 -0.10191 0.000001000.00000 82 D36 -0.16252 -0.09937 0.000001000.00000 83 D37 -0.05567 -0.04754 0.000001000.00000 84 D38 0.01016 0.01889 0.000001000.00000 85 D39 -0.16370 -0.09112 0.000001000.00000 86 D40 -0.05303 -0.05045 0.000001000.00000 87 D41 0.01279 0.01598 0.000001000.00000 88 D42 -0.16107 -0.09403 0.000001000.00000 RFO step: Lambda0=9.577025507D-08 Lambda=-3.74185479D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05086608 RMS(Int)= 0.00189481 Iteration 2 RMS(Cart)= 0.00190407 RMS(Int)= 0.00065707 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00065707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62378 -0.00236 0.00000 -0.01017 -0.01016 2.61362 R2 3.75876 0.01217 0.00000 0.06993 0.06986 3.82862 R3 2.03293 -0.00021 0.00000 -0.00291 -0.00291 2.03002 R4 2.03546 -0.00069 0.00000 -0.00395 -0.00395 2.03151 R5 2.63510 -0.00384 0.00000 -0.01032 -0.01056 2.62454 R6 2.05102 -0.00628 0.00000 -0.01251 -0.01251 2.03851 R7 3.73971 0.01166 0.00000 0.06645 0.06649 3.80620 R8 2.03416 -0.00009 0.00000 -0.00165 -0.00165 2.03250 R9 2.03297 -0.00015 0.00000 -0.00414 -0.00414 2.02883 R10 2.63622 -0.00213 0.00000 -0.00695 -0.00666 2.62956 R11 2.03565 0.00000 0.00000 0.00023 0.00023 2.03588 R12 2.03250 -0.00011 0.00000 -0.00214 -0.00214 2.03036 R13 2.64282 -0.00554 0.00000 -0.00870 -0.00870 2.63412 R14 2.04239 -0.00313 0.00000 0.00765 0.00765 2.05004 R15 2.03373 0.00019 0.00000 -0.00086 -0.00086 2.03288 R16 2.03389 -0.00012 0.00000 -0.00094 -0.00094 2.03295 A1 1.81148 0.00196 0.00000 -0.02758 -0.02837 1.78311 A2 2.07164 -0.00084 0.00000 0.01270 0.01076 2.08240 A3 2.07148 -0.00043 0.00000 0.01183 0.01109 2.08258 A4 1.75867 0.00116 0.00000 -0.04714 -0.04651 1.71216 A5 1.68504 -0.00322 0.00000 -0.01251 -0.01239 1.67265 A6 1.97143 0.00128 0.00000 0.02853 0.02727 1.99870 A7 2.10446 0.00091 0.00000 -0.00684 -0.00740 2.09706 A8 2.03330 0.00025 0.00000 0.00064 0.00096 2.03426 A9 2.04481 -0.00148 0.00000 0.00960 0.00966 2.05447 A10 1.83357 0.00079 0.00000 -0.01873 -0.01984 1.81373 A11 2.04068 -0.00041 0.00000 -0.00078 -0.00171 2.03897 A12 2.09123 -0.00061 0.00000 0.03023 0.02907 2.12030 A13 1.75749 0.00285 0.00000 -0.02541 -0.02516 1.73233 A14 1.68622 -0.00359 0.00000 -0.04241 -0.04145 1.64476 A15 1.96920 0.00104 0.00000 0.02483 0.02321 1.99241 A16 1.85070 0.00066 0.00000 -0.01176 -0.01260 1.83811 A17 1.70456 -0.00450 0.00000 -0.05809 -0.05834 1.64623 A18 1.72465 0.00356 0.00000 0.03185 0.03224 1.75689 A19 2.03404 0.00096 0.00000 -0.00179 -0.00284 2.03120 A20 2.09459 -0.00175 0.00000 0.01244 0.01234 2.10693 A21 1.96922 0.00089 0.00000 0.01203 0.01243 1.98165 A22 2.06419 0.00230 0.00000 -0.01608 -0.01658 2.04760 A23 2.04675 -0.00014 0.00000 0.00804 0.00808 2.05483 A24 2.05821 -0.00150 0.00000 0.02209 0.02211 2.08033 A25 1.86645 -0.00051 0.00000 -0.00356 -0.00468 1.86177 A26 1.69174 -0.00499 0.00000 -0.10130 -0.10067 1.59107 A27 1.74431 0.00379 0.00000 0.06279 0.06329 1.80760 A28 2.05155 0.00100 0.00000 0.02016 0.01816 2.06971 A29 2.06397 -0.00068 0.00000 -0.00522 -0.00573 2.05825 A30 1.96783 0.00077 0.00000 0.01118 0.01277 1.98060 D1 1.12047 -0.00280 0.00000 0.07600 0.07532 1.19579 D2 -1.54113 -0.00168 0.00000 0.06572 0.06536 -1.47577 D3 3.05268 -0.00043 0.00000 0.00514 0.00430 3.05698 D4 0.39108 0.00068 0.00000 -0.00514 -0.00566 0.38542 D5 -0.72175 0.00002 0.00000 0.10388 0.10399 -0.61776 D6 2.89984 0.00114 0.00000 0.09360 0.09403 2.99387 D7 -0.06164 -0.00043 0.00000 -0.06370 -0.06318 -0.12482 D8 -2.18398 0.00080 0.00000 -0.04082 -0.04177 -2.22574 D9 2.09852 0.00042 0.00000 -0.04069 -0.03965 2.05887 D10 -2.21472 -0.00075 0.00000 -0.04719 -0.04723 -2.26195 D11 1.94613 0.00048 0.00000 -0.02431 -0.02582 1.92030 D12 -0.05457 0.00010 0.00000 -0.02417 -0.02370 -0.07827 D13 2.06267 -0.00148 0.00000 -0.06345 -0.06325 1.99942 D14 -0.05966 -0.00025 0.00000 -0.04058 -0.04184 -0.10150 D15 -2.06036 -0.00063 0.00000 -0.04044 -0.03972 -2.10008 D16 -1.05874 0.00361 0.00000 -0.01672 -0.01643 -1.07517 D17 -2.98943 -0.00017 0.00000 0.02670 0.02722 -2.96220 D18 0.80798 -0.00058 0.00000 -0.06827 -0.06891 0.73907 D19 1.59981 0.00295 0.00000 -0.00878 -0.00872 1.59109 D20 -0.33087 -0.00083 0.00000 0.03464 0.03493 -0.29594 D21 -2.81665 -0.00124 0.00000 -0.06033 -0.06120 -2.87785 D22 -0.08097 0.00014 0.00000 -0.06155 -0.06183 -0.14280 D23 2.02248 -0.00046 0.00000 -0.09132 -0.09077 1.93170 D24 -2.25976 0.00019 0.00000 -0.08538 -0.08551 -2.34526 D25 2.04605 0.00123 0.00000 -0.08075 -0.08121 1.96483 D26 -2.13369 0.00063 0.00000 -0.11052 -0.11015 -2.24385 D27 -0.13274 0.00128 0.00000 -0.10458 -0.10489 -0.23763 D28 -2.23361 0.00198 0.00000 -0.07148 -0.07184 -2.30545 D29 -0.13017 0.00138 0.00000 -0.10125 -0.10078 -0.23095 D30 1.87078 0.00204 0.00000 -0.09531 -0.09551 1.77527 D31 1.09472 -0.00149 0.00000 0.05520 0.05488 1.14960 D32 -1.54246 -0.00238 0.00000 0.01998 0.01989 -1.52257 D33 -0.77940 0.00310 0.00000 0.13339 0.13328 -0.64612 D34 2.86660 0.00220 0.00000 0.09817 0.09829 2.96489 D35 3.02328 0.00258 0.00000 0.09356 0.09327 3.11654 D36 0.38609 0.00169 0.00000 0.05834 0.05828 0.44437 D37 -1.02837 0.00227 0.00000 0.00623 0.00644 -1.02193 D38 0.84828 -0.00369 0.00000 -0.11063 -0.11102 0.73726 D39 -2.97667 -0.00177 0.00000 -0.06742 -0.06713 -3.04380 D40 1.60549 0.00358 0.00000 0.03751 0.03768 1.64316 D41 -2.80105 -0.00239 0.00000 -0.07935 -0.07978 -2.88083 D42 -0.34281 -0.00046 0.00000 -0.03613 -0.03590 -0.37870 Item Value Threshold Converged? Maximum Force 0.012173 0.000450 NO RMS Force 0.002716 0.000300 NO Maximum Displacement 0.184665 0.001800 NO RMS Displacement 0.051113 0.001200 NO Predicted change in Energy=-2.317656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902970 -2.239491 1.306848 2 6 0 -0.560151 -0.972116 1.741718 3 6 0 -0.597852 0.101447 0.861414 4 6 0 0.746383 -0.387355 -0.556656 5 6 0 1.385911 -1.527364 -0.079517 6 6 0 0.619858 -2.685019 0.046991 7 1 0 -0.794213 -3.072550 1.976307 8 1 0 0.126665 -0.916412 2.571684 9 1 0 2.248057 -1.390352 0.564530 10 1 0 -0.072890 -2.932163 -0.738033 11 1 0 1.078839 -3.545903 0.500356 12 1 0 -1.684724 -2.352338 0.577595 13 1 0 -0.162240 1.023956 1.202056 14 1 0 -1.405323 0.227578 0.165195 15 1 0 0.004403 -0.539954 -1.322715 16 1 0 1.279046 0.540645 -0.653954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383068 0.000000 3 C 2.402395 1.388847 0.000000 4 C 3.102164 2.707674 2.014155 0.000000 5 C 2.769135 2.722563 2.733806 1.391503 0.000000 6 C 2.026016 2.683012 3.148094 2.379004 1.393917 7 H 1.074240 2.126415 3.369838 3.999952 3.371491 8 H 2.100118 1.078731 2.118014 3.232718 2.997970 9 H 3.346796 3.073552 3.226887 2.125579 1.084834 10 H 2.313086 3.198183 3.469382 2.679581 2.129602 11 H 2.506932 3.294183 4.030486 3.347272 2.122509 12 H 1.075027 2.127171 2.698686 3.325352 3.246718 13 H 3.348097 2.105676 1.075554 2.431144 3.247835 14 H 2.764446 2.153836 1.073611 2.351393 3.306160 15 H 3.259809 3.145828 2.354682 1.077342 2.104540 16 H 4.041669 3.377918 2.451934 1.074420 2.148967 6 7 8 9 10 6 C 0.000000 7 H 2.423228 0.000000 8 H 3.121743 2.418971 0.000000 9 H 2.143605 3.752107 2.958646 0.000000 10 H 1.075753 2.812056 3.880374 3.075817 0.000000 11 H 1.075790 2.431217 3.480123 2.453078 1.799101 12 H 2.388161 1.807792 3.052769 4.048747 2.159880 13 H 3.962619 4.216660 2.392566 3.470569 4.407132 14 H 3.549444 3.813716 3.073579 4.015513 3.546147 15 H 2.618432 4.235018 3.914462 3.052680 2.463837 16 H 3.366119 4.926647 3.722329 2.480409 3.727626 11 12 13 14 15 11 H 0.000000 12 H 3.011286 0.000000 13 H 4.787094 3.755964 0.000000 14 H 4.530182 2.627567 1.804039 0.000000 15 H 3.676103 3.122349 2.974568 2.188677 0.000000 16 H 4.251163 4.320878 2.399097 2.823978 1.799903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970291 1.229842 -0.237185 2 6 0 1.338956 0.078440 0.434557 3 6 0 1.071534 -1.167450 -0.117837 4 6 0 -0.937472 -1.216299 -0.253214 5 6 0 -1.378894 -0.080982 0.419455 6 6 0 -1.051656 1.156851 -0.131625 7 1 0 1.112263 2.183449 0.236597 8 1 0 1.404718 0.147115 1.509089 9 1 0 -1.538062 -0.158274 1.489762 10 1 0 -1.133704 1.284004 -1.196681 11 1 0 -1.307297 2.040307 0.426475 12 1 0 1.022940 1.252815 -1.310675 13 1 0 1.222976 -2.022427 0.516904 14 1 0 1.226191 -1.362666 -1.162161 15 1 0 -0.947488 -1.169194 -1.329479 16 1 0 -1.139089 -2.197532 0.135259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5714916 4.0194345 2.5124496 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9599023403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998684 -0.000121 0.005658 -0.050975 Ang= -5.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724747. 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) = -231.597771212 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164367 -0.000641166 0.010838072 2 6 -0.009409156 -0.002168480 -0.003645511 3 6 0.007417226 0.007068994 0.009491550 4 6 0.007108043 -0.002079136 -0.008012226 5 6 -0.007855802 0.001066182 -0.000409533 6 6 0.016392411 -0.003654067 -0.007577425 7 1 -0.002784506 0.000322793 0.001506393 8 1 -0.002540064 0.001774731 -0.000923061 9 1 -0.004215047 -0.003359018 -0.005137993 10 1 0.001864282 0.001438798 -0.000989400 11 1 -0.001905489 -0.000441398 0.001306101 12 1 0.000057227 0.001230754 0.000385915 13 1 -0.004568310 0.002290819 0.000407678 14 1 -0.001775476 -0.003426156 0.001389154 15 1 0.000715311 0.001052569 0.000269181 16 1 0.001663717 -0.000476219 0.001101105 ------------------------------------------------------------------- Cartesian Forces: Max 0.016392411 RMS 0.004742975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013241761 RMS 0.002708650 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19430 0.00101 0.01190 0.01529 0.01862 Eigenvalues --- 0.02157 0.02304 0.02706 0.02823 0.02981 Eigenvalues --- 0.03264 0.03864 0.05030 0.05381 0.05492 Eigenvalues --- 0.05679 0.06255 0.06415 0.06717 0.06829 Eigenvalues --- 0.07003 0.08066 0.09726 0.11601 0.14287 Eigenvalues --- 0.15509 0.19262 0.30036 0.35510 0.36059 Eigenvalues --- 0.38012 0.38161 0.38238 0.38490 0.38691 Eigenvalues --- 0.38796 0.38902 0.38945 0.40412 0.42144 Eigenvalues --- 0.46118 0.662191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61290 -0.53807 -0.23570 -0.22840 0.21009 R1 D35 D17 D36 A16 1 0.20536 -0.10586 0.10234 -0.10203 -0.09824 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06301 0.20536 -0.00160 -0.19430 2 R2 -0.57967 -0.53807 -0.00258 0.00101 3 R3 0.00415 -0.00258 0.00043 0.01190 4 R4 0.00345 -0.00351 -0.00179 0.01529 5 R5 -0.06483 -0.22840 -0.00033 0.01862 6 R6 0.00000 0.00252 0.00097 0.02157 7 R7 0.57838 0.61290 -0.00089 0.02304 8 R8 -0.00417 0.00098 0.00068 0.02706 9 R9 -0.00347 0.00351 0.00115 0.02823 10 R10 -0.06458 -0.23570 0.00000 0.02981 11 R11 -0.00346 0.00348 -0.00220 0.03264 12 R12 -0.00417 0.00098 -0.00280 0.03864 13 R13 0.06593 0.21009 0.00106 0.05030 14 R14 0.00002 0.00366 -0.00150 0.05381 15 R15 0.00345 -0.00353 0.00323 0.05492 16 R16 0.00415 -0.00292 0.00016 0.05679 17 A1 0.10715 0.08915 -0.00177 0.06255 18 A2 -0.04180 -0.03016 -0.00279 0.06415 19 A3 -0.02329 -0.02941 -0.00491 0.06717 20 A4 0.04746 0.00063 -0.00084 0.06829 21 A5 0.00837 0.01966 0.00274 0.07003 22 A6 -0.01968 0.00264 -0.00265 0.08066 23 A7 0.00674 0.00814 -0.00352 0.09726 24 A8 -0.01327 -0.01386 0.00002 0.11601 25 A9 0.00646 0.00343 -0.00116 0.14287 26 A10 -0.10645 -0.08299 0.00030 0.15509 27 A11 0.04044 0.03452 0.00165 0.19262 28 A12 0.02836 0.03023 0.00028 0.30036 29 A13 -0.04856 -0.01077 0.00344 0.35510 30 A14 -0.00852 -0.01378 0.00306 0.36059 31 A15 0.01992 -0.00650 0.00016 0.38012 32 A16 -0.10805 -0.09824 -0.00018 0.38161 33 A17 -0.01120 -0.01530 -0.00002 0.38238 34 A18 -0.04534 -0.00205 -0.00147 0.38490 35 A19 0.02414 0.03622 -0.00005 0.38691 36 A20 0.05324 0.03781 0.00007 0.38796 37 A21 0.02235 -0.00450 -0.00047 0.38902 38 A22 -0.00701 -0.00397 -0.00009 0.38945 39 A23 0.01201 0.00089 0.00208 0.40412 40 A24 -0.00533 0.00118 -0.00047 0.42144 41 A25 0.10792 0.09416 0.00692 0.46118 42 A26 0.01128 0.02500 0.02144 0.66219 43 A27 0.04588 -0.00767 0.000001000.00000 44 A28 -0.02678 -0.03709 0.000001000.00000 45 A29 -0.05354 -0.03248 0.000001000.00000 46 A30 -0.02246 0.00002 0.000001000.00000 47 D1 0.05536 0.04191 0.000001000.00000 48 D2 0.05396 0.04634 0.000001000.00000 49 D3 0.16618 0.08881 0.000001000.00000 50 D4 0.16477 0.09325 0.000001000.00000 51 D5 -0.01402 -0.02746 0.000001000.00000 52 D6 -0.01542 -0.02302 0.000001000.00000 53 D7 -0.00796 -0.00819 0.000001000.00000 54 D8 -0.00503 0.00351 0.000001000.00000 55 D9 0.00910 -0.00236 0.000001000.00000 56 D10 -0.01251 -0.00346 0.000001000.00000 57 D11 -0.00958 0.00824 0.000001000.00000 58 D12 0.00455 0.00236 0.000001000.00000 59 D13 -0.00271 -0.01037 0.000001000.00000 60 D14 0.00022 0.00133 0.000001000.00000 61 D15 0.01435 -0.00455 0.000001000.00000 62 D16 0.06125 0.05326 0.000001000.00000 63 D17 0.16750 0.10234 0.000001000.00000 64 D18 -0.01149 -0.00900 0.000001000.00000 65 D19 0.05751 0.04427 0.000001000.00000 66 D20 0.16376 0.09335 0.000001000.00000 67 D21 -0.01523 -0.01799 0.000001000.00000 68 D22 0.00362 0.00047 0.000001000.00000 69 D23 -0.00031 0.01027 0.000001000.00000 70 D24 0.01228 0.00156 0.000001000.00000 71 D25 -0.00714 0.00576 0.000001000.00000 72 D26 -0.01107 0.01556 0.000001000.00000 73 D27 0.00152 0.00685 0.000001000.00000 74 D28 0.00372 -0.00559 0.000001000.00000 75 D29 -0.00021 0.00421 0.000001000.00000 76 D30 0.01238 -0.00450 0.000001000.00000 77 D31 -0.05382 -0.04931 0.000001000.00000 78 D32 -0.05163 -0.04548 0.000001000.00000 79 D33 0.01166 0.01065 0.000001000.00000 80 D34 0.01385 0.01449 0.000001000.00000 81 D35 -0.16501 -0.10586 0.000001000.00000 82 D36 -0.16282 -0.10203 0.000001000.00000 83 D37 -0.05710 -0.04929 0.000001000.00000 84 D38 0.01163 0.02341 0.000001000.00000 85 D39 -0.16331 -0.08948 0.000001000.00000 86 D40 -0.05453 -0.05329 0.000001000.00000 87 D41 0.01420 0.01941 0.000001000.00000 88 D42 -0.16074 -0.09348 0.000001000.00000 RFO step: Lambda0=1.321586896D-05 Lambda=-3.92048389D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07010015 RMS(Int)= 0.00278803 Iteration 2 RMS(Cart)= 0.00310432 RMS(Int)= 0.00094050 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00094048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61362 -0.00079 0.00000 0.00942 0.00919 2.62281 R2 3.82862 0.01324 0.00000 0.12785 0.12811 3.95672 R3 2.03002 0.00041 0.00000 -0.00106 -0.00106 2.02896 R4 2.03151 -0.00043 0.00000 -0.00116 -0.00116 2.03035 R5 2.62454 0.00020 0.00000 0.01086 0.01056 2.63510 R6 2.03851 -0.00224 0.00000 -0.00171 -0.00171 2.03679 R7 3.80620 0.01105 0.00000 0.12172 0.12149 3.92769 R8 2.03250 0.00024 0.00000 0.00067 0.00067 2.03317 R9 2.02883 0.00003 0.00000 -0.00064 -0.00064 2.02819 R10 2.62956 -0.00095 0.00000 -0.02284 -0.02270 2.60686 R11 2.03588 -0.00083 0.00000 -0.00253 -0.00253 2.03335 R12 2.03036 0.00031 0.00000 -0.00285 -0.00285 2.02751 R13 2.63412 -0.00390 0.00000 -0.01849 -0.01813 2.61599 R14 2.05004 -0.00682 0.00000 -0.02380 -0.02380 2.02624 R15 2.03288 -0.00081 0.00000 -0.00277 -0.00277 2.03011 R16 2.03295 0.00009 0.00000 -0.00258 -0.00258 2.03037 A1 1.78311 0.00092 0.00000 -0.00546 -0.00720 1.77591 A2 2.08240 -0.00004 0.00000 0.01626 0.01617 2.09857 A3 2.08258 -0.00132 0.00000 -0.04600 -0.04565 2.03693 A4 1.71216 0.00324 0.00000 0.01911 0.01979 1.73195 A5 1.67265 -0.00176 0.00000 0.02562 0.02595 1.69859 A6 1.99870 0.00012 0.00000 0.01037 0.00962 2.00832 A7 2.09706 0.00493 0.00000 0.00125 0.00088 2.09794 A8 2.03426 -0.00107 0.00000 0.00860 0.00847 2.04273 A9 2.05447 -0.00385 0.00000 0.00001 0.00002 2.05449 A10 1.81373 -0.00004 0.00000 -0.00666 -0.00859 1.80513 A11 2.03897 0.00026 0.00000 -0.00333 -0.00351 2.03546 A12 2.12030 -0.00204 0.00000 -0.02933 -0.02890 2.09140 A13 1.73233 0.00448 0.00000 0.03205 0.03314 1.76547 A14 1.64476 -0.00116 0.00000 0.01692 0.01706 1.66182 A15 1.99241 0.00012 0.00000 0.01141 0.01051 2.00292 A16 1.83811 -0.00072 0.00000 -0.06021 -0.06074 1.77736 A17 1.64623 0.00011 0.00000 0.03498 0.03530 1.68152 A18 1.75689 0.00077 0.00000 -0.06552 -0.06361 1.69328 A19 2.03120 -0.00048 0.00000 -0.00678 -0.00749 2.02371 A20 2.10693 0.00016 0.00000 0.05058 0.04700 2.15393 A21 1.98165 0.00024 0.00000 0.01195 0.01146 1.99311 A22 2.04760 0.00662 0.00000 0.04421 0.04248 2.09008 A23 2.05483 -0.00155 0.00000 -0.00815 -0.00801 2.04682 A24 2.08033 -0.00456 0.00000 -0.01278 -0.01287 2.06746 A25 1.86177 -0.00212 0.00000 -0.06276 -0.06358 1.79819 A26 1.59107 0.00118 0.00000 0.05772 0.05826 1.64934 A27 1.80760 -0.00006 0.00000 -0.04904 -0.04779 1.75982 A28 2.06971 -0.00163 0.00000 -0.01779 -0.01731 2.05241 A29 2.05825 0.00213 0.00000 0.04856 0.04632 2.10457 A30 1.98060 0.00005 0.00000 0.00289 0.00331 1.98391 D1 1.19579 -0.00366 0.00000 0.04772 0.04726 1.24305 D2 -1.47577 -0.00259 0.00000 0.02542 0.02543 -1.45034 D3 3.05698 0.00085 0.00000 0.07373 0.07309 3.13007 D4 0.38542 0.00192 0.00000 0.05143 0.05126 0.43668 D5 -0.61776 -0.00165 0.00000 0.03698 0.03693 -0.58083 D6 2.99387 -0.00058 0.00000 0.01468 0.01510 3.00897 D7 -0.12482 0.00015 0.00000 -0.08353 -0.08509 -0.20991 D8 -2.22574 0.00187 0.00000 -0.07286 -0.07294 -2.29869 D9 2.05887 0.00151 0.00000 -0.08521 -0.08420 1.97467 D10 -2.26195 -0.00122 0.00000 -0.10583 -0.10707 -2.36903 D11 1.92030 0.00051 0.00000 -0.09516 -0.09492 1.82538 D12 -0.07827 0.00014 0.00000 -0.10751 -0.10618 -0.18445 D13 1.99942 -0.00157 0.00000 -0.12528 -0.12695 1.87248 D14 -0.10150 0.00016 0.00000 -0.11461 -0.11480 -0.21630 D15 -2.10008 -0.00021 0.00000 -0.12696 -0.12605 -2.22613 D16 -1.07517 0.00392 0.00000 0.04143 0.04241 -1.03276 D17 -2.96220 -0.00154 0.00000 0.00852 0.00946 -2.95274 D18 0.73907 0.00162 0.00000 0.04588 0.04608 0.78515 D19 1.59109 0.00359 0.00000 0.06624 0.06660 1.65769 D20 -0.29594 -0.00186 0.00000 0.03332 0.03365 -0.26229 D21 -2.87785 0.00129 0.00000 0.07068 0.07026 -2.80759 D22 -0.14280 0.00003 0.00000 -0.09212 -0.09013 -0.23293 D23 1.93170 -0.00062 0.00000 -0.10122 -0.10098 1.83072 D24 -2.34526 -0.00021 0.00000 -0.09159 -0.09280 -2.43807 D25 1.96483 0.00202 0.00000 -0.08562 -0.08403 1.88080 D26 -2.24385 0.00138 0.00000 -0.09472 -0.09488 -2.33873 D27 -0.23763 0.00178 0.00000 -0.08510 -0.08671 -0.32433 D28 -2.30545 0.00260 0.00000 -0.06518 -0.06313 -2.36859 D29 -0.23095 0.00196 0.00000 -0.07428 -0.07398 -0.30493 D30 1.77527 0.00237 0.00000 -0.06465 -0.06581 1.70946 D31 1.14960 -0.00054 0.00000 0.12967 0.13023 1.27983 D32 -1.52257 -0.00040 0.00000 0.08239 0.08298 -1.43959 D33 -0.64612 -0.00006 0.00000 0.12533 0.12560 -0.52052 D34 2.96489 0.00007 0.00000 0.07805 0.07835 3.04325 D35 3.11654 0.00000 0.00000 0.02740 0.02598 -3.14066 D36 0.44437 0.00014 0.00000 -0.01988 -0.02126 0.42311 D37 -1.02193 0.00098 0.00000 -0.03934 -0.04024 -1.06217 D38 0.73726 0.00045 0.00000 -0.01517 -0.01521 0.72205 D39 -3.04380 0.00136 0.00000 0.04069 0.04173 -3.00207 D40 1.64316 0.00174 0.00000 0.01025 0.00915 1.65231 D41 -2.88083 0.00120 0.00000 0.03442 0.03418 -2.84665 D42 -0.37870 0.00212 0.00000 0.09027 0.09112 -0.28759 Item Value Threshold Converged? Maximum Force 0.013242 0.000450 NO RMS Force 0.002709 0.000300 NO Maximum Displacement 0.249214 0.001800 NO RMS Displacement 0.070844 0.001200 NO Predicted change in Energy=-2.581341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922738 -2.228740 1.288256 2 6 0 -0.546489 -0.977799 1.757236 3 6 0 -0.568463 0.126317 0.905830 4 6 0 0.732297 -0.416253 -0.621772 5 6 0 1.364454 -1.515251 -0.078103 6 6 0 0.682117 -2.714476 0.034252 7 1 0 -0.895935 -3.081229 1.940428 8 1 0 0.132324 -0.952045 2.594050 9 1 0 2.186431 -1.331015 0.585304 10 1 0 0.058988 -3.011474 -0.788911 11 1 0 1.113227 -3.540700 0.568938 12 1 0 -1.693265 -2.252169 0.539857 13 1 0 -0.100191 1.024414 1.268765 14 1 0 -1.412358 0.287770 0.262644 15 1 0 -0.026504 -0.624741 -1.355620 16 1 0 1.204903 0.540002 -0.737335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387934 0.000000 3 C 2.412064 1.394434 0.000000 4 C 3.110057 2.758678 2.078443 0.000000 5 C 2.758125 2.703522 2.720117 1.379490 0.000000 6 C 2.093807 2.737553 3.223927 2.390547 1.384322 7 H 1.073678 2.140114 3.386145 4.039567 3.411174 8 H 2.109076 1.077825 2.122276 3.314898 2.995955 9 H 3.311644 2.994501 3.133049 2.099602 1.072240 10 H 2.427155 3.314408 3.620990 2.686345 2.109069 11 H 2.526620 3.276457 4.048282 3.365274 2.141080 12 H 1.074412 2.102648 2.656372 3.256274 3.205397 13 H 3.355589 2.108706 1.075909 2.518470 3.226320 14 H 2.761237 2.141308 1.073272 2.424332 3.328314 15 H 3.219648 3.175675 2.443760 1.076002 2.088019 16 H 4.036807 3.404993 2.452744 1.072910 2.164280 6 7 8 9 10 6 C 0.000000 7 H 2.501651 0.000000 8 H 3.156105 2.453153 0.000000 9 H 2.116739 3.794810 2.897936 0.000000 10 H 1.074288 2.892409 3.961193 3.039478 0.000000 11 H 1.074426 2.475647 3.429925 2.456572 1.798681 12 H 2.472206 1.812367 3.040199 3.987810 2.326490 13 H 4.014390 4.235640 2.390990 3.353178 4.532964 14 H 3.667761 3.798922 3.059189 3.959275 3.762398 15 H 2.607850 4.201687 3.966390 3.027060 2.454580 16 H 3.385304 4.969632 3.804570 2.492685 3.732126 11 12 13 14 15 11 H 0.000000 12 H 3.088293 0.000000 13 H 4.775187 3.715534 0.000000 14 H 4.596692 2.570418 1.810168 0.000000 15 H 3.675014 3.003239 3.100410 2.317767 0.000000 16 H 4.285661 4.222181 2.441795 2.813117 1.804236 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776006 1.352483 -0.289869 2 6 0 1.325121 0.295246 0.422228 3 6 0 1.260783 -1.001575 -0.086264 4 6 0 -0.779965 -1.340360 -0.287499 5 6 0 -1.313178 -0.294818 0.437429 6 6 0 -1.275199 0.989013 -0.078986 7 1 0 0.815866 2.349700 0.106052 8 1 0 1.401022 0.411344 1.491090 9 1 0 -1.376265 -0.416071 1.500921 10 1 0 -1.490407 1.111456 -1.124351 11 1 0 -1.568272 1.829287 0.523044 12 1 0 0.817370 1.286140 -1.361433 13 1 0 1.538666 -1.796412 0.583509 14 1 0 1.491944 -1.182272 -1.118653 15 1 0 -0.812808 -1.236151 -1.357939 16 1 0 -0.778528 -2.356955 0.055528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5479775 3.9182806 2.4761098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7785378415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996965 0.001479 -0.008955 -0.077316 Ang= 8.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724604. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597634299 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002011908 0.008665371 0.009716621 2 6 -0.006614099 -0.003015744 -0.006213725 3 6 0.003022169 -0.003235259 0.013028980 4 6 -0.003923345 0.000875957 -0.003099689 5 6 0.004903183 -0.001559912 -0.004196802 6 6 0.001840115 -0.000426404 -0.003600578 7 1 0.000371050 -0.000071453 0.000228963 8 1 -0.001687437 0.001081681 -0.000345194 9 1 0.003396422 -0.001080338 0.001046272 10 1 -0.004611982 0.000372959 0.001707675 11 1 0.002568636 0.001470055 -0.000261092 12 1 0.001332112 -0.003575827 -0.003148064 13 1 -0.002994626 0.001943274 -0.001713137 14 1 0.001172590 -0.002320838 -0.003673344 15 1 -0.001835898 0.003229557 -0.000252231 16 1 0.005073018 -0.002353079 0.000775344 ------------------------------------------------------------------- Cartesian Forces: Max 0.013028980 RMS 0.003813812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006195645 RMS 0.002467073 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19436 -0.00011 0.01285 0.01584 0.01888 Eigenvalues --- 0.02197 0.02421 0.02745 0.02842 0.03050 Eigenvalues --- 0.03250 0.04198 0.05206 0.05365 0.05667 Eigenvalues --- 0.05744 0.06333 0.06499 0.06853 0.06968 Eigenvalues --- 0.07503 0.08375 0.09855 0.11843 0.14619 Eigenvalues --- 0.15822 0.19479 0.30155 0.35737 0.36065 Eigenvalues --- 0.38013 0.38162 0.38240 0.38507 0.38696 Eigenvalues --- 0.38797 0.38912 0.38948 0.40516 0.42154 Eigenvalues --- 0.46214 0.669691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60957 -0.53758 -0.23536 -0.22928 0.20953 R1 D35 D36 D17 D42 1 0.20682 -0.11005 -0.10493 0.10175 -0.09736 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06507 0.20682 -0.00068 -0.19436 2 R2 -0.57827 -0.53758 -0.00108 -0.00011 3 R3 0.00415 -0.00256 0.00136 0.01285 4 R4 0.00345 -0.00345 -0.00052 0.01584 5 R5 -0.06614 -0.22928 0.00058 0.01888 6 R6 0.00000 0.00258 -0.00054 0.02197 7 R7 0.57726 0.60957 0.00178 0.02421 8 R8 -0.00416 0.00095 -0.00025 0.02745 9 R9 -0.00346 0.00359 -0.00022 0.02842 10 R10 -0.06359 -0.23536 -0.00164 0.03050 11 R11 -0.00346 0.00352 -0.00086 0.03250 12 R12 -0.00417 0.00101 0.00324 0.04198 13 R13 0.06504 0.20953 -0.00294 0.05206 14 R14 -0.00001 0.00406 0.00085 0.05365 15 R15 0.00345 -0.00348 -0.00240 0.05667 16 R16 0.00415 -0.00287 0.00217 0.05744 17 A1 0.10899 0.09424 -0.00184 0.06333 18 A2 -0.04761 -0.03497 0.00168 0.06499 19 A3 -0.02268 -0.02860 -0.00002 0.06853 20 A4 0.04672 -0.00158 0.00210 0.06968 21 A5 0.01012 0.01982 -0.00644 0.07503 22 A6 -0.02227 0.00118 0.00670 0.08375 23 A7 0.01333 0.01458 -0.00127 0.09855 24 A8 -0.01631 -0.01685 -0.00011 0.11843 25 A9 0.00326 0.00045 -0.00706 0.14619 26 A10 -0.10757 -0.08487 0.00445 0.15822 27 A11 0.04360 0.03696 -0.00376 0.19479 28 A12 0.03029 0.03218 0.00059 0.30155 29 A13 -0.04866 -0.01054 0.00717 0.35737 30 A14 -0.01021 -0.01539 -0.00117 0.36065 31 A15 0.02276 -0.00495 0.00019 0.38013 32 A16 -0.10601 -0.09736 0.00007 0.38162 33 A17 -0.01245 -0.01731 -0.00037 0.38240 34 A18 -0.04222 0.00308 0.00161 0.38507 35 A19 0.02022 0.03380 -0.00122 0.38696 36 A20 0.04298 0.03047 -0.00074 0.38797 37 A21 0.01887 -0.00787 0.00157 0.38912 38 A22 -0.01343 -0.01061 0.00100 0.38948 39 A23 0.01718 0.00559 -0.00521 0.40516 40 A24 -0.00418 0.00271 0.00450 0.42154 41 A25 0.10512 0.09274 -0.00062 0.46214 42 A26 0.01395 0.02674 0.01423 0.66969 43 A27 0.04333 -0.00930 0.000001000.00000 44 A28 -0.02832 -0.03814 0.000001000.00000 45 A29 -0.04261 -0.02641 0.000001000.00000 46 A30 -0.02134 0.00217 0.000001000.00000 47 D1 0.05342 0.04046 0.000001000.00000 48 D2 0.05214 0.04494 0.000001000.00000 49 D3 0.16555 0.08840 0.000001000.00000 50 D4 0.16427 0.09288 0.000001000.00000 51 D5 -0.01311 -0.02694 0.000001000.00000 52 D6 -0.01439 -0.02246 0.000001000.00000 53 D7 -0.00995 -0.00953 0.000001000.00000 54 D8 -0.00794 0.00158 0.000001000.00000 55 D9 0.00299 -0.00566 0.000001000.00000 56 D10 -0.01196 -0.00287 0.000001000.00000 57 D11 -0.00994 0.00824 0.000001000.00000 58 D12 0.00099 0.00100 0.000001000.00000 59 D13 -0.00195 -0.00865 0.000001000.00000 60 D14 0.00007 0.00245 0.000001000.00000 61 D15 0.01100 -0.00478 0.000001000.00000 62 D16 0.06022 0.05258 0.000001000.00000 63 D17 0.16634 0.10175 0.000001000.00000 64 D18 -0.01046 -0.00887 0.000001000.00000 65 D19 0.05665 0.04379 0.000001000.00000 66 D20 0.16277 0.09296 0.000001000.00000 67 D21 -0.01403 -0.01766 0.000001000.00000 68 D22 0.00824 0.00446 0.000001000.00000 69 D23 0.00044 0.01153 0.000001000.00000 70 D24 0.00974 0.00076 0.000001000.00000 71 D25 -0.00367 0.00893 0.000001000.00000 72 D26 -0.01148 0.01601 0.000001000.00000 73 D27 -0.00217 0.00524 0.000001000.00000 74 D28 0.00750 -0.00242 0.000001000.00000 75 D29 -0.00031 0.00466 0.000001000.00000 76 D30 0.00900 -0.00611 0.000001000.00000 77 D31 -0.05400 -0.05347 0.000001000.00000 78 D32 -0.05207 -0.04835 0.000001000.00000 79 D33 0.01195 0.00891 0.000001000.00000 80 D34 0.01389 0.01402 0.000001000.00000 81 D35 -0.16933 -0.11005 0.000001000.00000 82 D36 -0.16739 -0.10493 0.000001000.00000 83 D37 -0.05822 -0.05002 0.000001000.00000 84 D38 0.00983 0.02247 0.000001000.00000 85 D39 -0.16833 -0.09282 0.000001000.00000 86 D40 -0.05513 -0.05456 0.000001000.00000 87 D41 0.01293 0.01793 0.000001000.00000 88 D42 -0.16523 -0.09736 0.000001000.00000 RFO step: Lambda0=2.349271308D-06 Lambda=-3.59527439D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.12070533 RMS(Int)= 0.00985764 Iteration 2 RMS(Cart)= 0.00963232 RMS(Int)= 0.00160756 Iteration 3 RMS(Cart)= 0.00006903 RMS(Int)= 0.00160600 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00160600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62281 -0.00620 0.00000 -0.02424 -0.02325 2.59957 R2 3.95672 0.00519 0.00000 -0.03271 -0.03261 3.92411 R3 2.02896 0.00021 0.00000 -0.00044 -0.00044 2.02852 R4 2.03035 0.00132 0.00000 0.00542 0.00542 2.03576 R5 2.63510 -0.00420 0.00000 -0.01551 -0.01599 2.61911 R6 2.03679 -0.00130 0.00000 0.00557 0.00557 2.04237 R7 3.92769 0.00515 0.00000 0.02047 0.01984 3.94753 R8 2.03317 -0.00026 0.00000 -0.00073 -0.00073 2.03244 R9 2.02819 0.00093 0.00000 0.00332 0.00332 2.03151 R10 2.60686 0.00188 0.00000 0.00984 0.01058 2.61744 R11 2.03335 0.00084 0.00000 0.00177 0.00177 2.03512 R12 2.02751 0.00005 0.00000 0.00276 0.00276 2.03027 R13 2.61599 0.00052 0.00000 0.01639 0.01593 2.63192 R14 2.02624 0.00307 0.00000 0.01302 0.01302 2.03926 R15 2.03011 0.00126 0.00000 -0.00175 -0.00175 2.02836 R16 2.03037 -0.00023 0.00000 0.00246 0.00246 2.03283 A1 1.77591 0.00188 0.00000 0.01929 0.01609 1.79200 A2 2.09857 -0.00049 0.00000 0.03908 0.03757 2.13614 A3 2.03693 0.00187 0.00000 0.02274 0.02187 2.05880 A4 1.73195 0.00157 0.00000 0.02362 0.02495 1.75690 A5 1.69859 -0.00565 0.00000 -0.13010 -0.13025 1.56834 A6 2.00832 -0.00033 0.00000 -0.01801 -0.01956 1.98876 A7 2.09794 0.00269 0.00000 0.01348 0.01092 2.10886 A8 2.04273 -0.00026 0.00000 0.01659 0.01721 2.05994 A9 2.05449 -0.00258 0.00000 -0.00503 -0.00543 2.04906 A10 1.80513 0.00252 0.00000 0.02855 0.02162 1.82675 A11 2.03546 0.00053 0.00000 0.00867 0.00733 2.04279 A12 2.09140 0.00028 0.00000 0.03072 0.03023 2.12163 A13 1.76547 0.00151 0.00000 0.07509 0.07619 1.84166 A14 1.66182 -0.00518 0.00000 -0.12957 -0.12605 1.53577 A15 2.00292 -0.00023 0.00000 -0.02551 -0.02348 1.97944 A16 1.77736 0.00122 0.00000 -0.00252 -0.00565 1.77171 A17 1.68152 -0.00469 0.00000 -0.03092 -0.03117 1.65036 A18 1.69328 0.00453 0.00000 0.06499 0.06833 1.76161 A19 2.02371 0.00250 0.00000 0.00871 0.00889 2.03260 A20 2.15393 -0.00376 0.00000 -0.04709 -0.04722 2.10671 A21 1.99311 0.00058 0.00000 0.02240 0.02228 2.01539 A22 2.09008 -0.00097 0.00000 -0.01464 -0.01751 2.07257 A23 2.04682 0.00176 0.00000 0.02741 0.02902 2.07584 A24 2.06746 -0.00136 0.00000 -0.00160 -0.00114 2.06631 A25 1.79819 0.00240 0.00000 0.03313 0.02837 1.82656 A26 1.64934 -0.00589 0.00000 -0.10110 -0.09820 1.55114 A27 1.75982 0.00261 0.00000 0.03482 0.03747 1.79729 A28 2.05241 0.00289 0.00000 0.07347 0.07381 2.12621 A29 2.10457 -0.00358 0.00000 -0.07771 -0.07657 2.02800 A30 1.98391 0.00112 0.00000 0.02293 0.02310 2.00701 D1 1.24305 -0.00456 0.00000 -0.00506 -0.00803 1.23502 D2 -1.45034 -0.00350 0.00000 -0.06377 -0.06605 -1.51639 D3 3.13007 -0.00154 0.00000 0.05310 0.05182 -3.10129 D4 0.43668 -0.00048 0.00000 -0.00562 -0.00620 0.43048 D5 -0.58083 0.00034 0.00000 0.12844 0.12826 -0.45257 D6 3.00897 0.00140 0.00000 0.06972 0.07024 3.07921 D7 -0.20991 0.00179 0.00000 -0.14157 -0.14269 -0.35260 D8 -2.29869 0.00006 0.00000 -0.19464 -0.19514 -2.49383 D9 1.97467 -0.00010 0.00000 -0.19939 -0.19964 1.77503 D10 -2.36903 0.00113 0.00000 -0.19849 -0.19922 -2.56824 D11 1.82538 -0.00060 0.00000 -0.25156 -0.25166 1.57372 D12 -0.18445 -0.00077 0.00000 -0.25631 -0.25617 -0.44061 D13 1.87248 0.00251 0.00000 -0.15291 -0.15360 1.71888 D14 -0.21630 0.00078 0.00000 -0.20598 -0.20605 -0.42235 D15 -2.22613 0.00062 0.00000 -0.21073 -0.21055 -2.43668 D16 -1.03276 0.00333 0.00000 0.15607 0.15677 -0.87598 D17 -2.95274 -0.00028 0.00000 0.04440 0.04577 -2.90697 D18 0.78515 -0.00122 0.00000 0.02896 0.02821 0.81335 D19 1.65769 0.00286 0.00000 0.22061 0.22007 1.87777 D20 -0.26229 -0.00075 0.00000 0.10894 0.10907 -0.15322 D21 -2.80759 -0.00170 0.00000 0.09350 0.09151 -2.71608 D22 -0.23293 -0.00119 0.00000 -0.17628 -0.17670 -0.40963 D23 1.83072 0.00033 0.00000 -0.17695 -0.17756 1.65317 D24 -2.43807 0.00086 0.00000 -0.14807 -0.14897 -2.58704 D25 1.88080 0.00094 0.00000 -0.12623 -0.12473 1.75607 D26 -2.33873 0.00246 0.00000 -0.12690 -0.12559 -2.46432 D27 -0.32433 0.00299 0.00000 -0.09802 -0.09700 -0.42134 D28 -2.36859 -0.00038 0.00000 -0.17214 -0.17302 -2.54161 D29 -0.30493 0.00114 0.00000 -0.17281 -0.17387 -0.47881 D30 1.70946 0.00167 0.00000 -0.14392 -0.14529 1.56417 D31 1.27983 -0.00559 0.00000 0.00978 0.00716 1.28699 D32 -1.43959 -0.00383 0.00000 -0.01844 -0.02009 -1.45967 D33 -0.52052 -0.00164 0.00000 0.04416 0.04355 -0.47697 D34 3.04325 0.00012 0.00000 0.01594 0.01631 3.05955 D35 -3.14066 -0.00048 0.00000 0.07069 0.06864 -3.07202 D36 0.42311 0.00127 0.00000 0.04247 0.04139 0.46450 D37 -1.06217 0.00383 0.00000 0.12908 0.12868 -0.93349 D38 0.72205 -0.00071 0.00000 0.05475 0.05407 0.77612 D39 -3.00207 0.00052 0.00000 0.09845 0.10005 -2.90201 D40 1.65231 0.00280 0.00000 0.16451 0.16302 1.81534 D41 -2.84665 -0.00175 0.00000 0.09018 0.08841 -2.75824 D42 -0.28759 -0.00052 0.00000 0.13387 0.13440 -0.15319 Item Value Threshold Converged? Maximum Force 0.006196 0.000450 NO RMS Force 0.002467 0.000300 NO Maximum Displacement 0.362283 0.001800 NO RMS Displacement 0.123110 0.001200 NO Predicted change in Energy=-2.727241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939808 -2.213066 1.233834 2 6 0 -0.580732 -0.999933 1.773961 3 6 0 -0.508985 0.136217 0.983430 4 6 0 0.656287 -0.431933 -0.654567 5 6 0 1.371441 -1.495528 -0.129411 6 6 0 0.714960 -2.705846 0.080153 7 1 0 -1.038499 -3.100926 1.829022 8 1 0 -0.015338 -1.001534 2.695048 9 1 0 2.267940 -1.293399 0.436234 10 1 0 0.052482 -3.124777 -0.653145 11 1 0 1.229923 -3.425761 0.691487 12 1 0 -1.553055 -2.209971 0.348144 13 1 0 -0.015325 0.994212 1.404015 14 1 0 -1.291079 0.390170 0.290950 15 1 0 -0.186572 -0.681065 -1.276920 16 1 0 1.145159 0.495749 -0.888416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375632 0.000000 3 C 2.401550 1.385974 0.000000 4 C 3.047296 2.783988 2.088944 0.000000 5 C 2.777620 2.771177 2.727089 1.385088 0.000000 6 C 2.076552 2.730923 3.223550 2.390384 1.392750 7 H 1.073445 2.150989 3.387405 4.020453 3.495794 8 H 2.111303 1.080775 2.113718 3.463445 3.185084 9 H 3.430976 3.160786 3.170889 2.128238 1.079129 10 H 2.318739 3.287365 3.691573 2.759709 2.160649 11 H 2.544111 3.214788 3.974509 3.332256 2.102309 12 H 1.077278 2.107737 2.645424 3.007997 3.048142 13 H 3.342194 2.105507 1.075522 2.592819 3.236251 14 H 2.790925 2.153207 1.075031 2.315618 3.289616 15 H 3.036161 3.092719 2.425094 1.076940 2.099412 16 H 4.023520 3.507708 2.523740 1.074371 2.143006 6 7 8 9 10 6 C 0.000000 7 H 2.507838 0.000000 8 H 3.205572 2.490844 0.000000 9 H 2.129212 4.017406 3.225025 0.000000 10 H 1.073363 2.711451 3.965244 3.073913 0.000000 11 H 1.075730 2.558366 3.382574 2.385289 1.812455 12 H 2.337008 1.803211 3.054972 3.930377 2.101715 13 H 3.997043 4.242366 2.376925 3.373880 4.604626 14 H 3.695124 3.823247 3.056803 3.939813 3.879604 15 H 2.598873 4.028446 3.988552 3.055237 2.533371 16 H 3.372448 5.008882 4.053372 2.493268 3.789130 11 12 13 14 15 11 H 0.000000 12 H 3.056305 0.000000 13 H 4.646988 3.707595 0.000000 14 H 4.590993 2.613931 1.797590 0.000000 15 H 3.662573 2.616422 3.165958 2.196747 0.000000 16 H 4.228655 4.016262 2.617332 2.708746 1.819157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792554 1.300592 -0.345800 2 6 0 1.361347 0.288159 0.391640 3 6 0 1.239454 -1.034261 -0.004938 4 6 0 -0.803383 -1.295351 -0.354705 5 6 0 -1.348415 -0.290889 0.427898 6 6 0 -1.237409 1.028849 -0.003058 7 1 0 0.901743 2.335386 -0.082048 8 1 0 1.574272 0.477190 1.434236 9 1 0 -1.506412 -0.475778 1.479265 10 1 0 -1.425392 1.309237 -1.021955 11 1 0 -1.462917 1.787026 0.725987 12 1 0 0.634781 1.131836 -1.398015 13 1 0 1.506703 -1.787290 0.714973 14 1 0 1.413569 -1.334932 -1.022274 15 1 0 -0.735380 -1.097099 -1.411054 16 1 0 -0.925863 -2.328170 -0.085341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898727 3.8687345 2.4780455 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7745772692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.000522 -0.003505 0.013142 Ang= -1.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724644. 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) = -231.595174559 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004023766 -0.002826581 -0.003558158 2 6 -0.002640606 0.002266158 0.004999661 3 6 -0.000008385 0.005596928 -0.001097717 4 6 0.010560689 -0.002289032 0.001259792 5 6 -0.009096267 -0.005076572 -0.007915644 6 6 0.012543723 0.000435160 0.007785489 7 1 0.002569107 0.000951365 0.002263014 8 1 -0.001901700 -0.001187140 -0.002932391 9 1 -0.002993172 0.000206590 -0.001841773 10 1 0.002720459 0.002457400 -0.002180401 11 1 -0.001466495 -0.004311425 -0.003387797 12 1 -0.004320802 0.001446713 0.005272993 13 1 -0.000602043 0.001573404 -0.001457846 14 1 -0.001463402 -0.003574126 0.001803602 15 1 0.001566727 0.003298668 -0.000892605 16 1 -0.001444065 0.001032489 0.001879782 ------------------------------------------------------------------- Cartesian Forces: Max 0.012543723 RMS 0.004071553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009356250 RMS 0.002187355 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19348 0.00292 0.01276 0.01625 0.01903 Eigenvalues --- 0.02201 0.02479 0.02684 0.02860 0.03220 Eigenvalues --- 0.03245 0.04196 0.05268 0.05330 0.05650 Eigenvalues --- 0.05719 0.06343 0.06493 0.06861 0.06928 Eigenvalues --- 0.07589 0.08748 0.09901 0.12056 0.14621 Eigenvalues --- 0.15742 0.18871 0.29981 0.35674 0.36025 Eigenvalues --- 0.38012 0.38162 0.38228 0.38519 0.38683 Eigenvalues --- 0.38792 0.38919 0.38953 0.40192 0.42013 Eigenvalues --- 0.45999 0.666561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61173 -0.53868 -0.23418 -0.22957 0.20861 R1 D35 D36 D17 D42 1 0.20766 -0.10757 -0.10306 0.10085 -0.09709 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06434 0.20766 -0.00227 -0.19348 2 R2 -0.57964 -0.53868 0.00334 0.00292 3 R3 0.00417 -0.00255 0.00048 0.01276 4 R4 0.00346 -0.00364 -0.00272 0.01625 5 R5 -0.06818 -0.22957 -0.00143 0.01903 6 R6 0.00000 0.00226 -0.00075 0.02201 7 R7 0.57871 0.61173 -0.00229 0.02479 8 R8 -0.00417 0.00101 0.00040 0.02684 9 R9 -0.00346 0.00344 -0.00138 0.02860 10 R10 -0.06124 -0.23418 -0.00498 0.03220 11 R11 -0.00346 0.00338 -0.00340 0.03245 12 R12 -0.00417 0.00095 -0.00213 0.04196 13 R13 0.06648 0.20861 0.00299 0.05268 14 R14 0.00000 0.00368 0.00416 0.05330 15 R15 0.00346 -0.00348 0.00054 0.05650 16 R16 0.00417 -0.00291 0.00207 0.05719 17 A1 0.10743 0.09330 0.00212 0.06343 18 A2 -0.05213 -0.03862 -0.00161 0.06493 19 A3 -0.00899 -0.01780 0.00093 0.06861 20 A4 0.04663 -0.00093 -0.00027 0.06928 21 A5 0.00609 0.01801 -0.00276 0.07589 22 A6 -0.01573 0.00405 -0.00869 0.08748 23 A7 0.02119 0.02223 -0.00318 0.09901 24 A8 -0.01930 -0.02032 0.00009 0.12056 25 A9 -0.00184 -0.00381 0.00636 0.14621 26 A10 -0.10593 -0.08209 -0.00221 0.15742 27 A11 0.04755 0.03913 0.00177 0.18871 28 A12 0.02470 0.02670 -0.00055 0.29981 29 A13 -0.04758 -0.01374 0.00054 0.35674 30 A14 -0.00831 -0.01127 -0.00119 0.36025 31 A15 0.01873 -0.00597 0.00013 0.38012 32 A16 -0.10759 -0.09591 -0.00022 0.38162 33 A17 -0.01011 -0.01569 0.00047 0.38228 34 A18 -0.04784 -0.00310 -0.00229 0.38519 35 A19 0.01726 0.03112 0.00113 0.38683 36 A20 0.05053 0.03634 0.00016 0.38792 37 A21 0.02096 -0.00631 -0.00134 0.38919 38 A22 -0.02116 -0.01730 -0.00145 0.38953 39 A23 0.02046 0.00833 0.00348 0.40192 40 A24 0.00071 0.00678 -0.00360 0.42013 41 A25 0.10469 0.08720 0.00540 0.45999 42 A26 0.01058 0.02612 0.00994 0.66656 43 A27 0.04773 -0.00471 0.000001000.00000 44 A28 -0.02685 -0.03759 0.000001000.00000 45 A29 -0.04046 -0.02245 0.000001000.00000 46 A30 -0.01814 0.00220 0.000001000.00000 47 D1 0.04709 0.03481 0.000001000.00000 48 D2 0.04764 0.04139 0.000001000.00000 49 D3 0.16405 0.08652 0.000001000.00000 50 D4 0.16460 0.09310 0.000001000.00000 51 D5 -0.01768 -0.03342 0.000001000.00000 52 D6 -0.01714 -0.02684 0.000001000.00000 53 D7 -0.01544 -0.01241 0.000001000.00000 54 D8 -0.00569 0.00645 0.000001000.00000 55 D9 0.00621 -0.00183 0.000001000.00000 56 D10 -0.02120 -0.00721 0.000001000.00000 57 D11 -0.01145 0.01164 0.000001000.00000 58 D12 0.00045 0.00337 0.000001000.00000 59 D13 -0.01025 -0.01497 0.000001000.00000 60 D14 -0.00050 0.00389 0.000001000.00000 61 D15 0.01140 -0.00439 0.000001000.00000 62 D16 0.05822 0.04761 0.000001000.00000 63 D17 0.16578 0.10085 0.000001000.00000 64 D18 -0.01245 -0.01050 0.000001000.00000 65 D19 0.05387 0.03747 0.000001000.00000 66 D20 0.16143 0.09071 0.000001000.00000 67 D21 -0.01680 -0.02064 0.000001000.00000 68 D22 0.01583 0.01155 0.000001000.00000 69 D23 0.00954 0.02047 0.000001000.00000 70 D24 0.01964 0.00931 0.000001000.00000 71 D25 -0.00756 0.00771 0.000001000.00000 72 D26 -0.01386 0.01663 0.000001000.00000 73 D27 -0.00375 0.00547 0.000001000.00000 74 D28 0.00555 -0.00291 0.000001000.00000 75 D29 -0.00075 0.00601 0.000001000.00000 76 D30 0.00936 -0.00515 0.000001000.00000 77 D31 -0.05077 -0.05165 0.000001000.00000 78 D32 -0.05095 -0.04714 0.000001000.00000 79 D33 0.01452 0.00949 0.000001000.00000 80 D34 0.01434 0.01400 0.000001000.00000 81 D35 -0.16434 -0.10757 0.000001000.00000 82 D36 -0.16452 -0.10306 0.000001000.00000 83 D37 -0.06209 -0.05362 0.000001000.00000 84 D38 0.01091 0.02310 0.000001000.00000 85 D39 -0.16773 -0.09300 0.000001000.00000 86 D40 -0.05738 -0.05772 0.000001000.00000 87 D41 0.01562 0.01900 0.000001000.00000 88 D42 -0.16302 -0.09709 0.000001000.00000 RFO step: Lambda0=2.651295257D-05 Lambda=-5.35856889D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06214506 RMS(Int)= 0.00224389 Iteration 2 RMS(Cart)= 0.00237326 RMS(Int)= 0.00040682 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00040682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59957 0.00196 0.00000 0.00953 0.00980 2.60937 R2 3.92411 0.00936 0.00000 0.01905 0.01925 3.94336 R3 2.02852 0.00023 0.00000 0.00100 0.00100 2.02952 R4 2.03576 -0.00187 0.00000 -0.00291 -0.00291 2.03285 R5 2.61911 0.00339 0.00000 0.00607 0.00594 2.62505 R6 2.04237 -0.00349 0.00000 -0.00711 -0.00711 2.03526 R7 3.94753 0.00401 0.00000 -0.01662 -0.01691 3.93063 R8 2.03244 0.00041 0.00000 -0.00011 -0.00011 2.03233 R9 2.03151 -0.00094 0.00000 -0.00133 -0.00133 2.03018 R10 2.61744 -0.00243 0.00000 -0.00665 -0.00656 2.61088 R11 2.03512 -0.00147 0.00000 -0.00204 -0.00204 2.03309 R12 2.03027 -0.00017 0.00000 -0.00085 -0.00085 2.02941 R13 2.63192 -0.00289 0.00000 -0.00166 -0.00175 2.63016 R14 2.03926 -0.00341 0.00000 -0.00165 -0.00165 2.03761 R15 2.02836 -0.00115 0.00000 0.00148 0.00148 2.02984 R16 2.03283 0.00026 0.00000 -0.00059 -0.00059 2.03224 A1 1.79200 -0.00050 0.00000 -0.00974 -0.01043 1.78158 A2 2.13614 -0.00057 0.00000 -0.02057 -0.02132 2.11481 A3 2.05880 -0.00174 0.00000 -0.01078 -0.01156 2.04725 A4 1.75690 -0.00010 0.00000 -0.02285 -0.02293 1.73397 A5 1.56834 0.00435 0.00000 0.09347 0.09354 1.66188 A6 1.98876 0.00071 0.00000 0.00726 0.00702 1.99577 A7 2.10886 0.00182 0.00000 0.00257 0.00207 2.11092 A8 2.05994 -0.00167 0.00000 -0.01366 -0.01358 2.04636 A9 2.04906 -0.00047 0.00000 0.00115 0.00110 2.05016 A10 1.82675 -0.00150 0.00000 -0.00459 -0.00605 1.82070 A11 2.04279 0.00052 0.00000 0.01308 0.01268 2.05547 A12 2.12163 -0.00090 0.00000 -0.01095 -0.01121 2.11042 A13 1.84166 -0.00049 0.00000 -0.05663 -0.05600 1.78566 A14 1.53577 0.00213 0.00000 0.04989 0.05061 1.58637 A15 1.97944 0.00034 0.00000 0.00367 0.00448 1.98393 A16 1.77171 0.00145 0.00000 0.01660 0.01579 1.78751 A17 1.65036 -0.00028 0.00000 0.00248 0.00217 1.65253 A18 1.76161 -0.00216 0.00000 -0.03920 -0.03851 1.72310 A19 2.03260 -0.00087 0.00000 0.01027 0.01028 2.04288 A20 2.10671 0.00228 0.00000 0.01717 0.01731 2.12402 A21 2.01539 -0.00099 0.00000 -0.01728 -0.01762 1.99777 A22 2.07257 0.00587 0.00000 0.01427 0.01374 2.08632 A23 2.07584 -0.00359 0.00000 -0.01713 -0.01677 2.05908 A24 2.06631 -0.00232 0.00000 -0.00142 -0.00139 2.06492 A25 1.82656 -0.00210 0.00000 0.00006 -0.00074 1.82583 A26 1.55114 0.00209 0.00000 0.04093 0.04169 1.59282 A27 1.79729 0.00184 0.00000 0.01211 0.01207 1.80936 A28 2.12621 -0.00288 0.00000 -0.03975 -0.04017 2.08604 A29 2.02800 0.00278 0.00000 0.02524 0.02512 2.05312 A30 2.00701 -0.00099 0.00000 -0.01517 -0.01603 1.99098 D1 1.23502 -0.00033 0.00000 0.00183 0.00131 1.23633 D2 -1.51639 0.00071 0.00000 0.03010 0.02966 -1.48672 D3 -3.10129 -0.00112 0.00000 -0.04510 -0.04525 3.13664 D4 0.43048 -0.00008 0.00000 -0.01684 -0.01689 0.41359 D5 -0.45257 -0.00463 0.00000 -0.09880 -0.09869 -0.55125 D6 3.07921 -0.00360 0.00000 -0.07054 -0.07033 3.00888 D7 -0.35260 -0.00104 0.00000 0.06159 0.06140 -0.29120 D8 -2.49383 0.00165 0.00000 0.09087 0.09072 -2.40311 D9 1.77503 0.00199 0.00000 0.09538 0.09499 1.87002 D10 -2.56824 -0.00017 0.00000 0.09786 0.09774 -2.47051 D11 1.57372 0.00252 0.00000 0.12714 0.12706 1.70078 D12 -0.44061 0.00286 0.00000 0.13165 0.13132 -0.30929 D13 1.71888 -0.00178 0.00000 0.07313 0.07338 1.79226 D14 -0.42235 0.00091 0.00000 0.10241 0.10270 -0.31964 D15 -2.43668 0.00125 0.00000 0.10691 0.10697 -2.32971 D16 -0.87598 -0.00059 0.00000 -0.07468 -0.07449 -0.95047 D17 -2.90697 0.00079 0.00000 -0.00792 -0.00745 -2.91442 D18 0.81335 0.00074 0.00000 -0.02044 -0.02057 0.79279 D19 1.87777 -0.00187 0.00000 -0.10597 -0.10606 1.77171 D20 -0.15322 -0.00050 0.00000 -0.03921 -0.03901 -0.19223 D21 -2.71608 -0.00055 0.00000 -0.05173 -0.05214 -2.76822 D22 -0.40963 0.00277 0.00000 0.08801 0.08774 -0.32189 D23 1.65317 0.00208 0.00000 0.10268 0.10236 1.75553 D24 -2.58704 0.00057 0.00000 0.07805 0.07794 -2.50910 D25 1.75607 0.00236 0.00000 0.07222 0.07267 1.82873 D26 -2.46432 0.00166 0.00000 0.08689 0.08729 -2.37703 D27 -0.42134 0.00016 0.00000 0.06226 0.06286 -0.35848 D28 -2.54161 0.00328 0.00000 0.08565 0.08521 -2.45640 D29 -0.47881 0.00258 0.00000 0.10032 0.09983 -0.37898 D30 1.56417 0.00108 0.00000 0.07569 0.07541 1.63958 D31 1.28699 -0.00078 0.00000 -0.02982 -0.03052 1.25647 D32 -1.45967 -0.00014 0.00000 -0.01773 -0.01821 -1.47789 D33 -0.47697 -0.00098 0.00000 -0.04490 -0.04512 -0.52209 D34 3.05955 -0.00034 0.00000 -0.03282 -0.03282 3.02673 D35 -3.07202 -0.00144 0.00000 -0.05927 -0.05969 -3.13172 D36 0.46450 -0.00080 0.00000 -0.04718 -0.04739 0.41711 D37 -0.93349 0.00140 0.00000 -0.03299 -0.03291 -0.96640 D38 0.77612 0.00157 0.00000 0.00336 0.00295 0.77907 D39 -2.90201 -0.00085 0.00000 -0.06015 -0.05999 -2.96200 D40 1.81534 0.00046 0.00000 -0.04861 -0.04873 1.76661 D41 -2.75824 0.00063 0.00000 -0.01226 -0.01287 -2.77110 D42 -0.15319 -0.00179 0.00000 -0.07577 -0.07581 -0.22899 Item Value Threshold Converged? Maximum Force 0.009356 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.204621 0.001800 NO RMS Displacement 0.062161 0.001200 NO Predicted change in Energy=-3.322035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941110 -2.224178 1.261123 2 6 0 -0.576525 -0.990669 1.763318 3 6 0 -0.541438 0.131600 0.945439 4 6 0 0.696147 -0.420376 -0.632565 5 6 0 1.372783 -1.507286 -0.113285 6 6 0 0.699706 -2.712016 0.067721 7 1 0 -0.965115 -3.095032 1.889182 8 1 0 0.038387 -0.980389 2.647476 9 1 0 2.252476 -1.318681 0.481026 10 1 0 0.055459 -3.080244 -0.708904 11 1 0 1.199394 -3.483621 0.625804 12 1 0 -1.654891 -2.237875 0.456425 13 1 0 -0.052523 1.011860 1.323224 14 1 0 -1.344387 0.343170 0.263761 15 1 0 -0.113083 -0.626354 -1.310946 16 1 0 1.183517 0.522701 -0.794979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380820 0.000000 3 C 2.410203 1.389116 0.000000 4 C 3.085509 2.772216 2.079998 0.000000 5 C 2.785145 2.754693 2.733329 1.381616 0.000000 6 C 2.086738 2.732554 3.224435 2.396253 1.391823 7 H 1.073974 2.143638 3.388407 4.033954 3.463608 8 H 2.104376 1.077013 2.114154 3.391892 3.111275 9 H 3.409908 3.123317 3.181973 2.114048 1.078257 10 H 2.367912 3.298122 3.661840 2.737006 2.136422 11 H 2.563511 3.265369 4.025231 3.349660 2.117125 12 H 1.075736 2.103892 2.663329 3.164898 3.166250 13 H 3.356394 2.116219 1.075461 2.537108 3.231278 14 H 2.783637 2.148816 1.074325 2.355882 3.308982 15 H 3.139141 3.130272 2.418523 1.075863 2.101959 16 H 4.035708 3.454406 2.481428 1.073919 2.149739 6 7 8 9 10 6 C 0.000000 7 H 2.497208 0.000000 8 H 3.176635 2.460435 0.000000 9 H 2.126805 3.935888 3.116109 0.000000 10 H 1.074147 2.791387 3.959162 3.057110 0.000000 11 H 1.075416 2.536183 3.420711 2.411827 1.803537 12 H 2.433111 1.806460 3.041244 4.014105 2.234474 13 H 4.001174 4.244960 2.393943 3.384338 4.570177 14 H 3.681156 3.821920 3.057118 3.968171 3.824318 15 H 2.628942 4.130514 3.977108 3.047352 2.532278 16 H 3.382562 4.990925 3.926970 2.482247 3.776392 11 12 13 14 15 11 H 0.000000 12 H 3.118897 0.000000 13 H 4.718373 3.725546 0.000000 14 H 4.609363 2.606784 1.799589 0.000000 15 H 3.692909 2.845658 3.102622 2.221663 0.000000 16 H 4.250823 4.152512 2.500771 2.746536 1.807684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823938 1.311245 -0.314997 2 6 0 1.351618 0.260618 0.409159 3 6 0 1.225844 -1.048891 -0.036948 4 6 0 -0.818885 -1.300541 -0.323562 5 6 0 -1.352592 -0.264266 0.418160 6 6 0 -1.227350 1.043669 -0.040960 7 1 0 0.915170 2.324603 0.028809 8 1 0 1.497683 0.413772 1.465174 9 1 0 -1.503854 -0.423388 1.473830 10 1 0 -1.418082 1.262109 -1.075221 11 1 0 -1.499388 1.836875 0.632344 12 1 0 0.794093 1.206986 -1.385254 13 1 0 1.459317 -1.838529 0.654846 14 1 0 1.417995 -1.303417 -1.062846 15 1 0 -0.775173 -1.166861 -1.390192 16 1 0 -0.903201 -2.323150 -0.006600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5585097 3.8814304 2.4634577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4893751646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000212 0.005201 0.005768 Ang= -0.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724630. 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) = -231.598448207 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002641286 0.000636461 0.002835278 2 6 -0.002632846 0.002180984 0.000037822 3 6 0.000451774 0.001248693 0.003583593 4 6 0.003958459 0.000208224 -0.001500013 5 6 -0.002878284 -0.002917494 -0.003310229 6 6 0.007290423 0.001012384 -0.000896193 7 1 0.000855407 0.001023412 0.001430550 8 1 -0.000103569 0.000097039 -0.000593266 9 1 -0.001594998 -0.000565135 -0.001037779 10 1 -0.001390089 0.001769077 0.000110054 11 1 -0.001206593 -0.001313658 -0.000611536 12 1 0.000664891 -0.001716449 -0.000767473 13 1 -0.002205071 0.000998999 0.000575859 14 1 -0.000575176 -0.003333116 -0.000290464 15 1 0.000008057 0.001568217 -0.000292452 16 1 0.001998901 -0.000897639 0.000726249 ------------------------------------------------------------------- Cartesian Forces: Max 0.007290423 RMS 0.001982981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005216706 RMS 0.001236834 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19399 -0.00088 0.01294 0.01657 0.01896 Eigenvalues --- 0.02205 0.02503 0.02701 0.02869 0.03236 Eigenvalues --- 0.03813 0.04234 0.05311 0.05473 0.05651 Eigenvalues --- 0.05743 0.06339 0.06519 0.06851 0.06946 Eigenvalues --- 0.07579 0.08792 0.09897 0.11972 0.14698 Eigenvalues --- 0.15762 0.19133 0.30053 0.35648 0.36058 Eigenvalues --- 0.38012 0.38162 0.38235 0.38522 0.38693 Eigenvalues --- 0.38794 0.38920 0.38954 0.40396 0.42120 Eigenvalues --- 0.46092 0.665051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61131 -0.53769 -0.23526 -0.22887 0.20906 R1 D35 D36 D17 D42 1 0.20693 -0.11013 -0.10504 0.10178 -0.09758 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06359 0.20693 0.00079 -0.19399 2 R2 -0.57881 -0.53769 0.00386 -0.00088 3 R3 0.00417 -0.00252 -0.00011 0.01294 4 R4 0.00346 -0.00361 -0.00037 0.01657 5 R5 -0.06676 -0.22887 -0.00038 0.01896 6 R6 0.00000 0.00228 -0.00003 0.02205 7 R7 0.57928 0.61131 -0.00026 0.02503 8 R8 -0.00416 0.00097 0.00020 0.02701 9 R9 -0.00345 0.00345 0.00000 0.02869 10 R10 -0.06271 -0.23526 -0.00018 0.03236 11 R11 -0.00346 0.00335 -0.00115 0.03813 12 R12 -0.00416 0.00097 0.00032 0.04234 13 R13 0.06632 0.20906 0.00032 0.05311 14 R14 0.00000 0.00364 -0.00062 0.05473 15 R15 0.00347 -0.00341 -0.00041 0.05651 16 R16 0.00417 -0.00289 0.00006 0.05743 17 A1 0.10752 0.09248 0.00065 0.06339 18 A2 -0.04863 -0.03664 0.00072 0.06519 19 A3 -0.01850 -0.02545 0.00030 0.06851 20 A4 0.04750 -0.00105 0.00032 0.06946 21 A5 0.00820 0.02124 0.00057 0.07579 22 A6 -0.02003 0.00246 0.00017 0.08792 23 A7 0.01687 0.01811 0.00033 0.09897 24 A8 -0.01761 -0.01877 0.00000 0.11972 25 A9 0.00099 -0.00151 0.00121 0.14698 26 A10 -0.10660 -0.08264 0.00110 0.15762 27 A11 0.04360 0.03675 -0.00072 0.19133 28 A12 0.02652 0.02833 -0.00023 0.30053 29 A13 -0.04694 -0.01291 0.00234 0.35648 30 A14 -0.00876 -0.01228 0.00101 0.36058 31 A15 0.01912 -0.00617 -0.00003 0.38012 32 A16 -0.10782 -0.09636 -0.00022 0.38162 33 A17 -0.00881 -0.01485 0.00000 0.38235 34 A18 -0.04598 -0.00193 0.00009 0.38522 35 A19 0.01810 0.03223 0.00028 0.38693 36 A20 0.04743 0.03418 0.00001 0.38794 37 A21 0.01916 -0.00792 0.00027 0.38920 38 A22 -0.01687 -0.01311 0.00007 0.38954 39 A23 0.01807 0.00590 0.00112 0.40396 40 A24 -0.00125 0.00484 0.00017 0.42120 41 A25 0.10523 0.09069 0.00108 0.46092 42 A26 0.01211 0.02638 0.01013 0.66505 43 A27 0.04676 -0.00536 0.000001000.00000 44 A28 -0.02838 -0.03932 0.000001000.00000 45 A29 -0.04617 -0.02667 0.000001000.00000 46 A30 -0.02141 0.00014 0.000001000.00000 47 D1 0.05052 0.03687 0.000001000.00000 48 D2 0.04992 0.04326 0.000001000.00000 49 D3 0.16527 0.08558 0.000001000.00000 50 D4 0.16467 0.09198 0.000001000.00000 51 D5 -0.01484 -0.03282 0.000001000.00000 52 D6 -0.01544 -0.02643 0.000001000.00000 53 D7 -0.01354 -0.01042 0.000001000.00000 54 D8 -0.00679 0.00593 0.000001000.00000 55 D9 0.00558 -0.00083 0.000001000.00000 56 D10 -0.01642 -0.00277 0.000001000.00000 57 D11 -0.00968 0.01358 0.000001000.00000 58 D12 0.00270 0.00682 0.000001000.00000 59 D13 -0.00626 -0.00993 0.000001000.00000 60 D14 0.00049 0.00642 0.000001000.00000 61 D15 0.01286 -0.00034 0.000001000.00000 62 D16 0.05819 0.04817 0.000001000.00000 63 D17 0.16659 0.10178 0.000001000.00000 64 D18 -0.01242 -0.01045 0.000001000.00000 65 D19 0.05451 0.03780 0.000001000.00000 66 D20 0.16291 0.09141 0.000001000.00000 67 D21 -0.01609 -0.02082 0.000001000.00000 68 D22 0.01266 0.01085 0.000001000.00000 69 D23 0.00570 0.01937 0.000001000.00000 70 D24 0.01593 0.00783 0.000001000.00000 71 D25 -0.00529 0.01075 0.000001000.00000 72 D26 -0.01224 0.01927 0.000001000.00000 73 D27 -0.00202 0.00772 0.000001000.00000 74 D28 0.00677 -0.00014 0.000001000.00000 75 D29 -0.00018 0.00838 0.000001000.00000 76 D30 0.01005 -0.00316 0.000001000.00000 77 D31 -0.05059 -0.05283 0.000001000.00000 78 D32 -0.05028 -0.04774 0.000001000.00000 79 D33 0.01497 0.00859 0.000001000.00000 80 D34 0.01528 0.01368 0.000001000.00000 81 D35 -0.16565 -0.11013 0.000001000.00000 82 D36 -0.16534 -0.10504 0.000001000.00000 83 D37 -0.05977 -0.05050 0.000001000.00000 84 D38 0.00983 0.02329 0.000001000.00000 85 D39 -0.16667 -0.09270 0.000001000.00000 86 D40 -0.05563 -0.05538 0.000001000.00000 87 D41 0.01396 0.01841 0.000001000.00000 88 D42 -0.16254 -0.09758 0.000001000.00000 RFO step: Lambda0=3.203338071D-06 Lambda=-4.44701128D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11904186 RMS(Int)= 0.01000619 Iteration 2 RMS(Cart)= 0.00980287 RMS(Int)= 0.00190928 Iteration 3 RMS(Cart)= 0.00007426 RMS(Int)= 0.00190783 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00190783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60937 -0.00023 0.00000 0.01053 0.01117 2.62054 R2 3.94336 0.00390 0.00000 -0.11506 -0.11487 3.82849 R3 2.02952 -0.00001 0.00000 0.00126 0.00126 2.03077 R4 2.03285 0.00015 0.00000 -0.00113 -0.00113 2.03172 R5 2.62505 -0.00141 0.00000 0.00688 0.00623 2.63128 R6 2.03526 -0.00055 0.00000 0.01554 0.01554 2.05081 R7 3.93063 0.00522 0.00000 -0.08263 -0.08296 3.84767 R8 2.03233 0.00002 0.00000 0.00065 0.00065 2.03298 R9 2.03018 -0.00004 0.00000 0.00095 0.00095 2.03113 R10 2.61088 -0.00104 0.00000 0.01905 0.01969 2.63056 R11 2.03309 -0.00012 0.00000 0.00147 0.00147 2.03456 R12 2.02941 0.00001 0.00000 0.00094 0.00094 2.03035 R13 2.63016 -0.00238 0.00000 -0.01269 -0.01310 2.61706 R14 2.03761 -0.00197 0.00000 -0.00141 -0.00141 2.03620 R15 2.02984 0.00015 0.00000 0.00366 0.00366 2.03351 R16 2.03224 0.00006 0.00000 -0.00122 -0.00122 2.03102 A1 1.78158 0.00124 0.00000 0.03669 0.03205 1.81362 A2 2.11481 -0.00081 0.00000 -0.04485 -0.04461 2.07021 A3 2.04725 0.00055 0.00000 0.05245 0.05370 2.10095 A4 1.73397 0.00085 0.00000 0.01199 0.01565 1.74962 A5 1.66188 -0.00232 0.00000 -0.07702 -0.07654 1.58534 A6 1.99577 0.00033 0.00000 0.00596 0.00540 2.00117 A7 2.11092 0.00087 0.00000 -0.02464 -0.02910 2.08182 A8 2.04636 -0.00019 0.00000 0.00380 0.00497 2.05133 A9 2.05016 -0.00087 0.00000 -0.00112 -0.00049 2.04967 A10 1.82070 0.00025 0.00000 0.00899 0.00239 1.82309 A11 2.05547 -0.00089 0.00000 -0.03710 -0.03624 2.01923 A12 2.11042 -0.00036 0.00000 -0.03905 -0.04041 2.07001 A13 1.78566 0.00189 0.00000 0.02392 0.02686 1.81252 A14 1.58637 -0.00107 0.00000 0.06595 0.06853 1.65490 A15 1.98393 0.00073 0.00000 0.02577 0.02205 2.00598 A16 1.78751 0.00067 0.00000 0.04577 0.04110 1.82860 A17 1.65253 -0.00138 0.00000 0.01799 0.01833 1.67085 A18 1.72310 0.00129 0.00000 0.02038 0.02419 1.74729 A19 2.04288 -0.00029 0.00000 -0.01661 -0.01701 2.02587 A20 2.12402 -0.00030 0.00000 -0.02298 -0.02418 2.09984 A21 1.99777 0.00024 0.00000 -0.00352 -0.00512 1.99265 A22 2.08632 0.00211 0.00000 -0.02951 -0.03351 2.05281 A23 2.05908 -0.00074 0.00000 0.00189 0.00223 2.06131 A24 2.06492 -0.00152 0.00000 -0.00229 -0.00292 2.06200 A25 1.82583 0.00005 0.00000 0.03000 0.02380 1.84963 A26 1.59282 -0.00142 0.00000 0.00791 0.01024 1.60307 A27 1.80936 0.00022 0.00000 -0.09784 -0.09504 1.71431 A28 2.08604 0.00004 0.00000 -0.01418 -0.01442 2.07162 A29 2.05312 0.00051 0.00000 0.05680 0.05838 2.11150 A30 1.99098 0.00007 0.00000 -0.01304 -0.01474 1.97624 D1 1.23633 -0.00206 0.00000 -0.06931 -0.07169 1.16464 D2 -1.48672 -0.00136 0.00000 -0.01169 -0.01248 -1.49921 D3 3.13664 -0.00048 0.00000 -0.04765 -0.05016 3.08649 D4 0.41359 0.00022 0.00000 0.00997 0.00905 0.42264 D5 -0.55125 -0.00023 0.00000 -0.01749 -0.01818 -0.56944 D6 3.00888 0.00047 0.00000 0.04012 0.04103 3.04990 D7 -0.29120 0.00039 0.00000 0.18250 0.18279 -0.10842 D8 -2.40311 0.00079 0.00000 0.18940 0.18994 -2.21317 D9 1.87002 0.00109 0.00000 0.21429 0.21398 2.08399 D10 -2.47051 0.00052 0.00000 0.21364 0.21353 -2.25698 D11 1.70078 0.00092 0.00000 0.22054 0.22068 1.92145 D12 -0.30929 0.00122 0.00000 0.24543 0.24472 -0.06457 D13 1.79226 0.00055 0.00000 0.22281 0.22237 2.01463 D14 -0.31964 0.00096 0.00000 0.22971 0.22952 -0.09012 D15 -2.32971 0.00126 0.00000 0.25461 0.25356 -2.07615 D16 -0.95047 0.00136 0.00000 -0.09769 -0.09606 -1.04653 D17 -2.91442 -0.00070 0.00000 -0.11493 -0.11264 -3.02705 D18 0.79279 0.00009 0.00000 -0.02549 -0.02680 0.76599 D19 1.77171 0.00081 0.00000 -0.15431 -0.15395 1.61776 D20 -0.19223 -0.00125 0.00000 -0.17155 -0.17052 -0.36276 D21 -2.76822 -0.00046 0.00000 -0.08211 -0.08468 -2.85290 D22 -0.32189 0.00150 0.00000 0.18939 0.18914 -0.13275 D23 1.75553 0.00093 0.00000 0.18724 0.18694 1.94247 D24 -2.50910 0.00110 0.00000 0.19075 0.19023 -2.31887 D25 1.82873 0.00146 0.00000 0.16251 0.16167 1.99040 D26 -2.37703 0.00089 0.00000 0.16036 0.15947 -2.21756 D27 -0.35848 0.00106 0.00000 0.16387 0.16276 -0.19572 D28 -2.45640 0.00217 0.00000 0.20812 0.20849 -2.24790 D29 -0.37898 0.00160 0.00000 0.20597 0.20629 -0.17268 D30 1.63958 0.00177 0.00000 0.20949 0.20958 1.84916 D31 1.25647 -0.00216 0.00000 -0.09072 -0.09391 1.16256 D32 -1.47789 -0.00140 0.00000 -0.01077 -0.01235 -1.49024 D33 -0.52209 -0.00083 0.00000 -0.13227 -0.13267 -0.65476 D34 3.02673 -0.00008 0.00000 -0.05232 -0.05111 2.97563 D35 -3.13172 -0.00018 0.00000 -0.04205 -0.04503 3.10644 D36 0.41711 0.00058 0.00000 0.03790 0.03653 0.45364 D37 -0.96640 0.00116 0.00000 -0.08260 -0.08184 -1.04824 D38 0.77907 -0.00051 0.00000 -0.05960 -0.06029 0.71878 D39 -2.96200 0.00059 0.00000 -0.01136 -0.00971 -2.97171 D40 1.76661 0.00059 0.00000 -0.16187 -0.16225 1.60436 D41 -2.77110 -0.00108 0.00000 -0.13888 -0.14070 -2.91180 D42 -0.22899 0.00003 0.00000 -0.09064 -0.09012 -0.31911 Item Value Threshold Converged? Maximum Force 0.005217 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.367661 0.001800 NO RMS Displacement 0.123213 0.001200 NO Predicted change in Energy=-4.442320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871008 -2.233509 1.311099 2 6 0 -0.549490 -0.961808 1.761013 3 6 0 -0.589945 0.106596 0.868997 4 6 0 0.753625 -0.388643 -0.578502 5 6 0 1.383843 -1.534243 -0.100820 6 6 0 0.621528 -2.684377 0.017451 7 1 0 -0.786672 -3.058038 1.995122 8 1 0 0.130678 -0.884670 2.603132 9 1 0 2.225580 -1.412135 0.560691 10 1 0 -0.079841 -2.921939 -0.763322 11 1 0 1.004836 -3.552736 0.521596 12 1 0 -1.604200 -2.366794 0.536123 13 1 0 -0.225558 1.045021 1.248392 14 1 0 -1.424082 0.183315 0.195510 15 1 0 0.023867 -0.539141 -1.355653 16 1 0 1.295639 0.535710 -0.657011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386729 0.000000 3 C 2.398029 1.392414 0.000000 4 C 3.100573 2.738605 2.036098 0.000000 5 C 2.750789 2.744427 2.743854 1.392033 0.000000 6 C 2.025949 2.716345 3.159481 2.375501 1.384890 7 H 1.074639 2.122555 3.364783 4.015187 3.380246 8 H 2.119455 1.085239 2.123471 3.279772 3.050201 9 H 3.290383 3.056890 3.213841 2.124134 1.077510 10 H 2.324458 3.230317 3.478030 2.673277 2.122965 11 H 2.425379 3.265729 4.006834 3.359287 2.146010 12 H 1.075139 2.141670 2.693914 3.273348 3.166581 13 H 3.342050 2.096444 1.075807 2.520265 3.326131 14 H 2.718726 2.127679 1.074829 2.380890 3.304885 15 H 3.283786 3.197028 2.396416 1.076642 2.101040 16 H 4.029440 3.390266 2.463385 1.074417 2.145188 6 7 8 9 10 6 C 0.000000 7 H 2.456386 0.000000 8 H 3.188358 2.436131 0.000000 9 H 2.118181 3.720249 2.972945 0.000000 10 H 1.076086 2.850816 3.940533 3.057365 0.000000 11 H 1.074772 2.371816 3.495071 2.464532 1.795952 12 H 2.307324 1.809654 3.078801 3.947048 2.078561 13 H 4.017609 4.208034 2.384520 3.538167 4.450281 14 H 3.527022 3.761817 3.058516 3.999856 3.516951 15 H 2.616228 4.269603 3.975271 3.046642 2.457506 16 H 3.358315 4.927967 3.742078 2.478242 3.722711 11 12 13 14 15 11 H 0.000000 12 H 2.865962 0.000000 13 H 4.814714 3.748128 0.000000 14 H 4.468115 2.579053 1.813163 0.000000 15 H 3.683492 3.093498 3.058240 2.241563 0.000000 16 H 4.264864 4.272840 2.490783 2.871909 1.805771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860658 1.290824 -0.239179 2 6 0 1.355739 0.175816 0.420116 3 6 0 1.158777 -1.086279 -0.134083 4 6 0 -0.864869 -1.285241 -0.238799 5 6 0 -1.365978 -0.176120 0.436846 6 6 0 -1.150117 1.070403 -0.126631 7 1 0 0.973503 2.254356 0.223119 8 1 0 1.463561 0.237266 1.498236 9 1 0 -1.471027 -0.238666 1.507397 10 1 0 -1.256888 1.181508 -1.191627 11 1 0 -1.373111 1.969795 0.417889 12 1 0 0.814059 1.311268 -1.313113 13 1 0 1.467992 -1.916882 0.475709 14 1 0 1.316912 -1.215259 -1.189362 15 1 0 -0.920949 -1.249880 -1.313398 16 1 0 -0.979302 -2.269927 0.175531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5872132 3.9749900 2.4992904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6453813819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.000388 -0.002065 0.021614 Ang= 2.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724705. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597904671 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001634955 0.002867342 0.013202919 2 6 -0.003215245 -0.006244305 -0.007856704 3 6 0.000916325 0.002387076 0.011199555 4 6 0.006721439 0.000799446 -0.003728224 5 6 -0.007197343 0.000456135 0.001571413 6 6 0.008264681 -0.009074764 -0.003961846 7 1 -0.001134951 -0.000996040 -0.000662905 8 1 -0.007069626 -0.000665445 -0.003180626 9 1 0.000430980 -0.000563425 -0.002590674 10 1 0.002197897 0.001504729 -0.000676483 11 1 0.005335539 0.000618274 -0.003152287 12 1 -0.004217862 0.004254845 0.005444895 13 1 -0.000629665 0.002658202 -0.005251695 14 1 0.001169746 -0.000212182 -0.001174914 15 1 -0.000991570 0.002625744 0.000815743 16 1 0.001054610 -0.000415631 0.000001832 ------------------------------------------------------------------- Cartesian Forces: Max 0.013202919 RMS 0.004422488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016539557 RMS 0.002992961 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 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19682 0.00388 0.01017 0.01335 0.01870 Eigenvalues --- 0.02146 0.02446 0.02708 0.02838 0.03139 Eigenvalues --- 0.04244 0.04902 0.05269 0.05623 0.05749 Eigenvalues --- 0.06079 0.06357 0.06737 0.06841 0.07382 Eigenvalues --- 0.08086 0.08902 0.09679 0.11533 0.14808 Eigenvalues --- 0.15511 0.19427 0.30012 0.35347 0.36128 Eigenvalues --- 0.38012 0.38162 0.38240 0.38532 0.38702 Eigenvalues --- 0.38799 0.38928 0.38954 0.40647 0.42312 Eigenvalues --- 0.46112 0.625591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59056 -0.54427 -0.23328 -0.22887 0.21169 R1 D17 D35 D42 D36 1 0.20625 0.11567 -0.11067 -0.10978 -0.10911 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06474 0.20625 -0.00710 -0.19682 2 R2 -0.58105 -0.54427 -0.00012 0.00388 3 R3 0.00413 -0.00243 -0.00406 0.01017 4 R4 0.00343 -0.00289 -0.00054 0.01335 5 R5 -0.06626 -0.22887 0.00022 0.01870 6 R6 0.00005 0.00185 0.00032 0.02146 7 R7 0.57668 0.59056 -0.00043 0.02446 8 R8 -0.00418 0.00100 0.00024 0.02708 9 R9 -0.00349 0.00303 -0.00041 0.02838 10 R10 -0.06312 -0.23328 -0.00017 0.03139 11 R11 -0.00348 0.00358 -0.00132 0.04244 12 R12 -0.00419 0.00107 -0.00177 0.04902 13 R13 0.06433 0.21169 -0.00060 0.05269 14 R14 0.00000 0.00548 0.00030 0.05623 15 R15 0.00344 -0.00307 -0.00035 0.05749 16 R16 0.00413 -0.00212 0.00179 0.06079 17 A1 0.10915 0.08552 -0.00002 0.06357 18 A2 -0.04730 -0.03232 0.00164 0.06737 19 A3 -0.01698 -0.02843 -0.00008 0.06841 20 A4 0.04738 -0.00915 0.00231 0.07382 21 A5 0.00598 0.04364 0.00860 0.08086 22 A6 -0.01714 0.00094 -0.00872 0.08902 23 A7 0.00754 0.00894 -0.00110 0.09679 24 A8 -0.01290 -0.01623 0.00015 0.11533 25 A9 0.00496 0.00472 -0.00372 0.14808 26 A10 -0.10754 -0.08490 -0.00421 0.15511 27 A11 0.05092 0.04466 0.00403 0.19427 28 A12 0.03071 0.04386 -0.00004 0.30012 29 A13 -0.04984 -0.03143 0.00431 0.35347 30 A14 -0.01170 -0.01423 0.00374 0.36128 31 A15 0.02580 -0.00609 0.00020 0.38012 32 A16 -0.10527 -0.08996 0.00055 0.38162 33 A17 -0.01403 -0.01877 -0.00005 0.38240 34 A18 -0.04585 -0.00401 -0.00211 0.38532 35 A19 0.02620 0.03821 -0.00101 0.38702 36 A20 0.05037 0.03781 -0.00018 0.38799 37 A21 0.02343 -0.00869 -0.00166 0.38928 38 A22 -0.00780 -0.00638 -0.00059 0.38954 39 A23 0.01332 0.00036 -0.00483 0.40647 40 A24 -0.00622 0.00467 -0.00015 0.42312 41 A25 0.10774 0.09685 0.00983 0.46112 42 A26 0.01079 0.02936 0.01853 0.62559 43 A27 0.04163 0.01024 0.000001000.00000 44 A28 -0.02541 -0.03812 0.000001000.00000 45 A29 -0.04252 -0.03638 0.000001000.00000 46 A30 -0.01793 0.00256 0.000001000.00000 47 D1 0.05389 0.04504 0.000001000.00000 48 D2 0.05352 0.04957 0.000001000.00000 49 D3 0.16355 0.07625 0.000001000.00000 50 D4 0.16318 0.08078 0.000001000.00000 51 D5 -0.01674 -0.05218 0.000001000.00000 52 D6 -0.01710 -0.04765 0.000001000.00000 53 D7 -0.00487 -0.00742 0.000001000.00000 54 D8 -0.00400 0.00266 0.000001000.00000 55 D9 0.00822 -0.00600 0.000001000.00000 56 D10 -0.01375 -0.00044 0.000001000.00000 57 D11 -0.01288 0.00964 0.000001000.00000 58 D12 -0.00066 0.00098 0.000001000.00000 59 D13 -0.00229 -0.00949 0.000001000.00000 60 D14 -0.00141 0.00059 0.000001000.00000 61 D15 0.01081 -0.00808 0.000001000.00000 62 D16 0.06094 0.04538 0.000001000.00000 63 D17 0.16490 0.11567 0.000001000.00000 64 D18 -0.00812 -0.00733 0.000001000.00000 65 D19 0.05650 0.03521 0.000001000.00000 66 D20 0.16046 0.10550 0.000001000.00000 67 D21 -0.01256 -0.01750 0.000001000.00000 68 D22 0.00455 0.00412 0.000001000.00000 69 D23 0.00009 0.01476 0.000001000.00000 70 D24 0.01180 0.00035 0.000001000.00000 71 D25 -0.00902 0.00202 0.000001000.00000 72 D26 -0.01347 0.01267 0.000001000.00000 73 D27 -0.00176 -0.00175 0.000001000.00000 74 D28 0.00339 -0.01591 0.000001000.00000 75 D29 -0.00107 -0.00526 0.000001000.00000 76 D30 0.01065 -0.01968 0.000001000.00000 77 D31 -0.05748 -0.05919 0.000001000.00000 78 D32 -0.05421 -0.05763 0.000001000.00000 79 D33 0.00884 -0.00074 0.000001000.00000 80 D34 0.01211 0.00082 0.000001000.00000 81 D35 -0.16672 -0.11067 0.000001000.00000 82 D36 -0.16345 -0.10911 0.000001000.00000 83 D37 -0.05624 -0.04087 0.000001000.00000 84 D38 0.01288 0.03889 0.000001000.00000 85 D39 -0.16743 -0.10700 0.000001000.00000 86 D40 -0.05396 -0.04366 0.000001000.00000 87 D41 0.01516 0.03610 0.000001000.00000 88 D42 -0.16515 -0.10978 0.000001000.00000 RFO step: Lambda0=2.554449677D-04 Lambda=-4.33499971D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03706885 RMS(Int)= 0.00111632 Iteration 2 RMS(Cart)= 0.00105013 RMS(Int)= 0.00049650 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00049650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62054 -0.00546 0.00000 -0.00572 -0.00578 2.61476 R2 3.82849 0.01654 0.00000 0.10142 0.10160 3.93009 R3 2.03077 0.00025 0.00000 -0.00184 -0.00184 2.02894 R4 2.03172 -0.00158 0.00000 -0.00111 -0.00111 2.03061 R5 2.63128 0.00222 0.00000 -0.01481 -0.01494 2.61634 R6 2.05081 -0.00695 0.00000 -0.00999 -0.00999 2.04081 R7 3.84767 0.00340 0.00000 0.08950 0.08932 3.93699 R8 2.03298 0.00025 0.00000 -0.00254 -0.00254 2.03044 R9 2.03113 -0.00019 0.00000 0.00085 0.00085 2.03198 R10 2.63056 0.00070 0.00000 -0.01468 -0.01465 2.61591 R11 2.03456 -0.00028 0.00000 -0.00262 -0.00262 2.03194 R12 2.03035 0.00017 0.00000 -0.00091 -0.00091 2.02945 R13 2.61706 0.00044 0.00000 0.01012 0.01027 2.62733 R14 2.03620 -0.00132 0.00000 0.00332 0.00332 2.03952 R15 2.03351 -0.00127 0.00000 -0.00365 -0.00365 2.02986 R16 2.03102 -0.00008 0.00000 -0.00173 -0.00173 2.02929 A1 1.81362 -0.00217 0.00000 -0.03162 -0.03160 1.78202 A2 2.07021 0.00177 0.00000 0.02611 0.02614 2.09635 A3 2.10095 -0.00357 0.00000 -0.04415 -0.04376 2.05719 A4 1.74962 0.00195 0.00000 0.01495 0.01512 1.76474 A5 1.58534 0.00411 0.00000 0.04692 0.04651 1.63185 A6 2.00117 -0.00011 0.00000 0.00321 0.00245 2.00362 A7 2.08182 0.00827 0.00000 0.02526 0.02530 2.10713 A8 2.05133 -0.00386 0.00000 -0.00793 -0.00812 2.04321 A9 2.04967 -0.00386 0.00000 -0.00803 -0.00816 2.04151 A10 1.82309 -0.00071 0.00000 -0.01976 -0.01983 1.80327 A11 2.01923 0.00338 0.00000 0.06092 0.05980 2.07903 A12 2.07001 0.00018 0.00000 -0.00010 -0.00108 2.06892 A13 1.81252 -0.00190 0.00000 -0.04959 -0.04857 1.76395 A14 1.65490 -0.00098 0.00000 -0.02085 -0.02091 1.63400 A15 2.00598 -0.00147 0.00000 -0.00667 -0.00869 1.99729 A16 1.82860 -0.00020 0.00000 -0.03686 -0.03701 1.79160 A17 1.67085 -0.00218 0.00000 -0.01607 -0.01540 1.65545 A18 1.74729 0.00149 0.00000 -0.03427 -0.03435 1.71294 A19 2.02587 0.00133 0.00000 0.03076 0.02959 2.05545 A20 2.09984 -0.00049 0.00000 0.00738 0.00550 2.10534 A21 1.99265 -0.00038 0.00000 0.01486 0.01357 2.00622 A22 2.05281 0.00683 0.00000 0.02058 0.02026 2.07307 A23 2.06131 -0.00296 0.00000 -0.00739 -0.00732 2.05399 A24 2.06200 -0.00285 0.00000 -0.00456 -0.00451 2.05749 A25 1.84963 -0.00307 0.00000 -0.03248 -0.03234 1.81729 A26 1.60307 0.00117 0.00000 0.02637 0.02602 1.62909 A27 1.71431 0.00603 0.00000 0.02989 0.02944 1.74375 A28 2.07162 -0.00096 0.00000 -0.01578 -0.01570 2.05592 A29 2.11150 -0.00203 0.00000 -0.01774 -0.01749 2.09401 A30 1.97624 0.00111 0.00000 0.02478 0.02407 2.00031 D1 1.16464 -0.00218 0.00000 0.04821 0.04841 1.21305 D2 -1.49921 -0.00229 0.00000 0.02990 0.03018 -1.46903 D3 3.08649 -0.00042 0.00000 0.05747 0.05730 -3.13940 D4 0.42264 -0.00053 0.00000 0.03916 0.03907 0.46171 D5 -0.56944 -0.00453 0.00000 0.02685 0.02666 -0.54277 D6 3.04990 -0.00465 0.00000 0.00854 0.00843 3.05833 D7 -0.10842 0.00110 0.00000 -0.02059 -0.02062 -0.12904 D8 -2.21317 0.00234 0.00000 -0.00641 -0.00607 -2.21923 D9 2.08399 0.00042 0.00000 -0.03907 -0.03938 2.04462 D10 -2.25698 -0.00083 0.00000 -0.04349 -0.04331 -2.30029 D11 1.92145 0.00041 0.00000 -0.02931 -0.02875 1.89270 D12 -0.06457 -0.00151 0.00000 -0.06197 -0.06206 -0.12663 D13 2.01463 -0.00176 0.00000 -0.05798 -0.05841 1.95622 D14 -0.09012 -0.00052 0.00000 -0.04380 -0.04385 -0.13398 D15 -2.07615 -0.00244 0.00000 -0.07646 -0.07717 -2.15331 D16 -1.04653 0.00021 0.00000 -0.02731 -0.02749 -1.07402 D17 -3.02705 0.00131 0.00000 0.01558 0.01646 -3.01060 D18 0.76599 -0.00134 0.00000 -0.06487 -0.06515 0.70083 D19 1.61776 0.00032 0.00000 -0.00900 -0.00927 1.60849 D20 -0.36276 0.00142 0.00000 0.03389 0.03467 -0.32809 D21 -2.85290 -0.00123 0.00000 -0.04656 -0.04694 -2.89984 D22 -0.13275 -0.00045 0.00000 -0.03273 -0.03237 -0.16512 D23 1.94247 0.00013 0.00000 -0.01525 -0.01520 1.92727 D24 -2.31887 -0.00050 0.00000 -0.01062 -0.01091 -2.32978 D25 1.99040 0.00217 0.00000 0.00444 0.00468 1.99508 D26 -2.21756 0.00276 0.00000 0.02192 0.02185 -2.19571 D27 -0.19572 0.00212 0.00000 0.02655 0.02614 -0.16958 D28 -2.24790 -0.00012 0.00000 -0.02025 -0.01966 -2.26756 D29 -0.17268 0.00047 0.00000 -0.00276 -0.00249 -0.17517 D30 1.84916 -0.00016 0.00000 0.00187 0.00180 1.85097 D31 1.16256 -0.00090 0.00000 0.06386 0.06364 1.22620 D32 -1.49024 -0.00225 0.00000 0.04682 0.04659 -1.44365 D33 -0.65476 0.00126 0.00000 0.09173 0.09232 -0.56244 D34 2.97563 -0.00008 0.00000 0.07469 0.07526 3.05089 D35 3.10644 0.00059 0.00000 -0.00271 -0.00305 3.10339 D36 0.45364 -0.00076 0.00000 -0.01975 -0.02011 0.43353 D37 -1.04824 0.00126 0.00000 -0.03883 -0.03889 -1.08713 D38 0.71878 0.00040 0.00000 -0.03327 -0.03320 0.68558 D39 -2.97171 -0.00309 0.00000 -0.04355 -0.04379 -3.01550 D40 1.60436 0.00258 0.00000 -0.02259 -0.02258 1.58178 D41 -2.91180 0.00172 0.00000 -0.01702 -0.01689 -2.92870 D42 -0.31911 -0.00178 0.00000 -0.02730 -0.02748 -0.34659 Item Value Threshold Converged? Maximum Force 0.016540 0.000450 NO RMS Force 0.002993 0.000300 NO Maximum Displacement 0.124437 0.001800 NO RMS Displacement 0.037022 0.001200 NO Predicted change in Energy=-2.271384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897023 -2.237301 1.323688 2 6 0 -0.537480 -0.973019 1.755971 3 6 0 -0.592487 0.110842 0.896273 4 6 0 0.757016 -0.399621 -0.606617 5 6 0 1.375662 -1.524713 -0.089242 6 6 0 0.645936 -2.704000 0.009657 7 1 0 -0.852522 -3.070505 1.999374 8 1 0 0.166055 -0.914708 2.573243 9 1 0 2.190085 -1.375493 0.603052 10 1 0 -0.026121 -2.945960 -0.792593 11 1 0 1.066271 -3.554492 0.512796 12 1 0 -1.654234 -2.312257 0.564954 13 1 0 -0.194150 1.055060 1.219149 14 1 0 -1.423564 0.187123 0.218250 15 1 0 0.003634 -0.543996 -1.360104 16 1 0 1.281722 0.535648 -0.664033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383672 0.000000 3 C 2.406076 1.384508 0.000000 4 C 3.136717 2.754330 2.083365 0.000000 5 C 2.769342 2.714644 2.742242 1.384280 0.000000 6 C 2.079713 2.728805 3.200486 2.387948 1.390324 7 H 1.073667 2.134934 3.377192 4.063918 3.422952 8 H 2.107315 1.079952 2.106980 3.275067 2.987321 9 H 3.285159 2.988448 3.168260 2.114074 1.079269 10 H 2.395687 3.263306 3.537949 2.670531 2.116517 11 H 2.499413 3.283520 4.041436 3.361835 2.139668 12 H 1.074553 2.111686 2.666175 3.293157 3.198198 13 H 3.368174 2.125831 1.074462 2.520761 3.291113 14 H 2.716076 2.120298 1.075279 2.404081 3.295543 15 H 3.298667 3.191676 2.423925 1.075255 2.111719 16 H 4.048113 3.382602 2.475414 1.073937 2.141097 6 7 8 9 10 6 C 0.000000 7 H 2.517672 0.000000 8 H 3.162882 2.452405 0.000000 9 H 2.121660 3.752364 2.861935 0.000000 10 H 1.074156 2.914366 3.935959 3.053811 0.000000 11 H 1.073857 2.475060 3.467606 2.453394 1.807671 12 H 2.398457 1.809764 3.049561 3.956989 2.212524 13 H 4.037220 4.249999 2.417293 3.460020 4.481462 14 H 3.561591 3.756413 3.047444 3.955793 3.576431 15 H 2.637122 4.289796 3.954116 3.053840 2.468276 16 H 3.369481 4.965187 3.718630 2.466392 3.721368 11 12 13 14 15 11 H 0.000000 12 H 2.991156 0.000000 13 H 4.830690 3.728087 0.000000 14 H 4.503967 2.533833 1.807366 0.000000 15 H 3.701357 3.095338 3.041159 2.250029 0.000000 16 H 4.261525 4.270926 2.448339 2.866787 1.812087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931028 1.267281 -0.249579 2 6 0 1.346378 0.132287 0.424082 3 6 0 1.141675 -1.125850 -0.116335 4 6 0 -0.932807 -1.255622 -0.258088 5 6 0 -1.354901 -0.136368 0.438574 6 6 0 -1.139240 1.119263 -0.118096 7 1 0 1.096625 2.238208 0.177785 8 1 0 1.417556 0.197662 1.499701 9 1 0 -1.415414 -0.208240 1.513745 10 1 0 -1.277167 1.227772 -1.177819 11 1 0 -1.351798 2.003247 0.453359 12 1 0 0.930490 1.241817 -1.323830 13 1 0 1.362367 -1.992780 0.478808 14 1 0 1.290552 -1.261737 -1.172553 15 1 0 -0.953294 -1.214279 -1.332352 16 1 0 -1.052722 -2.237623 0.159807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5547400 3.9227968 2.4737926 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8815378680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.000136 0.000791 0.017259 Ang= -1.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724659. 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) = -231.599743827 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001232661 0.003209493 0.002614523 2 6 -0.000392934 0.000873297 0.000695164 3 6 -0.003287433 0.000048289 0.003643832 4 6 0.006962824 0.000415396 0.000107299 5 6 -0.006128617 -0.002198621 -0.001021623 6 6 0.005934046 0.000627654 -0.000079146 7 1 0.001616854 -0.000415530 -0.000330051 8 1 -0.004758253 0.000116262 0.000925449 9 1 0.000687037 -0.001185463 -0.004586227 10 1 -0.001040491 -0.000764546 0.000416598 11 1 0.001896765 -0.000260394 -0.001549602 12 1 -0.002016452 -0.000694495 0.001206845 13 1 -0.000851922 0.000107145 0.000444010 14 1 0.001199833 -0.000322331 -0.001330838 15 1 0.000297751 0.001183721 -0.000350297 16 1 0.001113656 -0.000739877 -0.000805935 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962824 RMS 0.002251795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006683023 RMS 0.001757828 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 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19685 0.00387 0.01027 0.01650 0.01906 Eigenvalues --- 0.02167 0.02515 0.02745 0.03025 0.03214 Eigenvalues --- 0.04265 0.04914 0.05292 0.05698 0.05792 Eigenvalues --- 0.06058 0.06433 0.06786 0.06916 0.07397 Eigenvalues --- 0.08086 0.09291 0.09830 0.11689 0.15048 Eigenvalues --- 0.15683 0.19678 0.30147 0.35282 0.36124 Eigenvalues --- 0.38013 0.38164 0.38242 0.38543 0.38704 Eigenvalues --- 0.38798 0.38934 0.38955 0.40685 0.42300 Eigenvalues --- 0.46134 0.618391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59460 -0.53750 -0.23453 -0.22847 0.21090 R1 D17 D35 D36 D20 1 0.20665 0.11935 -0.11162 -0.11156 0.10985 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06494 0.20665 0.00051 -0.19685 2 R2 -0.57660 -0.53750 0.00070 0.00387 3 R3 0.00419 -0.00237 -0.00140 0.01027 4 R4 0.00348 -0.00272 -0.00032 0.01650 5 R5 -0.06614 -0.22847 -0.00002 0.01906 6 R6 -0.00002 0.00121 0.00004 0.02167 7 R7 0.57962 0.59460 0.00062 0.02515 8 R8 -0.00413 0.00101 -0.00012 0.02745 9 R9 -0.00343 0.00295 -0.00083 0.03025 10 R10 -0.06316 -0.23453 -0.00051 0.03214 11 R11 -0.00343 0.00353 -0.00070 0.04265 12 R12 -0.00413 0.00096 -0.00039 0.04914 13 R13 0.06519 0.21090 -0.00024 0.05292 14 R14 -0.00001 0.00452 -0.00054 0.05698 15 R15 0.00348 -0.00292 -0.00071 0.05792 16 R16 0.00419 -0.00210 -0.00031 0.06058 17 A1 0.10654 0.08845 0.00087 0.06433 18 A2 -0.04841 -0.03399 -0.00012 0.06786 19 A3 -0.01893 -0.03017 0.00126 0.06916 20 A4 0.04645 -0.01098 -0.00002 0.07397 21 A5 0.01103 0.04565 0.00072 0.08086 22 A6 -0.01995 -0.00046 -0.00209 0.09291 23 A7 0.00936 0.01040 0.00106 0.09830 24 A8 -0.01394 -0.01723 0.00011 0.11689 25 A9 0.00531 0.00475 0.00116 0.15048 26 A10 -0.10934 -0.08573 0.00199 0.15683 27 A11 0.04497 0.03877 -0.00230 0.19678 28 A12 0.02598 0.04048 0.00065 0.30147 29 A13 -0.04524 -0.02477 0.00409 0.35282 30 A14 -0.00996 -0.01494 0.00033 0.36124 31 A15 0.02069 -0.01011 0.00008 0.38013 32 A16 -0.10764 -0.09240 -0.00028 0.38164 33 A17 -0.01029 -0.01719 -0.00005 0.38242 34 A18 -0.04500 -0.00232 0.00060 0.38543 35 A19 0.02115 0.03409 0.00007 0.38704 36 A20 0.04343 0.03466 0.00009 0.38798 37 A21 0.01917 -0.01186 0.00068 0.38934 38 A22 -0.00849 -0.00517 0.00009 0.38955 39 A23 0.01458 0.00085 0.00069 0.40685 40 A24 -0.00573 0.00382 -0.00084 0.42300 41 A25 0.10592 0.09693 0.00433 0.46134 42 A26 0.01398 0.03016 0.01446 0.61839 43 A27 0.04381 0.01029 0.000001000.00000 44 A28 -0.02662 -0.03850 0.000001000.00000 45 A29 -0.04302 -0.03663 0.000001000.00000 46 A30 -0.02007 0.00067 0.000001000.00000 47 D1 0.05649 0.04418 0.000001000.00000 48 D2 0.05361 0.04813 0.000001000.00000 49 D3 0.16703 0.07731 0.000001000.00000 50 D4 0.16415 0.08127 0.000001000.00000 51 D5 -0.01205 -0.05101 0.000001000.00000 52 D6 -0.01493 -0.04706 0.000001000.00000 53 D7 -0.00533 -0.01082 0.000001000.00000 54 D8 -0.00419 -0.00050 0.000001000.00000 55 D9 0.00678 -0.00942 0.000001000.00000 56 D10 -0.01176 -0.00338 0.000001000.00000 57 D11 -0.01062 0.00693 0.000001000.00000 58 D12 0.00035 -0.00199 0.000001000.00000 59 D13 -0.00154 -0.01246 0.000001000.00000 60 D14 -0.00040 -0.00215 0.000001000.00000 61 D15 0.01057 -0.01106 0.000001000.00000 62 D16 0.05555 0.04792 0.000001000.00000 63 D17 0.16561 0.11935 0.000001000.00000 64 D18 -0.01320 -0.00736 0.000001000.00000 65 D19 0.05357 0.03842 0.000001000.00000 66 D20 0.16363 0.10985 0.000001000.00000 67 D21 -0.01518 -0.01686 0.000001000.00000 68 D22 0.00652 0.00325 0.000001000.00000 69 D23 0.00113 0.01278 0.000001000.00000 70 D24 0.01127 -0.00320 0.000001000.00000 71 D25 -0.00583 0.00187 0.000001000.00000 72 D26 -0.01122 0.01140 0.000001000.00000 73 D27 -0.00108 -0.00457 0.000001000.00000 74 D28 0.00561 -0.01634 0.000001000.00000 75 D29 0.00022 -0.00681 0.000001000.00000 76 D30 0.01036 -0.02279 0.000001000.00000 77 D31 -0.05422 -0.05947 0.000001000.00000 78 D32 -0.05356 -0.05941 0.000001000.00000 79 D33 0.01401 0.00347 0.000001000.00000 80 D34 0.01467 0.00352 0.000001000.00000 81 D35 -0.16600 -0.11162 0.000001000.00000 82 D36 -0.16534 -0.11156 0.000001000.00000 83 D37 -0.06100 -0.04158 0.000001000.00000 84 D38 0.00835 0.03736 0.000001000.00000 85 D39 -0.17021 -0.10552 0.000001000.00000 86 D40 -0.05620 -0.04244 0.000001000.00000 87 D41 0.01314 0.03649 0.000001000.00000 88 D42 -0.16541 -0.10638 0.000001000.00000 RFO step: Lambda0=1.324079100D-06 Lambda=-9.49670062D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02371838 RMS(Int)= 0.00038319 Iteration 2 RMS(Cart)= 0.00040235 RMS(Int)= 0.00006113 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61476 -0.00081 0.00000 0.00459 0.00458 2.61934 R2 3.93009 0.00610 0.00000 0.00661 0.00662 3.93671 R3 2.02894 0.00018 0.00000 0.00028 0.00028 2.02922 R4 2.03061 0.00062 0.00000 0.00105 0.00105 2.03166 R5 2.61634 0.00021 0.00000 0.00628 0.00629 2.62263 R6 2.04081 -0.00239 0.00000 -0.00049 -0.00049 2.04032 R7 3.93699 0.00668 0.00000 0.01991 0.01990 3.95689 R8 2.03044 -0.00009 0.00000 -0.00055 -0.00055 2.02989 R9 2.03198 -0.00011 0.00000 -0.00073 -0.00073 2.03125 R10 2.61591 -0.00141 0.00000 -0.00156 -0.00158 2.61433 R11 2.03194 -0.00012 0.00000 -0.00120 -0.00120 2.03074 R12 2.02945 -0.00006 0.00000 -0.00038 -0.00038 2.02907 R13 2.62733 -0.00241 0.00000 -0.00861 -0.00860 2.61873 R14 2.03952 -0.00259 0.00000 0.00026 0.00026 2.03978 R15 2.02986 0.00051 0.00000 0.00090 0.00090 2.03076 R16 2.02929 0.00022 0.00000 0.00051 0.00051 2.02980 A1 1.78202 0.00185 0.00000 0.02038 0.02040 1.80242 A2 2.09635 -0.00060 0.00000 0.01124 0.01139 2.10774 A3 2.05719 0.00023 0.00000 -0.00092 -0.00094 2.05625 A4 1.76474 0.00013 0.00000 -0.02777 -0.02784 1.73690 A5 1.63185 -0.00124 0.00000 -0.00458 -0.00463 1.62723 A6 2.00362 -0.00007 0.00000 -0.00497 -0.00517 1.99845 A7 2.10713 0.00147 0.00000 -0.01868 -0.01870 2.08843 A8 2.04321 -0.00084 0.00000 0.00679 0.00678 2.04999 A9 2.04151 -0.00070 0.00000 0.00841 0.00840 2.04991 A10 1.80327 0.00024 0.00000 0.00716 0.00705 1.81032 A11 2.07903 -0.00145 0.00000 0.00228 0.00212 2.08115 A12 2.06892 0.00168 0.00000 -0.00159 -0.00161 2.06732 A13 1.76395 0.00194 0.00000 0.01643 0.01640 1.78034 A14 1.63400 -0.00264 0.00000 -0.03082 -0.03080 1.60319 A15 1.99729 0.00003 0.00000 0.00246 0.00259 1.99988 A16 1.79160 0.00124 0.00000 -0.00761 -0.00772 1.78387 A17 1.65545 -0.00239 0.00000 -0.00001 0.00008 1.65553 A18 1.71294 0.00235 0.00000 0.00057 0.00051 1.71345 A19 2.05545 -0.00035 0.00000 0.01049 0.01049 2.06594 A20 2.10534 -0.00015 0.00000 -0.00955 -0.00955 2.09579 A21 2.00622 -0.00018 0.00000 0.00308 0.00308 2.00930 A22 2.07307 0.00359 0.00000 0.01770 0.01766 2.09073 A23 2.05399 -0.00141 0.00000 -0.00672 -0.00676 2.04723 A24 2.05749 -0.00175 0.00000 -0.00580 -0.00580 2.05169 A25 1.81729 -0.00011 0.00000 -0.01708 -0.01702 1.80026 A26 1.62909 -0.00219 0.00000 0.00113 0.00119 1.63028 A27 1.74375 0.00314 0.00000 -0.00056 -0.00063 1.74312 A28 2.05592 0.00096 0.00000 0.01504 0.01503 2.07095 A29 2.09401 -0.00126 0.00000 -0.00452 -0.00466 2.08935 A30 2.00031 -0.00015 0.00000 -0.00095 -0.00098 1.99933 D1 1.21305 -0.00301 0.00000 -0.01567 -0.01571 1.19734 D2 -1.46903 -0.00266 0.00000 -0.00990 -0.00993 -1.47896 D3 -3.13940 -0.00182 0.00000 -0.03080 -0.03075 3.11303 D4 0.46171 -0.00146 0.00000 -0.02502 -0.02498 0.43673 D5 -0.54277 -0.00270 0.00000 -0.02179 -0.02179 -0.56456 D6 3.05833 -0.00234 0.00000 -0.01601 -0.01601 3.04232 D7 -0.12904 0.00006 0.00000 0.01333 0.01328 -0.11576 D8 -2.21923 -0.00022 0.00000 0.00073 0.00068 -2.21855 D9 2.04462 -0.00004 0.00000 0.00154 0.00152 2.04613 D10 -2.30029 -0.00006 0.00000 0.00416 0.00427 -2.29601 D11 1.89270 -0.00033 0.00000 -0.00844 -0.00832 1.88438 D12 -0.12663 -0.00015 0.00000 -0.00763 -0.00749 -0.13412 D13 1.95622 0.00030 0.00000 0.01499 0.01492 1.97114 D14 -0.13398 0.00003 0.00000 0.00240 0.00233 -0.13165 D15 -2.15331 0.00020 0.00000 0.00320 0.00316 -2.15015 D16 -1.07402 0.00236 0.00000 -0.00339 -0.00337 -1.07739 D17 -3.01060 0.00047 0.00000 -0.02968 -0.02967 -3.04027 D18 0.70083 -0.00005 0.00000 -0.03637 -0.03637 0.66447 D19 1.60849 0.00197 0.00000 -0.00956 -0.00955 1.59894 D20 -0.32809 0.00008 0.00000 -0.03585 -0.03585 -0.36394 D21 -2.89984 -0.00044 0.00000 -0.04255 -0.04255 -2.94239 D22 -0.16512 0.00202 0.00000 0.03824 0.03823 -0.12689 D23 1.92727 0.00120 0.00000 0.04752 0.04750 1.97477 D24 -2.32978 0.00092 0.00000 0.05077 0.05075 -2.27902 D25 1.99508 0.00133 0.00000 0.05040 0.05049 2.04558 D26 -2.19571 0.00050 0.00000 0.05968 0.05977 -2.13595 D27 -0.16958 0.00023 0.00000 0.06293 0.06302 -0.10656 D28 -2.26756 0.00102 0.00000 0.04800 0.04796 -2.21960 D29 -0.17517 0.00020 0.00000 0.05728 0.05724 -0.11794 D30 1.85097 -0.00008 0.00000 0.06053 0.06049 1.91145 D31 1.22620 -0.00318 0.00000 -0.00140 -0.00140 1.22481 D32 -1.44365 -0.00364 0.00000 -0.01133 -0.01133 -1.45498 D33 -0.56244 -0.00097 0.00000 -0.00054 -0.00050 -0.56294 D34 3.05089 -0.00143 0.00000 -0.01047 -0.01043 3.04046 D35 3.10339 0.00052 0.00000 -0.01000 -0.00998 3.09341 D36 0.43353 0.00006 0.00000 -0.01994 -0.01992 0.41362 D37 -1.08713 0.00234 0.00000 -0.02234 -0.02222 -1.10936 D38 0.68558 0.00002 0.00000 -0.02558 -0.02561 0.65996 D39 -3.01550 -0.00089 0.00000 -0.00734 -0.00735 -3.02285 D40 1.58178 0.00290 0.00000 -0.01262 -0.01250 1.56928 D41 -2.92870 0.00057 0.00000 -0.01586 -0.01589 -2.94459 D42 -0.34659 -0.00034 0.00000 0.00239 0.00238 -0.34421 Item Value Threshold Converged? Maximum Force 0.006683 0.000450 NO RMS Force 0.001758 0.000300 NO Maximum Displacement 0.084650 0.001800 NO RMS Displacement 0.023701 0.001200 NO Predicted change in Energy=-4.939452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884975 -2.229724 1.335729 2 6 0 -0.534799 -0.961993 1.773323 3 6 0 -0.600123 0.110222 0.894584 4 6 0 0.767286 -0.395293 -0.608427 5 6 0 1.361844 -1.532919 -0.092457 6 6 0 0.635658 -2.709920 -0.004751 7 1 0 -0.816147 -3.076142 1.992934 8 1 0 0.167639 -0.893781 2.590430 9 1 0 2.174013 -1.394181 0.604862 10 1 0 -0.050458 -2.952291 -0.795534 11 1 0 1.059605 -3.561053 0.494838 12 1 0 -1.652634 -2.307753 0.587086 13 1 0 -0.238945 1.070986 1.211323 14 1 0 -1.412411 0.147366 0.191591 15 1 0 0.022183 -0.511023 -1.374087 16 1 0 1.311063 0.530106 -0.637625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386093 0.000000 3 C 2.398145 1.387838 0.000000 4 C 3.142427 2.772960 2.093895 0.000000 5 C 2.751990 2.721092 2.742896 1.383444 0.000000 6 C 2.083219 2.754408 3.207672 2.395673 1.385775 7 H 1.073814 2.144064 3.377270 4.057252 3.387335 8 H 2.113532 1.079693 2.115036 3.292530 3.005412 9 H 3.254184 2.981569 3.169070 2.109201 1.079407 10 H 2.400168 3.285559 3.540850 2.691088 2.122153 11 H 2.502184 3.306321 4.048797 3.365216 2.132977 12 H 1.075107 2.113713 2.654983 3.307985 3.185784 13 H 3.365638 2.129877 1.074170 2.544398 3.323054 14 H 2.690316 2.121970 1.074890 2.384446 3.255846 15 H 3.334663 3.227971 2.433121 1.074620 2.116965 16 H 4.041457 3.383228 2.485276 1.073736 2.134446 6 7 8 9 10 6 C 0.000000 7 H 2.496518 0.000000 8 H 3.201932 2.467293 0.000000 9 H 2.114080 3.700918 2.866779 0.000000 10 H 1.074633 2.894335 3.968600 3.055665 0.000000 11 H 1.074126 2.449057 3.507342 2.439128 1.807731 12 H 2.397558 1.807357 3.053866 3.934229 2.212246 13 H 4.066819 4.259430 2.434657 3.502458 4.499973 14 H 3.520968 3.740504 3.055319 3.925506 3.526642 15 H 2.662064 4.315028 3.985607 3.053946 2.509938 16 H 3.369640 4.944683 3.708802 2.447721 3.742427 11 12 13 14 15 11 H 0.000000 12 H 2.989232 0.000000 13 H 4.863678 3.715382 0.000000 14 H 4.467123 2.498346 1.808300 0.000000 15 H 3.724488 3.143160 3.042250 2.223260 0.000000 16 H 4.252445 4.282156 2.472587 2.872524 1.813157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882424 1.294828 -0.243592 2 6 0 1.356720 0.177085 0.424949 3 6 0 1.183303 -1.081793 -0.132947 4 6 0 -0.896911 -1.295308 -0.240267 5 6 0 -1.341413 -0.175353 0.439466 6 6 0 -1.186381 1.080085 -0.126406 7 1 0 0.983714 2.274650 0.183920 8 1 0 1.440237 0.238012 1.499682 9 1 0 -1.387115 -0.235515 1.516226 10 1 0 -1.321950 1.187626 -1.187015 11 1 0 -1.430329 1.955760 0.445809 12 1 0 0.884658 1.274938 -1.318512 13 1 0 1.468169 -1.949863 0.431984 14 1 0 1.284214 -1.188293 -1.197777 15 1 0 -0.933715 -1.288839 -1.314237 16 1 0 -0.974336 -2.265735 0.212708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533638 3.9041480 2.4647483 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6552134616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.000818 -0.003383 -0.017759 Ang= 2.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. 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) = -231.600319355 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719339 0.001361384 0.003077645 2 6 -0.000316791 -0.000051628 -0.005149688 3 6 -0.003341921 -0.001983185 0.005800169 4 6 0.007498122 0.000362355 0.001911714 5 6 -0.003572688 0.000558686 -0.002426630 6 6 0.003107511 -0.000786523 0.001342854 7 1 0.000415601 0.000903174 0.001162396 8 1 -0.005093349 0.000581028 0.000902774 9 1 0.000750185 -0.001237282 -0.004533277 10 1 -0.000107059 0.000045354 0.000040790 11 1 0.001506868 -0.000209434 -0.001578385 12 1 -0.001338011 -0.000344723 0.001303098 13 1 0.000347894 0.000154389 -0.000533971 14 1 -0.000107508 0.000341834 0.000339619 15 1 0.000175763 0.000668372 -0.000364619 16 1 0.000794722 -0.000363800 -0.001294490 ------------------------------------------------------------------- Cartesian Forces: Max 0.007498122 RMS 0.002247639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006118181 RMS 0.001657599 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 12 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19721 -0.00017 0.01260 0.01603 0.02039 Eigenvalues --- 0.02303 0.02521 0.02763 0.03018 0.03276 Eigenvalues --- 0.04493 0.05015 0.05397 0.05714 0.05801 Eigenvalues --- 0.06069 0.06413 0.06793 0.06916 0.07467 Eigenvalues --- 0.08075 0.09300 0.09863 0.11698 0.15115 Eigenvalues --- 0.15667 0.19743 0.30195 0.35155 0.36123 Eigenvalues --- 0.38013 0.38164 0.38242 0.38543 0.38706 Eigenvalues --- 0.38798 0.38935 0.38955 0.40762 0.42321 Eigenvalues --- 0.45972 0.607591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60492 -0.52839 -0.23632 -0.22739 0.20909 R1 D36 D35 D17 D39 1 0.20653 -0.11549 -0.11358 0.11197 -0.10612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06519 0.20653 0.00184 -0.19721 2 R2 -0.57709 -0.52839 0.00199 -0.00017 3 R3 0.00418 -0.00238 -0.00108 0.01260 4 R4 0.00347 -0.00254 -0.00055 0.01603 5 R5 -0.06569 -0.22739 0.00028 0.02039 6 R6 -0.00001 0.00060 0.00001 0.02303 7 R7 0.57913 0.60492 0.00018 0.02521 8 R8 -0.00414 0.00081 0.00012 0.02763 9 R9 -0.00344 0.00289 -0.00013 0.03018 10 R10 -0.06369 -0.23632 0.00055 0.03276 11 R11 -0.00344 0.00317 0.00064 0.04493 12 R12 -0.00414 0.00086 0.00052 0.05015 13 R13 0.06478 0.20909 0.00089 0.05397 14 R14 -0.00001 0.00389 0.00045 0.05714 15 R15 0.00347 -0.00288 -0.00022 0.05801 16 R16 0.00418 -0.00217 -0.00044 0.06069 17 A1 0.10768 0.09158 0.00034 0.06413 18 A2 -0.04693 -0.02987 0.00045 0.06793 19 A3 -0.01975 -0.03280 -0.00113 0.06916 20 A4 0.04489 -0.01372 0.00063 0.07467 21 A5 0.01052 0.04360 0.00156 0.08075 22 A6 -0.01880 -0.00006 -0.00004 0.09300 23 A7 0.00749 0.00672 -0.00052 0.09863 24 A8 -0.01294 -0.01518 0.00015 0.11698 25 A9 0.00606 0.00633 -0.00102 0.15115 26 A10 -0.10815 -0.08411 0.00137 0.15667 27 A11 0.04700 0.04240 -0.00007 0.19743 28 A12 0.02335 0.03627 -0.00125 0.30195 29 A13 -0.04508 -0.02124 0.00342 0.35155 30 A14 -0.01084 -0.02168 -0.00022 0.36123 31 A15 0.02002 -0.00976 -0.00006 0.38013 32 A16 -0.10790 -0.09626 -0.00020 0.38164 33 A17 -0.00989 -0.01703 -0.00013 0.38242 34 A18 -0.04541 -0.00349 0.00003 0.38543 35 A19 0.02146 0.03712 -0.00037 0.38706 36 A20 0.04200 0.03208 -0.00002 0.38798 37 A21 0.01887 -0.01065 0.00008 0.38935 38 A22 -0.00693 0.00171 0.00006 0.38955 39 A23 0.01382 -0.00162 -0.00185 0.40762 40 A24 -0.00674 0.00067 0.00041 0.42321 41 A25 0.10590 0.09238 0.00376 0.45972 42 A26 0.01249 0.02936 0.01384 0.60759 43 A27 0.04462 0.00938 0.000001000.00000 44 A28 -0.02509 -0.03447 0.000001000.00000 45 A29 -0.04178 -0.03654 0.000001000.00000 46 A30 -0.01937 0.00233 0.000001000.00000 47 D1 0.05610 0.04227 0.000001000.00000 48 D2 0.05321 0.04561 0.000001000.00000 49 D3 0.16778 0.07689 0.000001000.00000 50 D4 0.16489 0.08024 0.000001000.00000 51 D5 -0.01234 -0.05140 0.000001000.00000 52 D6 -0.01523 -0.04805 0.000001000.00000 53 D7 -0.00441 -0.00797 0.000001000.00000 54 D8 -0.00383 0.00007 0.000001000.00000 55 D9 0.00660 -0.01023 0.000001000.00000 56 D10 -0.01109 -0.00361 0.000001000.00000 57 D11 -0.01051 0.00443 0.000001000.00000 58 D12 -0.00008 -0.00587 0.000001000.00000 59 D13 -0.00048 -0.01087 0.000001000.00000 60 D14 0.00010 -0.00283 0.000001000.00000 61 D15 0.01053 -0.01312 0.000001000.00000 62 D16 0.05609 0.04701 0.000001000.00000 63 D17 0.16552 0.11197 0.000001000.00000 64 D18 -0.01283 -0.01615 0.000001000.00000 65 D19 0.05403 0.03806 0.000001000.00000 66 D20 0.16345 0.10301 0.000001000.00000 67 D21 -0.01490 -0.02510 0.000001000.00000 68 D22 0.00634 0.00963 0.000001000.00000 69 D23 0.00151 0.02169 0.000001000.00000 70 D24 0.01131 0.00676 0.000001000.00000 71 D25 -0.00727 0.01166 0.000001000.00000 72 D26 -0.01210 0.02372 0.000001000.00000 73 D27 -0.00230 0.00879 0.000001000.00000 74 D28 0.00443 -0.00679 0.000001000.00000 75 D29 -0.00040 0.00527 0.000001000.00000 76 D30 0.00940 -0.00965 0.000001000.00000 77 D31 -0.05553 -0.05756 0.000001000.00000 78 D32 -0.05422 -0.05946 0.000001000.00000 79 D33 0.01371 0.00783 0.000001000.00000 80 D34 0.01501 0.00592 0.000001000.00000 81 D35 -0.16669 -0.11358 0.000001000.00000 82 D36 -0.16538 -0.11549 0.000001000.00000 83 D37 -0.06020 -0.04736 0.000001000.00000 84 D38 0.00995 0.03146 0.000001000.00000 85 D39 -0.16950 -0.10612 0.000001000.00000 86 D40 -0.05619 -0.04603 0.000001000.00000 87 D41 0.01396 0.03279 0.000001000.00000 88 D42 -0.16549 -0.10480 0.000001000.00000 RFO step: Lambda0=1.721019844D-05 Lambda=-2.39207901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11493728 RMS(Int)= 0.01673396 Iteration 2 RMS(Cart)= 0.01659546 RMS(Int)= 0.00172985 Iteration 3 RMS(Cart)= 0.00023078 RMS(Int)= 0.00171511 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00171511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61934 -0.00222 0.00000 -0.01730 -0.01689 2.60245 R2 3.93671 0.00579 0.00000 0.09999 0.10072 4.03744 R3 2.02922 0.00003 0.00000 0.00043 0.00043 2.02965 R4 2.03166 0.00007 0.00000 0.00003 0.00003 2.03168 R5 2.62263 -0.00249 0.00000 -0.01645 -0.01640 2.60623 R6 2.04032 -0.00259 0.00000 -0.00170 -0.00170 2.03863 R7 3.95689 0.00612 0.00000 0.05866 0.05793 4.01482 R8 2.02989 0.00010 0.00000 -0.00375 -0.00375 2.02614 R9 2.03125 -0.00013 0.00000 0.00121 0.00121 2.03246 R10 2.61433 -0.00222 0.00000 -0.00714 -0.00750 2.60683 R11 2.03074 0.00007 0.00000 -0.00329 -0.00329 2.02745 R12 2.02907 0.00012 0.00000 0.00104 0.00104 2.03010 R13 2.61873 0.00016 0.00000 -0.00337 -0.00348 2.61526 R14 2.03978 -0.00252 0.00000 0.00245 0.00245 2.04223 R15 2.03076 0.00003 0.00000 -0.00084 -0.00084 2.02992 R16 2.02980 0.00003 0.00000 -0.00193 -0.00193 2.02787 A1 1.80242 0.00023 0.00000 -0.04200 -0.04626 1.75616 A2 2.10774 -0.00090 0.00000 -0.03203 -0.03029 2.07745 A3 2.05625 -0.00004 0.00000 0.01889 0.01833 2.07457 A4 1.73690 0.00192 0.00000 0.07294 0.07489 1.81178 A5 1.62723 -0.00064 0.00000 -0.01922 -0.01795 1.60928 A6 1.99845 0.00017 0.00000 0.00885 0.00845 2.00690 A7 2.08843 0.00328 0.00000 0.03095 0.02714 2.11556 A8 2.04999 -0.00142 0.00000 -0.00903 -0.00862 2.04137 A9 2.04991 -0.00151 0.00000 0.00395 0.00478 2.05469 A10 1.81032 0.00052 0.00000 -0.02715 -0.03281 1.77750 A11 2.08115 -0.00026 0.00000 0.05458 0.05509 2.13624 A12 2.06732 0.00037 0.00000 -0.06794 -0.06724 2.00008 A13 1.78034 0.00027 0.00000 -0.04999 -0.04577 1.73457 A14 1.60319 -0.00083 0.00000 0.07187 0.07295 1.67614 A15 1.99988 -0.00010 0.00000 0.01542 0.01596 2.01584 A16 1.78387 0.00043 0.00000 0.00491 -0.00190 1.78197 A17 1.65553 -0.00231 0.00000 -0.04084 -0.03921 1.61632 A18 1.71345 0.00291 0.00000 0.01636 0.02014 1.73360 A19 2.06594 -0.00011 0.00000 0.03608 0.03689 2.10283 A20 2.09579 -0.00015 0.00000 -0.02295 -0.02238 2.07341 A21 2.00930 -0.00030 0.00000 -0.00375 -0.00416 2.00514 A22 2.09073 0.00322 0.00000 0.03394 0.03152 2.12225 A23 2.04723 -0.00125 0.00000 -0.00155 -0.00054 2.04669 A24 2.05169 -0.00174 0.00000 -0.02758 -0.02697 2.02472 A25 1.80026 0.00057 0.00000 -0.00030 -0.00529 1.79498 A26 1.63028 -0.00191 0.00000 -0.03589 -0.03443 1.59585 A27 1.74312 0.00273 0.00000 -0.04393 -0.04137 1.70175 A28 2.07095 0.00051 0.00000 0.02926 0.02910 2.10005 A29 2.08935 -0.00133 0.00000 0.00478 0.00431 2.09366 A30 1.99933 0.00010 0.00000 0.00713 0.00491 2.00424 D1 1.19734 -0.00238 0.00000 -0.01733 -0.01913 1.17821 D2 -1.47896 -0.00275 0.00000 -0.07760 -0.07799 -1.55695 D3 3.11303 -0.00023 0.00000 0.02905 0.02769 3.14073 D4 0.43673 -0.00060 0.00000 -0.03122 -0.03116 0.40556 D5 -0.56456 -0.00174 0.00000 0.02340 0.02337 -0.54119 D6 3.04232 -0.00212 0.00000 -0.03688 -0.03549 3.00683 D7 -0.11576 0.00042 0.00000 0.16154 0.16128 0.04552 D8 -2.21855 0.00036 0.00000 0.14194 0.14205 -2.07650 D9 2.04613 0.00027 0.00000 0.14916 0.14852 2.19466 D10 -2.29601 0.00055 0.00000 0.18250 0.18299 -2.11303 D11 1.88438 0.00048 0.00000 0.16290 0.16376 2.04814 D12 -0.13412 0.00040 0.00000 0.17012 0.17023 0.03611 D13 1.97114 0.00024 0.00000 0.16713 0.16731 2.13845 D14 -0.13165 0.00017 0.00000 0.14753 0.14808 0.01644 D15 -2.15015 0.00009 0.00000 0.15475 0.15455 -1.99560 D16 -1.07739 0.00114 0.00000 -0.17522 -0.17376 -1.25115 D17 -3.04027 0.00057 0.00000 -0.12067 -0.11838 3.12454 D18 0.66447 0.00059 0.00000 -0.12915 -0.12900 0.53547 D19 1.59894 0.00154 0.00000 -0.11834 -0.11790 1.48104 D20 -0.36394 0.00097 0.00000 -0.06378 -0.06252 -0.42646 D21 -2.94239 0.00099 0.00000 -0.07227 -0.07314 -3.01553 D22 -0.12689 0.00096 0.00000 0.20407 0.20281 0.07592 D23 1.97477 0.00024 0.00000 0.23069 0.22950 2.20428 D24 -2.27902 -0.00005 0.00000 0.22131 0.22026 -2.05876 D25 2.04558 0.00100 0.00000 0.23120 0.23161 2.27719 D26 -2.13595 0.00029 0.00000 0.25782 0.25830 -1.87764 D27 -0.10656 -0.00001 0.00000 0.24844 0.24906 0.14250 D28 -2.21960 0.00072 0.00000 0.25828 0.25817 -1.96143 D29 -0.11794 0.00001 0.00000 0.28491 0.28486 0.16692 D30 1.91145 -0.00028 0.00000 0.27552 0.27562 2.18707 D31 1.22481 -0.00372 0.00000 -0.09968 -0.10230 1.12250 D32 -1.45498 -0.00377 0.00000 -0.10329 -0.10442 -1.55940 D33 -0.56294 -0.00119 0.00000 -0.06647 -0.06655 -0.62949 D34 3.04046 -0.00124 0.00000 -0.07007 -0.06866 2.97180 D35 3.09341 0.00007 0.00000 -0.08563 -0.08807 3.00534 D36 0.41362 0.00003 0.00000 -0.08923 -0.09018 0.32344 D37 -1.10936 0.00250 0.00000 -0.08292 -0.08099 -1.19035 D38 0.65996 0.00075 0.00000 -0.11568 -0.11565 0.54431 D39 -3.02285 -0.00067 0.00000 -0.03054 -0.02835 -3.05120 D40 1.56928 0.00268 0.00000 -0.07252 -0.07231 1.49697 D41 -2.94459 0.00093 0.00000 -0.10528 -0.10697 -3.05156 D42 -0.34421 -0.00049 0.00000 -0.02015 -0.01967 -0.36388 Item Value Threshold Converged? Maximum Force 0.006118 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.371258 0.001800 NO RMS Displacement 0.124665 0.001200 NO Predicted change in Energy=-2.448251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865886 -2.245674 1.418517 2 6 0 -0.510982 -0.954296 1.739371 3 6 0 -0.665492 0.075129 0.834669 4 6 0 0.865573 -0.350225 -0.575518 5 6 0 1.365639 -1.547493 -0.107087 6 6 0 0.591882 -2.694534 -0.077528 7 1 0 -0.729785 -3.020545 2.149693 8 1 0 0.219372 -0.828161 2.523253 9 1 0 2.170623 -1.500217 0.612417 10 1 0 -0.173529 -2.851566 -0.814664 11 1 0 0.978878 -3.590643 0.368314 12 1 0 -1.678852 -2.405492 0.733369 13 1 0 -0.409895 1.089564 1.069566 14 1 0 -1.486521 -0.049095 0.151118 15 1 0 0.179069 -0.332380 -1.399813 16 1 0 1.458705 0.538236 -0.461858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377157 0.000000 3 C 2.401492 1.379157 0.000000 4 C 3.250669 2.760166 2.124550 0.000000 5 C 2.791885 2.698702 2.765013 1.379473 0.000000 6 C 2.136519 2.746973 3.175551 2.412196 1.383935 7 H 1.074042 2.117929 3.364018 4.135523 3.413757 8 H 2.099421 1.078794 2.109557 3.201309 2.958048 9 H 3.228914 2.959570 3.251870 2.106378 1.080704 10 H 2.415277 3.199469 3.395272 2.719124 2.137828 11 H 2.512971 3.324125 4.044666 3.376976 2.133085 12 H 1.075121 2.117057 2.681537 3.522982 3.272835 13 H 3.384302 2.153188 1.072187 2.531029 3.389853 14 H 2.610833 2.072104 1.075529 2.480126 3.232133 15 H 3.563090 3.273748 2.423274 1.072878 2.134382 16 H 4.085301 3.309491 2.531336 1.074285 2.117732 6 7 8 9 10 6 C 0.000000 7 H 2.610287 0.000000 8 H 3.222758 2.418056 0.000000 9 H 2.096387 3.617593 2.812531 0.000000 10 H 1.074189 3.020825 3.923038 3.059044 0.000000 11 H 1.073104 2.533349 3.584957 2.418620 1.809340 12 H 2.428442 1.812455 3.048756 3.956338 2.204855 13 H 4.079066 4.261689 2.487338 3.684430 4.374780 14 H 3.372001 3.660118 3.023911 3.961471 3.241995 15 H 2.738362 4.544363 3.954474 3.062548 2.610177 16 H 3.368961 4.926927 3.509113 2.411677 3.778812 11 12 13 14 15 11 H 0.000000 12 H 2.932811 0.000000 13 H 4.932016 3.733456 0.000000 14 H 4.320640 2.434874 1.816374 0.000000 15 H 3.792393 3.507154 2.909749 2.293432 0.000000 16 H 4.238757 4.465240 2.478082 3.065136 1.809751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306762 0.967785 -0.151944 2 6 0 1.302344 -0.274952 0.441473 3 6 0 0.787670 -1.376215 -0.209993 4 6 0 -1.298354 -0.976473 -0.160817 5 6 0 -1.339006 0.277684 0.412231 6 6 0 -0.788496 1.380555 -0.216967 7 1 0 1.715651 1.801561 0.387681 8 1 0 1.342053 -0.302511 1.519184 9 1 0 -1.398782 0.327815 1.490115 10 1 0 -0.770840 1.440509 -1.289336 11 1 0 -0.760581 2.327077 0.287877 12 1 0 1.394755 1.031868 -1.221540 13 1 0 0.788478 -2.354972 0.227748 14 1 0 0.883036 -1.347886 -1.280911 15 1 0 -1.395446 -1.092963 -1.222923 16 1 0 -1.623840 -1.820798 0.418202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389196 3.8551319 2.4344500 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0824247559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986805 -0.000520 0.007111 0.161757 Ang= -18.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599442784 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002014139 0.003327259 0.001950390 2 6 0.000169311 0.003680450 0.007946507 3 6 -0.004183512 -0.004286813 -0.002670351 4 6 -0.001247069 0.005402733 0.004352344 5 6 -0.002520899 -0.010387586 0.000499880 6 6 0.003638919 -0.000108237 0.002653614 7 1 0.002945286 -0.002018977 -0.002743296 8 1 -0.004446194 0.001097549 0.002045639 9 1 0.000877726 0.000061048 -0.005658414 10 1 0.002305749 0.000875617 -0.002241938 11 1 0.001822474 -0.000629561 -0.001872476 12 1 -0.000402188 -0.000089960 0.001196673 13 1 0.001374321 -0.000700827 0.002213208 14 1 0.001548286 0.005432886 -0.004350382 15 1 -0.000227184 -0.001597433 -0.000919389 16 1 0.000359114 -0.000058148 -0.002402009 ------------------------------------------------------------------- Cartesian Forces: Max 0.010387586 RMS 0.003191073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006127955 RMS 0.002256578 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19729 0.00236 0.01294 0.01688 0.02040 Eigenvalues --- 0.02300 0.02546 0.02775 0.03027 0.03301 Eigenvalues --- 0.04491 0.05063 0.05494 0.05730 0.05927 Eigenvalues --- 0.06077 0.06427 0.06929 0.06972 0.07471 Eigenvalues --- 0.08088 0.09296 0.09937 0.11929 0.15154 Eigenvalues --- 0.15716 0.20164 0.30338 0.35188 0.36126 Eigenvalues --- 0.38014 0.38168 0.38244 0.38547 0.38708 Eigenvalues --- 0.38799 0.38936 0.38957 0.40826 0.42366 Eigenvalues --- 0.46071 0.608791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60309 -0.52856 -0.23612 -0.22716 0.21224 R1 D17 D36 D35 D39 1 0.20373 0.11737 -0.11336 -0.11035 -0.10724 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06345 0.20373 -0.00391 -0.19729 2 R2 -0.57871 -0.52856 -0.00040 0.00236 3 R3 0.00415 -0.00238 0.00098 0.01294 4 R4 0.00345 -0.00255 0.00301 0.01688 5 R5 -0.06482 -0.22716 -0.00033 0.02040 6 R6 0.00000 0.00051 -0.00055 0.02300 7 R7 0.57753 0.60309 0.00218 0.02546 8 R8 -0.00417 0.00089 -0.00051 0.02775 9 R9 -0.00346 0.00290 0.00038 0.03027 10 R10 -0.06504 -0.23612 -0.00186 0.03301 11 R11 -0.00347 0.00329 0.00026 0.04491 12 R12 -0.00417 0.00084 -0.00456 0.05063 13 R13 0.06635 0.21224 -0.00344 0.05494 14 R14 0.00001 0.00377 -0.00120 0.05730 15 R15 0.00344 -0.00285 0.00557 0.05927 16 R16 0.00414 -0.00214 -0.00087 0.06077 17 A1 0.10510 0.08809 0.00061 0.06427 18 A2 -0.04502 -0.02748 -0.00469 0.06929 19 A3 -0.02097 -0.03324 0.00342 0.06972 20 A4 0.04644 -0.01451 0.00152 0.07471 21 A5 0.01190 0.04575 0.00163 0.08088 22 A6 -0.02024 -0.00220 -0.00162 0.09296 23 A7 -0.00434 -0.00473 0.00125 0.09937 24 A8 -0.00872 -0.01105 -0.00125 0.11929 25 A9 0.01263 0.01277 -0.00489 0.15154 26 A10 -0.10899 -0.08706 -0.00285 0.15716 27 A11 0.04471 0.03940 -0.00897 0.20164 28 A12 0.02404 0.03929 0.00371 0.30338 29 A13 -0.04181 -0.01513 0.00343 0.35188 30 A14 -0.01445 -0.02640 -0.00037 0.36126 31 A15 0.02117 -0.01001 0.00017 0.38014 32 A16 -0.10734 -0.09721 0.00146 0.38168 33 A17 -0.00741 -0.01212 0.00010 0.38244 34 A18 -0.04759 -0.00562 0.00043 0.38547 35 A19 0.02037 0.03471 0.00125 0.38708 36 A20 0.04064 0.03223 -0.00011 0.38799 37 A21 0.01709 -0.01156 -0.00036 0.38936 38 A22 0.00428 0.01224 0.00102 0.38957 39 A23 0.00738 -0.00766 0.00569 0.40826 40 A24 -0.01148 -0.00292 0.00073 0.42366 41 A25 0.11059 0.10007 0.00549 0.46071 42 A26 0.00557 0.02334 0.00983 0.60879 43 A27 0.04480 0.00933 0.000001000.00000 44 A28 -0.01675 -0.02815 0.000001000.00000 45 A29 -0.04011 -0.03681 0.000001000.00000 46 A30 -0.01460 0.00651 0.000001000.00000 47 D1 0.05737 0.04507 0.000001000.00000 48 D2 0.05564 0.05031 0.000001000.00000 49 D3 0.16594 0.07518 0.000001000.00000 50 D4 0.16421 0.08042 0.000001000.00000 51 D5 -0.01242 -0.05116 0.000001000.00000 52 D6 -0.01415 -0.04592 0.000001000.00000 53 D7 0.00483 -0.00263 0.000001000.00000 54 D8 0.00191 0.00305 0.000001000.00000 55 D9 0.01179 -0.00805 0.000001000.00000 56 D10 -0.00785 -0.00376 0.000001000.00000 57 D11 -0.01077 0.00193 0.000001000.00000 58 D12 -0.00088 -0.00918 0.000001000.00000 59 D13 0.00209 -0.01250 0.000001000.00000 60 D14 -0.00082 -0.00681 0.000001000.00000 61 D15 0.00906 -0.01792 0.000001000.00000 62 D16 0.05529 0.05081 0.000001000.00000 63 D17 0.16959 0.11737 0.000001000.00000 64 D18 -0.00975 -0.01182 0.000001000.00000 65 D19 0.05223 0.04017 0.000001000.00000 66 D20 0.16652 0.10673 0.000001000.00000 67 D21 -0.01282 -0.02245 0.000001000.00000 68 D22 -0.00148 0.00087 0.000001000.00000 69 D23 -0.00249 0.01534 0.000001000.00000 70 D24 0.00727 0.00032 0.000001000.00000 71 D25 -0.00795 0.00663 0.000001000.00000 72 D26 -0.00897 0.02110 0.000001000.00000 73 D27 0.00080 0.00608 0.000001000.00000 74 D28 0.00195 -0.01312 0.000001000.00000 75 D29 0.00093 0.00135 0.000001000.00000 76 D30 0.01070 -0.01367 0.000001000.00000 77 D31 -0.05686 -0.05364 0.000001000.00000 78 D32 -0.05435 -0.05666 0.000001000.00000 79 D33 0.01388 0.01165 0.000001000.00000 80 D34 0.01639 0.00863 0.000001000.00000 81 D35 -0.16750 -0.11035 0.000001000.00000 82 D36 -0.16500 -0.11336 0.000001000.00000 83 D37 -0.05526 -0.04390 0.000001000.00000 84 D38 0.01568 0.03808 0.000001000.00000 85 D39 -0.16774 -0.10724 0.000001000.00000 86 D40 -0.05314 -0.04215 0.000001000.00000 87 D41 0.01780 0.03982 0.000001000.00000 88 D42 -0.16562 -0.10549 0.000001000.00000 RFO step: Lambda0=7.751462956D-05 Lambda=-3.50800296D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03316135 RMS(Int)= 0.00104080 Iteration 2 RMS(Cart)= 0.00096008 RMS(Int)= 0.00047697 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00047697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60245 0.00256 0.00000 0.01813 0.01852 2.62097 R2 4.03744 0.00613 0.00000 -0.05863 -0.05850 3.97894 R3 2.02965 -0.00004 0.00000 -0.00052 -0.00052 2.02913 R4 2.03168 -0.00045 0.00000 -0.00230 -0.00230 2.02939 R5 2.60623 0.00325 0.00000 0.00859 0.00900 2.61523 R6 2.03863 -0.00140 0.00000 0.00124 0.00124 2.03986 R7 4.01482 0.00251 0.00000 -0.03615 -0.03628 3.97853 R8 2.02614 0.00015 0.00000 0.00275 0.00275 2.02889 R9 2.03246 0.00096 0.00000 -0.00055 -0.00055 2.03190 R10 2.60683 0.00483 0.00000 0.01597 0.01549 2.62232 R11 2.02745 0.00083 0.00000 0.00304 0.00304 2.03049 R12 2.03010 -0.00010 0.00000 0.00009 0.00009 2.03019 R13 2.61526 -0.00585 0.00000 -0.00571 -0.00602 2.60924 R14 2.04223 -0.00311 0.00000 -0.00333 -0.00333 2.03891 R15 2.02992 -0.00023 0.00000 0.00124 0.00124 2.03116 R16 2.02787 0.00041 0.00000 0.00130 0.00130 2.02917 A1 1.75616 0.00432 0.00000 0.05484 0.05554 1.81170 A2 2.07745 0.00086 0.00000 0.01611 0.01710 2.09454 A3 2.07457 -0.00067 0.00000 -0.00743 -0.00778 2.06679 A4 1.81178 -0.00309 0.00000 -0.05370 -0.05471 1.75707 A5 1.60928 -0.00219 0.00000 -0.01243 -0.01238 1.59690 A6 2.00690 0.00014 0.00000 -0.00491 -0.00568 2.00122 A7 2.11556 -0.00294 0.00000 -0.03895 -0.03938 2.07619 A8 2.04137 0.00152 0.00000 0.02329 0.02304 2.06441 A9 2.05469 0.00086 0.00000 0.00337 0.00355 2.05824 A10 1.77750 0.00012 0.00000 0.01915 0.02028 1.79778 A11 2.13624 -0.00332 0.00000 -0.02663 -0.02669 2.10954 A12 2.00008 0.00526 0.00000 0.05476 0.05468 2.05476 A13 1.73457 0.00280 0.00000 0.01158 0.01142 1.74599 A14 1.67614 -0.00483 0.00000 -0.05708 -0.05746 1.61868 A15 2.01584 -0.00103 0.00000 -0.01569 -0.01580 2.00004 A16 1.78197 0.00344 0.00000 0.01473 0.01440 1.79638 A17 1.61632 -0.00192 0.00000 0.00159 0.00156 1.61788 A18 1.73360 0.00093 0.00000 0.01562 0.01603 1.74963 A19 2.10283 -0.00131 0.00000 -0.00875 -0.00861 2.09422 A20 2.07341 -0.00018 0.00000 -0.00759 -0.00807 2.06534 A21 2.00514 0.00025 0.00000 0.00122 0.00103 2.00617 A22 2.12225 0.00047 0.00000 -0.01152 -0.01103 2.11123 A23 2.04669 -0.00167 0.00000 -0.01049 -0.01067 2.03601 A24 2.02472 0.00146 0.00000 0.02236 0.02202 2.04674 A25 1.79498 -0.00111 0.00000 -0.01103 -0.01110 1.78387 A26 1.59585 0.00031 0.00000 0.05928 0.05955 1.65540 A27 1.70175 0.00387 0.00000 0.03261 0.03267 1.73442 A28 2.10005 -0.00153 0.00000 -0.03952 -0.03976 2.06029 A29 2.09366 -0.00018 0.00000 0.00352 0.00268 2.09634 A30 2.00424 0.00044 0.00000 0.00181 -0.00056 2.00368 D1 1.17821 -0.00281 0.00000 -0.03627 -0.03592 1.14229 D2 -1.55695 -0.00155 0.00000 -0.00446 -0.00425 -1.56120 D3 3.14073 -0.00328 0.00000 -0.05778 -0.05710 3.08363 D4 0.40556 -0.00202 0.00000 -0.02597 -0.02542 0.38014 D5 -0.54119 -0.00258 0.00000 -0.05177 -0.05155 -0.59274 D6 3.00683 -0.00132 0.00000 -0.01996 -0.01988 2.98696 D7 0.04552 -0.00009 0.00000 -0.01212 -0.01181 0.03371 D8 -2.07650 0.00160 0.00000 0.01406 0.01450 -2.06200 D9 2.19466 0.00076 0.00000 -0.00004 -0.00063 2.19402 D10 -2.11303 -0.00165 0.00000 -0.03201 -0.03102 -2.14404 D11 2.04814 0.00003 0.00000 -0.00583 -0.00471 2.04344 D12 0.03611 -0.00080 0.00000 -0.01993 -0.01984 0.01627 D13 2.13845 -0.00065 0.00000 -0.01438 -0.01423 2.12422 D14 0.01644 0.00104 0.00000 0.01180 0.01208 0.02852 D15 -1.99560 0.00020 0.00000 -0.00230 -0.00305 -1.99865 D16 -1.25115 0.00431 0.00000 0.06356 0.06324 -1.18791 D17 3.12454 0.00215 0.00000 0.04646 0.04614 -3.11251 D18 0.53547 0.00051 0.00000 0.02537 0.02526 0.56073 D19 1.48104 0.00318 0.00000 0.03586 0.03608 1.51712 D20 -0.42646 0.00102 0.00000 0.01876 0.01898 -0.40748 D21 -3.01553 -0.00062 0.00000 -0.00233 -0.00190 -3.01743 D22 0.07592 0.00267 0.00000 -0.00489 -0.00548 0.07044 D23 2.20428 0.00141 0.00000 -0.01078 -0.01124 2.19304 D24 -2.05876 0.00140 0.00000 -0.00718 -0.00769 -2.06645 D25 2.27719 0.00019 0.00000 -0.02246 -0.02256 2.25462 D26 -1.87764 -0.00107 0.00000 -0.02835 -0.02832 -1.90596 D27 0.14250 -0.00108 0.00000 -0.02475 -0.02477 0.11773 D28 -1.96143 -0.00146 0.00000 -0.05002 -0.05004 -2.01147 D29 0.16692 -0.00272 0.00000 -0.05590 -0.05580 0.11112 D30 2.18707 -0.00273 0.00000 -0.05230 -0.05225 2.13482 D31 1.12250 -0.00143 0.00000 0.00811 0.00769 1.13019 D32 -1.55940 -0.00242 0.00000 0.00146 0.00120 -1.55820 D33 -0.62949 -0.00089 0.00000 -0.00035 -0.00045 -0.62993 D34 2.97180 -0.00188 0.00000 -0.00701 -0.00693 2.96486 D35 3.00534 0.00185 0.00000 0.03348 0.03311 3.03845 D36 0.32344 0.00086 0.00000 0.02682 0.02662 0.35006 D37 -1.19035 0.00313 0.00000 0.01448 0.01463 -1.17571 D38 0.54431 0.00230 0.00000 0.06594 0.06564 0.60995 D39 -3.05120 -0.00079 0.00000 -0.01952 -0.01908 -3.07027 D40 1.49697 0.00334 0.00000 0.01308 0.01303 1.51001 D41 -3.05156 0.00251 0.00000 0.06454 0.06405 -2.98751 D42 -0.36388 -0.00058 0.00000 -0.02092 -0.02067 -0.38455 Item Value Threshold Converged? Maximum Force 0.006128 0.000450 NO RMS Force 0.002257 0.000300 NO Maximum Displacement 0.106065 0.001800 NO RMS Displacement 0.033311 0.001200 NO Predicted change in Energy=-1.836948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846958 -2.232663 1.409850 2 6 0 -0.524926 -0.934574 1.777144 3 6 0 -0.663644 0.079341 0.845498 4 6 0 0.835095 -0.364808 -0.564823 5 6 0 1.354843 -1.563879 -0.098212 6 6 0 0.581598 -2.707241 -0.062360 7 1 0 -0.695316 -3.039799 2.101597 8 1 0 0.182833 -0.790677 2.579380 9 1 0 2.171099 -1.496900 0.604183 10 1 0 -0.140098 -2.854012 -0.845243 11 1 0 0.976185 -3.611345 0.361812 12 1 0 -1.652939 -2.382496 0.716153 13 1 0 -0.398086 1.090836 1.088520 14 1 0 -1.449077 -0.014460 0.117193 15 1 0 0.137475 -0.363657 -1.382044 16 1 0 1.440713 0.518943 -0.484830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386955 0.000000 3 C 2.386935 1.383919 0.000000 4 C 3.196485 2.767508 2.105348 0.000000 5 C 2.751263 2.728831 2.768583 1.387673 0.000000 6 C 2.105564 2.783976 3.184317 2.409092 1.380750 7 H 1.073768 2.136884 3.362711 4.075234 3.349724 8 H 2.123109 1.079450 2.116554 3.239262 3.023400 9 H 3.209223 2.993427 3.252466 2.105496 1.078944 10 H 2.443598 3.272499 3.425970 2.688080 2.111244 11 H 2.514557 3.379586 4.067450 3.379136 2.132397 12 H 1.073904 2.120045 2.656327 3.449967 3.221812 13 H 3.369034 2.143030 1.073640 2.524515 3.395380 14 H 2.637031 2.110948 1.075235 2.409425 3.210773 15 H 3.500994 3.277986 2.408315 1.074488 2.137929 16 H 4.049023 3.330612 2.528110 1.074331 2.120140 6 7 8 9 10 6 C 0.000000 7 H 2.534525 0.000000 8 H 3.288012 2.461295 0.000000 9 H 2.106115 3.583172 2.890217 0.000000 10 H 1.074846 3.004438 4.011194 3.047003 0.000000 11 H 1.073789 2.479401 3.674668 2.440787 1.810145 12 H 2.388451 1.807911 3.061953 3.926841 2.224629 13 H 4.087750 4.263428 2.469863 3.678543 4.400889 14 H 3.377418 3.695767 3.054178 3.942139 3.271508 15 H 2.726022 4.471133 3.984630 3.060223 2.562630 16 H 3.365237 4.890487 3.561846 2.404794 3.742417 11 12 13 14 15 11 H 0.000000 12 H 2.923683 0.000000 13 H 4.952497 3.711785 0.000000 14 H 4.345033 2.451103 1.808241 0.000000 15 H 3.780468 3.418146 2.916515 2.210610 0.000000 16 H 4.241681 4.408105 2.486700 2.999639 1.811740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031664 1.213946 -0.166098 2 6 0 1.368867 0.011294 0.436866 3 6 0 1.069133 -1.172197 -0.214855 4 6 0 -1.034789 -1.224746 -0.157901 5 6 0 -1.359870 -0.009578 0.428038 6 6 0 -1.073321 1.183577 -0.205002 7 1 0 1.207723 2.140227 0.347697 8 1 0 1.462547 -0.013264 1.511962 9 1 0 -1.427597 0.005876 1.504743 10 1 0 -1.144840 1.216851 -1.276950 11 1 0 -1.270865 2.116406 0.288791 12 1 0 1.078544 1.279593 -1.236969 13 1 0 1.292287 -2.120888 0.235578 14 1 0 1.091500 -1.170906 -1.289857 15 1 0 -1.111227 -1.344988 -1.222900 16 1 0 -1.188173 -2.122690 0.411621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5490351 3.8652167 2.4446488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1842479139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993822 0.000473 -0.006283 -0.110809 Ang= 12.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724561. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601003070 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001076376 0.001582420 0.004185959 2 6 -0.002723948 -0.002456813 -0.005526275 3 6 0.000327212 0.000863493 0.002417035 4 6 0.005936532 -0.001598448 0.002944399 5 6 -0.002941608 0.004252864 -0.001898707 6 6 0.003429477 -0.001033552 -0.000520798 7 1 0.000360286 0.000015640 0.000245803 8 1 -0.005089000 -0.000027944 0.000580113 9 1 0.000898533 -0.001254042 -0.003769527 10 1 -0.001330321 -0.000713970 0.001072799 11 1 0.000921359 0.000029877 -0.000669459 12 1 -0.001507730 0.000218969 0.001186001 13 1 0.000783907 -0.000317894 0.001003232 14 1 -0.000457775 0.001223586 0.000813865 15 1 0.000842625 -0.001374682 -0.000267056 16 1 -0.000525924 0.000590496 -0.001797383 ------------------------------------------------------------------- Cartesian Forces: Max 0.005936532 RMS 0.002159654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004352126 RMS 0.001495287 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19795 -0.00234 0.01264 0.01702 0.02035 Eigenvalues --- 0.02357 0.02521 0.02772 0.03123 0.03343 Eigenvalues --- 0.04501 0.05217 0.05622 0.05740 0.05907 Eigenvalues --- 0.06134 0.06420 0.06810 0.07288 0.07716 Eigenvalues --- 0.08104 0.09258 0.09889 0.11831 0.15370 Eigenvalues --- 0.15647 0.20249 0.30317 0.35126 0.36132 Eigenvalues --- 0.38013 0.38176 0.38244 0.38545 0.38717 Eigenvalues --- 0.38799 0.38937 0.38959 0.41037 0.42382 Eigenvalues --- 0.45960 0.611381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60051 -0.53227 -0.23706 -0.22570 0.21141 R1 D17 D36 D35 D20 1 0.20452 0.11869 -0.11075 -0.10804 0.10690 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06484 0.20452 0.00116 -0.19795 2 R2 -0.57811 -0.53227 -0.00212 -0.00234 3 R3 0.00416 -0.00233 0.00031 0.01264 4 R4 0.00346 -0.00244 0.00044 0.01702 5 R5 -0.06434 -0.22570 -0.00020 0.02035 6 R6 0.00000 -0.00015 -0.00082 0.02357 7 R7 0.57830 0.60051 0.00023 0.02521 8 R8 -0.00416 0.00110 -0.00004 0.02772 9 R9 -0.00345 0.00266 -0.00129 0.03123 10 R10 -0.06526 -0.23706 -0.00065 0.03343 11 R11 -0.00345 0.00325 -0.00038 0.04501 12 R12 -0.00416 0.00088 -0.00054 0.05217 13 R13 0.06483 0.21141 -0.00065 0.05622 14 R14 0.00000 0.00340 -0.00044 0.05740 15 R15 0.00346 -0.00264 -0.00031 0.05907 16 R16 0.00416 -0.00206 -0.00069 0.06134 17 A1 0.10707 0.09198 0.00030 0.06420 18 A2 -0.04527 -0.02526 -0.00070 0.06810 19 A3 -0.02148 -0.03514 -0.00091 0.07288 20 A4 0.04407 -0.01825 -0.00185 0.07716 21 A5 0.01172 0.04552 -0.00039 0.08104 22 A6 -0.01849 -0.00149 -0.00018 0.09258 23 A7 -0.00227 -0.00369 -0.00067 0.09889 24 A8 -0.00898 -0.01091 0.00068 0.11831 25 A9 0.01124 0.01089 0.00181 0.15370 26 A10 -0.10733 -0.08170 0.00126 0.15647 27 A11 0.04520 0.03793 0.00122 0.20249 28 A12 0.02071 0.03893 -0.00137 0.30317 29 A13 -0.04383 -0.01688 0.00262 0.35126 30 A14 -0.01148 -0.02760 0.00071 0.36132 31 A15 0.01872 -0.01244 0.00003 0.38013 32 A16 -0.10796 -0.09582 -0.00051 0.38176 33 A17 -0.00897 -0.01361 -0.00005 0.38244 34 A18 -0.04678 -0.00374 0.00001 0.38545 35 A19 0.02234 0.03515 -0.00057 0.38717 36 A20 0.04318 0.03345 0.00000 0.38799 37 A21 0.01866 -0.01040 0.00034 0.38937 38 A22 0.00229 0.01051 -0.00027 0.38959 39 A23 0.00878 -0.00698 -0.00286 0.41037 40 A24 -0.01099 -0.00209 -0.00155 0.42382 41 A25 0.10821 0.09720 0.00377 0.45960 42 A26 0.01013 0.02969 0.01179 0.61138 43 A27 0.04553 0.01276 0.000001000.00000 44 A28 -0.02275 -0.03499 0.000001000.00000 45 A29 -0.04384 -0.03986 0.000001000.00000 46 A30 -0.01981 0.00199 0.000001000.00000 47 D1 0.05784 0.04096 0.000001000.00000 48 D2 0.05505 0.04734 0.000001000.00000 49 D3 0.16757 0.07153 0.000001000.00000 50 D4 0.16477 0.07790 0.000001000.00000 51 D5 -0.01188 -0.05533 0.000001000.00000 52 D6 -0.01468 -0.04896 0.000001000.00000 53 D7 0.00358 -0.00495 0.000001000.00000 54 D8 0.00020 0.00111 0.000001000.00000 55 D9 0.01030 -0.00987 0.000001000.00000 56 D10 -0.00820 -0.00599 0.000001000.00000 57 D11 -0.01157 0.00007 0.000001000.00000 58 D12 -0.00147 -0.01091 0.000001000.00000 59 D13 0.00293 -0.01237 0.000001000.00000 60 D14 -0.00044 -0.00631 0.000001000.00000 61 D15 0.00965 -0.01729 0.000001000.00000 62 D16 0.05609 0.05619 0.000001000.00000 63 D17 0.16754 0.11869 0.000001000.00000 64 D18 -0.01238 -0.01050 0.000001000.00000 65 D19 0.05384 0.04441 0.000001000.00000 66 D20 0.16529 0.10690 0.000001000.00000 67 D21 -0.01464 -0.02229 0.000001000.00000 68 D22 -0.00100 -0.00068 0.000001000.00000 69 D23 -0.00156 0.01313 0.000001000.00000 70 D24 0.00901 -0.00111 0.000001000.00000 71 D25 -0.01008 0.00298 0.000001000.00000 72 D26 -0.01064 0.01679 0.000001000.00000 73 D27 -0.00007 0.00255 0.000001000.00000 74 D28 0.00055 -0.01815 0.000001000.00000 75 D29 -0.00001 -0.00433 0.000001000.00000 76 D30 0.01056 -0.01858 0.000001000.00000 77 D31 -0.05814 -0.05548 0.000001000.00000 78 D32 -0.05555 -0.05819 0.000001000.00000 79 D33 0.01316 0.00934 0.000001000.00000 80 D34 0.01576 0.00663 0.000001000.00000 81 D35 -0.16673 -0.10804 0.000001000.00000 82 D36 -0.16413 -0.11075 0.000001000.00000 83 D37 -0.05585 -0.04123 0.000001000.00000 84 D38 0.01256 0.03964 0.000001000.00000 85 D39 -0.16742 -0.10660 0.000001000.00000 86 D40 -0.05353 -0.03970 0.000001000.00000 87 D41 0.01489 0.04117 0.000001000.00000 88 D42 -0.16509 -0.10506 0.000001000.00000 RFO step: Lambda0=6.797175194D-06 Lambda=-3.74689373D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10259877 RMS(Int)= 0.01169311 Iteration 2 RMS(Cart)= 0.01148171 RMS(Int)= 0.00165879 Iteration 3 RMS(Cart)= 0.00012119 RMS(Int)= 0.00165446 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00165446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62097 -0.00272 0.00000 -0.02071 -0.02111 2.59985 R2 3.97894 0.00429 0.00000 -0.04482 -0.04429 3.93465 R3 2.02913 0.00020 0.00000 0.00081 0.00081 2.02994 R4 2.02939 0.00033 0.00000 0.00470 0.00470 2.03409 R5 2.61523 -0.00092 0.00000 0.01369 0.01356 2.62879 R6 2.03986 -0.00291 0.00000 -0.00312 -0.00312 2.03674 R7 3.97853 0.00435 0.00000 -0.05517 -0.05563 3.92291 R8 2.02889 0.00012 0.00000 0.00189 0.00189 2.03078 R9 2.03190 -0.00032 0.00000 -0.00093 -0.00093 2.03097 R10 2.62232 -0.00352 0.00000 -0.02049 -0.02066 2.60166 R11 2.03049 -0.00035 0.00000 -0.00048 -0.00048 2.03001 R12 2.03019 0.00006 0.00000 -0.00077 -0.00077 2.02942 R13 2.60924 0.00122 0.00000 0.02420 0.02481 2.63405 R14 2.03891 -0.00185 0.00000 -0.00143 -0.00143 2.03747 R15 2.03116 0.00021 0.00000 0.00065 0.00065 2.03182 R16 2.02917 0.00005 0.00000 0.00106 0.00106 2.03023 A1 1.81170 -0.00054 0.00000 -0.01948 -0.02396 1.78774 A2 2.09454 -0.00021 0.00000 0.02047 0.02092 2.11546 A3 2.06679 -0.00022 0.00000 -0.01003 -0.00970 2.05708 A4 1.75707 0.00163 0.00000 -0.02879 -0.02603 1.73104 A5 1.59690 -0.00020 0.00000 0.04706 0.04793 1.64483 A6 2.00122 -0.00001 0.00000 -0.00943 -0.00942 1.99180 A7 2.07619 0.00408 0.00000 0.03951 0.03627 2.11246 A8 2.06441 -0.00218 0.00000 -0.02549 -0.02426 2.04015 A9 2.05824 -0.00166 0.00000 -0.00921 -0.00794 2.05029 A10 1.79778 0.00025 0.00000 0.03212 0.02545 1.82323 A11 2.10954 -0.00006 0.00000 -0.03297 -0.03344 2.07611 A12 2.05476 -0.00043 0.00000 0.00191 0.00221 2.05696 A13 1.74599 0.00078 0.00000 0.04086 0.04466 1.79065 A14 1.61868 -0.00027 0.00000 -0.00203 -0.00039 1.61829 A15 2.00004 0.00009 0.00000 -0.00513 -0.00644 1.99360 A16 1.79638 0.00026 0.00000 0.00224 -0.00411 1.79226 A17 1.61788 -0.00115 0.00000 0.05284 0.05537 1.67325 A18 1.74963 0.00195 0.00000 -0.03474 -0.03176 1.71786 A19 2.09422 -0.00050 0.00000 -0.04967 -0.04959 2.04463 A20 2.06534 0.00013 0.00000 0.04151 0.04279 2.10812 A21 2.00617 -0.00019 0.00000 -0.00369 -0.00379 2.00238 A22 2.11123 0.00290 0.00000 -0.01855 -0.02129 2.08994 A23 2.03601 -0.00073 0.00000 0.02464 0.02543 2.06145 A24 2.04674 -0.00190 0.00000 -0.00424 -0.00292 2.04381 A25 1.78387 0.00080 0.00000 0.04422 0.04059 1.82447 A26 1.65540 -0.00263 0.00000 -0.05819 -0.05818 1.59722 A27 1.73442 0.00173 0.00000 0.00934 0.01183 1.74625 A28 2.06029 0.00109 0.00000 0.02760 0.02877 2.08906 A29 2.09634 -0.00098 0.00000 -0.01658 -0.01670 2.07964 A30 2.00368 -0.00009 0.00000 -0.01034 -0.01071 1.99296 D1 1.14229 -0.00237 0.00000 0.03035 0.02833 1.17062 D2 -1.56120 -0.00254 0.00000 0.02098 0.02054 -1.54066 D3 3.08363 -0.00082 0.00000 -0.00969 -0.01167 3.07196 D4 0.38014 -0.00099 0.00000 -0.01906 -0.01946 0.36068 D5 -0.59274 -0.00174 0.00000 -0.01060 -0.01103 -0.60377 D6 2.98696 -0.00191 0.00000 -0.01997 -0.01882 2.96814 D7 0.03371 0.00040 0.00000 -0.13776 -0.13757 -0.10386 D8 -2.06200 -0.00013 0.00000 -0.15913 -0.15808 -2.22008 D9 2.19402 0.00026 0.00000 -0.13701 -0.13622 2.05780 D10 -2.14404 0.00015 0.00000 -0.14020 -0.14087 -2.28491 D11 2.04344 -0.00038 0.00000 -0.16157 -0.16139 1.88205 D12 0.01627 0.00000 0.00000 -0.13945 -0.13952 -0.12325 D13 2.12422 0.00001 0.00000 -0.13753 -0.13804 1.98618 D14 0.02852 -0.00052 0.00000 -0.15890 -0.15856 -0.13004 D15 -1.99865 -0.00013 0.00000 -0.13678 -0.13669 -2.13534 D16 -1.18791 0.00146 0.00000 0.11526 0.11668 -1.07123 D17 -3.11251 0.00033 0.00000 0.05616 0.05886 -3.05365 D18 0.56073 0.00114 0.00000 0.13199 0.13179 0.69252 D19 1.51712 0.00149 0.00000 0.12047 0.12052 1.63764 D20 -0.40748 0.00036 0.00000 0.06137 0.06271 -0.34477 D21 -3.01743 0.00117 0.00000 0.13720 0.13564 -2.88179 D22 0.07044 -0.00046 0.00000 -0.20392 -0.20366 -0.13322 D23 2.19304 -0.00128 0.00000 -0.23959 -0.23954 1.95350 D24 -2.06645 -0.00145 0.00000 -0.23642 -0.23647 -2.30292 D25 2.25462 -0.00012 0.00000 -0.21118 -0.21067 2.04395 D26 -1.90596 -0.00094 0.00000 -0.24685 -0.24655 -2.15251 D27 0.11773 -0.00111 0.00000 -0.24369 -0.24348 -0.12574 D28 -2.01147 0.00002 0.00000 -0.21125 -0.21077 -2.22224 D29 0.11112 -0.00080 0.00000 -0.24692 -0.24665 -0.13552 D30 2.13482 -0.00097 0.00000 -0.24375 -0.24357 1.89125 D31 1.13019 -0.00278 0.00000 0.06285 0.06154 1.19173 D32 -1.55820 -0.00287 0.00000 0.05905 0.05901 -1.49918 D33 -0.62993 -0.00139 0.00000 0.01487 0.01542 -0.61452 D34 2.96486 -0.00147 0.00000 0.01107 0.01289 2.97775 D35 3.03845 -0.00019 0.00000 0.04002 0.03822 3.07666 D36 0.35006 -0.00027 0.00000 0.03622 0.03569 0.38575 D37 -1.17571 0.00200 0.00000 0.08387 0.08601 -1.08970 D38 0.60995 -0.00026 0.00000 0.05059 0.05138 0.66133 D39 -3.07027 -0.00026 0.00000 0.04913 0.05102 -3.01925 D40 1.51001 0.00239 0.00000 0.09483 0.09564 1.60565 D41 -2.98751 0.00012 0.00000 0.06155 0.06101 -2.92650 D42 -0.38455 0.00013 0.00000 0.06009 0.06065 -0.32390 Item Value Threshold Converged? Maximum Force 0.004352 0.000450 NO RMS Force 0.001495 0.000300 NO Maximum Displacement 0.325064 0.001800 NO RMS Displacement 0.109325 0.001200 NO Predicted change in Energy=-3.288041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892261 -2.237156 1.343855 2 6 0 -0.547995 -0.971433 1.758834 3 6 0 -0.587221 0.106713 0.880651 4 6 0 0.777991 -0.384080 -0.604183 5 6 0 1.371085 -1.522056 -0.105527 6 6 0 0.630496 -2.698122 0.000738 7 1 0 -0.802605 -3.082021 2.001174 8 1 0 0.115476 -0.899481 2.605166 9 1 0 2.208782 -1.406961 0.563426 10 1 0 -0.081726 -2.950020 -0.764327 11 1 0 1.065193 -3.547577 0.494394 12 1 0 -1.675476 -2.330791 0.611442 13 1 0 -0.233929 1.064411 1.216591 14 1 0 -1.404109 0.157557 0.184100 15 1 0 0.050621 -0.511993 -1.384283 16 1 0 1.314477 0.545618 -0.638232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375783 0.000000 3 C 2.408595 1.391094 0.000000 4 C 3.165199 2.772557 2.075913 0.000000 5 C 2.781153 2.731647 2.731373 1.376738 0.000000 6 C 2.082125 2.731519 3.181852 2.396346 1.393878 7 H 1.074199 2.139658 3.386737 4.070019 3.405379 8 H 2.096620 1.077799 2.116639 3.317301 3.051559 9 H 3.303750 3.036199 3.195227 2.111105 1.078185 10 H 2.368454 3.240148 3.507862 2.710869 2.140972 11 H 2.504080 3.292067 4.029082 3.361111 2.134528 12 H 1.076394 2.106081 2.682946 3.359602 3.232589 13 H 3.368967 2.130100 1.074642 2.537189 3.318716 14 H 2.709551 2.118333 1.074744 2.382503 3.256790 15 H 3.362730 3.232432 2.433016 1.074236 2.097395 16 H 4.067209 3.393549 2.473075 1.073925 2.135943 6 7 8 9 10 6 C 0.000000 7 H 2.490562 0.000000 8 H 3.206775 2.443596 0.000000 9 H 2.115349 3.733818 2.967856 0.000000 10 H 1.075192 2.860959 3.949315 3.064374 0.000000 11 H 1.074352 2.444545 3.517064 2.427920 1.804682 12 H 2.413587 1.804884 3.038273 3.992898 2.194590 13 H 4.047491 4.258152 2.430452 3.535696 4.479159 14 H 3.511145 3.762768 3.047627 3.955324 3.507883 15 H 2.652112 4.335246 4.008748 3.041743 2.519095 16 H 3.376086 4.960671 3.747738 2.460961 3.766267 11 12 13 14 15 11 H 0.000000 12 H 3.000923 0.000000 13 H 4.845588 3.737868 0.000000 14 H 4.463379 2.539318 1.804922 0.000000 15 H 3.711274 3.204740 3.054597 2.241509 0.000000 16 H 4.254318 4.333040 2.471250 2.866624 1.808995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123928 1.116956 -0.232271 2 6 0 1.362341 -0.072767 0.416189 3 6 0 0.942437 -1.282496 -0.127299 4 6 0 -1.123483 -1.111855 -0.238069 5 6 0 -1.365644 0.068106 0.428608 6 6 0 -0.949591 1.275707 -0.129511 7 1 0 1.390134 2.057130 0.213946 8 1 0 1.495736 -0.027361 1.484736 9 1 0 -1.471457 0.033240 1.501021 10 1 0 -1.019473 1.423416 -1.192213 11 1 0 -1.040273 2.177608 0.447189 12 1 0 1.150587 1.117510 -1.308334 13 1 0 1.072902 -2.182920 0.444603 14 1 0 1.039567 -1.416582 -1.189213 15 1 0 -1.174406 -1.088110 -1.310835 16 1 0 -1.383245 -2.055838 0.203217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5493273 3.9122542 2.4571660 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6662281720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999075 -0.000877 0.001900 0.042944 Ang= -4.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600635066 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005330167 -0.002159238 -0.000618796 2 6 0.001524656 0.006447777 0.002392027 3 6 -0.005844993 -0.002948738 0.004867692 4 6 0.001338710 0.006106464 -0.001324728 5 6 -0.003755499 -0.015317645 0.002283198 6 6 0.008983946 0.002926237 -0.002049836 7 1 -0.000062972 0.002089665 0.002113932 8 1 -0.001497915 0.001249834 0.000203618 9 1 0.000157592 -0.000161887 -0.002775874 10 1 0.001705685 0.001582638 -0.001074842 11 1 0.001221415 -0.000275124 -0.001372868 12 1 0.001095256 -0.000839044 -0.000232146 13 1 0.000604412 -0.000275245 -0.000409240 14 1 0.000193379 0.000351571 -0.001201675 15 1 -0.002224640 0.002343125 0.000389290 16 1 0.001891136 -0.001120390 -0.001189752 ------------------------------------------------------------------- Cartesian Forces: Max 0.015317645 RMS 0.003504052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009038439 RMS 0.002087851 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.19801 0.00357 0.00538 0.01543 0.01832 Eigenvalues --- 0.02100 0.02455 0.02789 0.03139 0.04102 Eigenvalues --- 0.04250 0.05419 0.05571 0.05763 0.05959 Eigenvalues --- 0.06167 0.06515 0.06872 0.07233 0.07529 Eigenvalues --- 0.08127 0.09465 0.10000 0.11913 0.15292 Eigenvalues --- 0.15729 0.20321 0.30174 0.34079 0.36114 Eigenvalues --- 0.38013 0.38172 0.38242 0.38544 0.38719 Eigenvalues --- 0.38799 0.38937 0.38960 0.41188 0.42727 Eigenvalues --- 0.44402 0.538571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59562 -0.54184 -0.23722 -0.22305 0.21327 R1 D36 D35 D17 D42 1 0.20494 -0.11225 -0.11216 0.11008 -0.10609 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06412 0.20494 -0.00370 -0.19801 2 R2 -0.58070 -0.54184 0.00217 0.00357 3 R3 0.00413 -0.00231 0.00412 0.00538 4 R4 0.00344 -0.00255 0.00122 0.01543 5 R5 -0.06615 -0.22305 0.00191 0.01832 6 R6 0.00001 0.00302 -0.00108 0.02100 7 R7 0.57671 0.59562 -0.00081 0.02455 8 R8 -0.00419 0.00103 -0.00043 0.02789 9 R9 -0.00349 0.00269 0.00029 0.03139 10 R10 -0.06351 -0.23722 -0.00069 0.04102 11 R11 -0.00349 0.00299 -0.00055 0.04250 12 R12 -0.00419 0.00084 -0.00003 0.05419 13 R13 0.06503 0.21327 -0.00002 0.05571 14 R14 0.00001 0.00492 0.00074 0.05763 15 R15 0.00343 -0.00232 -0.00073 0.05959 16 R16 0.00413 -0.00211 0.00069 0.06167 17 A1 0.10890 0.09332 0.00054 0.06515 18 A2 -0.04500 -0.02373 -0.00124 0.06872 19 A3 -0.02062 -0.03443 0.00035 0.07233 20 A4 0.04491 -0.02258 0.00004 0.07529 21 A5 0.00818 0.04485 0.00305 0.08127 22 A6 -0.01897 -0.00147 -0.00053 0.09465 23 A7 0.00458 -0.00184 -0.00060 0.10000 24 A8 -0.01214 -0.01057 -0.00135 0.11913 25 A9 0.00706 0.00859 -0.00238 0.15292 26 A10 -0.10702 -0.08264 -0.00127 0.15729 27 A11 0.04989 0.04339 -0.00414 0.20321 28 A12 0.02573 0.04032 0.00146 0.30174 29 A13 -0.04573 -0.02005 0.00572 0.34079 30 A14 -0.01250 -0.02560 0.00063 0.36114 31 A15 0.02191 -0.00921 -0.00019 0.38013 32 A16 -0.10625 -0.09732 0.00089 0.38172 33 A17 -0.01161 -0.01213 -0.00007 0.38242 34 A18 -0.04590 -0.00595 -0.00017 0.38544 35 A19 0.02380 0.03784 0.00114 0.38719 36 A20 0.04391 0.03260 -0.00022 0.38799 37 A21 0.02045 -0.00864 -0.00060 0.38937 38 A22 -0.00500 0.00006 0.00068 0.38960 39 A23 0.01215 -0.00122 -0.00588 0.41188 40 A24 -0.00769 0.00109 0.00736 0.42727 41 A25 0.10852 0.09133 0.00793 0.44402 42 A26 0.00906 0.03491 -0.01052 0.53857 43 A27 0.04462 0.00795 0.000001000.00000 44 A28 -0.02342 -0.03600 0.000001000.00000 45 A29 -0.04371 -0.03614 0.000001000.00000 46 A30 -0.01823 0.00235 0.000001000.00000 47 D1 0.05096 0.04060 0.000001000.00000 48 D2 0.05066 0.04829 0.000001000.00000 49 D3 0.16522 0.06876 0.000001000.00000 50 D4 0.16492 0.07644 0.000001000.00000 51 D5 -0.01553 -0.05541 0.000001000.00000 52 D6 -0.01583 -0.04773 0.000001000.00000 53 D7 -0.00557 -0.01124 0.000001000.00000 54 D8 -0.00429 -0.00178 0.000001000.00000 55 D9 0.00748 -0.01231 0.000001000.00000 56 D10 -0.01227 -0.00972 0.000001000.00000 57 D11 -0.01099 -0.00026 0.000001000.00000 58 D12 0.00078 -0.01079 0.000001000.00000 59 D13 -0.00168 -0.01422 0.000001000.00000 60 D14 -0.00041 -0.00476 0.000001000.00000 61 D15 0.01137 -0.01529 0.000001000.00000 62 D16 0.05930 0.04837 0.000001000.00000 63 D17 0.16734 0.11008 0.000001000.00000 64 D18 -0.00915 -0.01597 0.000001000.00000 65 D19 0.05506 0.03610 0.000001000.00000 66 D20 0.16310 0.09781 0.000001000.00000 67 D21 -0.01339 -0.02824 0.000001000.00000 68 D22 0.00515 0.00659 0.000001000.00000 69 D23 0.00043 0.01869 0.000001000.00000 70 D24 0.01036 0.00609 0.000001000.00000 71 D25 -0.00833 0.00881 0.000001000.00000 72 D26 -0.01304 0.02092 0.000001000.00000 73 D27 -0.00311 0.00831 0.000001000.00000 74 D28 0.00372 -0.01087 0.000001000.00000 75 D29 -0.00100 0.00124 0.000001000.00000 76 D30 0.00893 -0.01137 0.000001000.00000 77 D31 -0.05645 -0.05072 0.000001000.00000 78 D32 -0.05324 -0.05081 0.000001000.00000 79 D33 0.01056 0.00673 0.000001000.00000 80 D34 0.01377 0.00664 0.000001000.00000 81 D35 -0.16886 -0.11216 0.000001000.00000 82 D36 -0.16565 -0.11225 0.000001000.00000 83 D37 -0.05622 -0.04999 0.000001000.00000 84 D38 0.01415 0.03622 0.000001000.00000 85 D39 -0.16568 -0.10560 0.000001000.00000 86 D40 -0.05440 -0.05048 0.000001000.00000 87 D41 0.01597 0.03573 0.000001000.00000 88 D42 -0.16386 -0.10609 0.000001000.00000 RFO step: Lambda0=6.896883571D-05 Lambda=-3.80095535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05971531 RMS(Int)= 0.00258829 Iteration 2 RMS(Cart)= 0.00262295 RMS(Int)= 0.00067696 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00067696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59985 0.00394 0.00000 0.02991 0.02948 2.62934 R2 3.93465 0.00807 0.00000 0.06440 0.06422 3.99886 R3 2.02994 -0.00036 0.00000 -0.00120 -0.00120 2.02874 R4 2.03409 -0.00057 0.00000 -0.00192 -0.00192 2.03217 R5 2.62879 -0.00307 0.00000 -0.03042 -0.03062 2.59817 R6 2.03674 -0.00068 0.00000 0.00374 0.00374 2.04049 R7 3.92291 0.00421 0.00000 0.05218 0.05238 3.97528 R8 2.03078 -0.00017 0.00000 -0.00198 -0.00198 2.02880 R9 2.03097 0.00065 0.00000 0.00056 0.00056 2.03153 R10 2.60166 0.00732 0.00000 0.01677 0.01704 2.61870 R11 2.03001 0.00094 0.00000 -0.00030 -0.00030 2.02971 R12 2.02942 0.00001 0.00000 -0.00057 -0.00057 2.02885 R13 2.63405 -0.00904 0.00000 -0.04236 -0.04201 2.59204 R14 2.03747 -0.00162 0.00000 0.00525 0.00525 2.04273 R15 2.03182 -0.00074 0.00000 -0.00348 -0.00348 2.02834 R16 2.03023 0.00008 0.00000 -0.00018 -0.00018 2.03005 A1 1.78774 0.00171 0.00000 0.04115 0.04074 1.82848 A2 2.11546 -0.00160 0.00000 -0.02151 -0.02191 2.09355 A3 2.05708 0.00036 0.00000 0.01266 0.01332 2.07040 A4 1.73104 0.00103 0.00000 0.01045 0.01111 1.74215 A5 1.64483 -0.00165 0.00000 -0.05242 -0.05247 1.59236 A6 1.99180 0.00067 0.00000 0.00779 0.00772 1.99952 A7 2.11246 -0.00032 0.00000 -0.00270 -0.00448 2.10797 A8 2.04015 0.00048 0.00000 0.00496 0.00321 2.04336 A9 2.05029 -0.00030 0.00000 0.03727 0.03586 2.08615 A10 1.82323 0.00028 0.00000 0.01209 0.01170 1.83493 A11 2.07611 -0.00161 0.00000 0.03806 0.03792 2.11403 A12 2.05696 0.00218 0.00000 -0.00540 -0.00533 2.05164 A13 1.79065 0.00112 0.00000 -0.03072 -0.03077 1.75989 A14 1.61829 -0.00235 0.00000 -0.03349 -0.03340 1.58488 A15 1.99360 0.00003 0.00000 -0.00567 -0.00681 1.98679 A16 1.79226 0.00152 0.00000 -0.00470 -0.00421 1.78805 A17 1.67325 -0.00283 0.00000 -0.05085 -0.05008 1.62318 A18 1.71786 0.00156 0.00000 -0.00920 -0.00988 1.70798 A19 2.04463 0.00055 0.00000 0.05417 0.05341 2.09804 A20 2.10812 -0.00057 0.00000 -0.02374 -0.02411 2.08401 A21 2.00238 -0.00021 0.00000 0.00335 0.00234 2.00472 A22 2.08994 0.00203 0.00000 0.05287 0.05104 2.14098 A23 2.06145 -0.00205 0.00000 -0.02646 -0.02900 2.03244 A24 2.04381 0.00024 0.00000 0.01711 0.01562 2.05943 A25 1.82447 -0.00067 0.00000 -0.04076 -0.04010 1.78437 A26 1.59722 -0.00055 0.00000 -0.01385 -0.01376 1.58346 A27 1.74625 0.00324 0.00000 0.00933 0.00900 1.75525 A28 2.08906 -0.00066 0.00000 0.02787 0.02712 2.11619 A29 2.07964 -0.00086 0.00000 -0.00976 -0.01022 2.06942 A30 1.99296 0.00054 0.00000 0.00704 0.00686 1.99983 D1 1.17062 -0.00088 0.00000 -0.04814 -0.04869 1.12193 D2 -1.54066 -0.00046 0.00000 -0.15766 -0.15734 -1.69800 D3 3.07196 0.00092 0.00000 -0.01509 -0.01592 3.05604 D4 0.36068 0.00134 0.00000 -0.12462 -0.12457 0.23612 D5 -0.60377 -0.00005 0.00000 -0.01462 -0.01516 -0.61893 D6 2.96814 0.00037 0.00000 -0.12414 -0.12381 2.84433 D7 -0.10386 -0.00006 0.00000 0.03797 0.03841 -0.06544 D8 -2.22008 0.00094 0.00000 0.02080 0.02099 -2.19909 D9 2.05780 0.00013 0.00000 0.01544 0.01590 2.07371 D10 -2.28491 0.00068 0.00000 0.04280 0.04266 -2.24225 D11 1.88205 0.00167 0.00000 0.02563 0.02524 1.90728 D12 -0.12325 0.00087 0.00000 0.02027 0.02015 -0.10310 D13 1.98618 0.00019 0.00000 0.04437 0.04419 2.03038 D14 -0.13004 0.00118 0.00000 0.02720 0.02677 -0.10327 D15 -2.13534 0.00038 0.00000 0.02184 0.02168 -2.11365 D16 -1.07123 0.00247 0.00000 0.01843 0.01796 -1.05328 D17 -3.05365 0.00170 0.00000 0.02847 0.02811 -3.02554 D18 0.69252 0.00064 0.00000 -0.01624 -0.01680 0.67573 D19 1.63764 0.00223 0.00000 0.12086 0.12123 1.75887 D20 -0.34477 0.00146 0.00000 0.13090 0.13138 -0.21339 D21 -2.88179 0.00040 0.00000 0.08619 0.08647 -2.79531 D22 -0.13322 0.00215 0.00000 0.06690 0.06715 -0.06607 D23 1.95350 0.00221 0.00000 0.10672 0.10693 2.06043 D24 -2.30292 0.00168 0.00000 0.09749 0.09794 -2.20498 D25 2.04395 0.00098 0.00000 0.10083 0.10047 2.14442 D26 -2.15251 0.00104 0.00000 0.14065 0.14025 -2.01226 D27 -0.12574 0.00051 0.00000 0.13142 0.13126 0.00551 D28 -2.22224 0.00056 0.00000 0.08099 0.08130 -2.14094 D29 -0.13552 0.00062 0.00000 0.12081 0.12108 -0.01444 D30 1.89125 0.00009 0.00000 0.11158 0.11209 2.00334 D31 1.19173 -0.00108 0.00000 -0.00610 -0.00638 1.18535 D32 -1.49918 -0.00164 0.00000 -0.11510 -0.11433 -1.61351 D33 -0.61452 0.00117 0.00000 0.03735 0.03734 -0.57717 D34 2.97775 0.00062 0.00000 -0.07166 -0.07061 2.90714 D35 3.07666 0.00167 0.00000 -0.03102 -0.03134 3.04533 D36 0.38575 0.00111 0.00000 -0.14002 -0.13929 0.24646 D37 -1.08970 0.00304 0.00000 -0.02299 -0.02308 -1.11278 D38 0.66133 0.00172 0.00000 -0.05503 -0.05603 0.60530 D39 -3.01925 -0.00010 0.00000 -0.00161 -0.00253 -3.02178 D40 1.60565 0.00301 0.00000 0.07383 0.07544 1.68109 D41 -2.92650 0.00168 0.00000 0.04178 0.04249 -2.88401 D42 -0.32390 -0.00014 0.00000 0.09521 0.09599 -0.22791 Item Value Threshold Converged? Maximum Force 0.009038 0.000450 NO RMS Force 0.002088 0.000300 NO Maximum Displacement 0.231639 0.001800 NO RMS Displacement 0.059631 0.001200 NO Predicted change in Energy=-2.441394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869856 -2.232965 1.365285 2 6 0 -0.561204 -0.939716 1.775398 3 6 0 -0.603426 0.108951 0.887231 4 6 0 0.797034 -0.378376 -0.604908 5 6 0 1.345875 -1.557208 -0.125900 6 6 0 0.632221 -2.725538 -0.041501 7 1 0 -0.756835 -3.053281 2.048549 8 1 0 -0.007102 -0.835198 2.696251 9 1 0 2.237916 -1.462795 0.477285 10 1 0 -0.114101 -2.976066 -0.771105 11 1 0 1.085709 -3.570730 0.442260 12 1 0 -1.639226 -2.369323 0.626425 13 1 0 -0.265855 1.088470 1.168650 14 1 0 -1.396938 0.114648 0.161961 15 1 0 0.050339 -0.404286 -1.376542 16 1 0 1.374248 0.526021 -0.565521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391385 0.000000 3 C 2.405014 1.374891 0.000000 4 C 3.178000 2.797458 2.103629 0.000000 5 C 2.754950 2.762821 2.757226 1.385756 0.000000 6 C 2.116108 2.813280 3.228574 2.419454 1.371648 7 H 1.073565 2.140103 3.372226 4.075593 3.374589 8 H 2.114136 1.079780 2.125929 3.428261 3.211913 9 H 3.322643 3.129502 3.272868 2.103151 1.080964 10 H 2.384853 3.291094 3.536502 2.757858 2.135644 11 H 2.542799 3.378138 4.073234 3.372094 2.108261 12 H 1.075377 2.127450 2.698655 3.378670 3.183763 13 H 3.381629 2.137502 1.073596 2.535129 3.357551 14 H 2.690185 2.100789 1.075039 2.375852 3.225057 15 H 3.421760 3.255057 2.411533 1.074078 2.138165 16 H 4.046730 3.372575 2.489103 1.073621 2.129300 6 7 8 9 10 6 C 0.000000 7 H 2.530850 0.000000 8 H 3.387832 2.429302 0.000000 9 H 2.107585 3.737251 3.218352 0.000000 10 H 1.073351 2.893012 4.076435 3.062752 0.000000 11 H 1.074257 2.498577 3.709158 2.402540 1.807048 12 H 2.394261 1.807996 3.049844 3.984503 2.155744 13 H 4.100934 4.262556 2.470024 3.640852 4.506232 14 H 3.496504 3.742288 3.042446 3.974911 3.474017 15 H 2.740279 4.404538 4.095929 3.056568 2.647196 16 H 3.376068 4.917955 3.794760 2.405984 3.810782 11 12 13 14 15 11 H 0.000000 12 H 2.983717 0.000000 13 H 4.905356 3.759852 0.000000 14 H 4.452429 2.538610 1.800306 0.000000 15 H 3.795577 3.275343 2.967541 2.175062 0.000000 16 H 4.228741 4.345662 2.452271 2.894465 1.809962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904017 1.296720 -0.214410 2 6 0 1.390988 0.148476 0.402314 3 6 0 1.171796 -1.092409 -0.147674 4 6 0 -0.920195 -1.305561 -0.205946 5 6 0 -1.355968 -0.146831 0.416763 6 6 0 -1.201337 1.096630 -0.141192 7 1 0 1.014042 2.250679 0.265588 8 1 0 1.664071 0.228193 1.443945 9 1 0 -1.524448 -0.207268 1.482804 10 1 0 -1.265784 1.242573 -1.202619 11 1 0 -1.460915 1.958627 0.444989 12 1 0 0.886191 1.336326 -1.288910 13 1 0 1.451430 -1.987986 0.374202 14 1 0 1.225604 -1.178490 -1.217910 15 1 0 -0.938984 -1.383319 -1.277041 16 1 0 -0.987005 -2.241489 0.315818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394591 3.8280735 2.4067511 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6146593040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996022 0.000375 -0.005006 -0.088966 Ang= 10.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600883907 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002019607 0.007820957 0.005048422 2 6 -0.003439935 -0.016018906 0.009104641 3 6 -0.005201092 0.005855356 -0.007429999 4 6 0.001326249 -0.000212147 0.006289957 5 6 0.008215538 0.009861643 -0.009926101 6 6 -0.001813199 -0.006045457 0.005370972 7 1 -0.001541719 0.000781768 0.001621485 8 1 0.002939854 0.000884701 -0.005053869 9 1 -0.004259766 -0.001332956 0.000246091 10 1 0.001580318 0.002115866 -0.001985791 11 1 0.000025608 -0.001229292 -0.001805776 12 1 0.000940854 0.000339001 0.000151776 13 1 -0.000766194 -0.000418689 0.003313814 14 1 0.000998148 0.000364180 -0.001311711 15 1 0.000866226 -0.001751508 -0.000278856 16 1 0.002148718 -0.001014516 -0.003355055 ------------------------------------------------------------------- Cartesian Forces: Max 0.016018906 RMS 0.004665039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009316752 RMS 0.002169828 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.19763 -0.00141 0.01517 0.01728 0.01838 Eigenvalues --- 0.02111 0.02443 0.02768 0.03124 0.04098 Eigenvalues --- 0.04327 0.05456 0.05638 0.05789 0.05938 Eigenvalues --- 0.06244 0.06516 0.07035 0.07243 0.07532 Eigenvalues --- 0.08102 0.09479 0.10227 0.12433 0.15449 Eigenvalues --- 0.15813 0.20362 0.30219 0.33952 0.36114 Eigenvalues --- 0.38015 0.38173 0.38242 0.38543 0.38724 Eigenvalues --- 0.38798 0.38938 0.38960 0.41386 0.43449 Eigenvalues --- 0.44380 0.537531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59645 -0.54335 -0.23897 -0.21997 0.21575 R1 D35 D42 D17 D36 1 0.20263 -0.11075 -0.10988 0.10923 -0.10656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.20263 -0.00220 -0.19763 2 R2 -0.58038 -0.54335 0.00268 -0.00141 3 R3 0.00414 -0.00225 0.00137 0.01517 4 R4 0.00344 -0.00263 0.00310 0.01728 5 R5 -0.06520 -0.21997 -0.00167 0.01838 6 R6 0.00001 0.00254 0.00053 0.02111 7 R7 0.57859 0.59645 0.00074 0.02443 8 R8 -0.00418 0.00113 0.00033 0.02768 9 R9 -0.00347 0.00271 -0.00012 0.03124 10 R10 -0.06403 -0.23897 -0.00101 0.04098 11 R11 -0.00347 0.00298 0.00244 0.04327 12 R12 -0.00418 0.00092 0.00133 0.05456 13 R13 0.06441 0.21575 -0.00212 0.05638 14 R14 0.00001 0.00427 -0.00258 0.05789 15 R15 0.00344 -0.00227 -0.00022 0.05938 16 R16 0.00414 -0.00210 0.00270 0.06244 17 A1 0.10980 0.09246 0.00127 0.06516 18 A2 -0.04762 -0.02318 -0.00402 0.07035 19 A3 -0.01970 -0.03493 0.00211 0.07243 20 A4 0.04599 -0.02184 0.00106 0.07532 21 A5 0.00731 0.04557 -0.00221 0.08102 22 A6 -0.01785 -0.00214 0.00041 0.09479 23 A7 0.00395 -0.00314 0.00432 0.10227 24 A8 -0.01206 -0.00905 0.00002 0.12433 25 A9 0.00802 0.00839 -0.00280 0.15449 26 A10 -0.10757 -0.08252 0.00685 0.15813 27 A11 0.04839 0.03990 -0.00147 0.20362 28 A12 0.02188 0.03819 0.00251 0.30219 29 A13 -0.04392 -0.01786 0.00293 0.33952 30 A14 -0.01070 -0.02404 0.00068 0.36114 31 A15 0.01852 -0.01155 0.00032 0.38015 32 A16 -0.10807 -0.09857 0.00059 0.38173 33 A17 -0.00658 -0.00585 -0.00028 0.38242 34 A18 -0.04743 -0.00620 -0.00013 0.38543 35 A19 0.01987 0.03246 -0.00089 0.38724 36 A20 0.03987 0.03061 0.00021 0.38798 37 A21 0.01640 -0.01106 -0.00055 0.38938 38 A22 -0.00427 -0.00061 0.00019 0.38960 39 A23 0.01231 -0.00058 0.00577 0.41386 40 A24 -0.00829 -0.00009 -0.01336 0.43449 41 A25 0.10741 0.09371 -0.00435 0.44380 42 A26 0.00618 0.03177 -0.00284 0.53753 43 A27 0.04741 0.00965 0.000001000.00000 44 A28 -0.01940 -0.03331 0.000001000.00000 45 A29 -0.04058 -0.03459 0.000001000.00000 46 A30 -0.01613 0.00417 0.000001000.00000 47 D1 0.05186 0.04189 0.000001000.00000 48 D2 0.05081 0.05333 0.000001000.00000 49 D3 0.16456 0.06905 0.000001000.00000 50 D4 0.16350 0.08049 0.000001000.00000 51 D5 -0.01553 -0.05534 0.000001000.00000 52 D6 -0.01659 -0.04391 0.000001000.00000 53 D7 -0.00287 -0.01066 0.000001000.00000 54 D8 -0.00074 0.00116 0.000001000.00000 55 D9 0.00962 -0.01082 0.000001000.00000 56 D10 -0.01361 -0.01175 0.000001000.00000 57 D11 -0.01148 0.00008 0.000001000.00000 58 D12 -0.00113 -0.01191 0.000001000.00000 59 D13 -0.00172 -0.01644 0.000001000.00000 60 D14 0.00041 -0.00462 0.000001000.00000 61 D15 0.01077 -0.01660 0.000001000.00000 62 D16 0.05431 0.04452 0.000001000.00000 63 D17 0.16731 0.10923 0.000001000.00000 64 D18 -0.01201 -0.01744 0.000001000.00000 65 D19 0.05174 0.02958 0.000001000.00000 66 D20 0.16474 0.09429 0.000001000.00000 67 D21 -0.01458 -0.03238 0.000001000.00000 68 D22 0.00428 0.00428 0.000001000.00000 69 D23 0.00160 0.01684 0.000001000.00000 70 D24 0.01121 0.00377 0.000001000.00000 71 D25 -0.00962 0.00434 0.000001000.00000 72 D26 -0.01230 0.01689 0.000001000.00000 73 D27 -0.00270 0.00383 0.000001000.00000 74 D28 0.00250 -0.01452 0.000001000.00000 75 D29 -0.00018 -0.00197 0.000001000.00000 76 D30 0.00943 -0.01503 0.000001000.00000 77 D31 -0.05561 -0.05098 0.000001000.00000 78 D32 -0.05337 -0.04678 0.000001000.00000 79 D33 0.01434 0.00779 0.000001000.00000 80 D34 0.01657 0.01198 0.000001000.00000 81 D35 -0.16801 -0.11075 0.000001000.00000 82 D36 -0.16577 -0.10656 0.000001000.00000 83 D37 -0.05518 -0.04716 0.000001000.00000 84 D38 0.01564 0.04148 0.000001000.00000 85 D39 -0.16583 -0.10553 0.000001000.00000 86 D40 -0.05364 -0.05151 0.000001000.00000 87 D41 0.01719 0.03713 0.000001000.00000 88 D42 -0.16428 -0.10988 0.000001000.00000 RFO step: Lambda0=2.457940942D-05 Lambda=-4.77044022D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13126710 RMS(Int)= 0.00991561 Iteration 2 RMS(Cart)= 0.01211469 RMS(Int)= 0.00226508 Iteration 3 RMS(Cart)= 0.00008214 RMS(Int)= 0.00226410 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00226410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62934 -0.00885 0.00000 -0.04415 -0.04411 2.58522 R2 3.99886 0.00524 0.00000 0.06939 0.06980 4.06866 R3 2.02874 0.00027 0.00000 0.00075 0.00075 2.02949 R4 2.03217 -0.00082 0.00000 -0.00536 -0.00536 2.02681 R5 2.59817 0.00932 0.00000 0.03919 0.03886 2.63702 R6 2.04049 -0.00272 0.00000 -0.00985 -0.00985 2.03064 R7 3.97528 0.00388 0.00000 0.10270 0.10232 4.07760 R8 2.02880 0.00025 0.00000 0.00016 0.00016 2.02897 R9 2.03153 0.00015 0.00000 -0.00020 -0.00020 2.03133 R10 2.61870 -0.00435 0.00000 -0.02053 -0.02039 2.59831 R11 2.02971 -0.00036 0.00000 -0.00253 -0.00253 2.02719 R12 2.02885 0.00018 0.00000 0.00259 0.00259 2.03144 R13 2.59204 0.00623 0.00000 0.03834 0.03846 2.63050 R14 2.04273 -0.00349 0.00000 -0.01100 -0.01100 2.03172 R15 2.02834 -0.00024 0.00000 0.00096 0.00096 2.02930 R16 2.03005 0.00016 0.00000 -0.00170 -0.00170 2.02835 A1 1.82848 -0.00032 0.00000 -0.02621 -0.03365 1.79483 A2 2.09355 -0.00040 0.00000 0.01071 0.01228 2.10583 A3 2.07040 -0.00037 0.00000 -0.01114 -0.01106 2.05934 A4 1.74215 0.00172 0.00000 0.02390 0.02772 1.76987 A5 1.59236 -0.00031 0.00000 -0.00311 -0.00184 1.59052 A6 1.99952 0.00023 0.00000 0.00330 0.00277 2.00229 A7 2.10797 -0.00004 0.00000 -0.01357 -0.01893 2.08904 A8 2.04336 0.00243 0.00000 0.06212 0.06449 2.10785 A9 2.08615 -0.00256 0.00000 -0.04205 -0.03986 2.04629 A10 1.83493 0.00014 0.00000 -0.02489 -0.03327 1.80166 A11 2.11403 -0.00168 0.00000 -0.01898 -0.01738 2.09664 A12 2.05164 0.00077 0.00000 0.00452 0.00457 2.05621 A13 1.75989 0.00060 0.00000 -0.00078 0.00286 1.76274 A14 1.58488 0.00028 0.00000 0.01030 0.01197 1.59685 A15 1.98679 0.00048 0.00000 0.02603 0.02546 2.01224 A16 1.78805 0.00027 0.00000 0.00726 -0.00079 1.78726 A17 1.62318 -0.00068 0.00000 -0.02058 -0.01859 1.60459 A18 1.70798 0.00365 0.00000 0.07270 0.07724 1.78522 A19 2.09804 -0.00051 0.00000 0.00157 0.00238 2.10041 A20 2.08401 -0.00124 0.00000 -0.03250 -0.03285 2.05116 A21 2.00472 0.00030 0.00000 0.00456 0.00359 2.00831 A22 2.14098 -0.00018 0.00000 -0.02026 -0.02300 2.11798 A23 2.03244 0.00170 0.00000 0.03361 0.03430 2.06674 A24 2.05943 -0.00197 0.00000 -0.02176 -0.02082 2.03861 A25 1.78437 0.00109 0.00000 0.02405 0.01765 1.80202 A26 1.58346 0.00127 0.00000 0.05091 0.05343 1.63689 A27 1.75525 -0.00002 0.00000 -0.03128 -0.02767 1.72759 A28 2.11619 -0.00226 0.00000 -0.05715 -0.05748 2.05871 A29 2.06942 0.00076 0.00000 0.02138 0.02214 2.09156 A30 1.99983 0.00035 0.00000 0.01400 0.01358 2.01341 D1 1.12193 -0.00088 0.00000 -0.02926 -0.03144 1.09049 D2 -1.69800 0.00016 0.00000 -0.04407 -0.04482 -1.74281 D3 3.05604 0.00085 0.00000 -0.01261 -0.01485 3.04119 D4 0.23612 0.00189 0.00000 -0.02742 -0.02823 0.20789 D5 -0.61893 -0.00019 0.00000 -0.00581 -0.00590 -0.62484 D6 2.84433 0.00085 0.00000 -0.02063 -0.01928 2.82505 D7 -0.06544 -0.00044 0.00000 0.18210 0.18264 0.11719 D8 -2.19909 0.00139 0.00000 0.22411 0.22393 -1.97517 D9 2.07371 0.00077 0.00000 0.20218 0.20230 2.27601 D10 -2.24225 -0.00064 0.00000 0.17003 0.17061 -2.07165 D11 1.90728 0.00120 0.00000 0.21203 0.21189 2.11918 D12 -0.10310 0.00057 0.00000 0.19010 0.19027 0.08717 D13 2.03038 -0.00099 0.00000 0.16477 0.16508 2.19545 D14 -0.10327 0.00085 0.00000 0.20678 0.20636 0.10309 D15 -2.11365 0.00022 0.00000 0.18485 0.18474 -1.92891 D16 -1.05328 -0.00202 0.00000 -0.18857 -0.18529 -1.23857 D17 -3.02554 -0.00198 0.00000 -0.15794 -0.15531 3.10234 D18 0.67573 -0.00133 0.00000 -0.18899 -0.18863 0.48710 D19 1.75887 -0.00217 0.00000 -0.15437 -0.15347 1.60541 D20 -0.21339 -0.00213 0.00000 -0.12374 -0.12348 -0.33687 D21 -2.79531 -0.00148 0.00000 -0.15479 -0.15680 -2.95211 D22 -0.06607 0.00043 0.00000 0.22386 0.22300 0.15693 D23 2.06043 -0.00024 0.00000 0.22093 0.22001 2.28044 D24 -2.20498 0.00040 0.00000 0.23093 0.23000 -1.97498 D25 2.14442 -0.00111 0.00000 0.19118 0.19097 2.33539 D26 -2.01226 -0.00178 0.00000 0.18825 0.18798 -1.82428 D27 0.00551 -0.00114 0.00000 0.19825 0.19797 0.20349 D28 -2.14094 -0.00049 0.00000 0.21998 0.22005 -1.92089 D29 -0.01444 -0.00117 0.00000 0.21704 0.21706 0.20262 D30 2.00334 -0.00053 0.00000 0.22704 0.22705 2.23039 D31 1.18535 -0.00310 0.00000 -0.12442 -0.12717 1.05819 D32 -1.61351 -0.00125 0.00000 -0.09316 -0.09348 -1.70699 D33 -0.57717 -0.00228 0.00000 -0.10476 -0.10507 -0.68225 D34 2.90714 -0.00044 0.00000 -0.07350 -0.07138 2.83577 D35 3.04533 0.00102 0.00000 -0.04429 -0.04779 2.99753 D36 0.24646 0.00287 0.00000 -0.01303 -0.01410 0.23236 D37 -1.11278 0.00002 0.00000 -0.09753 -0.09449 -1.20727 D38 0.60530 0.00156 0.00000 -0.03809 -0.03862 0.56668 D39 -3.02178 -0.00098 0.00000 -0.08428 -0.08199 -3.10377 D40 1.68109 -0.00117 0.00000 -0.11903 -0.11742 1.56367 D41 -2.88401 0.00037 0.00000 -0.05958 -0.06155 -2.94556 D42 -0.22791 -0.00217 0.00000 -0.10578 -0.10492 -0.33283 Item Value Threshold Converged? Maximum Force 0.009317 0.000450 NO RMS Force 0.002170 0.000300 NO Maximum Displacement 0.449089 0.001800 NO RMS Displacement 0.136937 0.001200 NO Predicted change in Energy=-4.802267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840489 -2.242735 1.474932 2 6 0 -0.542098 -0.945187 1.789364 3 6 0 -0.701049 0.053251 0.827520 4 6 0 0.896459 -0.345777 -0.567015 5 6 0 1.373947 -1.558810 -0.129882 6 6 0 0.560868 -2.688206 -0.097757 7 1 0 -0.637836 -3.035283 2.170769 8 1 0 0.066468 -0.712591 2.643909 9 1 0 2.242461 -1.568504 0.503772 10 1 0 -0.201730 -2.780995 -0.848096 11 1 0 0.948574 -3.614777 0.280716 12 1 0 -1.668350 -2.423780 0.817505 13 1 0 -0.503503 1.078605 1.077355 14 1 0 -1.442863 -0.098848 0.064594 15 1 0 0.227159 -0.296522 -1.403904 16 1 0 1.530779 0.512768 -0.439962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368041 0.000000 3 C 2.389589 1.395452 0.000000 4 C 3.284050 2.825113 2.157773 0.000000 5 C 2.819026 2.780516 2.796600 1.374965 0.000000 6 C 2.153043 2.795689 3.156606 2.412426 1.392001 7 H 1.073960 2.126767 3.368584 4.133155 3.394148 8 H 2.128478 1.074570 2.115388 3.336686 3.181117 9 H 3.301866 3.129703 3.376263 2.110301 1.075141 10 H 2.468642 3.231445 3.330159 2.686134 2.119511 11 H 2.551352 3.409521 4.058902 3.377533 2.139284 12 H 1.072540 2.097425 2.659221 3.579558 3.301710 13 H 3.361983 2.145736 1.073682 2.587027 3.455170 14 H 2.635935 2.121909 1.074932 2.435638 3.178636 15 H 3.635287 3.348057 2.441960 1.072740 2.128762 16 H 4.108835 3.375255 2.607436 1.074990 2.100519 6 7 8 9 10 6 C 0.000000 7 H 2.589124 0.000000 8 H 3.415292 2.472813 0.000000 9 H 2.107920 3.636815 3.169814 0.000000 10 H 1.073859 3.060783 4.067471 3.044955 0.000000 11 H 1.073356 2.534721 3.845189 2.431282 1.814554 12 H 2.424260 1.807545 3.045245 4.015516 2.247844 13 H 4.086887 4.258836 2.446905 3.857007 4.323765 14 H 3.278120 3.702255 3.050840 3.991789 3.093110 15 H 2.745457 4.585556 4.072313 3.052640 2.581758 16 H 3.362153 4.909936 3.627116 2.393496 3.743934 11 12 13 14 15 11 H 0.000000 12 H 2.924877 0.000000 13 H 4.977048 3.700148 0.000000 14 H 4.257633 2.454186 1.815070 0.000000 15 H 3.790674 3.612871 2.929418 2.232608 0.000000 16 H 4.230245 4.520947 2.600139 3.077531 1.812060 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291056 1.006542 -0.118141 2 6 0 1.366620 -0.243169 0.433265 3 6 0 0.835107 -1.335211 -0.253922 4 6 0 -1.294598 -1.018144 -0.113175 5 6 0 -1.370226 0.247480 0.418808 6 6 0 -0.831297 1.345681 -0.245405 7 1 0 1.611230 1.869484 0.435224 8 1 0 1.563634 -0.370369 1.481933 9 1 0 -1.523499 0.348874 1.478126 10 1 0 -0.839997 1.338579 -1.319205 11 1 0 -0.873227 2.317551 0.208250 12 1 0 1.390312 1.093978 -1.182492 13 1 0 0.922478 -2.323963 0.155384 14 1 0 0.800215 -1.283818 -1.327057 15 1 0 -1.423822 -1.171690 -1.166976 16 1 0 -1.607299 -1.837701 0.508234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5709242 3.7094044 2.3840974 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6607041640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989853 0.001250 0.003967 0.142035 Ang= 16.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724506. 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) = -231.600386307 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001672269 -0.011406510 -0.002757073 2 6 -0.006201718 0.024893690 -0.008444956 3 6 0.003393171 -0.006542419 0.009084026 4 6 0.001935477 0.007594652 0.003721707 5 6 -0.007899262 -0.019224303 0.000935354 6 6 0.009733369 0.006624546 -0.000622626 7 1 -0.000414958 0.000604506 0.000767555 8 1 0.002001427 -0.003350607 -0.000099517 9 1 0.000120640 0.001732144 0.000869423 10 1 -0.001983875 -0.001055554 0.001179114 11 1 0.000274447 -0.000452949 -0.000826833 12 1 0.000561894 -0.001934084 -0.002171710 13 1 0.001255582 -0.000080173 -0.000825384 14 1 -0.000222687 0.001445198 0.000489167 15 1 -0.002245970 -0.000622492 0.001065380 16 1 -0.001979805 0.001774354 -0.002363626 ------------------------------------------------------------------- Cartesian Forces: Max 0.024893690 RMS 0.005975873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013450250 RMS 0.002913067 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.19758 -0.00008 0.01275 0.01682 0.01844 Eigenvalues --- 0.02110 0.02459 0.02799 0.03122 0.04084 Eigenvalues --- 0.04351 0.05456 0.05673 0.05860 0.05956 Eigenvalues --- 0.06278 0.06534 0.07171 0.07287 0.07596 Eigenvalues --- 0.08213 0.09464 0.10405 0.12386 0.15515 Eigenvalues --- 0.16052 0.20672 0.30305 0.34024 0.36112 Eigenvalues --- 0.38015 0.38178 0.38243 0.38546 0.38726 Eigenvalues --- 0.38799 0.38941 0.38961 0.41433 0.43884 Eigenvalues --- 0.44580 0.538701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59464 -0.54262 -0.23811 -0.22147 0.21758 R1 D42 D17 D35 D39 1 0.20126 -0.11158 0.11055 -0.10846 -0.10601 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06430 0.20126 -0.00005 -0.19758 2 R2 -0.57895 -0.54262 -0.00053 -0.00008 3 R3 0.00415 -0.00220 -0.00145 0.01275 4 R4 0.00344 -0.00252 -0.00037 0.01682 5 R5 -0.06439 -0.22147 -0.00120 0.01844 6 R6 0.00000 0.00230 0.00085 0.02110 7 R7 0.57796 0.59464 -0.00050 0.02459 8 R8 -0.00417 0.00112 0.00042 0.02799 9 R9 -0.00347 0.00270 0.00031 0.03122 10 R10 -0.06529 -0.23811 0.00041 0.04084 11 R11 -0.00347 0.00305 -0.00177 0.04351 12 R12 -0.00417 0.00090 -0.00060 0.05456 13 R13 0.06533 0.21758 -0.00117 0.05673 14 R14 0.00000 0.00425 0.00216 0.05860 15 R15 0.00345 -0.00217 -0.00035 0.05956 16 R16 0.00415 -0.00207 -0.00198 0.06278 17 A1 0.10593 0.08695 -0.00068 0.06534 18 A2 -0.04306 -0.02008 0.00223 0.07171 19 A3 -0.02194 -0.03563 -0.00285 0.07287 20 A4 0.04366 -0.02214 -0.00227 0.07596 21 A5 0.01240 0.05018 -0.00360 0.08213 22 A6 -0.01830 -0.00276 -0.00199 0.09464 23 A7 -0.01029 -0.01578 -0.00629 0.10405 24 A8 -0.00607 -0.00513 0.00100 0.12386 25 A9 0.01614 0.01619 0.00491 0.15515 26 A10 -0.10775 -0.08492 -0.01135 0.16052 27 A11 0.04815 0.04036 0.00275 0.20672 28 A12 0.01795 0.03509 -0.00434 0.30305 29 A13 -0.04484 -0.01645 0.00216 0.34024 30 A14 -0.01158 -0.02409 -0.00039 0.36112 31 A15 0.01858 -0.01174 -0.00039 0.38015 32 A16 -0.10663 -0.09629 -0.00113 0.38178 33 A17 -0.00936 -0.00764 0.00046 0.38243 34 A18 -0.04823 -0.00812 -0.00001 0.38546 35 A19 0.02325 0.03410 0.00117 0.38726 36 A20 0.04357 0.03412 -0.00035 0.38799 37 A21 0.01938 -0.00910 0.00102 0.38941 38 A22 0.01001 0.01319 -0.00045 0.38961 39 A23 0.00527 -0.00792 -0.00571 0.41433 40 A24 -0.01513 -0.00651 -0.01635 0.43884 41 A25 0.11045 0.10005 0.01134 0.44580 42 A26 0.00852 0.03284 -0.00589 0.53870 43 A27 0.04605 0.00727 0.000001000.00000 44 A28 -0.02018 -0.03449 0.000001000.00000 45 A29 -0.04644 -0.03967 0.000001000.00000 46 A30 -0.01905 0.00228 0.000001000.00000 47 D1 0.05600 0.04557 0.000001000.00000 48 D2 0.05401 0.06045 0.000001000.00000 49 D3 0.16744 0.07144 0.000001000.00000 50 D4 0.16545 0.08632 0.000001000.00000 51 D5 -0.01221 -0.05194 0.000001000.00000 52 D6 -0.01420 -0.03706 0.000001000.00000 53 D7 0.00774 -0.00161 0.000001000.00000 54 D8 0.00289 0.00323 0.000001000.00000 55 D9 0.01358 -0.00709 0.000001000.00000 56 D10 -0.00657 -0.00569 0.000001000.00000 57 D11 -0.01142 -0.00085 0.000001000.00000 58 D12 -0.00072 -0.01117 0.000001000.00000 59 D13 0.00417 -0.01193 0.000001000.00000 60 D14 -0.00067 -0.00709 0.000001000.00000 61 D15 0.01002 -0.01741 0.000001000.00000 62 D16 0.05653 0.04860 0.000001000.00000 63 D17 0.16658 0.11055 0.000001000.00000 64 D18 -0.01281 -0.01692 0.000001000.00000 65 D19 0.05479 0.03078 0.000001000.00000 66 D20 0.16484 0.09273 0.000001000.00000 67 D21 -0.01455 -0.03475 0.000001000.00000 68 D22 -0.00440 -0.00188 0.000001000.00000 69 D23 -0.00156 0.01452 0.000001000.00000 70 D24 0.00907 0.00196 0.000001000.00000 71 D25 -0.01333 0.00170 0.000001000.00000 72 D26 -0.01049 0.01810 0.000001000.00000 73 D27 0.00013 0.00554 0.000001000.00000 74 D28 -0.00250 -0.01792 0.000001000.00000 75 D29 0.00034 -0.00152 0.000001000.00000 76 D30 0.01097 -0.01408 0.000001000.00000 77 D31 -0.05865 -0.05159 0.000001000.00000 78 D32 -0.05585 -0.04631 0.000001000.00000 79 D33 0.01244 0.00739 0.000001000.00000 80 D34 0.01523 0.01267 0.000001000.00000 81 D35 -0.16655 -0.10846 0.000001000.00000 82 D36 -0.16375 -0.10318 0.000001000.00000 83 D37 -0.05380 -0.04604 0.000001000.00000 84 D38 0.01445 0.03988 0.000001000.00000 85 D39 -0.16577 -0.10601 0.000001000.00000 86 D40 -0.05246 -0.05162 0.000001000.00000 87 D41 0.01578 0.03430 0.000001000.00000 88 D42 -0.16443 -0.11158 0.000001000.00000 RFO step: Lambda0=1.087572721D-08 Lambda=-3.47023707D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03521071 RMS(Int)= 0.00057572 Iteration 2 RMS(Cart)= 0.00066609 RMS(Int)= 0.00016941 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00016941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58522 0.01345 0.00000 0.03616 0.03617 2.62139 R2 4.06866 -0.00107 0.00000 -0.04693 -0.04701 4.02165 R3 2.02949 -0.00003 0.00000 -0.00004 -0.00004 2.02945 R4 2.02681 0.00122 0.00000 0.00285 0.00285 2.02966 R5 2.63702 -0.01205 0.00000 -0.03151 -0.03161 2.60541 R6 2.03064 0.00033 0.00000 0.00409 0.00409 2.03474 R7 4.07760 -0.00261 0.00000 -0.05284 -0.05275 4.02485 R8 2.02897 -0.00004 0.00000 0.00022 0.00022 2.02918 R9 2.03133 -0.00040 0.00000 0.00005 0.00005 2.03137 R10 2.59831 0.00874 0.00000 0.01750 0.01763 2.61594 R11 2.02719 0.00054 0.00000 0.00279 0.00279 2.02998 R12 2.03144 -0.00003 0.00000 -0.00147 -0.00147 2.02996 R13 2.63050 -0.00978 0.00000 -0.02334 -0.02340 2.60710 R14 2.03172 0.00059 0.00000 0.00367 0.00367 2.03540 R15 2.02930 0.00068 0.00000 0.00130 0.00130 2.03060 R16 2.02835 0.00020 0.00000 0.00088 0.00088 2.02923 A1 1.79483 0.00043 0.00000 0.01645 0.01610 1.81093 A2 2.10583 -0.00034 0.00000 -0.01543 -0.01541 2.09041 A3 2.05934 0.00085 0.00000 0.01494 0.01498 2.07433 A4 1.76987 -0.00029 0.00000 -0.00990 -0.00951 1.76036 A5 1.59052 -0.00086 0.00000 -0.00096 -0.00126 1.58926 A6 2.00229 -0.00014 0.00000 -0.00175 -0.00176 2.00053 A7 2.08904 0.00447 0.00000 0.01967 0.01943 2.10847 A8 2.10785 -0.00621 0.00000 -0.04816 -0.04797 2.05988 A9 2.04629 0.00142 0.00000 0.02274 0.02261 2.06889 A10 1.80166 -0.00173 0.00000 -0.00369 -0.00424 1.79742 A11 2.09664 0.00058 0.00000 0.01285 0.01300 2.10964 A12 2.05621 0.00045 0.00000 0.00139 0.00138 2.05759 A13 1.76274 0.00120 0.00000 -0.00083 -0.00072 1.76202 A14 1.59685 -0.00055 0.00000 0.00191 0.00221 1.59906 A15 2.01224 -0.00050 0.00000 -0.01371 -0.01376 1.99848 A16 1.78726 0.00130 0.00000 0.01522 0.01504 1.80230 A17 1.60459 -0.00090 0.00000 -0.00011 0.00000 1.60459 A18 1.78522 -0.00175 0.00000 -0.02413 -0.02418 1.76104 A19 2.10041 -0.00104 0.00000 -0.01282 -0.01276 2.08766 A20 2.05116 0.00214 0.00000 0.02385 0.02395 2.07511 A21 2.00831 -0.00057 0.00000 -0.00815 -0.00826 2.00005 A22 2.11798 0.00464 0.00000 0.01641 0.01623 2.13421 A23 2.06674 -0.00450 0.00000 -0.02423 -0.02418 2.04256 A24 2.03861 -0.00005 0.00000 0.00843 0.00854 2.04715 A25 1.80202 -0.00207 0.00000 -0.01092 -0.01120 1.79082 A26 1.63689 -0.00262 0.00000 -0.03187 -0.03162 1.60527 A27 1.72759 0.00327 0.00000 0.02266 0.02288 1.75047 A28 2.05871 0.00231 0.00000 0.01787 0.01745 2.07616 A29 2.09156 -0.00092 0.00000 0.00343 0.00354 2.09510 A30 2.01341 -0.00065 0.00000 -0.01181 -0.01169 2.00172 D1 1.09049 0.00073 0.00000 0.00637 0.00617 1.09666 D2 -1.74281 0.00170 0.00000 0.02385 0.02348 -1.71934 D3 3.04119 0.00051 0.00000 -0.00154 -0.00163 3.03956 D4 0.20789 0.00148 0.00000 0.01595 0.01567 0.22356 D5 -0.62484 0.00124 0.00000 -0.00649 -0.00654 -0.63138 D6 2.82505 0.00220 0.00000 0.01100 0.01076 2.83581 D7 0.11719 0.00072 0.00000 -0.03236 -0.03241 0.08478 D8 -1.97517 -0.00045 0.00000 -0.03894 -0.03918 -2.01435 D9 2.27601 0.00027 0.00000 -0.02363 -0.02364 2.25237 D10 -2.07165 0.00104 0.00000 -0.01787 -0.01786 -2.08951 D11 2.11918 -0.00013 0.00000 -0.02444 -0.02463 2.09455 D12 0.08717 0.00059 0.00000 -0.00914 -0.00909 0.07808 D13 2.19545 0.00142 0.00000 -0.01468 -0.01468 2.18077 D14 0.10309 0.00025 0.00000 -0.02125 -0.02145 0.08165 D15 -1.92891 0.00097 0.00000 -0.00595 -0.00591 -1.93482 D16 -1.23857 0.00360 0.00000 0.04937 0.04940 -1.18917 D17 3.10234 0.00305 0.00000 0.04690 0.04713 -3.13372 D18 0.48710 0.00211 0.00000 0.04996 0.05002 0.53712 D19 1.60541 0.00131 0.00000 0.02015 0.01978 1.62519 D20 -0.33687 0.00077 0.00000 0.01768 0.01751 -0.31936 D21 -2.95211 -0.00018 0.00000 0.02074 0.02040 -2.93171 D22 0.15693 0.00076 0.00000 -0.04244 -0.04257 0.11436 D23 2.28044 -0.00035 0.00000 -0.05312 -0.05317 2.22728 D24 -1.97498 -0.00142 0.00000 -0.06506 -0.06499 -2.03997 D25 2.33539 0.00122 0.00000 -0.03010 -0.03025 2.30514 D26 -1.82428 0.00011 0.00000 -0.04078 -0.04084 -1.86512 D27 0.20349 -0.00096 0.00000 -0.05272 -0.05266 0.15082 D28 -1.92089 0.00073 0.00000 -0.04384 -0.04395 -1.96484 D29 0.20262 -0.00038 0.00000 -0.05452 -0.05454 0.14808 D30 2.23039 -0.00145 0.00000 -0.06646 -0.06637 2.16402 D31 1.05819 0.00135 0.00000 0.02370 0.02353 1.08172 D32 -1.70699 0.00113 0.00000 0.02034 0.02029 -1.68670 D33 -0.68225 0.00195 0.00000 0.01836 0.01835 -0.66389 D34 2.83577 0.00172 0.00000 0.01501 0.01512 2.85088 D35 2.99753 0.00102 0.00000 0.01473 0.01470 3.01224 D36 0.23236 0.00079 0.00000 0.01137 0.01147 0.24382 D37 -1.20727 0.00347 0.00000 0.03312 0.03333 -1.17395 D38 0.56668 -0.00004 0.00000 -0.00483 -0.00498 0.56170 D39 -3.10377 0.00127 0.00000 0.01111 0.01118 -3.09259 D40 1.56367 0.00276 0.00000 0.02967 0.02988 1.59354 D41 -2.94556 -0.00076 0.00000 -0.00828 -0.00844 -2.95400 D42 -0.33283 0.00055 0.00000 0.00766 0.00773 -0.32510 Item Value Threshold Converged? Maximum Force 0.013450 0.000450 NO RMS Force 0.002913 0.000300 NO Maximum Displacement 0.131397 0.001800 NO RMS Displacement 0.035171 0.001200 NO Predicted change in Energy=-1.842646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838975 -2.242982 1.437299 2 6 0 -0.548438 -0.927755 1.769014 3 6 0 -0.679846 0.080770 0.838162 4 6 0 0.869896 -0.351270 -0.557527 5 6 0 1.359281 -1.570520 -0.121397 6 6 0 0.577606 -2.706637 -0.081721 7 1 0 -0.641841 -3.027210 2.144030 8 1 0 0.058436 -0.747956 2.640069 9 1 0 2.233712 -1.550457 0.507156 10 1 0 -0.196036 -2.831741 -0.816893 11 1 0 0.980971 -3.623427 0.305425 12 1 0 -1.653555 -2.440243 0.765641 13 1 0 -0.448362 1.098207 1.091691 14 1 0 -1.434527 -0.029316 0.080623 15 1 0 0.184387 -0.319356 -1.383968 16 1 0 1.486089 0.522500 -0.453785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387179 0.000000 3 C 2.405018 1.378723 0.000000 4 C 3.236996 2.785103 2.129861 0.000000 5 C 2.777420 2.761556 2.793841 1.384297 0.000000 6 C 2.128167 2.803143 3.193275 2.420657 1.379620 7 H 1.073939 2.134730 3.371391 4.091994 3.355383 8 H 2.118278 1.076737 2.116297 3.322716 3.161408 9 H 3.284229 3.117756 3.355486 2.105135 1.077085 10 H 2.416897 3.230520 3.384672 2.712235 2.119765 11 H 2.549308 3.427511 4.094289 3.385858 2.130663 12 H 1.074047 2.125008 2.703494 3.533042 3.258900 13 H 3.381651 2.138528 1.073796 2.560997 3.444017 14 H 2.663751 2.107845 1.074956 2.412728 3.197106 15 H 3.564709 3.293702 2.417615 1.074219 2.130697 16 H 4.077991 3.344156 2.560377 1.074211 2.123039 6 7 8 9 10 6 C 0.000000 7 H 2.558082 0.000000 8 H 3.393244 2.435455 0.000000 9 H 2.103857 3.623391 3.150420 0.000000 10 H 1.074547 3.000669 4.044441 3.049339 0.000000 11 H 1.073820 2.523779 3.817062 2.430486 1.808786 12 H 2.401471 1.807775 3.050939 3.996170 2.186789 13 H 4.111732 4.261914 2.462242 3.814527 4.376168 14 H 3.353070 3.724697 3.048958 3.993968 3.192645 15 H 2.747650 4.523483 4.048757 3.048228 2.603531 16 H 3.375070 4.886427 3.636507 2.404059 3.769924 11 12 13 14 15 11 H 0.000000 12 H 2.924457 0.000000 13 H 4.995501 3.752256 0.000000 14 H 4.336220 2.515908 1.807232 0.000000 15 H 3.795455 3.535111 2.922112 2.202279 0.000000 16 H 4.245027 4.485779 2.542054 3.019949 1.807869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103212 1.178759 -0.136078 2 6 0 1.380420 -0.061218 0.420590 3 6 0 1.020044 -1.223048 -0.228376 4 6 0 -1.107227 -1.185997 -0.130122 5 6 0 -1.378523 0.058567 0.411853 6 6 0 -1.022592 1.231458 -0.221386 7 1 0 1.305457 2.072192 0.424474 8 1 0 1.594232 -0.106015 1.474933 9 1 0 -1.549240 0.103096 1.474390 10 1 0 -1.015824 1.261405 -1.295495 11 1 0 -1.210291 2.176593 0.252511 12 1 0 1.168704 1.294720 -1.201837 13 1 0 1.227668 -2.183353 0.204919 14 1 0 1.000989 -1.213548 -1.303121 15 1 0 -1.195117 -1.333822 -1.190485 16 1 0 -1.298578 -2.062401 0.460835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5312862 3.7927306 2.3968413 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1665660995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997381 -0.000775 0.000189 -0.072326 Ang= -8.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602063485 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002338098 0.003153653 0.000994026 2 6 -0.006501802 -0.004466173 0.003009515 3 6 -0.000992861 0.000358659 -0.001069048 4 6 0.001368414 -0.001310059 0.001036448 5 6 0.002698548 0.001801954 -0.002841021 6 6 -0.000676784 0.000295580 -0.000066015 7 1 -0.001110461 0.000671499 0.001073611 8 1 0.001418185 -0.000015374 -0.001946086 9 1 -0.000809098 -0.000281508 0.000454515 10 1 0.000673305 -0.000113020 -0.000582726 11 1 0.000547156 0.000258159 -0.000101376 12 1 0.000367840 0.000202143 -0.000359918 13 1 0.001263647 -0.000596184 0.000840357 14 1 -0.000065279 0.000849583 0.000116786 15 1 -0.001029652 -0.000620224 0.000983905 16 1 0.000510743 -0.000188689 -0.001542974 ------------------------------------------------------------------- Cartesian Forces: Max 0.006501802 RMS 0.001666459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004185890 RMS 0.000819039 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.19749 -0.00601 0.01361 0.01754 0.01819 Eigenvalues --- 0.02097 0.02483 0.02809 0.03147 0.04165 Eigenvalues --- 0.04309 0.05435 0.05664 0.05915 0.05972 Eigenvalues --- 0.06281 0.06571 0.07173 0.07305 0.07582 Eigenvalues --- 0.08248 0.09475 0.10378 0.12378 0.15661 Eigenvalues --- 0.16972 0.20710 0.30373 0.33986 0.36116 Eigenvalues --- 0.38015 0.38179 0.38244 0.38545 0.38732 Eigenvalues --- 0.38799 0.38941 0.38962 0.41583 0.44291 Eigenvalues --- 0.45109 0.540571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59779 -0.54080 -0.23959 -0.21931 0.21735 R1 D42 D35 D17 D39 1 0.20046 -0.11333 -0.10959 0.10831 -0.10525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06494 0.20046 -0.00058 -0.19749 2 R2 -0.57941 -0.54080 -0.00202 -0.00601 3 R3 0.00416 -0.00220 0.00035 0.01361 4 R4 0.00345 -0.00257 -0.00014 0.01754 5 R5 -0.06379 -0.21931 -0.00073 0.01819 6 R6 0.00000 0.00197 0.00020 0.02097 7 R7 0.57893 0.59779 0.00032 0.02483 8 R8 -0.00416 0.00107 -0.00026 0.02809 9 R9 -0.00346 0.00267 -0.00043 0.03147 10 R10 -0.06559 -0.23959 0.00076 0.04165 11 R11 -0.00346 0.00287 -0.00029 0.04309 12 R12 -0.00416 0.00099 0.00009 0.05435 13 R13 0.06442 0.21735 -0.00012 0.05664 14 R14 0.00000 0.00405 0.00031 0.05915 15 R15 0.00345 -0.00221 0.00077 0.05972 16 R16 0.00416 -0.00211 0.00002 0.06281 17 A1 0.10774 0.08801 0.00038 0.06571 18 A2 -0.04412 -0.02019 0.00014 0.07173 19 A3 -0.02216 -0.03706 0.00012 0.07305 20 A4 0.04495 -0.02036 0.00001 0.07582 21 A5 0.01000 0.04780 0.00018 0.08248 22 A6 -0.01804 -0.00232 0.00028 0.09475 23 A7 -0.00613 -0.01317 -0.00028 0.10378 24 A8 -0.00748 -0.00446 -0.00009 0.12378 25 A9 0.01358 0.01231 0.00097 0.15661 26 A10 -0.10739 -0.08374 0.00269 0.16972 27 A11 0.04744 0.03936 -0.00143 0.20710 28 A12 0.01840 0.03473 0.00080 0.30373 29 A13 -0.04493 -0.01766 0.00199 0.33986 30 A14 -0.01020 -0.02235 -0.00008 0.36116 31 A15 0.01825 -0.01105 -0.00001 0.38015 32 A16 -0.10839 -0.09890 0.00004 0.38179 33 A17 -0.00836 -0.00743 -0.00007 0.38244 34 A18 -0.04666 -0.00565 0.00006 0.38545 35 A19 0.02285 0.03493 -0.00026 0.38732 36 A20 0.04397 0.03268 0.00009 0.38799 37 A21 0.01849 -0.00897 0.00000 0.38941 38 A22 0.00603 0.00865 0.00006 0.38962 39 A23 0.00686 -0.00548 0.00126 0.41583 40 A24 -0.01291 -0.00539 0.00148 0.44291 41 A25 0.10833 0.09809 -0.00326 0.45109 42 A26 0.00766 0.03401 -0.00474 0.54057 43 A27 0.04660 0.00671 0.000001000.00000 44 A28 -0.01795 -0.03296 0.000001000.00000 45 A29 -0.04585 -0.03949 0.000001000.00000 46 A30 -0.01765 0.00365 0.000001000.00000 47 D1 0.05580 0.04604 0.000001000.00000 48 D2 0.05337 0.06193 0.000001000.00000 49 D3 0.16702 0.07321 0.000001000.00000 50 D4 0.16459 0.08911 0.000001000.00000 51 D5 -0.01295 -0.05092 0.000001000.00000 52 D6 -0.01537 -0.03503 0.000001000.00000 53 D7 0.00470 -0.00379 0.000001000.00000 54 D8 0.00274 0.00424 0.000001000.00000 55 D9 0.01332 -0.00774 0.000001000.00000 56 D10 -0.00915 -0.00808 0.000001000.00000 57 D11 -0.01111 -0.00006 0.000001000.00000 58 D12 -0.00053 -0.01204 0.000001000.00000 59 D13 0.00212 -0.01401 0.000001000.00000 60 D14 0.00016 -0.00598 0.000001000.00000 61 D15 0.01074 -0.01796 0.000001000.00000 62 D16 0.05396 0.04367 0.000001000.00000 63 D17 0.16641 0.10831 0.000001000.00000 64 D18 -0.01362 -0.01949 0.000001000.00000 65 D19 0.05254 0.02461 0.000001000.00000 66 D20 0.16499 0.08925 0.000001000.00000 67 D21 -0.01504 -0.03855 0.000001000.00000 68 D22 -0.00285 0.00043 0.000001000.00000 69 D23 -0.00116 0.01674 0.000001000.00000 70 D24 0.00987 0.00509 0.000001000.00000 71 D25 -0.01272 0.00267 0.000001000.00000 72 D26 -0.01102 0.01897 0.000001000.00000 73 D27 0.00001 0.00733 0.000001000.00000 74 D28 -0.00184 -0.01592 0.000001000.00000 75 D29 -0.00014 0.00038 0.000001000.00000 76 D30 0.01089 -0.01127 0.000001000.00000 77 D31 -0.05617 -0.05057 0.000001000.00000 78 D32 -0.05341 -0.04251 0.000001000.00000 79 D33 0.01318 0.00768 0.000001000.00000 80 D34 0.01594 0.01573 0.000001000.00000 81 D35 -0.16694 -0.10959 0.000001000.00000 82 D36 -0.16418 -0.10154 0.000001000.00000 83 D37 -0.05309 -0.04632 0.000001000.00000 84 D38 0.01507 0.04220 0.000001000.00000 85 D39 -0.16572 -0.10525 0.000001000.00000 86 D40 -0.05187 -0.05440 0.000001000.00000 87 D41 0.01629 0.03411 0.000001000.00000 88 D42 -0.16449 -0.11333 0.000001000.00000 RFO step: Lambda0=1.698988240D-06 Lambda=-6.64639936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09233832 RMS(Int)= 0.00387014 Iteration 2 RMS(Cart)= 0.00471668 RMS(Int)= 0.00106501 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00106500 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62139 -0.00419 0.00000 -0.03042 -0.03010 2.59129 R2 4.02165 0.00237 0.00000 -0.04685 -0.04622 3.97543 R3 2.02945 0.00001 0.00000 0.00107 0.00107 2.03052 R4 2.02966 -0.00009 0.00000 0.00033 0.00033 2.02999 R5 2.60541 0.00088 0.00000 0.02456 0.02419 2.62959 R6 2.03474 -0.00078 0.00000 0.00230 0.00230 2.03704 R7 4.02485 0.00182 0.00000 -0.04233 -0.04297 3.98188 R8 2.02918 -0.00009 0.00000 0.00034 0.00034 2.02952 R9 2.03137 -0.00012 0.00000 -0.00090 -0.00090 2.03048 R10 2.61594 -0.00196 0.00000 -0.01882 -0.01874 2.59720 R11 2.02998 -0.00012 0.00000 -0.00110 -0.00110 2.02888 R12 2.02996 -0.00001 0.00000 -0.00038 -0.00038 2.02958 R13 2.60710 -0.00001 0.00000 0.01920 0.01920 2.62631 R14 2.03540 -0.00040 0.00000 0.00251 0.00251 2.03790 R15 2.03060 -0.00007 0.00000 -0.00129 -0.00129 2.02931 R16 2.02923 -0.00005 0.00000 0.00053 0.00053 2.02976 A1 1.81093 0.00024 0.00000 0.01030 0.00801 1.81894 A2 2.09041 -0.00067 0.00000 -0.00378 -0.00348 2.08693 A3 2.07433 0.00005 0.00000 -0.00352 -0.00362 2.07071 A4 1.76036 0.00119 0.00000 -0.00584 -0.00447 1.75589 A5 1.58926 -0.00059 0.00000 0.02362 0.02392 1.61318 A6 2.00053 0.00020 0.00000 -0.00681 -0.00704 1.99349 A7 2.10847 -0.00001 0.00000 -0.00911 -0.01175 2.09672 A8 2.05988 0.00026 0.00000 0.01003 0.01081 2.07070 A9 2.06889 -0.00062 0.00000 -0.01161 -0.01075 2.05815 A10 1.79742 0.00076 0.00000 0.05194 0.04730 1.84472 A11 2.10964 -0.00029 0.00000 -0.02804 -0.02738 2.08226 A12 2.05759 -0.00007 0.00000 0.00953 0.00920 2.06679 A13 1.76202 -0.00048 0.00000 -0.00065 0.00189 1.76391 A14 1.59906 -0.00012 0.00000 -0.00864 -0.00773 1.59133 A15 1.99848 0.00028 0.00000 -0.00342 -0.00397 1.99451 A16 1.80230 0.00030 0.00000 -0.00051 -0.00445 1.79785 A17 1.60459 -0.00131 0.00000 -0.00244 -0.00190 1.60269 A18 1.76104 0.00125 0.00000 -0.01482 -0.01247 1.74857 A19 2.08766 0.00046 0.00000 -0.00962 -0.00913 2.07853 A20 2.07511 -0.00072 0.00000 0.01612 0.01646 2.09157 A21 2.00005 0.00015 0.00000 0.00186 0.00152 2.00157 A22 2.13421 -0.00073 0.00000 -0.04239 -0.04374 2.09046 A23 2.04256 0.00056 0.00000 0.02912 0.02976 2.07233 A24 2.04715 -0.00007 0.00000 0.00991 0.01026 2.05741 A25 1.79082 0.00085 0.00000 0.03963 0.03690 1.82772 A26 1.60527 0.00000 0.00000 0.01870 0.01945 1.62473 A27 1.75047 0.00018 0.00000 -0.00650 -0.00502 1.74545 A28 2.07616 -0.00022 0.00000 -0.00366 -0.00444 2.07172 A29 2.09510 -0.00049 0.00000 -0.01990 -0.01970 2.07540 A30 2.00172 0.00020 0.00000 -0.00187 -0.00237 1.99935 D1 1.09666 -0.00112 0.00000 0.00290 0.00158 1.09823 D2 -1.71934 0.00030 0.00000 0.04168 0.04138 -1.67795 D3 3.03956 0.00022 0.00000 0.00108 -0.00005 3.03951 D4 0.22356 0.00164 0.00000 0.03985 0.03976 0.26332 D5 -0.63138 -0.00058 0.00000 -0.03017 -0.03051 -0.66188 D6 2.83581 0.00084 0.00000 0.00861 0.00930 2.84511 D7 0.08478 -0.00001 0.00000 -0.11198 -0.11185 -0.02707 D8 -2.01435 0.00007 0.00000 -0.12015 -0.12038 -2.13473 D9 2.25237 -0.00017 0.00000 -0.12150 -0.12154 2.13083 D10 -2.08951 0.00011 0.00000 -0.10944 -0.10928 -2.19879 D11 2.09455 0.00019 0.00000 -0.11761 -0.11781 1.97674 D12 0.07808 -0.00004 0.00000 -0.11896 -0.11897 -0.04089 D13 2.18077 -0.00010 0.00000 -0.10704 -0.10686 2.07391 D14 0.08165 -0.00002 0.00000 -0.11521 -0.11540 -0.03375 D15 -1.93482 -0.00025 0.00000 -0.11656 -0.11656 -2.05138 D16 -1.18917 0.00071 0.00000 0.11516 0.11574 -1.07343 D17 -3.13372 0.00090 0.00000 0.09145 0.09285 -3.04087 D18 0.53712 0.00098 0.00000 0.13772 0.13748 0.67459 D19 1.62519 -0.00055 0.00000 0.08013 0.08015 1.70533 D20 -0.31936 -0.00036 0.00000 0.05642 0.05726 -0.26211 D21 -2.93171 -0.00028 0.00000 0.10269 0.10188 -2.82983 D22 0.11436 -0.00066 0.00000 -0.16941 -0.16991 -0.05555 D23 2.22728 -0.00051 0.00000 -0.18026 -0.18076 2.04651 D24 -2.03997 -0.00050 0.00000 -0.18083 -0.18119 -2.22116 D25 2.30514 -0.00088 0.00000 -0.17969 -0.17975 2.12540 D26 -1.86512 -0.00073 0.00000 -0.19054 -0.19061 -2.05573 D27 0.15082 -0.00072 0.00000 -0.19111 -0.19103 -0.04021 D28 -1.96484 -0.00068 0.00000 -0.18525 -0.18535 -2.15019 D29 0.14808 -0.00053 0.00000 -0.19610 -0.19621 -0.04813 D30 2.16402 -0.00052 0.00000 -0.19667 -0.19663 1.96739 D31 1.08172 -0.00109 0.00000 0.06350 0.06166 1.14337 D32 -1.68670 -0.00037 0.00000 0.07073 0.06995 -1.61675 D33 -0.66389 0.00014 0.00000 0.07001 0.06970 -0.59419 D34 2.85088 0.00086 0.00000 0.07725 0.07799 2.92887 D35 3.01224 0.00032 0.00000 0.05231 0.05072 3.06296 D36 0.24382 0.00104 0.00000 0.05954 0.05901 0.30283 D37 -1.17395 0.00067 0.00000 0.05244 0.05297 -1.12098 D38 0.56170 0.00111 0.00000 0.09717 0.09702 0.65872 D39 -3.09259 0.00008 0.00000 0.04180 0.04287 -3.04971 D40 1.59354 0.00007 0.00000 0.04901 0.04881 1.64236 D41 -2.95400 0.00051 0.00000 0.09374 0.09287 -2.86113 D42 -0.32510 -0.00052 0.00000 0.03838 0.03871 -0.28638 Item Value Threshold Converged? Maximum Force 0.004186 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.294642 0.001800 NO RMS Displacement 0.091669 0.001200 NO Predicted change in Energy=-3.220269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872791 -2.237174 1.384780 2 6 0 -0.574519 -0.960221 1.785718 3 6 0 -0.617908 0.087324 0.870788 4 6 0 0.819246 -0.378798 -0.597980 5 6 0 1.381566 -1.539545 -0.123242 6 6 0 0.611783 -2.693238 -0.034244 7 1 0 -0.745584 -3.052441 2.073051 8 1 0 0.006649 -0.822884 2.683140 9 1 0 2.264816 -1.473910 0.492011 10 1 0 -0.106459 -2.894837 -0.806685 11 1 0 1.039060 -3.569030 0.417549 12 1 0 -1.663184 -2.381643 0.671784 13 1 0 -0.292444 1.064605 1.174801 14 1 0 -1.400900 0.091494 0.134978 15 1 0 0.068407 -0.437425 -1.363162 16 1 0 1.391060 0.530334 -0.599467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371250 0.000000 3 C 2.394253 1.391522 0.000000 4 C 3.201232 2.821817 2.107121 0.000000 5 C 2.800525 2.793925 2.762734 1.374378 0.000000 6 C 2.103707 2.779015 3.172184 2.391123 1.389782 7 H 1.074504 2.118775 3.364501 4.090411 3.411352 8 H 2.111722 1.077954 2.122068 3.409292 3.206210 9 H 3.350251 3.162179 3.300155 2.115898 1.078413 10 H 2.412945 3.268390 3.459592 2.689040 2.125589 11 H 2.522806 3.358781 4.039789 3.355175 2.128045 12 H 1.074224 2.108668 2.688495 3.433095 3.257560 13 H 3.358964 2.133708 1.073978 2.542050 3.356907 14 H 2.695107 2.124608 1.074482 2.384838 3.235597 15 H 3.417036 3.256090 2.395188 1.073639 2.115764 16 H 4.089176 3.431380 2.528608 1.074009 2.123978 6 7 8 9 10 6 C 0.000000 7 H 2.532225 0.000000 8 H 3.353891 2.430841 0.000000 9 H 2.120429 3.748860 3.213129 0.000000 10 H 1.073862 2.954014 4.060131 3.054273 0.000000 11 H 1.074101 2.488474 3.706763 2.428487 1.807070 12 H 2.402300 1.804303 3.043621 4.035527 2.207404 13 H 4.049790 4.238190 2.434576 3.667402 4.431485 14 H 3.440097 3.750986 3.051298 4.001930 3.388286 15 H 2.673944 4.394138 4.065090 3.056171 2.525691 16 H 3.364249 4.954178 3.810946 2.443721 3.743968 11 12 13 14 15 11 H 0.000000 12 H 2.962541 0.000000 13 H 4.880257 3.742804 0.000000 14 H 4.408253 2.544280 1.804675 0.000000 15 H 3.730958 3.304451 2.971122 2.164034 0.000000 16 H 4.238280 4.407277 2.503529 2.920108 1.808093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169362 1.086776 -0.198303 2 6 0 1.399839 -0.121035 0.408657 3 6 0 0.914309 -1.293577 -0.162076 4 6 0 -1.182217 -1.085309 -0.196164 5 6 0 -1.383451 0.121589 0.429789 6 6 0 -0.924053 1.291607 -0.163089 7 1 0 1.465145 1.993743 0.296148 8 1 0 1.642370 -0.133601 1.458897 9 1 0 -1.559670 0.130843 1.493666 10 1 0 -0.990599 1.389475 -1.230410 11 1 0 -1.012062 2.216291 0.376268 12 1 0 1.202142 1.138695 -1.270770 13 1 0 1.020744 -2.220438 0.369930 14 1 0 0.944080 -1.392161 -1.231611 15 1 0 -1.203319 -1.126950 -1.268788 16 1 0 -1.471560 -1.996199 0.293790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893638 3.7907964 2.4115706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6821590599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999433 0.000272 -0.001400 0.033638 Ang= 3.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.601557281 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002983153 -0.012267797 0.000050452 2 6 0.002843870 0.017333526 -0.004011506 3 6 -0.003503031 0.000027691 0.008023082 4 6 0.001288284 0.008120355 0.000756529 5 6 -0.004260131 -0.011141611 0.000599514 6 6 0.007753815 -0.000724826 0.001586922 7 1 -0.001215575 0.000088294 0.000520427 8 1 0.001682548 -0.001129182 -0.002795134 9 1 -0.002331221 0.000953619 -0.000659419 10 1 -0.001188701 0.000707865 0.000546456 11 1 0.000320130 -0.001047465 -0.001397910 12 1 0.000997101 -0.000291363 -0.001644180 13 1 -0.000903321 0.000546942 0.000717268 14 1 0.000532458 -0.000556391 -0.000529562 15 1 0.000544591 -0.000658372 -0.000669549 16 1 0.000422336 0.000038715 -0.001093390 ------------------------------------------------------------------- Cartesian Forces: Max 0.017333526 RMS 0.004255668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013297952 RMS 0.002356740 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.19775 0.00281 0.00918 0.01494 0.01848 Eigenvalues --- 0.02055 0.02547 0.02940 0.03141 0.04178 Eigenvalues --- 0.04293 0.05317 0.05651 0.05758 0.05941 Eigenvalues --- 0.06245 0.06524 0.07226 0.07248 0.07565 Eigenvalues --- 0.08239 0.09525 0.10423 0.12216 0.15467 Eigenvalues --- 0.17330 0.20469 0.30383 0.33548 0.36120 Eigenvalues --- 0.38015 0.38184 0.38243 0.38544 0.38732 Eigenvalues --- 0.38800 0.38941 0.38963 0.41564 0.43778 Eigenvalues --- 0.46311 0.528811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60064 -0.53875 -0.23776 -0.22080 0.21567 R1 D17 D42 D35 D39 1 0.20048 0.11168 -0.11064 -0.10720 -0.10489 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06447 0.20048 0.00205 -0.19775 2 R2 -0.57894 -0.53875 0.00051 0.00281 3 R3 0.00416 -0.00212 0.00078 0.00918 4 R4 0.00346 -0.00253 -0.00201 0.01494 5 R5 -0.06598 -0.22080 -0.00147 0.01848 6 R6 0.00000 0.00100 0.00004 0.02055 7 R7 0.57903 0.60064 0.00070 0.02547 8 R8 -0.00416 0.00108 -0.00157 0.02940 9 R9 -0.00346 0.00241 0.00062 0.03141 10 R10 -0.06313 -0.23776 -0.00158 0.04178 11 R11 -0.00346 0.00264 0.00032 0.04293 12 R12 -0.00416 0.00103 0.00006 0.05317 13 R13 0.06475 0.21567 0.00004 0.05651 14 R14 0.00000 0.00340 -0.00037 0.05758 15 R15 0.00346 -0.00224 0.00028 0.05941 16 R16 0.00416 -0.00203 0.00147 0.06245 17 A1 0.10777 0.09016 0.00050 0.06524 18 A2 -0.04804 -0.02504 0.00005 0.07226 19 A3 -0.02176 -0.03636 0.00090 0.07248 20 A4 0.04675 -0.01684 0.00025 0.07565 21 A5 0.00889 0.04520 -0.00024 0.08239 22 A6 -0.01947 -0.00301 -0.00154 0.09525 23 A7 0.00073 -0.00455 0.00044 0.10423 24 A8 -0.01029 -0.00765 0.00017 0.12216 25 A9 0.00941 0.00598 0.00164 0.15467 26 A10 -0.10978 -0.08333 -0.00751 0.17330 27 A11 0.04977 0.04014 0.00447 0.20469 28 A12 0.02297 0.03872 -0.00412 0.30383 29 A13 -0.04497 -0.01957 0.00331 0.33548 30 A14 -0.00961 -0.02291 0.00004 0.36120 31 A15 0.01949 -0.00957 -0.00005 0.38015 32 A16 -0.10643 -0.09527 -0.00071 0.38184 33 A17 -0.00994 -0.01287 0.00026 0.38243 34 A18 -0.04578 -0.00256 -0.00052 0.38544 35 A19 0.02010 0.03330 0.00067 0.38732 36 A20 0.04377 0.03127 -0.00038 0.38800 37 A21 0.01783 -0.00880 0.00021 0.38941 38 A22 -0.00088 0.00162 -0.00043 0.38963 39 A23 0.01090 -0.00104 -0.00190 0.41564 40 A24 -0.00988 -0.00250 0.00260 0.43778 41 A25 0.10849 0.09566 0.01833 0.46311 42 A26 0.01048 0.03887 -0.00322 0.52881 43 A27 0.04559 0.00824 0.000001000.00000 44 A28 -0.02552 -0.04055 0.000001000.00000 45 A29 -0.04560 -0.03907 0.000001000.00000 46 A30 -0.02010 0.00149 0.000001000.00000 47 D1 0.05411 0.04058 0.000001000.00000 48 D2 0.05262 0.05831 0.000001000.00000 49 D3 0.16514 0.07094 0.000001000.00000 50 D4 0.16366 0.08868 0.000001000.00000 51 D5 -0.01380 -0.05480 0.000001000.00000 52 D6 -0.01528 -0.03707 0.000001000.00000 53 D7 -0.00142 -0.00884 0.000001000.00000 54 D8 -0.00177 -0.00008 0.000001000.00000 55 D9 0.00994 -0.01140 0.000001000.00000 56 D10 -0.01179 -0.00992 0.000001000.00000 57 D11 -0.01215 -0.00116 0.000001000.00000 58 D12 -0.00043 -0.01248 0.000001000.00000 59 D13 -0.00014 -0.01481 0.000001000.00000 60 D14 -0.00049 -0.00605 0.000001000.00000 61 D15 0.01122 -0.01738 0.000001000.00000 62 D16 0.05574 0.04802 0.000001000.00000 63 D17 0.16560 0.11168 0.000001000.00000 64 D18 -0.01288 -0.01465 0.000001000.00000 65 D19 0.05319 0.02764 0.000001000.00000 66 D20 0.16304 0.09129 0.000001000.00000 67 D21 -0.01543 -0.03504 0.000001000.00000 68 D22 0.00129 -0.00029 0.000001000.00000 69 D23 0.00098 0.01422 0.000001000.00000 70 D24 0.01155 0.00214 0.000001000.00000 71 D25 -0.01198 -0.00073 0.000001000.00000 72 D26 -0.01230 0.01378 0.000001000.00000 73 D27 -0.00172 0.00171 0.000001000.00000 74 D28 0.00071 -0.01794 0.000001000.00000 75 D29 0.00039 -0.00343 0.000001000.00000 76 D30 0.01097 -0.01551 0.000001000.00000 77 D31 -0.05595 -0.05209 0.000001000.00000 78 D32 -0.05426 -0.04598 0.000001000.00000 79 D33 0.01347 0.00976 0.000001000.00000 80 D34 0.01517 0.01587 0.000001000.00000 81 D35 -0.16669 -0.10720 0.000001000.00000 82 D36 -0.16500 -0.10109 0.000001000.00000 83 D37 -0.05772 -0.04788 0.000001000.00000 84 D38 0.01184 0.04216 0.000001000.00000 85 D39 -0.16676 -0.10489 0.000001000.00000 86 D40 -0.05495 -0.05363 0.000001000.00000 87 D41 0.01461 0.03641 0.000001000.00000 88 D42 -0.16399 -0.11064 0.000001000.00000 RFO step: Lambda0=2.122124171D-05 Lambda=-1.99384292D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02596475 RMS(Int)= 0.00043044 Iteration 2 RMS(Cart)= 0.00051718 RMS(Int)= 0.00010978 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59129 0.01330 0.00000 0.02596 0.02612 2.61741 R2 3.97543 0.00059 0.00000 0.00876 0.00882 3.98425 R3 2.03052 0.00012 0.00000 -0.00077 -0.00077 2.02974 R4 2.02999 0.00040 0.00000 0.00096 0.00096 2.03095 R5 2.62959 -0.00577 0.00000 -0.01790 -0.01789 2.61170 R6 2.03704 -0.00156 0.00000 -0.00061 -0.00061 2.03643 R7 3.98188 0.00227 0.00000 0.00628 0.00621 3.98809 R8 2.02952 0.00043 0.00000 0.00052 0.00052 2.03004 R9 2.03048 -0.00003 0.00000 0.00019 0.00019 2.03067 R10 2.59720 0.00733 0.00000 0.01922 0.01919 2.61638 R11 2.02888 0.00013 0.00000 0.00159 0.00159 2.03047 R12 2.02958 0.00026 0.00000 -0.00008 -0.00008 2.02950 R13 2.62631 -0.00333 0.00000 -0.01312 -0.01324 2.61306 R14 2.03790 -0.00223 0.00000 -0.00227 -0.00227 2.03564 R15 2.02931 0.00027 0.00000 0.00135 0.00135 2.03065 R16 2.02976 0.00039 0.00000 -0.00005 -0.00005 2.02971 A1 1.81894 -0.00087 0.00000 -0.01224 -0.01197 1.80697 A2 2.08693 0.00074 0.00000 0.00302 0.00290 2.08983 A3 2.07071 -0.00030 0.00000 0.00117 0.00112 2.07183 A4 1.75589 -0.00006 0.00000 -0.00827 -0.00840 1.74749 A5 1.61318 0.00029 0.00000 0.00721 0.00713 1.62031 A6 1.99349 -0.00011 0.00000 0.00344 0.00347 1.99696 A7 2.09672 0.00585 0.00000 0.02245 0.02227 2.11898 A8 2.07070 -0.00367 0.00000 -0.01976 -0.01964 2.05105 A9 2.05815 -0.00200 0.00000 -0.00576 -0.00568 2.05247 A10 1.84472 -0.00345 0.00000 -0.03340 -0.03343 1.81129 A11 2.08226 -0.00040 0.00000 0.00179 0.00192 2.08419 A12 2.06679 0.00107 0.00000 0.00430 0.00408 2.07087 A13 1.76391 0.00269 0.00000 0.01249 0.01238 1.77629 A14 1.59133 0.00005 0.00000 0.00518 0.00526 1.59659 A15 1.99451 -0.00015 0.00000 0.00377 0.00367 1.99818 A16 1.79785 0.00023 0.00000 0.00562 0.00557 1.80342 A17 1.60269 0.00120 0.00000 0.01840 0.01841 1.62109 A18 1.74857 -0.00022 0.00000 0.00212 0.00228 1.75085 A19 2.07853 -0.00153 0.00000 -0.01782 -0.01782 2.06071 A20 2.09157 0.00096 0.00000 0.00200 0.00179 2.09336 A21 2.00157 -0.00006 0.00000 0.00290 0.00274 2.00431 A22 2.09046 0.00646 0.00000 0.01734 0.01752 2.10798 A23 2.07233 -0.00426 0.00000 -0.01760 -0.01766 2.05467 A24 2.05741 -0.00196 0.00000 -0.00451 -0.00469 2.05273 A25 1.82772 -0.00261 0.00000 -0.01842 -0.01855 1.80917 A26 1.62473 -0.00104 0.00000 -0.01276 -0.01276 1.61197 A27 1.74545 0.00285 0.00000 0.00633 0.00643 1.75188 A28 2.07172 0.00075 0.00000 -0.00186 -0.00211 2.06961 A29 2.07540 0.00004 0.00000 0.01601 0.01598 2.09138 A30 1.99935 -0.00031 0.00000 -0.00104 -0.00109 1.99826 D1 1.09823 0.00173 0.00000 0.02821 0.02825 1.12648 D2 -1.67795 0.00161 0.00000 0.03892 0.03890 -1.63906 D3 3.03951 0.00140 0.00000 0.01069 0.01076 3.05027 D4 0.26332 0.00128 0.00000 0.02141 0.02141 0.28474 D5 -0.66188 0.00202 0.00000 0.02657 0.02657 -0.63531 D6 2.84511 0.00189 0.00000 0.03728 0.03722 2.88233 D7 -0.02707 0.00064 0.00000 0.02024 0.02044 -0.00662 D8 -2.13473 0.00077 0.00000 0.03055 0.03055 -2.10418 D9 2.13083 0.00091 0.00000 0.03353 0.03361 2.16443 D10 -2.19879 0.00020 0.00000 0.02540 0.02548 -2.17331 D11 1.97674 0.00033 0.00000 0.03571 0.03558 2.01232 D12 -0.04089 0.00047 0.00000 0.03869 0.03864 -0.00225 D13 2.07391 0.00025 0.00000 0.02135 0.02148 2.09539 D14 -0.03375 0.00038 0.00000 0.03166 0.03158 -0.00217 D15 -2.05138 0.00052 0.00000 0.03464 0.03464 -2.01674 D16 -1.07343 0.00104 0.00000 -0.03756 -0.03764 -1.11107 D17 -3.04087 0.00035 0.00000 -0.03011 -0.03021 -3.07108 D18 0.67459 -0.00057 0.00000 -0.04975 -0.04985 0.62474 D19 1.70533 0.00080 0.00000 -0.05113 -0.05115 1.65418 D20 -0.26211 0.00012 0.00000 -0.04368 -0.04372 -0.30583 D21 -2.82983 -0.00080 0.00000 -0.06332 -0.06337 -2.89320 D22 -0.05555 0.00173 0.00000 0.03013 0.02988 -0.02567 D23 2.04651 0.00052 0.00000 0.01783 0.01773 2.06425 D24 -2.22116 0.00069 0.00000 0.02499 0.02490 -2.19626 D25 2.12540 0.00106 0.00000 0.02360 0.02341 2.14880 D26 -2.05573 -0.00015 0.00000 0.01130 0.01126 -2.04447 D27 -0.04021 0.00002 0.00000 0.01847 0.01842 -0.02178 D28 -2.15019 0.00122 0.00000 0.03006 0.02991 -2.12028 D29 -0.04813 0.00002 0.00000 0.01776 0.01775 -0.03037 D30 1.96739 0.00018 0.00000 0.02493 0.02492 1.99231 D31 1.14337 0.00102 0.00000 0.00302 0.00277 1.14614 D32 -1.61675 0.00078 0.00000 0.01792 0.01771 -1.59904 D33 -0.59419 -0.00004 0.00000 -0.01643 -0.01643 -0.61062 D34 2.92887 -0.00028 0.00000 -0.00153 -0.00149 2.92738 D35 3.06296 0.00134 0.00000 0.01046 0.01031 3.07327 D36 0.30283 0.00110 0.00000 0.02536 0.02525 0.32809 D37 -1.12098 0.00198 0.00000 -0.01031 -0.01042 -1.13140 D38 0.65872 -0.00059 0.00000 -0.03772 -0.03772 0.62100 D39 -3.04971 0.00021 0.00000 -0.01330 -0.01321 -3.06292 D40 1.64236 0.00170 0.00000 -0.02796 -0.02814 1.61421 D41 -2.86113 -0.00087 0.00000 -0.05537 -0.05544 -2.91657 D42 -0.28638 -0.00007 0.00000 -0.03095 -0.03093 -0.31731 Item Value Threshold Converged? Maximum Force 0.013298 0.000450 NO RMS Force 0.002357 0.000300 NO Maximum Displacement 0.104687 0.001800 NO RMS Displacement 0.026083 0.001200 NO Predicted change in Energy=-1.032016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868674 -2.243107 1.387051 2 6 0 -0.561063 -0.946480 1.764624 3 6 0 -0.636719 0.102086 0.867487 4 6 0 0.821702 -0.370926 -0.582713 5 6 0 1.370175 -1.551278 -0.110620 6 6 0 0.612078 -2.705607 -0.040785 7 1 0 -0.720315 -3.049485 2.080898 8 1 0 0.062047 -0.815648 2.634053 9 1 0 2.234003 -1.481799 0.529192 10 1 0 -0.119832 -2.887046 -0.806357 11 1 0 1.030233 -3.593822 0.394942 12 1 0 -1.668726 -2.400893 0.687003 13 1 0 -0.328578 1.083814 1.176159 14 1 0 -1.415896 0.091913 0.127548 15 1 0 0.095324 -0.431150 -1.372179 16 1 0 1.403041 0.532037 -0.572483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385073 0.000000 3 C 2.413231 1.382053 0.000000 4 C 3.200376 2.784474 2.110406 0.000000 5 C 2.781024 2.758986 2.778117 1.384531 0.000000 6 C 2.108376 2.780340 3.204309 2.405902 1.382774 7 H 1.074094 2.132608 3.378129 4.080113 3.378983 8 H 2.111610 1.077632 2.109802 3.335032 3.128192 9 H 3.307888 3.102459 3.296086 2.113046 1.077212 10 H 2.405506 3.251219 3.464655 2.695805 2.118595 11 H 2.532698 3.378857 4.081883 3.374367 2.131464 12 H 1.074731 2.122146 2.713396 3.454733 3.254684 13 H 3.377068 2.126602 1.074253 2.555982 3.388994 14 H 2.708896 2.118730 1.074583 2.392810 3.243300 15 H 3.438871 3.245912 2.415850 1.074481 2.114583 16 H 4.086795 3.392019 2.533574 1.073965 2.134151 6 7 8 9 10 6 C 0.000000 7 H 2.528846 0.000000 8 H 3.321030 2.430658 0.000000 9 H 2.110266 3.686927 3.097029 0.000000 10 H 1.074576 2.953508 4.019974 3.049418 0.000000 11 H 1.074075 2.490617 3.697195 2.434692 1.807015 12 H 2.413419 1.806404 3.049522 4.012596 2.205797 13 H 4.089683 4.249255 2.426108 3.683444 4.443160 14 H 3.459354 3.764012 3.048040 3.994953 3.380259 15 H 2.685665 4.409613 4.024778 3.048446 2.529401 16 H 3.375006 4.937243 3.727787 2.441254 3.750195 11 12 13 14 15 11 H 0.000000 12 H 2.965259 0.000000 13 H 4.933249 3.765429 0.000000 14 H 4.431669 2.567293 1.807129 0.000000 15 H 3.741559 3.351416 2.994802 2.192387 0.000000 16 H 4.254128 4.429914 2.522046 2.937714 1.810349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044715 1.211362 -0.188240 2 6 0 1.381532 0.009215 0.411613 3 6 0 1.060505 -1.201762 -0.171951 4 6 0 -1.049832 -1.208407 -0.187686 5 6 0 -1.377356 -0.010370 0.424165 6 6 0 -1.063550 1.197402 -0.171549 7 1 0 1.231495 2.134873 0.327433 8 1 0 1.569758 0.017760 1.472645 9 1 0 -1.527022 -0.016948 1.490909 10 1 0 -1.116748 1.271677 -1.242234 11 1 0 -1.258962 2.116468 0.348805 12 1 0 1.088946 1.283940 -1.259605 13 1 0 1.278683 -2.114052 0.351638 14 1 0 1.096465 -1.283287 -1.242834 15 1 0 -1.095704 -1.257574 -1.260060 16 1 0 -1.242991 -2.137497 0.315188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379879 3.8276393 2.4119471 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5800047435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998606 -0.000286 0.001589 -0.052755 Ang= -6.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602481377 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115503 0.001978447 0.001797713 2 6 -0.002208014 -0.001831062 0.001696314 3 6 -0.002703522 0.000264280 0.001297404 4 6 0.003524072 -0.002319089 0.000330665 5 6 -0.000490715 0.001487656 -0.001758181 6 6 0.001045489 -0.000840330 -0.000514184 7 1 -0.000995881 0.000775431 0.001094457 8 1 0.000263936 -0.000304653 -0.001330999 9 1 -0.000379856 0.000044008 -0.000808345 10 1 -0.000124683 0.000019212 0.000082840 11 1 0.000775879 0.000125841 -0.000546632 12 1 0.000851079 0.000049058 -0.000864345 13 1 0.000250030 -0.000069710 -0.000212409 14 1 -0.000005855 0.000030418 -0.000034790 15 1 -0.000437858 0.000997523 0.000238233 16 1 0.000520396 -0.000407030 -0.000467744 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524072 RMS 0.001143767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002860632 RMS 0.000731258 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19801 0.00077 0.01133 0.01677 0.01793 Eigenvalues --- 0.02056 0.02567 0.03002 0.03142 0.04194 Eigenvalues --- 0.04333 0.05301 0.05654 0.05754 0.05976 Eigenvalues --- 0.06283 0.06520 0.07236 0.07262 0.07581 Eigenvalues --- 0.08238 0.09516 0.10507 0.12196 0.15540 Eigenvalues --- 0.17452 0.20671 0.30460 0.33469 0.36122 Eigenvalues --- 0.38015 0.38185 0.38244 0.38547 0.38733 Eigenvalues --- 0.38801 0.38942 0.38964 0.41598 0.43689 Eigenvalues --- 0.46482 0.527911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60215 -0.53636 -0.23825 -0.22078 0.21494 R1 D42 D17 D35 D39 1 0.20139 -0.11163 0.11068 -0.10748 -0.10663 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06485 0.20139 0.00048 -0.19801 2 R2 -0.57983 -0.53636 0.00124 0.00077 3 R3 0.00415 -0.00212 -0.00027 0.01133 4 R4 0.00345 -0.00259 0.00053 0.01677 5 R5 -0.06517 -0.22078 -0.00047 0.01793 6 R6 0.00000 0.00087 -0.00004 0.02056 7 R7 0.57864 0.60215 0.00029 0.02567 8 R8 -0.00417 0.00106 0.00028 0.03002 9 R9 -0.00347 0.00238 0.00009 0.03142 10 R10 -0.06413 -0.23825 0.00010 0.04194 11 R11 -0.00347 0.00262 0.00045 0.04333 12 R12 -0.00417 0.00104 0.00043 0.05301 13 R13 0.06422 0.21494 0.00009 0.05654 14 R14 0.00000 0.00329 0.00007 0.05754 15 R15 0.00345 -0.00223 -0.00035 0.05976 16 R16 0.00415 -0.00205 -0.00020 0.06283 17 A1 0.10893 0.09136 0.00018 0.06520 18 A2 -0.04586 -0.02456 0.00039 0.07236 19 A3 -0.02197 -0.03599 0.00033 0.07262 20 A4 0.04623 -0.01695 -0.00008 0.07581 21 A5 0.00819 0.04423 0.00033 0.08238 22 A6 -0.01901 -0.00218 -0.00013 0.09516 23 A7 0.00034 -0.00438 0.00079 0.10507 24 A8 -0.01008 -0.00759 0.00011 0.12196 25 A9 0.00960 0.00617 -0.00042 0.15540 26 A10 -0.10769 -0.08356 0.00119 0.17452 27 A11 0.04817 0.03961 -0.00131 0.20671 28 A12 0.02121 0.03749 -0.00018 0.30460 29 A13 -0.04621 -0.02001 0.00268 0.33469 30 A14 -0.00983 -0.02265 -0.00006 0.36122 31 A15 0.01925 -0.00967 -0.00001 0.38015 32 A16 -0.10741 -0.09698 0.00009 0.38185 33 A17 -0.01075 -0.01454 0.00000 0.38244 34 A18 -0.04569 -0.00092 0.00018 0.38547 35 A19 0.02241 0.03556 -0.00012 0.38733 36 A20 0.04525 0.03188 0.00007 0.38801 37 A21 0.01935 -0.00789 0.00009 0.38942 38 A22 -0.00057 0.00289 0.00006 0.38964 39 A23 0.01027 -0.00193 0.00091 0.41598 40 A24 -0.00985 -0.00258 -0.00294 0.43689 41 A25 0.10789 0.09513 -0.00210 0.46482 42 A26 0.00976 0.03848 -0.00429 0.52791 43 A27 0.04541 0.00785 0.000001000.00000 44 A28 -0.02233 -0.03810 0.000001000.00000 45 A29 -0.04520 -0.03851 0.000001000.00000 46 A30 -0.01895 0.00261 0.000001000.00000 47 D1 0.05354 0.04028 0.000001000.00000 48 D2 0.05198 0.05621 0.000001000.00000 49 D3 0.16555 0.07147 0.000001000.00000 50 D4 0.16399 0.08740 0.000001000.00000 51 D5 -0.01435 -0.05507 0.000001000.00000 52 D6 -0.01592 -0.03914 0.000001000.00000 53 D7 -0.00114 -0.00521 0.000001000.00000 54 D8 -0.00114 0.00493 0.000001000.00000 55 D9 0.01009 -0.00734 0.000001000.00000 56 D10 -0.01118 -0.00593 0.000001000.00000 57 D11 -0.01118 0.00421 0.000001000.00000 58 D12 0.00005 -0.00806 0.000001000.00000 59 D13 0.00004 -0.01111 0.000001000.00000 60 D14 0.00004 -0.00097 0.000001000.00000 61 D15 0.01127 -0.01325 0.000001000.00000 62 D16 0.05582 0.04598 0.000001000.00000 63 D17 0.16617 0.11068 0.000001000.00000 64 D18 -0.01271 -0.01792 0.000001000.00000 65 D19 0.05333 0.02720 0.000001000.00000 66 D20 0.16368 0.09190 0.000001000.00000 67 D21 -0.01520 -0.03670 0.000001000.00000 68 D22 0.00093 0.00363 0.000001000.00000 69 D23 0.00036 0.01768 0.000001000.00000 70 D24 0.01120 0.00615 0.000001000.00000 71 D25 -0.01135 0.00359 0.000001000.00000 72 D26 -0.01192 0.01763 0.000001000.00000 73 D27 -0.00108 0.00610 0.000001000.00000 74 D28 0.00019 -0.01442 0.000001000.00000 75 D29 -0.00039 -0.00038 0.000001000.00000 76 D30 0.01045 -0.01191 0.000001000.00000 77 D31 -0.05607 -0.05307 0.000001000.00000 78 D32 -0.05350 -0.04793 0.000001000.00000 79 D33 0.01207 0.00894 0.000001000.00000 80 D34 0.01463 0.01409 0.000001000.00000 81 D35 -0.16729 -0.10748 0.000001000.00000 82 D36 -0.16473 -0.10234 0.000001000.00000 83 D37 -0.05502 -0.04816 0.000001000.00000 84 D38 0.01341 0.04137 0.000001000.00000 85 D39 -0.16614 -0.10663 0.000001000.00000 86 D40 -0.05317 -0.05316 0.000001000.00000 87 D41 0.01526 0.03637 0.000001000.00000 88 D42 -0.16429 -0.11163 0.000001000.00000 RFO step: Lambda0=1.142346294D-06 Lambda=-1.02060255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08455746 RMS(Int)= 0.00299111 Iteration 2 RMS(Cart)= 0.00386242 RMS(Int)= 0.00092210 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00092209 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61741 -0.00237 0.00000 -0.01650 -0.01677 2.60064 R2 3.98425 0.00277 0.00000 0.09401 0.09421 4.07846 R3 2.02974 -0.00001 0.00000 0.00028 0.00028 2.03003 R4 2.03095 -0.00008 0.00000 -0.00236 -0.00236 2.02858 R5 2.61170 0.00027 0.00000 0.00305 0.00323 2.61493 R6 2.03643 -0.00096 0.00000 -0.00599 -0.00599 2.03044 R7 3.98809 0.00286 0.00000 0.07082 0.07056 4.05865 R8 2.03004 -0.00005 0.00000 -0.00130 -0.00130 2.02874 R9 2.03067 0.00003 0.00000 0.00043 0.00043 2.03109 R10 2.61638 -0.00222 0.00000 -0.01670 -0.01692 2.59946 R11 2.03047 0.00007 0.00000 -0.00119 -0.00119 2.02928 R12 2.02950 -0.00006 0.00000 -0.00063 -0.00063 2.02887 R13 2.61306 0.00011 0.00000 -0.00141 -0.00100 2.61206 R14 2.03564 -0.00078 0.00000 -0.00011 -0.00011 2.03552 R15 2.03065 0.00002 0.00000 0.00070 0.00070 2.03135 R16 2.02971 -0.00002 0.00000 -0.00103 -0.00103 2.02868 A1 1.80697 0.00049 0.00000 -0.00742 -0.01037 1.79660 A2 2.08983 -0.00086 0.00000 -0.01551 -0.01495 2.07488 A3 2.07183 0.00031 0.00000 0.02269 0.02189 2.09372 A4 1.74749 0.00123 0.00000 0.03996 0.04141 1.78891 A5 1.62031 -0.00124 0.00000 -0.05949 -0.05820 1.56211 A6 1.99696 0.00030 0.00000 0.00681 0.00718 2.00413 A7 2.11898 0.00043 0.00000 -0.00535 -0.00693 2.11205 A8 2.05105 -0.00042 0.00000 -0.00088 -0.00038 2.05068 A9 2.05247 -0.00019 0.00000 0.00774 0.00851 2.06098 A10 1.81129 0.00008 0.00000 -0.01535 -0.01847 1.79282 A11 2.08419 -0.00015 0.00000 0.01776 0.01793 2.10212 A12 2.07087 0.00025 0.00000 -0.01403 -0.01361 2.05726 A13 1.77629 -0.00005 0.00000 -0.01458 -0.01258 1.76371 A14 1.59659 -0.00022 0.00000 0.01273 0.01305 1.60964 A15 1.99818 0.00001 0.00000 0.00525 0.00507 2.00325 A16 1.80342 0.00042 0.00000 0.00265 -0.00101 1.80241 A17 1.62109 -0.00130 0.00000 -0.04869 -0.04709 1.57400 A18 1.75085 0.00099 0.00000 0.01294 0.01447 1.76532 A19 2.06071 0.00055 0.00000 0.03259 0.03233 2.09304 A20 2.09336 -0.00048 0.00000 -0.00619 -0.00553 2.08783 A21 2.00431 -0.00016 0.00000 -0.01002 -0.01041 1.99389 A22 2.10798 0.00072 0.00000 0.01440 0.01283 2.12082 A23 2.05467 -0.00051 0.00000 -0.00271 -0.00235 2.05232 A24 2.05273 -0.00024 0.00000 -0.00433 -0.00363 2.04909 A25 1.80917 0.00007 0.00000 -0.01542 -0.01742 1.79175 A26 1.61197 -0.00053 0.00000 -0.00620 -0.00636 1.60560 A27 1.75188 0.00096 0.00000 0.01826 0.01971 1.77159 A28 2.06961 0.00008 0.00000 -0.00615 -0.00597 2.06364 A29 2.09138 -0.00045 0.00000 0.00030 0.00054 2.09191 A30 1.99826 0.00012 0.00000 0.00798 0.00787 2.00613 D1 1.12648 -0.00091 0.00000 -0.02946 -0.03027 1.09621 D2 -1.63906 -0.00034 0.00000 -0.03567 -0.03572 -1.67478 D3 3.05027 0.00056 0.00000 0.00778 0.00683 3.05711 D4 0.28474 0.00113 0.00000 0.00157 0.00138 0.28611 D5 -0.63531 0.00017 0.00000 0.03803 0.03829 -0.59703 D6 2.88233 0.00073 0.00000 0.03183 0.03283 2.91517 D7 -0.00662 -0.00015 0.00000 0.11181 0.11183 0.10521 D8 -2.10418 -0.00009 0.00000 0.12305 0.12301 -1.98116 D9 2.16443 -0.00022 0.00000 0.11382 0.11375 2.27818 D10 -2.17331 0.00010 0.00000 0.11517 0.11511 -2.05820 D11 2.01232 0.00016 0.00000 0.12641 0.12629 2.13861 D12 -0.00225 0.00003 0.00000 0.11718 0.11703 0.11477 D13 2.09539 -0.00011 0.00000 0.11577 0.11632 2.21171 D14 -0.00217 -0.00005 0.00000 0.12701 0.12751 0.12534 D15 -2.01674 -0.00018 0.00000 0.11778 0.11824 -1.89850 D16 -1.11107 0.00055 0.00000 -0.10002 -0.09865 -1.20972 D17 -3.07108 0.00063 0.00000 -0.07970 -0.07838 3.13372 D18 0.62474 0.00043 0.00000 -0.09878 -0.09849 0.52625 D19 1.65418 -0.00006 0.00000 -0.09558 -0.09502 1.55916 D20 -0.30583 0.00002 0.00000 -0.07526 -0.07476 -0.38059 D21 -2.89320 -0.00019 0.00000 -0.09434 -0.09486 -2.98806 D22 -0.02567 0.00021 0.00000 0.14532 0.14542 0.11976 D23 2.06425 0.00048 0.00000 0.16523 0.16530 2.22954 D24 -2.19626 0.00017 0.00000 0.14577 0.14588 -2.05038 D25 2.14880 0.00006 0.00000 0.15217 0.15232 2.30112 D26 -2.04447 0.00032 0.00000 0.17207 0.17219 -1.87227 D27 -0.02178 0.00001 0.00000 0.15261 0.15277 0.13099 D28 -2.12028 0.00001 0.00000 0.15881 0.15898 -1.96130 D29 -0.03037 0.00027 0.00000 0.17871 0.17886 0.14849 D30 1.99231 -0.00004 0.00000 0.15925 0.15944 2.15175 D31 1.14614 -0.00119 0.00000 -0.06147 -0.06202 1.08412 D32 -1.59904 -0.00103 0.00000 -0.08092 -0.08083 -1.67987 D33 -0.61062 -0.00008 0.00000 -0.01652 -0.01605 -0.62667 D34 2.92738 0.00007 0.00000 -0.03597 -0.03486 2.89253 D35 3.07327 0.00012 0.00000 -0.04639 -0.04733 3.02595 D36 0.32809 0.00027 0.00000 -0.06584 -0.06613 0.26196 D37 -1.13140 0.00080 0.00000 -0.06371 -0.06222 -1.19362 D38 0.62100 0.00024 0.00000 -0.08246 -0.08201 0.53900 D39 -3.06292 -0.00023 0.00000 -0.07576 -0.07475 -3.13767 D40 1.61421 0.00058 0.00000 -0.04393 -0.04318 1.57103 D41 -2.91657 0.00002 0.00000 -0.06268 -0.06296 -2.97953 D42 -0.31731 -0.00045 0.00000 -0.05598 -0.05571 -0.37302 Item Value Threshold Converged? Maximum Force 0.002861 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.256238 0.001800 NO RMS Displacement 0.084900 0.001200 NO Predicted change in Energy=-6.880413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854205 -2.237589 1.456993 2 6 0 -0.557573 -0.931055 1.771491 3 6 0 -0.691249 0.076317 0.832276 4 6 0 0.887960 -0.359415 -0.556624 5 6 0 1.372638 -1.568476 -0.114507 6 6 0 0.578619 -2.699626 -0.089454 7 1 0 -0.663870 -3.002915 2.186409 8 1 0 0.091128 -0.757749 2.610310 9 1 0 2.236064 -1.554476 0.529352 10 1 0 -0.194826 -2.794591 -0.829905 11 1 0 0.983258 -3.628926 0.264290 12 1 0 -1.650703 -2.456418 0.771380 13 1 0 -0.464174 1.093547 1.089605 14 1 0 -1.445568 -0.039228 0.075397 15 1 0 0.186590 -0.328265 -1.369188 16 1 0 1.494711 0.521474 -0.464007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376201 0.000000 3 C 2.402288 1.383760 0.000000 4 C 3.258424 2.799367 2.147745 0.000000 5 C 2.806448 2.772906 2.803814 1.375576 0.000000 6 C 2.158231 2.807470 3.188731 2.406351 1.382242 7 H 1.074243 2.115670 3.363940 4.113453 3.391046 8 H 2.100886 1.074460 2.114044 3.289845 3.118360 9 H 3.298018 3.120252 3.364582 2.103544 1.077152 10 H 2.444368 3.220499 3.354310 2.679028 2.114733 11 H 2.595116 3.453161 4.105534 3.372341 2.130858 12 H 1.073481 2.126473 2.709060 3.550469 3.273198 13 H 3.373954 2.138389 1.073564 2.578650 3.451106 14 H 2.662951 2.112019 1.074809 2.438714 3.212001 15 H 3.565960 3.283444 2.404316 1.073849 2.125808 16 H 4.101228 3.364396 2.580104 1.073634 2.122485 6 7 8 9 10 6 C 0.000000 7 H 2.610616 0.000000 8 H 3.361139 2.406343 0.000000 9 H 2.107466 3.640526 3.092881 0.000000 10 H 1.074944 3.059665 4.008188 3.048720 0.000000 11 H 1.073530 2.607578 3.813576 2.437852 1.811425 12 H 2.402095 1.809642 3.049773 3.997379 2.190446 13 H 4.106794 4.245452 2.459309 3.823244 4.344501 14 H 3.346972 3.721675 3.050162 4.007052 3.158473 15 H 2.723005 4.529824 4.003745 3.050966 2.553246 16 H 3.369718 4.909735 3.613569 2.417837 3.739613 11 12 13 14 15 11 H 0.000000 12 H 2.927399 0.000000 13 H 5.007790 3.756511 0.000000 14 H 4.338296 2.523743 1.809677 0.000000 15 H 3.767930 3.533655 2.913882 2.198707 0.000000 16 H 4.244740 4.504182 2.564802 3.041477 1.803494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179559 1.126016 -0.127699 2 6 0 1.379913 -0.119186 0.422992 3 6 0 0.967272 -1.264470 -0.234917 4 6 0 -1.173288 -1.128186 -0.124312 5 6 0 -1.382741 0.118968 0.416933 6 6 0 -0.971451 1.267201 -0.233446 7 1 0 1.441640 1.995455 0.446224 8 1 0 1.532327 -0.173128 1.485218 9 1 0 -1.540199 0.181091 1.480702 10 1 0 -0.956274 1.265204 -1.308281 11 1 0 -1.145338 2.226917 0.215078 12 1 0 1.231065 1.256120 -1.192020 13 1 0 1.134662 -2.231707 0.199794 14 1 0 0.954570 -1.249677 -1.309549 15 1 0 -1.240617 -1.269247 -1.186725 16 1 0 -1.407425 -2.003080 0.452254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5548697 3.7400034 2.3864429 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9231987821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999116 0.000332 0.001413 0.042010 Ang= 4.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601906972 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001546852 -0.005269677 -0.000096201 2 6 -0.002302746 0.004589275 -0.004031376 3 6 0.000888827 -0.001329948 0.002321483 4 6 -0.004833362 0.008479197 0.000337328 5 6 -0.000094059 -0.007579407 0.001876088 6 6 0.004189834 0.001628520 -0.001671415 7 1 0.000111141 -0.001221024 -0.001249625 8 1 -0.000517709 0.001465376 0.001448213 9 1 0.000064052 -0.000392260 -0.001148510 10 1 0.000175318 -0.000823951 0.000404020 11 1 -0.001068833 -0.000005956 0.001812190 12 1 -0.000918427 0.001212644 0.000824298 13 1 0.001787877 -0.000228632 -0.000192408 14 1 -0.000220024 0.001100102 0.000280061 15 1 0.000277161 -0.001559486 -0.000359795 16 1 0.000914098 -0.000064773 -0.000554351 ------------------------------------------------------------------- Cartesian Forces: Max 0.008479197 RMS 0.002440285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007097356 RMS 0.001200157 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19773 0.00362 0.00680 0.01549 0.01850 Eigenvalues --- 0.02047 0.02491 0.03121 0.03745 0.04209 Eigenvalues --- 0.04227 0.05222 0.05696 0.05789 0.05914 Eigenvalues --- 0.06330 0.06562 0.07208 0.07256 0.07647 Eigenvalues --- 0.08261 0.09475 0.10224 0.12281 0.15554 Eigenvalues --- 0.17584 0.20673 0.30325 0.31630 0.36132 Eigenvalues --- 0.38015 0.38184 0.38244 0.38553 0.38733 Eigenvalues --- 0.38800 0.38941 0.38964 0.41442 0.42621 Eigenvalues --- 0.46605 0.506541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59797 -0.53811 -0.23950 -0.22052 0.21657 R1 D42 D17 D39 D35 1 0.20010 -0.11626 0.11313 -0.10929 -0.10549 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06507 0.20010 -0.00161 -0.19773 2 R2 -0.57926 -0.53811 -0.00160 0.00362 3 R3 0.00415 -0.00205 0.00098 0.00680 4 R4 0.00345 -0.00256 -0.00177 0.01549 5 R5 -0.06428 -0.22052 0.00073 0.01850 6 R6 0.00000 0.00136 -0.00032 0.02047 7 R7 0.57844 0.59797 0.00074 0.02491 8 R8 -0.00417 0.00107 -0.00013 0.03121 9 R9 -0.00347 0.00244 0.00233 0.03745 10 R10 -0.06541 -0.23950 0.00125 0.04209 11 R11 -0.00347 0.00270 -0.00098 0.04227 12 R12 -0.00417 0.00083 -0.00037 0.05222 13 R13 0.06449 0.21657 -0.00125 0.05696 14 R14 0.00000 0.00416 -0.00068 0.05789 15 R15 0.00345 -0.00209 0.00062 0.05914 16 R16 0.00415 -0.00209 0.00049 0.06330 17 A1 0.10740 0.08845 0.00040 0.06562 18 A2 -0.04449 -0.02449 0.00185 0.07208 19 A3 -0.01965 -0.03121 -0.00053 0.07256 20 A4 0.04583 -0.01693 -0.00083 0.07647 21 A5 0.00913 0.04419 -0.00025 0.08261 22 A6 -0.01721 -0.00238 0.00031 0.09475 23 A7 -0.00712 -0.01226 0.00091 0.10224 24 A8 -0.00668 -0.00692 -0.00094 0.12281 25 A9 0.01360 0.01099 0.00123 0.15554 26 A10 -0.10846 -0.08517 -0.00141 0.17584 27 A11 0.04781 0.03908 0.00117 0.20673 28 A12 0.01894 0.03606 -0.00024 0.30325 29 A13 -0.04526 -0.01806 0.00188 0.31630 30 A14 -0.01001 -0.02166 0.00149 0.36132 31 A15 0.01882 -0.01071 0.00005 0.38015 32 A16 -0.10739 -0.09678 -0.00011 0.38184 33 A17 -0.00890 -0.01327 -0.00004 0.38244 34 A18 -0.04514 -0.00360 -0.00081 0.38553 35 A19 0.02032 0.03255 0.00022 0.38733 36 A20 0.04343 0.03426 -0.00009 0.38800 37 A21 0.01675 -0.01018 -0.00032 0.38941 38 A22 0.00694 0.00785 0.00008 0.38964 39 A23 0.00652 -0.00503 0.00040 0.41442 40 A24 -0.01346 -0.00476 -0.00038 0.42621 41 A25 0.10904 0.09873 0.00899 0.46605 42 A26 0.00894 0.03653 0.00256 0.50654 43 A27 0.04615 0.00928 0.000001000.00000 44 A28 -0.01860 -0.03562 0.000001000.00000 45 A29 -0.04837 -0.04140 0.000001000.00000 46 A30 -0.01895 0.00220 0.000001000.00000 47 D1 0.05657 0.04465 0.000001000.00000 48 D2 0.05429 0.06678 0.000001000.00000 49 D3 0.16632 0.07319 0.000001000.00000 50 D4 0.16403 0.09531 0.000001000.00000 51 D5 -0.01380 -0.05251 0.000001000.00000 52 D6 -0.01609 -0.03038 0.000001000.00000 53 D7 0.00542 -0.00186 0.000001000.00000 54 D8 0.00400 0.00846 0.000001000.00000 55 D9 0.01498 -0.00397 0.000001000.00000 56 D10 -0.01006 -0.00479 0.000001000.00000 57 D11 -0.01148 0.00553 0.000001000.00000 58 D12 -0.00050 -0.00690 0.000001000.00000 59 D13 0.00106 -0.01138 0.000001000.00000 60 D14 -0.00035 -0.00106 0.000001000.00000 61 D15 0.01062 -0.01349 0.000001000.00000 62 D16 0.05466 0.04777 0.000001000.00000 63 D17 0.16667 0.11313 0.000001000.00000 64 D18 -0.01332 -0.01511 0.000001000.00000 65 D19 0.05276 0.02181 0.000001000.00000 66 D20 0.16477 0.08716 0.000001000.00000 67 D21 -0.01522 -0.04107 0.000001000.00000 68 D22 -0.00436 -0.00431 0.000001000.00000 69 D23 -0.00128 0.01178 0.000001000.00000 70 D24 0.00965 -0.00188 0.000001000.00000 71 D25 -0.01346 -0.00256 0.000001000.00000 72 D26 -0.01039 0.01352 0.000001000.00000 73 D27 0.00055 -0.00014 0.000001000.00000 74 D28 -0.00270 -0.02116 0.000001000.00000 75 D29 0.00038 -0.00507 0.000001000.00000 76 D30 0.01131 -0.01874 0.000001000.00000 77 D31 -0.05700 -0.04933 0.000001000.00000 78 D32 -0.05408 -0.04240 0.000001000.00000 79 D33 0.01315 0.01563 0.000001000.00000 80 D34 0.01607 0.02256 0.000001000.00000 81 D35 -0.16795 -0.10549 0.000001000.00000 82 D36 -0.16503 -0.09856 0.000001000.00000 83 D37 -0.05354 -0.04749 0.000001000.00000 84 D38 0.01446 0.04166 0.000001000.00000 85 D39 -0.16521 -0.10929 0.000001000.00000 86 D40 -0.05234 -0.05446 0.000001000.00000 87 D41 0.01566 0.03468 0.000001000.00000 88 D42 -0.16402 -0.11626 0.000001000.00000 RFO step: Lambda0=1.302905158D-05 Lambda=-1.41721881D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04242057 RMS(Int)= 0.00093090 Iteration 2 RMS(Cart)= 0.00111829 RMS(Int)= 0.00021886 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00021886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60064 0.00494 0.00000 0.01150 0.01145 2.61209 R2 4.07846 0.00005 0.00000 -0.03389 -0.03383 4.04464 R3 2.03003 0.00004 0.00000 -0.00021 -0.00021 2.02981 R4 2.02858 -0.00009 0.00000 0.00083 0.00083 2.02941 R5 2.61493 -0.00209 0.00000 -0.00704 -0.00706 2.60787 R6 2.03044 0.00105 0.00000 0.00307 0.00307 2.03350 R7 4.05865 -0.00081 0.00000 -0.01384 -0.01391 4.04474 R8 2.02874 0.00012 0.00000 0.00052 0.00052 2.02926 R9 2.03109 -0.00016 0.00000 -0.00122 -0.00122 2.02988 R10 2.59946 0.00710 0.00000 0.01615 0.01614 2.61560 R11 2.02928 0.00005 0.00000 0.00094 0.00094 2.03022 R12 2.02887 0.00042 0.00000 0.00074 0.00074 2.02961 R13 2.61206 -0.00237 0.00000 -0.00340 -0.00333 2.60873 R14 2.03552 -0.00064 0.00000 -0.00119 -0.00119 2.03434 R15 2.03135 -0.00033 0.00000 -0.00090 -0.00090 2.03045 R16 2.02868 0.00020 0.00000 0.00024 0.00024 2.02892 A1 1.79660 -0.00022 0.00000 0.00644 0.00590 1.80250 A2 2.07488 0.00135 0.00000 0.00488 0.00495 2.07983 A3 2.09372 -0.00118 0.00000 -0.00765 -0.00789 2.08583 A4 1.78891 -0.00109 0.00000 -0.02221 -0.02184 1.76706 A5 1.56211 0.00125 0.00000 0.03032 0.03045 1.59256 A6 2.00413 -0.00021 0.00000 -0.00458 -0.00444 1.99969 A7 2.11205 0.00196 0.00000 0.01718 0.01683 2.12888 A8 2.05068 -0.00022 0.00000 -0.00342 -0.00327 2.04741 A9 2.06098 -0.00172 0.00000 -0.01655 -0.01642 2.04455 A10 1.79282 -0.00008 0.00000 0.00545 0.00452 1.79734 A11 2.10212 0.00003 0.00000 -0.00979 -0.00971 2.09241 A12 2.05726 0.00032 0.00000 0.02051 0.02059 2.07786 A13 1.76371 -0.00024 0.00000 -0.01417 -0.01380 1.74990 A14 1.60964 -0.00029 0.00000 -0.00493 -0.00478 1.60487 A15 2.00325 -0.00004 0.00000 -0.00322 -0.00337 1.99988 A16 1.80241 -0.00028 0.00000 0.00496 0.00415 1.80656 A17 1.57400 0.00080 0.00000 0.01560 0.01602 1.59002 A18 1.76532 0.00056 0.00000 0.01168 0.01198 1.77730 A19 2.09304 -0.00064 0.00000 -0.02608 -0.02620 2.06684 A20 2.08783 -0.00030 0.00000 0.00161 0.00161 2.08944 A21 1.99389 0.00045 0.00000 0.00864 0.00826 2.00215 A22 2.12082 0.00136 0.00000 -0.00738 -0.00773 2.11309 A23 2.05232 -0.00086 0.00000 0.00386 0.00395 2.05627 A24 2.04909 -0.00047 0.00000 0.00637 0.00655 2.05564 A25 1.79175 -0.00027 0.00000 0.00976 0.00944 1.80119 A26 1.60560 -0.00055 0.00000 -0.00981 -0.00988 1.59572 A27 1.77159 -0.00058 0.00000 -0.02073 -0.02047 1.75112 A28 2.06364 0.00036 0.00000 0.00054 0.00056 2.06420 A29 2.09191 0.00056 0.00000 0.01534 0.01541 2.10733 A30 2.00613 -0.00023 0.00000 -0.00629 -0.00655 1.99957 D1 1.09621 0.00020 0.00000 0.00873 0.00841 1.10462 D2 -1.67478 0.00056 0.00000 0.02075 0.02062 -1.65416 D3 3.05711 -0.00065 0.00000 -0.01197 -0.01221 3.04489 D4 0.28611 -0.00029 0.00000 0.00005 0.00000 0.28611 D5 -0.59703 -0.00079 0.00000 -0.02905 -0.02907 -0.62610 D6 2.91517 -0.00043 0.00000 -0.01703 -0.01686 2.89831 D7 0.10521 0.00046 0.00000 -0.04032 -0.04040 0.06482 D8 -1.98116 0.00028 0.00000 -0.03978 -0.03975 -2.02092 D9 2.27818 0.00073 0.00000 -0.02807 -0.02820 2.24998 D10 -2.05820 -0.00048 0.00000 -0.03899 -0.03907 -2.09726 D11 2.13861 -0.00066 0.00000 -0.03845 -0.03843 2.10019 D12 0.11477 -0.00021 0.00000 -0.02673 -0.02687 0.08790 D13 2.21171 -0.00046 0.00000 -0.03947 -0.03935 2.17236 D14 0.12534 -0.00064 0.00000 -0.03893 -0.03871 0.08663 D15 -1.89850 -0.00019 0.00000 -0.02722 -0.02715 -1.92566 D16 -1.20972 0.00102 0.00000 0.05281 0.05299 -1.15672 D17 3.13372 0.00136 0.00000 0.07122 0.07148 -3.07798 D18 0.52625 0.00073 0.00000 0.05664 0.05665 0.58290 D19 1.55916 0.00097 0.00000 0.04347 0.04349 1.60264 D20 -0.38059 0.00131 0.00000 0.06189 0.06197 -0.31861 D21 -2.98806 0.00068 0.00000 0.04730 0.04714 -2.94091 D22 0.11976 -0.00009 0.00000 -0.07339 -0.07334 0.04642 D23 2.22954 -0.00057 0.00000 -0.09541 -0.09542 2.13412 D24 -2.05038 0.00012 0.00000 -0.08206 -0.08197 -2.13235 D25 2.30112 -0.00018 0.00000 -0.08783 -0.08785 2.21328 D26 -1.87227 -0.00067 0.00000 -0.10985 -0.10993 -1.98220 D27 0.13099 0.00003 0.00000 -0.09650 -0.09648 0.03451 D28 -1.96130 -0.00032 0.00000 -0.09425 -0.09419 -2.05549 D29 0.14849 -0.00081 0.00000 -0.11627 -0.11627 0.03222 D30 2.15175 -0.00011 0.00000 -0.10292 -0.10281 2.04894 D31 1.08412 0.00027 0.00000 0.03017 0.03005 1.11417 D32 -1.67987 0.00029 0.00000 0.02021 0.02022 -1.65964 D33 -0.62667 -0.00030 0.00000 0.01678 0.01696 -0.60971 D34 2.89253 -0.00029 0.00000 0.00682 0.00713 2.89966 D35 3.02595 0.00063 0.00000 0.04896 0.04872 3.07467 D36 0.26196 0.00065 0.00000 0.03899 0.03890 0.30086 D37 -1.19362 0.00102 0.00000 0.02665 0.02701 -1.16661 D38 0.53900 0.00033 0.00000 0.02093 0.02102 0.56002 D39 -3.13767 0.00167 0.00000 0.03841 0.03861 -3.09906 D40 1.57103 0.00093 0.00000 0.03609 0.03630 1.60733 D41 -2.97953 0.00024 0.00000 0.03037 0.03030 -2.94923 D42 -0.37302 0.00158 0.00000 0.04784 0.04789 -0.32513 Item Value Threshold Converged? Maximum Force 0.007097 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.162148 0.001800 NO RMS Displacement 0.042295 0.001200 NO Predicted change in Energy=-8.001151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862489 -2.247094 1.424423 2 6 0 -0.573625 -0.938742 1.764153 3 6 0 -0.677964 0.092858 0.853448 4 6 0 0.858935 -0.361136 -0.565383 5 6 0 1.377175 -1.560319 -0.108038 6 6 0 0.602476 -2.702237 -0.068137 7 1 0 -0.680581 -3.026346 2.140965 8 1 0 0.064662 -0.779213 2.615679 9 1 0 2.248574 -1.522884 0.522965 10 1 0 -0.158981 -2.826993 -0.815869 11 1 0 0.997899 -3.620265 0.323792 12 1 0 -1.661232 -2.450872 0.736103 13 1 0 -0.389261 1.087688 1.136450 14 1 0 -1.440095 0.046577 0.097904 15 1 0 0.142050 -0.385787 -1.365191 16 1 0 1.461255 0.527373 -0.529445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382260 0.000000 3 C 2.415665 1.380025 0.000000 4 C 3.237200 2.795102 2.140385 0.000000 5 C 2.799320 2.774361 2.807320 1.384116 0.000000 6 C 2.140330 2.801859 3.209579 2.407027 1.380481 7 H 1.074130 2.124033 3.374483 4.098508 3.382545 8 H 2.105558 1.076084 2.101776 3.305271 3.122732 9 H 3.319009 3.137926 3.359237 2.113116 1.076524 10 H 2.418701 3.223962 3.403159 2.679430 2.113117 11 H 2.560865 3.425623 4.108081 3.381104 2.138622 12 H 1.073918 2.127512 2.729678 3.523081 3.276824 13 H 3.380480 2.129418 1.073837 2.559945 3.417746 14 H 2.711864 2.120851 1.074165 2.427286 3.249852 15 H 3.500787 3.257413 2.413272 1.074348 2.117898 16 H 4.112792 3.398650 2.584077 1.074025 2.131457 6 7 8 9 10 6 C 0.000000 7 H 2.575153 0.000000 8 H 3.345166 2.414611 0.000000 9 H 2.109482 3.668551 3.114799 0.000000 10 H 1.074469 3.009099 4.002367 3.047868 0.000000 11 H 1.073659 2.544042 3.767659 2.450074 1.807340 12 H 2.415442 1.807341 3.050567 4.024074 2.192451 13 H 4.098549 4.244902 2.424765 3.761599 4.380560 14 H 3.428650 3.767468 3.047198 4.031150 3.276223 15 H 2.694491 4.465692 4.001013 3.048864 2.520290 16 H 3.373527 4.934315 3.680957 2.435363 3.736171 11 12 13 14 15 11 H 0.000000 12 H 2.934017 0.000000 13 H 4.974881 3.781480 0.000000 14 H 4.409146 2.587170 1.807413 0.000000 15 H 3.747931 3.454249 2.951546 2.197901 0.000000 16 H 4.259767 4.496830 2.552169 3.007086 1.809043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109647 1.180927 -0.151815 2 6 0 1.385765 -0.050115 0.412930 3 6 0 1.030888 -1.232908 -0.203130 4 6 0 -1.108227 -1.177142 -0.154879 5 6 0 -1.386752 0.050768 0.419957 6 6 0 -1.029473 1.228048 -0.206214 7 1 0 1.324684 2.073030 0.406457 8 1 0 1.549031 -0.080062 1.476135 9 1 0 -1.561634 0.080259 1.481772 10 1 0 -1.028394 1.253125 -1.280390 11 1 0 -1.213160 2.176491 0.262249 12 1 0 1.162718 1.297645 -1.218051 13 1 0 1.209088 -2.168765 0.292394 14 1 0 1.041916 -1.286055 -1.275923 15 1 0 -1.155272 -1.263354 -1.224729 16 1 0 -1.340059 -2.079784 0.378996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353358 3.7632973 2.3847737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9002701425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.000079 0.000806 -0.023325 Ang= 2.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602605834 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484422 0.000360938 0.000918687 2 6 -0.000521954 -0.000968239 0.000106397 3 6 0.000879186 0.001148781 -0.001077709 4 6 0.000274568 -0.002053458 0.000203104 5 6 -0.000205510 0.000718046 -0.001042086 6 6 -0.001040128 0.000010071 -0.000008142 7 1 -0.000443558 -0.000150314 -0.000043356 8 1 -0.000085525 -0.000115273 0.000441319 9 1 -0.000099671 -0.000018161 -0.000375350 10 1 0.000284669 -0.000581617 -0.000267565 11 1 0.001138318 0.000714073 0.000387232 12 1 -0.000002577 0.000757881 -0.000339516 13 1 -0.000184303 -0.000076981 0.000570521 14 1 -0.000233209 -0.000258356 0.000021278 15 1 0.000010126 0.000485581 0.000037137 16 1 -0.000254854 0.000027027 0.000468048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002053458 RMS 0.000603399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275067 RMS 0.000317840 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19770 0.00307 0.01497 0.01576 0.01902 Eigenvalues --- 0.02046 0.02500 0.03127 0.03840 0.04175 Eigenvalues --- 0.04292 0.05209 0.05732 0.05842 0.05927 Eigenvalues --- 0.06328 0.06572 0.07186 0.07280 0.07633 Eigenvalues --- 0.08249 0.09480 0.10238 0.12293 0.15523 Eigenvalues --- 0.17586 0.20610 0.30318 0.31523 0.36136 Eigenvalues --- 0.38015 0.38184 0.38245 0.38554 0.38734 Eigenvalues --- 0.38800 0.38941 0.38964 0.41509 0.42555 Eigenvalues --- 0.47062 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 R10 R5 R13 1 0.59755 -0.53903 -0.23973 -0.22014 0.21610 R1 D42 D39 D17 D35 1 0.20049 -0.11771 -0.11119 0.11116 -0.10644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06508 0.20049 -0.00034 -0.19770 2 R2 -0.57942 -0.53903 -0.00065 0.00307 3 R3 0.00416 -0.00204 -0.00096 0.01497 4 R4 0.00345 -0.00257 -0.00016 0.01576 5 R5 -0.06473 -0.22014 -0.00044 0.01902 6 R6 0.00000 0.00158 -0.00038 0.02046 7 R7 0.57898 0.59755 -0.00020 0.02500 8 R8 -0.00417 0.00112 0.00018 0.03127 9 R9 -0.00346 0.00247 -0.00074 0.03840 10 R10 -0.06469 -0.23973 -0.00026 0.04175 11 R11 -0.00346 0.00263 0.00065 0.04292 12 R12 -0.00417 0.00081 -0.00016 0.05209 13 R13 0.06418 0.21610 0.00053 0.05732 14 R14 0.00000 0.00421 0.00071 0.05842 15 R15 0.00345 -0.00206 0.00016 0.05927 16 R16 0.00415 -0.00209 -0.00029 0.06328 17 A1 0.10833 0.09046 -0.00005 0.06572 18 A2 -0.04523 -0.02510 -0.00004 0.07186 19 A3 -0.02094 -0.03270 0.00036 0.07280 20 A4 0.04638 -0.01691 -0.00005 0.07633 21 A5 0.00826 0.04275 0.00018 0.08249 22 A6 -0.01810 -0.00231 -0.00005 0.09480 23 A7 -0.00311 -0.00967 -0.00033 0.10238 24 A8 -0.00832 -0.00749 0.00021 0.12293 25 A9 0.01133 0.00934 0.00038 0.15523 26 A10 -0.10838 -0.08388 -0.00014 0.17586 27 A11 0.04536 0.03702 -0.00023 0.20610 28 A12 0.01943 0.03614 -0.00042 0.30318 29 A13 -0.04624 -0.01820 0.00081 0.31523 30 A14 -0.00812 -0.02105 0.00020 0.36136 31 A15 0.01778 -0.01149 -0.00004 0.38015 32 A16 -0.10737 -0.09687 0.00005 0.38184 33 A17 -0.01068 -0.01547 0.00010 0.38245 34 A18 -0.04540 -0.00421 0.00012 0.38554 35 A19 0.02141 0.03443 0.00000 0.38734 36 A20 0.04656 0.03615 -0.00003 0.38800 37 A21 0.01887 -0.00894 0.00010 0.38941 38 A22 0.00307 0.00396 0.00007 0.38964 39 A23 0.00859 -0.00279 -0.00055 0.41509 40 A24 -0.01168 -0.00311 -0.00084 0.42555 41 A25 0.10825 0.09686 -0.00110 0.47062 42 A26 0.00937 0.03915 -0.00116 0.50602 43 A27 0.04461 0.00933 0.000001000.00000 44 A28 -0.01896 -0.03668 0.000001000.00000 45 A29 -0.04564 -0.03951 0.000001000.00000 46 A30 -0.01757 0.00378 0.000001000.00000 47 D1 0.05514 0.04198 0.000001000.00000 48 D2 0.05305 0.06295 0.000001000.00000 49 D3 0.16605 0.07168 0.000001000.00000 50 D4 0.16396 0.09265 0.000001000.00000 51 D5 -0.01405 -0.05364 0.000001000.00000 52 D6 -0.01615 -0.03267 0.000001000.00000 53 D7 0.00184 -0.00453 0.000001000.00000 54 D8 0.00143 0.00687 0.000001000.00000 55 D9 0.01233 -0.00641 0.000001000.00000 56 D10 -0.01080 -0.00580 0.000001000.00000 57 D11 -0.01121 0.00560 0.000001000.00000 58 D12 -0.00031 -0.00768 0.000001000.00000 59 D13 0.00038 -0.01128 0.000001000.00000 60 D14 -0.00003 0.00012 0.000001000.00000 61 D15 0.01087 -0.01316 0.000001000.00000 62 D16 0.05447 0.04706 0.000001000.00000 63 D17 0.16660 0.11116 0.000001000.00000 64 D18 -0.01415 -0.01668 0.000001000.00000 65 D19 0.05250 0.02264 0.000001000.00000 66 D20 0.16464 0.08675 0.000001000.00000 67 D21 -0.01612 -0.04110 0.000001000.00000 68 D22 -0.00307 -0.00267 0.000001000.00000 69 D23 -0.00089 0.01333 0.000001000.00000 70 D24 0.01043 -0.00011 0.000001000.00000 71 D25 -0.01272 -0.00100 0.000001000.00000 72 D26 -0.01055 0.01501 0.000001000.00000 73 D27 0.00078 0.00157 0.000001000.00000 74 D28 -0.00200 -0.01957 0.000001000.00000 75 D29 0.00017 -0.00356 0.000001000.00000 76 D30 0.01150 -0.01701 0.000001000.00000 77 D31 -0.05595 -0.04970 0.000001000.00000 78 D32 -0.05349 -0.04311 0.000001000.00000 79 D33 0.01247 0.01399 0.000001000.00000 80 D34 0.01493 0.02058 0.000001000.00000 81 D35 -0.16668 -0.10644 0.000001000.00000 82 D36 -0.16422 -0.09985 0.000001000.00000 83 D37 -0.05388 -0.04807 0.000001000.00000 84 D38 0.01399 0.04262 0.000001000.00000 85 D39 -0.16669 -0.11119 0.000001000.00000 86 D40 -0.05222 -0.05460 0.000001000.00000 87 D41 0.01565 0.03609 0.000001000.00000 88 D42 -0.16503 -0.11771 0.000001000.00000 RFO step: Lambda0=5.952253160D-07 Lambda=-2.65893201D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02637873 RMS(Int)= 0.00030390 Iteration 2 RMS(Cart)= 0.00038435 RMS(Int)= 0.00010650 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61209 -0.00071 0.00000 -0.00053 -0.00053 2.61156 R2 4.04464 0.00066 0.00000 -0.01621 -0.01619 4.02845 R3 2.02981 0.00001 0.00000 -0.00001 -0.00001 2.02981 R4 2.02941 0.00008 0.00000 0.00061 0.00061 2.03002 R5 2.60787 0.00059 0.00000 0.00443 0.00444 2.61231 R6 2.03350 0.00028 0.00000 0.00272 0.00272 2.03622 R7 4.04474 -0.00002 0.00000 -0.01974 -0.01976 4.02498 R8 2.02926 0.00003 0.00000 0.00061 0.00061 2.02987 R9 2.02988 0.00016 0.00000 0.00066 0.00066 2.03054 R10 2.61560 -0.00128 0.00000 -0.00601 -0.00603 2.60957 R11 2.03022 -0.00005 0.00000 -0.00041 -0.00041 2.02982 R12 2.02961 -0.00010 0.00000 -0.00066 -0.00066 2.02895 R13 2.60873 -0.00038 0.00000 0.00264 0.00266 2.61139 R14 2.03434 -0.00030 0.00000 0.00025 0.00025 2.03458 R15 2.03045 0.00005 0.00000 0.00002 0.00002 2.03047 R16 2.02892 -0.00005 0.00000 0.00030 0.00030 2.02922 A1 1.80250 0.00006 0.00000 0.00225 0.00195 1.80445 A2 2.07983 -0.00016 0.00000 0.00068 0.00075 2.08058 A3 2.08583 -0.00007 0.00000 -0.00299 -0.00299 2.08284 A4 1.76706 0.00035 0.00000 -0.00411 -0.00398 1.76309 A5 1.59256 -0.00027 0.00000 0.00372 0.00381 1.59637 A6 1.99969 0.00016 0.00000 0.00133 0.00131 2.00100 A7 2.12888 0.00018 0.00000 -0.00019 -0.00039 2.12849 A8 2.04741 -0.00031 0.00000 -0.00177 -0.00171 2.04570 A9 2.04455 0.00012 0.00000 0.00447 0.00455 2.04911 A10 1.79734 -0.00012 0.00000 0.00826 0.00796 1.80529 A11 2.09241 -0.00029 0.00000 -0.01162 -0.01181 2.08060 A12 2.07786 -0.00009 0.00000 -0.00282 -0.00284 2.07501 A13 1.74990 0.00059 0.00000 0.02328 0.02354 1.77344 A14 1.60487 -0.00009 0.00000 -0.00722 -0.00713 1.59774 A15 1.99988 0.00020 0.00000 0.00245 0.00236 2.00224 A16 1.80656 0.00040 0.00000 -0.00020 -0.00058 1.80598 A17 1.59002 -0.00029 0.00000 0.00574 0.00585 1.59587 A18 1.77730 -0.00038 0.00000 -0.02614 -0.02592 1.75137 A19 2.06684 0.00035 0.00000 0.00339 0.00336 2.07019 A20 2.08944 -0.00015 0.00000 0.00867 0.00860 2.09804 A21 2.00215 -0.00006 0.00000 -0.00141 -0.00150 2.00066 A22 2.11309 0.00028 0.00000 -0.00185 -0.00200 2.11109 A23 2.05627 -0.00022 0.00000 0.00038 0.00043 2.05670 A24 2.05564 -0.00010 0.00000 0.00062 0.00068 2.05633 A25 1.80119 -0.00001 0.00000 0.00425 0.00401 1.80520 A26 1.59572 0.00018 0.00000 0.00516 0.00518 1.60090 A27 1.75112 0.00043 0.00000 0.01359 0.01381 1.76492 A28 2.06420 0.00004 0.00000 0.00144 0.00140 2.06561 A29 2.10733 -0.00055 0.00000 -0.01534 -0.01539 2.09193 A30 1.99957 0.00026 0.00000 0.00318 0.00304 2.00261 D1 1.10462 -0.00036 0.00000 0.00782 0.00774 1.11236 D2 -1.65416 -0.00035 0.00000 -0.00053 -0.00052 -1.65469 D3 3.04489 0.00004 0.00000 0.00461 0.00452 3.04941 D4 0.28611 0.00005 0.00000 -0.00374 -0.00375 0.28236 D5 -0.62610 -0.00006 0.00000 0.00299 0.00299 -0.62310 D6 2.89831 -0.00005 0.00000 -0.00536 -0.00528 2.89304 D7 0.06482 -0.00018 0.00000 -0.03869 -0.03867 0.02614 D8 -2.02092 -0.00027 0.00000 -0.04233 -0.04229 -2.06321 D9 2.24998 -0.00062 0.00000 -0.04823 -0.04822 2.20176 D10 -2.09726 -0.00018 0.00000 -0.03862 -0.03861 -2.13587 D11 2.10019 -0.00027 0.00000 -0.04226 -0.04223 2.05796 D12 0.08790 -0.00062 0.00000 -0.04816 -0.04816 0.03974 D13 2.17236 -0.00032 0.00000 -0.04036 -0.04035 2.13201 D14 0.08663 -0.00041 0.00000 -0.04400 -0.04397 0.04266 D15 -1.92566 -0.00076 0.00000 -0.04990 -0.04991 -1.97556 D16 -1.15672 0.00041 0.00000 0.03045 0.03053 -1.12619 D17 -3.07798 -0.00011 0.00000 0.00111 0.00130 -3.07668 D18 0.58290 0.00021 0.00000 0.02590 0.02588 0.60879 D19 1.60264 0.00031 0.00000 0.03750 0.03752 1.64016 D20 -0.31861 -0.00021 0.00000 0.00816 0.00829 -0.31033 D21 -2.94091 0.00011 0.00000 0.03295 0.03287 -2.90804 D22 0.04642 -0.00017 0.00000 -0.04594 -0.04597 0.00044 D23 2.13412 0.00017 0.00000 -0.04080 -0.04088 2.09324 D24 -2.13235 0.00000 0.00000 -0.04404 -0.04414 -2.17649 D25 2.21328 -0.00029 0.00000 -0.04619 -0.04608 2.16720 D26 -1.98220 0.00005 0.00000 -0.04105 -0.04099 -2.02319 D27 0.03451 -0.00012 0.00000 -0.04429 -0.04424 -0.00973 D28 -2.05549 -0.00004 0.00000 -0.04237 -0.04232 -2.09781 D29 0.03222 0.00031 0.00000 -0.03723 -0.03723 -0.00501 D30 2.04894 0.00013 0.00000 -0.04047 -0.04049 2.00845 D31 1.11417 -0.00013 0.00000 0.02098 0.02091 1.13508 D32 -1.65964 0.00002 0.00000 0.02340 0.02341 -1.63623 D33 -0.60971 -0.00013 0.00000 0.01320 0.01322 -0.59649 D34 2.89966 0.00002 0.00000 0.01562 0.01572 2.91539 D35 3.07467 -0.00039 0.00000 -0.00763 -0.00779 3.06688 D36 0.30086 -0.00025 0.00000 -0.00521 -0.00529 0.29557 D37 -1.16661 0.00028 0.00000 0.01826 0.01836 -1.14825 D38 0.56002 0.00050 0.00000 0.02727 0.02729 0.58730 D39 -3.09906 0.00002 0.00000 0.00539 0.00555 -3.09351 D40 1.60733 0.00011 0.00000 0.01579 0.01581 1.62314 D41 -2.94923 0.00033 0.00000 0.02481 0.02473 -2.92450 D42 -0.32513 -0.00015 0.00000 0.00292 0.00300 -0.32213 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.068180 0.001800 NO RMS Displacement 0.026348 0.001200 NO Predicted change in Energy=-1.392575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870716 -2.243293 1.407726 2 6 0 -0.572305 -0.941852 1.764190 3 6 0 -0.654287 0.101256 0.860773 4 6 0 0.842232 -0.372208 -0.578971 5 6 0 1.375210 -1.557197 -0.111335 6 6 0 0.610481 -2.706756 -0.053670 7 1 0 -0.710512 -3.031591 2.119533 8 1 0 0.051255 -0.799140 2.631289 9 1 0 2.248672 -1.502797 0.515795 10 1 0 -0.137196 -2.860658 -0.809846 11 1 0 1.029211 -3.607518 0.354223 12 1 0 -1.661689 -2.428301 0.704785 13 1 0 -0.354601 1.085852 1.168311 14 1 0 -1.423692 0.079409 0.111028 15 1 0 0.111561 -0.411705 -1.365305 16 1 0 1.425176 0.529107 -0.554706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381978 0.000000 3 C 2.417211 1.382375 0.000000 4 C 3.222129 2.795678 2.129930 0.000000 5 C 2.796865 2.772916 2.795410 1.380922 0.000000 6 C 2.131764 2.796155 3.212596 2.404114 1.381890 7 H 1.074127 2.124236 3.376740 4.094540 3.391290 8 H 2.105401 1.077522 2.107897 3.333719 3.138390 9 H 3.327831 3.135453 3.334542 2.110643 1.076656 10 H 2.415949 3.239876 3.439663 2.684206 2.115254 11 H 2.565287 3.414474 4.104359 3.372394 2.130792 12 H 1.074240 2.125706 2.727242 3.484992 3.263071 13 H 3.377411 2.124630 1.074161 2.571254 3.408145 14 H 2.717012 2.121504 1.074513 2.411322 3.249889 15 H 3.465441 3.246917 2.409372 1.074133 2.116932 16 H 4.099812 3.395722 2.551627 1.073676 2.133480 6 7 8 9 10 6 C 0.000000 7 H 2.563855 0.000000 8 H 3.340769 2.413715 0.000000 9 H 2.111274 3.696750 3.130349 0.000000 10 H 1.074480 2.989844 4.015815 3.048520 0.000000 11 H 1.073817 2.544533 3.745452 2.437836 1.809243 12 H 2.411545 1.808371 3.049551 4.022835 2.192058 13 H 4.099817 4.240853 2.420376 3.728795 4.419877 14 H 3.453650 3.771079 3.049431 4.019138 3.338723 15 H 2.690086 4.436632 4.015782 3.048977 2.523447 16 H 3.374251 4.938753 3.715166 2.439825 3.741204 11 12 13 14 15 11 H 0.000000 12 H 2.958782 0.000000 13 H 4.960383 3.777911 0.000000 14 H 4.435009 2.588011 1.809345 0.000000 15 H 3.743271 3.390627 2.979798 2.185808 0.000000 16 H 4.253775 4.456603 2.538968 2.959980 1.807701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074711 1.202712 -0.172114 2 6 0 1.387958 -0.011415 0.408950 3 6 0 1.053377 -1.214375 -0.184265 4 6 0 -1.076446 -1.196171 -0.173189 5 6 0 -1.384836 0.011082 0.422113 6 6 0 -1.057001 1.207830 -0.186115 7 1 0 1.278630 2.109574 0.366185 8 1 0 1.573167 -0.016437 1.470424 9 1 0 -1.556957 0.018191 1.484898 10 1 0 -1.082174 1.258565 -1.259101 11 1 0 -1.265206 2.135697 0.312681 12 1 0 1.109440 1.298996 -1.241467 13 1 0 1.264435 -2.131135 0.334221 14 1 0 1.076113 -1.288760 -1.255958 15 1 0 -1.109533 -1.264692 -1.244623 16 1 0 -1.274491 -2.117977 0.340456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390000 3.7789064 2.3907404 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0885289688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.000087 -0.001291 -0.012277 Ang= -1.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602694723 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516673 -0.000134994 0.000555562 2 6 -0.000584107 0.000167174 0.000509921 3 6 -0.001285112 -0.000606358 0.001792211 4 6 -0.000426581 0.001554725 0.000631820 5 6 0.000186374 -0.000669208 -0.001141197 6 6 0.001215513 0.000014485 -0.000463815 7 1 -0.000724434 -0.000116158 0.000038963 8 1 -0.000061576 0.000071366 -0.000941367 9 1 -0.000381985 -0.000049185 -0.000234100 10 1 0.000043553 -0.000512829 0.000161762 11 1 -0.000116521 0.000061412 0.000429258 12 1 0.000156956 0.000538770 -0.000166994 13 1 0.000199015 0.000117350 -0.000703391 14 1 0.000101493 -0.000001280 0.000133972 15 1 0.000159794 0.000082871 -0.000255454 16 1 0.001000946 -0.000518144 -0.000347151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792211 RMS 0.000603266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001146056 RMS 0.000319686 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19745 0.00229 0.01461 0.01684 0.01771 Eigenvalues --- 0.02018 0.02439 0.03111 0.03918 0.04175 Eigenvalues --- 0.04380 0.05228 0.05790 0.05871 0.05953 Eigenvalues --- 0.06343 0.06575 0.07179 0.07283 0.07639 Eigenvalues --- 0.08260 0.09481 0.10170 0.12305 0.15463 Eigenvalues --- 0.17690 0.20613 0.29982 0.31143 0.36132 Eigenvalues --- 0.38015 0.38184 0.38245 0.38555 0.38734 Eigenvalues --- 0.38801 0.38941 0.38964 0.41552 0.42305 Eigenvalues --- 0.46965 0.504461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59635 -0.54094 -0.23981 -0.22023 0.21552 R1 D42 D39 D17 D35 1 0.20130 -0.11573 -0.10977 0.10973 -0.10816 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06516 0.20130 0.00010 -0.19745 2 R2 -0.57952 -0.54094 -0.00002 0.00229 3 R3 0.00416 -0.00205 -0.00013 0.01461 4 R4 0.00345 -0.00254 0.00011 0.01684 5 R5 -0.06501 -0.22023 -0.00016 0.01771 6 R6 0.00000 0.00175 -0.00001 0.02018 7 R7 0.57924 0.59635 -0.00009 0.02439 8 R8 -0.00416 0.00111 0.00003 0.03111 9 R9 -0.00346 0.00251 -0.00074 0.03918 10 R10 -0.06425 -0.23981 0.00002 0.04175 11 R11 -0.00346 0.00260 -0.00077 0.04380 12 R12 -0.00416 0.00077 0.00024 0.05228 13 R13 0.06402 0.21552 0.00030 0.05790 14 R14 0.00000 0.00456 -0.00048 0.05871 15 R15 0.00345 -0.00208 -0.00062 0.05953 16 R16 0.00416 -0.00209 -0.00033 0.06343 17 A1 0.10875 0.09156 0.00027 0.06575 18 A2 -0.04593 -0.02543 0.00012 0.07179 19 A3 -0.02060 -0.03254 -0.00014 0.07283 20 A4 0.04675 -0.01752 -0.00015 0.07639 21 A5 0.00783 0.04247 0.00014 0.08260 22 A6 -0.01819 -0.00241 0.00009 0.09481 23 A7 -0.00113 -0.00841 -0.00008 0.10170 24 A8 -0.00917 -0.00807 -0.00010 0.12305 25 A9 0.01026 0.00951 0.00028 0.15463 26 A10 -0.10851 -0.08346 0.00035 0.17690 27 A11 0.04784 0.03966 -0.00023 0.20613 28 A12 0.02038 0.03605 0.00094 0.29982 29 A13 -0.04692 -0.01904 0.00112 0.31143 30 A14 -0.00857 -0.02140 -0.00006 0.36132 31 A15 0.01893 -0.01069 0.00007 0.38015 32 A16 -0.10761 -0.09726 -0.00003 0.38184 33 A17 -0.00991 -0.01439 -0.00004 0.38245 34 A18 -0.04498 -0.00488 -0.00011 0.38555 35 A19 0.02082 0.03439 -0.00003 0.38734 36 A20 0.04439 0.03461 0.00008 0.38801 37 A21 0.01779 -0.00980 -0.00004 0.38941 38 A22 0.00107 0.00212 -0.00006 0.38964 39 A23 0.00963 -0.00179 0.00135 0.41552 40 A24 -0.01073 -0.00218 -0.00102 0.42305 41 A25 0.10774 0.09537 0.00086 0.46965 42 A26 0.01009 0.03965 -0.00083 0.50446 43 A27 0.04561 0.01010 0.000001000.00000 44 A28 -0.02096 -0.03765 0.000001000.00000 45 A29 -0.04643 -0.04023 0.000001000.00000 46 A30 -0.01886 0.00238 0.000001000.00000 47 D1 0.05441 0.04160 0.000001000.00000 48 D2 0.05243 0.06050 0.000001000.00000 49 D3 0.16578 0.07116 0.000001000.00000 50 D4 0.16381 0.09006 0.000001000.00000 51 D5 -0.01431 -0.05405 0.000001000.00000 52 D6 -0.01629 -0.03514 0.000001000.00000 53 D7 0.00005 -0.00682 0.000001000.00000 54 D8 0.00053 0.00454 0.000001000.00000 55 D9 0.01173 -0.00842 0.000001000.00000 56 D10 -0.01178 -0.00760 0.000001000.00000 57 D11 -0.01130 0.00375 0.000001000.00000 58 D12 -0.00010 -0.00920 0.000001000.00000 59 D13 -0.00056 -0.01269 0.000001000.00000 60 D14 -0.00007 -0.00133 0.000001000.00000 61 D15 0.01113 -0.01429 0.000001000.00000 62 D16 0.05452 0.04693 0.000001000.00000 63 D17 0.16549 0.10973 0.000001000.00000 64 D18 -0.01385 -0.01650 0.000001000.00000 65 D19 0.05255 0.02440 0.000001000.00000 66 D20 0.16352 0.08721 0.000001000.00000 67 D21 -0.01583 -0.03902 0.000001000.00000 68 D22 -0.00076 -0.00115 0.000001000.00000 69 D23 0.00010 0.01427 0.000001000.00000 70 D24 0.01103 0.00062 0.000001000.00000 71 D25 -0.01240 0.00036 0.000001000.00000 72 D26 -0.01154 0.01578 0.000001000.00000 73 D27 -0.00060 0.00212 0.000001000.00000 74 D28 -0.00102 -0.01824 0.000001000.00000 75 D29 -0.00016 -0.00282 0.000001000.00000 76 D30 0.01078 -0.01648 0.000001000.00000 77 D31 -0.05547 -0.04920 0.000001000.00000 78 D32 -0.05316 -0.04316 0.000001000.00000 79 D33 0.01304 0.01401 0.000001000.00000 80 D34 0.01535 0.02005 0.000001000.00000 81 D35 -0.16733 -0.10816 0.000001000.00000 82 D36 -0.16502 -0.10212 0.000001000.00000 83 D37 -0.05494 -0.04876 0.000001000.00000 84 D38 0.01326 0.04163 0.000001000.00000 85 D39 -0.16613 -0.10977 0.000001000.00000 86 D40 -0.05308 -0.05472 0.000001000.00000 87 D41 0.01512 0.03568 0.000001000.00000 88 D42 -0.16427 -0.11573 0.000001000.00000 RFO step: Lambda0=5.429520687D-08 Lambda=-6.70444741D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356853 RMS(Int)= 0.00001827 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61156 -0.00016 0.00000 -0.00036 -0.00036 2.61120 R2 4.02845 0.00086 0.00000 0.00322 0.00322 4.03167 R3 2.02981 0.00000 0.00000 -0.00010 -0.00010 2.02970 R4 2.03002 -0.00010 0.00000 -0.00013 -0.00013 2.02989 R5 2.61231 -0.00051 0.00000 -0.00132 -0.00132 2.61099 R6 2.03622 -0.00078 0.00000 -0.00165 -0.00165 2.03457 R7 4.02498 0.00115 0.00000 0.00582 0.00582 4.03080 R8 2.02987 -0.00004 0.00000 -0.00034 -0.00034 2.02953 R9 2.03054 -0.00017 0.00000 -0.00033 -0.00033 2.03021 R10 2.60957 0.00060 0.00000 0.00183 0.00183 2.61139 R11 2.02982 0.00008 0.00000 0.00029 0.00029 2.03011 R12 2.02895 0.00010 0.00000 0.00036 0.00036 2.02931 R13 2.61139 -0.00007 0.00000 -0.00049 -0.00049 2.61091 R14 2.03458 -0.00045 0.00000 0.00027 0.00027 2.03486 R15 2.03047 -0.00007 0.00000 -0.00028 -0.00028 2.03019 R16 2.02922 0.00007 0.00000 0.00003 0.00003 2.02925 A1 1.80445 0.00009 0.00000 0.00049 0.00049 1.80493 A2 2.08058 0.00003 0.00000 0.00270 0.00271 2.08329 A3 2.08284 -0.00020 0.00000 -0.00187 -0.00187 2.08098 A4 1.76309 0.00021 0.00000 -0.00187 -0.00187 1.76122 A5 1.59637 -0.00003 0.00000 0.00088 0.00088 1.59725 A6 2.00100 0.00003 0.00000 -0.00074 -0.00074 2.00027 A7 2.12849 0.00043 0.00000 -0.00230 -0.00231 2.12618 A8 2.04570 -0.00007 0.00000 0.00114 0.00114 2.04684 A9 2.04911 -0.00041 0.00000 0.00080 0.00080 2.04991 A10 1.80529 0.00011 0.00000 0.00105 0.00105 1.80634 A11 2.08060 0.00020 0.00000 0.00722 0.00722 2.08782 A12 2.07501 0.00009 0.00000 -0.00012 -0.00012 2.07489 A13 1.77344 -0.00039 0.00000 -0.00910 -0.00909 1.76435 A14 1.59774 -0.00008 0.00000 -0.00057 -0.00057 1.59717 A15 2.00224 -0.00013 0.00000 -0.00303 -0.00306 1.99918 A16 1.80598 -0.00019 0.00000 -0.00355 -0.00355 1.80244 A17 1.59587 0.00005 0.00000 0.00599 0.00598 1.60185 A18 1.75137 0.00091 0.00000 0.00878 0.00878 1.76016 A19 2.07019 -0.00003 0.00000 -0.00226 -0.00227 2.06793 A20 2.09804 -0.00044 0.00000 -0.00489 -0.00489 2.09315 A21 2.00066 0.00011 0.00000 0.00196 0.00190 2.00256 A22 2.11109 0.00055 0.00000 0.00171 0.00171 2.11280 A23 2.05670 -0.00034 0.00000 -0.00054 -0.00054 2.05617 A24 2.05633 -0.00027 0.00000 -0.00028 -0.00028 2.05605 A25 1.80520 -0.00003 0.00000 -0.00179 -0.00179 1.80341 A26 1.60090 -0.00017 0.00000 -0.00252 -0.00251 1.59839 A27 1.76492 -0.00007 0.00000 -0.00622 -0.00621 1.75871 A28 2.06561 0.00009 0.00000 0.00330 0.00328 2.06889 A29 2.09193 0.00016 0.00000 0.00348 0.00346 2.09540 A30 2.00261 -0.00012 0.00000 -0.00145 -0.00148 2.00113 D1 1.11236 -0.00006 0.00000 0.00311 0.00311 1.11547 D2 -1.65469 0.00019 0.00000 0.00398 0.00398 -1.65071 D3 3.04941 0.00027 0.00000 0.00240 0.00240 3.05181 D4 0.28236 0.00052 0.00000 0.00327 0.00327 0.28564 D5 -0.62310 -0.00002 0.00000 0.00239 0.00239 -0.62071 D6 2.89304 0.00023 0.00000 0.00326 0.00326 2.89630 D7 0.02614 -0.00011 0.00000 -0.00382 -0.00382 0.02232 D8 -2.06321 -0.00015 0.00000 -0.00621 -0.00621 -2.06942 D9 2.20176 0.00002 0.00000 -0.00335 -0.00335 2.19841 D10 -2.13587 -0.00027 0.00000 -0.00621 -0.00621 -2.14209 D11 2.05796 -0.00031 0.00000 -0.00860 -0.00860 2.04936 D12 0.03974 -0.00014 0.00000 -0.00574 -0.00574 0.03400 D13 2.13201 -0.00032 0.00000 -0.00542 -0.00543 2.12658 D14 0.04266 -0.00036 0.00000 -0.00782 -0.00781 0.03484 D15 -1.97556 -0.00019 0.00000 -0.00495 -0.00495 -1.98052 D16 -1.12619 0.00014 0.00000 -0.00085 -0.00085 -1.12704 D17 -3.07668 0.00045 0.00000 0.00625 0.00626 -3.07042 D18 0.60879 0.00015 0.00000 -0.00094 -0.00094 0.60785 D19 1.64016 -0.00004 0.00000 -0.00166 -0.00166 1.63850 D20 -0.31033 0.00027 0.00000 0.00545 0.00546 -0.30487 D21 -2.90804 -0.00003 0.00000 -0.00174 -0.00174 -2.90979 D22 0.00044 0.00014 0.00000 -0.00045 -0.00045 -0.00001 D23 2.09324 0.00009 0.00000 -0.00166 -0.00168 2.09157 D24 -2.17649 0.00032 0.00000 0.00263 0.00264 -2.17384 D25 2.16720 0.00025 0.00000 0.00408 0.00408 2.17128 D26 -2.02319 0.00020 0.00000 0.00287 0.00285 -2.02033 D27 -0.00973 0.00043 0.00000 0.00716 0.00717 -0.00256 D28 -2.09781 0.00005 0.00000 -0.00034 -0.00034 -2.09814 D29 -0.00501 0.00000 0.00000 -0.00155 -0.00156 -0.00657 D30 2.00845 0.00023 0.00000 0.00273 0.00276 2.01121 D31 1.13508 -0.00041 0.00000 0.00322 0.00322 1.13830 D32 -1.63623 -0.00018 0.00000 0.00060 0.00059 -1.63563 D33 -0.59649 -0.00034 0.00000 -0.00103 -0.00102 -0.59752 D34 2.91539 -0.00011 0.00000 -0.00366 -0.00365 2.91173 D35 3.06688 0.00039 0.00000 0.00936 0.00936 3.07624 D36 0.29557 0.00061 0.00000 0.00673 0.00673 0.30230 D37 -1.14825 0.00042 0.00000 -0.00152 -0.00152 -1.14977 D38 0.58730 0.00023 0.00000 -0.00446 -0.00446 0.58284 D39 -3.09351 0.00046 0.00000 0.00585 0.00586 -3.08765 D40 1.62314 0.00017 0.00000 0.00106 0.00106 1.62419 D41 -2.92450 -0.00001 0.00000 -0.00188 -0.00189 -2.92639 D42 -0.32213 0.00021 0.00000 0.00843 0.00843 -0.31369 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.010167 0.001800 NO RMS Displacement 0.003569 0.001200 NO Predicted change in Energy=-3.354126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871110 -2.243366 1.407241 2 6 0 -0.571994 -0.943223 1.767099 3 6 0 -0.656073 0.100038 0.865118 4 6 0 0.840806 -0.369539 -0.580072 5 6 0 1.374144 -1.554831 -0.110761 6 6 0 0.612480 -2.706178 -0.054417 7 1 0 -0.713018 -3.035443 2.115234 8 1 0 0.053008 -0.802119 2.632336 9 1 0 2.247412 -1.499115 0.516771 10 1 0 -0.136648 -2.863413 -0.808258 11 1 0 1.027665 -3.606027 0.359117 12 1 0 -1.661992 -2.424033 0.703174 13 1 0 -0.352608 1.085951 1.163982 14 1 0 -1.426235 0.077907 0.116409 15 1 0 0.113101 -0.412122 -1.369201 16 1 0 1.429864 0.528122 -0.559953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381788 0.000000 3 C 2.414888 1.381678 0.000000 4 C 3.223554 2.798987 2.133007 0.000000 5 C 2.796351 2.772702 2.795123 1.381891 0.000000 6 C 2.133466 2.798019 3.213973 2.405895 1.381632 7 H 1.074073 2.125669 3.375985 4.097082 3.391682 8 H 2.105242 1.076649 2.107070 3.335763 3.136329 9 H 3.327465 3.133909 3.332996 2.111291 1.076800 10 H 2.415021 3.241777 3.442678 2.688288 2.116927 11 H 2.561397 3.410549 4.101942 3.375181 2.132659 12 H 1.074172 2.124342 2.721955 3.483054 3.261307 13 H 3.378220 2.128245 1.073980 2.566011 3.402995 14 H 2.713433 2.120663 1.074339 2.413455 3.249548 15 H 3.468538 3.253890 2.417874 1.074287 2.116527 16 H 4.104325 3.404037 2.562267 1.073867 2.131566 6 7 8 9 10 6 C 0.000000 7 H 2.563736 0.000000 8 H 3.340224 2.417008 0.000000 9 H 2.110986 3.698585 3.126792 0.000000 10 H 1.074333 2.984727 4.015294 3.049713 0.000000 11 H 1.073832 2.537615 3.738901 2.439613 1.808276 12 H 2.413871 1.807840 3.048524 4.021649 2.191839 13 H 4.098309 4.245074 2.425983 3.723111 4.419711 14 H 3.454948 3.767881 3.048359 4.017831 3.342066 15 H 2.690861 4.439095 4.020945 3.048562 2.527026 16 H 3.374075 4.944447 3.722362 2.436680 3.744079 11 12 13 14 15 11 H 0.000000 12 H 2.957996 0.000000 13 H 4.956573 3.774496 0.000000 14 H 4.433046 2.580616 1.807274 0.000000 15 H 3.744935 3.390203 2.979618 2.194702 0.000000 16 H 4.254132 4.457610 2.541719 2.969421 1.809090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084111 1.193686 -0.173475 2 6 0 1.388826 -0.021147 0.410193 3 6 0 1.046232 -1.220885 -0.183350 4 6 0 -1.086526 -1.189512 -0.174517 5 6 0 -1.383530 0.020937 0.422329 6 6 0 -1.049207 1.216071 -0.184951 7 1 0 1.294075 2.101821 0.360227 8 1 0 1.571845 -0.026700 1.471158 9 1 0 -1.554430 0.028318 1.485454 10 1 0 -1.072500 1.270887 -1.257631 11 1 0 -1.242756 2.146259 0.315454 12 1 0 1.119244 1.285208 -1.243164 13 1 0 1.241404 -2.142831 0.331777 14 1 0 1.069035 -1.294892 -1.254895 15 1 0 -1.125297 -1.255561 -1.246070 16 1 0 -1.300053 -2.107414 0.340313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385517 3.7751679 2.3895094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0471137688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000006 -0.000095 0.003863 Ang= -0.44 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602732442 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088245 -0.000086843 0.000705303 2 6 -0.000515099 -0.000081392 0.000447545 3 6 -0.000773394 0.000279097 0.000113216 4 6 0.000399111 0.000053071 0.000696876 5 6 0.000083211 -0.000666361 -0.001530483 6 6 0.000614466 0.000015109 0.000198547 7 1 -0.000595794 0.000022744 0.000170760 8 1 0.000263927 0.000104136 -0.000405640 9 1 -0.000492238 -0.000049794 -0.000253666 10 1 0.000170803 -0.000272556 -0.000118358 11 1 0.000384937 0.000241368 0.000159658 12 1 0.000169261 0.000427709 -0.000298029 13 1 0.000014980 -0.000030508 0.000168939 14 1 -0.000014815 -0.000179772 -0.000054517 15 1 -0.000108486 0.000436309 0.000060550 16 1 0.000310884 -0.000212317 -0.000060700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530483 RMS 0.000396264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001002054 RMS 0.000255534 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19783 0.00214 0.01125 0.01571 0.01737 Eigenvalues --- 0.02011 0.02458 0.03097 0.03828 0.04184 Eigenvalues --- 0.04893 0.05225 0.05775 0.05895 0.06169 Eigenvalues --- 0.06398 0.06726 0.07181 0.07286 0.07671 Eigenvalues --- 0.08323 0.09592 0.10132 0.12307 0.15421 Eigenvalues --- 0.17734 0.20641 0.29229 0.30811 0.36145 Eigenvalues --- 0.38016 0.38185 0.38245 0.38556 0.38735 Eigenvalues --- 0.38802 0.38942 0.38966 0.41211 0.42064 Eigenvalues --- 0.46887 0.502781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58856 -0.54578 -0.24012 -0.21968 0.21660 R1 D42 D35 D39 D36 1 0.20133 -0.12373 -0.11667 -0.11495 -0.10782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06501 0.20133 -0.00028 -0.19783 2 R2 -0.57949 -0.54578 -0.00027 0.00214 3 R3 0.00416 -0.00196 0.00042 0.01125 4 R4 0.00345 -0.00256 -0.00014 0.01571 5 R5 -0.06506 -0.21968 -0.00002 0.01737 6 R6 0.00000 0.00229 -0.00004 0.02011 7 R7 0.57905 0.58856 0.00000 0.02458 8 R8 -0.00416 0.00128 0.00004 0.03097 9 R9 -0.00346 0.00248 0.00019 0.03828 10 R10 -0.06426 -0.24012 0.00004 0.04184 11 R11 -0.00346 0.00241 0.00009 0.04893 12 R12 -0.00416 0.00063 0.00019 0.05225 13 R13 0.06419 0.21660 0.00004 0.05775 14 R14 0.00000 0.00501 -0.00001 0.05895 15 R15 0.00345 -0.00193 0.00006 0.06169 16 R16 0.00415 -0.00202 -0.00010 0.06398 17 A1 0.10863 0.09098 0.00012 0.06726 18 A2 -0.04590 -0.02740 0.00000 0.07181 19 A3 -0.02056 -0.03075 0.00001 0.07286 20 A4 0.04650 -0.01704 0.00001 0.07671 21 A5 0.00804 0.04267 0.00021 0.08323 22 A6 -0.01819 -0.00210 -0.00021 0.09592 23 A7 -0.00093 -0.00744 -0.00014 0.10132 24 A8 -0.00935 -0.00905 -0.00001 0.12307 25 A9 0.01020 0.01000 0.00015 0.15421 26 A10 -0.10843 -0.08348 0.00005 0.17734 27 A11 0.04698 0.03459 -0.00035 0.20641 28 A12 0.02024 0.03477 0.00145 0.29229 29 A13 -0.04623 -0.01192 0.00074 0.30811 30 A14 -0.00864 -0.02033 0.00023 0.36145 31 A15 0.01841 -0.00928 0.00000 0.38016 32 A16 -0.10753 -0.09510 0.00002 0.38185 33 A17 -0.01021 -0.01772 0.00003 0.38245 34 A18 -0.04545 -0.01253 0.00001 0.38556 35 A19 0.02125 0.03606 0.00000 0.38735 36 A20 0.04521 0.03921 -0.00002 0.38802 37 A21 0.01853 -0.01060 0.00004 0.38942 38 A22 0.00086 -0.00025 0.00004 0.38966 39 A23 0.00977 -0.00110 -0.00085 0.41211 40 A24 -0.01067 -0.00147 -0.00085 0.42064 41 A25 0.10793 0.09706 -0.00039 0.46887 42 A26 0.00971 0.04191 -0.00084 0.50278 43 A27 0.04523 0.01362 0.000001000.00000 44 A28 -0.02048 -0.03971 0.000001000.00000 45 A29 -0.04557 -0.04165 0.000001000.00000 46 A30 -0.01825 0.00362 0.000001000.00000 47 D1 0.05436 0.03880 0.000001000.00000 48 D2 0.05248 0.05608 0.000001000.00000 49 D3 0.16579 0.06789 0.000001000.00000 50 D4 0.16390 0.08517 0.000001000.00000 51 D5 -0.01430 -0.05707 0.000001000.00000 52 D6 -0.01618 -0.03979 0.000001000.00000 53 D7 0.00000 -0.00246 0.000001000.00000 54 D8 0.00041 0.01050 0.000001000.00000 55 D9 0.01146 -0.00424 0.000001000.00000 56 D10 -0.01165 -0.00098 0.000001000.00000 57 D11 -0.01124 0.01198 0.000001000.00000 58 D12 -0.00019 -0.00276 0.000001000.00000 59 D13 -0.00043 -0.00641 0.000001000.00000 60 D14 -0.00002 0.00655 0.000001000.00000 61 D15 0.01103 -0.00819 0.000001000.00000 62 D16 0.05470 0.04635 0.000001000.00000 63 D17 0.16615 0.10341 0.000001000.00000 64 D18 -0.01375 -0.01620 0.000001000.00000 65 D19 0.05259 0.02515 0.000001000.00000 66 D20 0.16403 0.08221 0.000001000.00000 67 D21 -0.01586 -0.03740 0.000001000.00000 68 D22 -0.00075 0.00082 0.000001000.00000 69 D23 0.00002 0.01697 0.000001000.00000 70 D24 0.01098 0.00048 0.000001000.00000 71 D25 -0.01212 0.00039 0.000001000.00000 72 D26 -0.01134 0.01654 0.000001000.00000 73 D27 -0.00039 0.00005 0.000001000.00000 74 D28 -0.00085 -0.01525 0.000001000.00000 75 D29 -0.00008 0.00090 0.000001000.00000 76 D30 0.01088 -0.01559 0.000001000.00000 77 D31 -0.05566 -0.05235 0.000001000.00000 78 D32 -0.05338 -0.04350 0.000001000.00000 79 D33 0.01280 0.01281 0.000001000.00000 80 D34 0.01508 0.02167 0.000001000.00000 81 D35 -0.16699 -0.11667 0.000001000.00000 82 D36 -0.16471 -0.10782 0.000001000.00000 83 D37 -0.05489 -0.04875 0.000001000.00000 84 D38 0.01353 0.04508 0.000001000.00000 85 D39 -0.16646 -0.11495 0.000001000.00000 86 D40 -0.05302 -0.05753 0.000001000.00000 87 D41 0.01540 0.03630 0.000001000.00000 88 D42 -0.16459 -0.12373 0.000001000.00000 RFO step: Lambda0=4.024603762D-07 Lambda=-6.81052588D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01486028 RMS(Int)= 0.00011144 Iteration 2 RMS(Cart)= 0.00013118 RMS(Int)= 0.00002507 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61120 -0.00011 0.00000 0.00019 0.00019 2.61139 R2 4.03167 0.00100 0.00000 0.00681 0.00681 4.03847 R3 2.02970 0.00001 0.00000 -0.00034 -0.00034 2.02936 R4 2.02989 0.00000 0.00000 0.00034 0.00034 2.03023 R5 2.61099 -0.00001 0.00000 0.00003 0.00003 2.61102 R6 2.03457 -0.00016 0.00000 0.00077 0.00077 2.03534 R7 4.03080 0.00063 0.00000 0.01070 0.01071 4.04151 R8 2.02953 0.00002 0.00000 -0.00009 -0.00009 2.02944 R9 2.03021 0.00005 0.00000 0.00025 0.00025 2.03045 R10 2.61139 0.00002 0.00000 -0.00230 -0.00230 2.60910 R11 2.03011 0.00001 0.00000 -0.00022 -0.00022 2.02989 R12 2.02931 -0.00001 0.00000 -0.00020 -0.00020 2.02911 R13 2.61091 -0.00047 0.00000 -0.00077 -0.00077 2.61014 R14 2.03486 -0.00055 0.00000 0.00013 0.00013 2.03498 R15 2.03019 0.00000 0.00000 -0.00045 -0.00045 2.02975 R16 2.02925 0.00001 0.00000 -0.00011 -0.00011 2.02914 A1 1.80493 0.00006 0.00000 -0.00154 -0.00165 1.80329 A2 2.08329 -0.00009 0.00000 0.00717 0.00719 2.09048 A3 2.08098 -0.00011 0.00000 -0.00680 -0.00680 2.07418 A4 1.76122 0.00034 0.00000 -0.00187 -0.00182 1.75939 A5 1.59725 -0.00018 0.00000 0.00144 0.00146 1.59871 A6 2.00027 0.00009 0.00000 0.00032 0.00031 2.00058 A7 2.12618 0.00042 0.00000 -0.00087 -0.00091 2.12527 A8 2.04684 -0.00008 0.00000 0.00401 0.00403 2.05087 A9 2.04991 -0.00038 0.00000 -0.00203 -0.00201 2.04790 A10 1.80634 -0.00012 0.00000 -0.00153 -0.00160 1.80474 A11 2.08782 -0.00026 0.00000 0.00065 0.00065 2.08847 A12 2.07489 0.00017 0.00000 0.00187 0.00186 2.07675 A13 1.76435 0.00023 0.00000 0.00271 0.00275 1.76710 A14 1.59717 -0.00009 0.00000 -0.00802 -0.00800 1.58916 A15 1.99918 0.00010 0.00000 0.00089 0.00089 2.00007 A16 1.80244 0.00024 0.00000 -0.00432 -0.00437 1.79807 A17 1.60185 -0.00041 0.00000 -0.00414 -0.00411 1.59774 A18 1.76016 0.00029 0.00000 -0.00572 -0.00569 1.75446 A19 2.06793 0.00017 0.00000 0.00747 0.00745 2.07537 A20 2.09315 -0.00021 0.00000 0.00037 0.00034 2.09348 A21 2.00256 -0.00002 0.00000 -0.00048 -0.00053 2.00203 A22 2.11280 0.00060 0.00000 0.00560 0.00555 2.11835 A23 2.05617 -0.00035 0.00000 -0.00100 -0.00098 2.05519 A24 2.05605 -0.00033 0.00000 -0.00276 -0.00275 2.05330 A25 1.80341 -0.00004 0.00000 -0.00265 -0.00274 1.80067 A26 1.59839 -0.00007 0.00000 -0.00424 -0.00420 1.59419 A27 1.75871 0.00033 0.00000 -0.00223 -0.00221 1.75650 A28 2.06889 -0.00001 0.00000 0.00684 0.00683 2.07572 A29 2.09540 -0.00017 0.00000 -0.00319 -0.00319 2.09220 A30 2.00113 0.00007 0.00000 0.00123 0.00121 2.00234 D1 1.11547 -0.00017 0.00000 0.01640 0.01639 1.13186 D2 -1.65071 0.00002 0.00000 0.01345 0.01345 -1.63726 D3 3.05181 0.00025 0.00000 0.01639 0.01637 3.06818 D4 0.28564 0.00044 0.00000 0.01344 0.01343 0.29906 D5 -0.62071 0.00004 0.00000 0.01790 0.01790 -0.60281 D6 2.89630 0.00023 0.00000 0.01495 0.01496 2.91126 D7 0.02232 -0.00008 0.00000 -0.02547 -0.02548 -0.00315 D8 -2.06942 -0.00005 0.00000 -0.03093 -0.03093 -2.10035 D9 2.19841 -0.00014 0.00000 -0.03097 -0.03098 2.16743 D10 -2.14209 -0.00015 0.00000 -0.03198 -0.03198 -2.17407 D11 2.04936 -0.00011 0.00000 -0.03744 -0.03743 2.01193 D12 0.03400 -0.00021 0.00000 -0.03748 -0.03748 -0.00348 D13 2.12658 -0.00024 0.00000 -0.03241 -0.03241 2.09417 D14 0.03484 -0.00020 0.00000 -0.03786 -0.03786 -0.00302 D15 -1.98052 -0.00030 0.00000 -0.03791 -0.03791 -2.01843 D16 -1.12704 0.00020 0.00000 0.00533 0.00537 -1.12168 D17 -3.07042 0.00012 0.00000 0.00272 0.00275 -3.06767 D18 0.60785 0.00008 0.00000 -0.00450 -0.00450 0.60335 D19 1.63850 0.00007 0.00000 0.00952 0.00954 1.64804 D20 -0.30487 -0.00001 0.00000 0.00691 0.00692 -0.29795 D21 -2.90979 -0.00006 0.00000 -0.00031 -0.00033 -2.91012 D22 -0.00001 0.00023 0.00000 -0.01845 -0.01844 -0.01845 D23 2.09157 0.00033 0.00000 -0.01261 -0.01260 2.07896 D24 -2.17384 0.00024 0.00000 -0.01476 -0.01476 -2.18860 D25 2.17128 -0.00001 0.00000 -0.01720 -0.01719 2.15408 D26 -2.02033 0.00009 0.00000 -0.01136 -0.01136 -2.03169 D27 -0.00256 0.00001 0.00000 -0.01351 -0.01351 -0.01607 D28 -2.09814 0.00010 0.00000 -0.01779 -0.01779 -2.11593 D29 -0.00657 0.00020 0.00000 -0.01195 -0.01196 -0.01853 D30 2.01121 0.00012 0.00000 -0.01411 -0.01411 1.99710 D31 1.13830 -0.00046 0.00000 0.01339 0.01336 1.15166 D32 -1.63563 -0.00015 0.00000 0.00842 0.00840 -1.62724 D33 -0.59752 -0.00017 0.00000 0.01838 0.01839 -0.57913 D34 2.91173 0.00015 0.00000 0.01340 0.01343 2.92516 D35 3.07624 -0.00004 0.00000 0.00338 0.00335 3.07958 D36 0.30230 0.00028 0.00000 -0.00159 -0.00161 0.30069 D37 -1.14977 0.00055 0.00000 0.00772 0.00775 -1.14202 D38 0.58284 0.00044 0.00000 0.00338 0.00337 0.58621 D39 -3.08765 0.00024 0.00000 0.01392 0.01394 -3.07371 D40 1.62419 0.00022 0.00000 0.01305 0.01306 1.63725 D41 -2.92639 0.00012 0.00000 0.00871 0.00868 -2.91770 D42 -0.31369 -0.00008 0.00000 0.01925 0.01925 -0.29444 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.047077 0.001800 NO RMS Displacement 0.014870 0.001200 NO Predicted change in Energy=-3.464678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877056 -2.241898 1.399486 2 6 0 -0.569063 -0.946304 1.768524 3 6 0 -0.651357 0.103853 0.874387 4 6 0 0.833858 -0.373148 -0.588667 5 6 0 1.371774 -1.552366 -0.112895 6 6 0 0.622100 -2.710711 -0.049584 7 1 0 -0.737371 -3.043537 2.100276 8 1 0 0.058056 -0.811260 2.633701 9 1 0 2.246268 -1.488364 0.512250 10 1 0 -0.124248 -2.888325 -0.801315 11 1 0 1.044654 -3.598334 0.382349 12 1 0 -1.662021 -2.404320 0.684166 13 1 0 -0.339062 1.085645 1.177515 14 1 0 -1.421682 0.090945 0.125444 15 1 0 0.094891 -0.416287 -1.367066 16 1 0 1.419059 0.527020 -0.574753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381888 0.000000 3 C 2.414377 1.381695 0.000000 4 C 3.220591 2.802328 2.138673 0.000000 5 C 2.796424 2.770180 2.794789 1.380676 0.000000 6 C 2.137068 2.799557 3.224466 2.408246 1.381224 7 H 1.073891 2.129971 3.378796 4.102457 3.401501 8 H 2.108186 1.077054 2.106154 3.343272 3.133510 9 H 3.333190 3.130199 3.326037 2.109650 1.076867 10 H 2.414148 3.251674 3.469719 2.699871 2.120564 11 H 2.562705 3.399828 4.101797 3.374779 2.130319 12 H 1.074353 2.120425 2.710822 3.460517 3.250391 13 H 3.378055 2.128616 1.073932 2.573561 3.398709 14 H 2.713294 2.121923 1.074470 2.410975 3.249719 15 H 3.454179 3.248643 2.418997 1.074169 2.119918 16 H 4.103252 3.407970 2.562362 1.073758 2.130586 6 7 8 9 10 6 C 0.000000 7 H 2.565314 0.000000 8 H 3.335577 2.429055 0.000000 9 H 2.108959 3.720550 3.122066 0.000000 10 H 1.074096 2.969720 4.018304 3.050359 0.000000 11 H 1.073775 2.536669 3.716147 2.431610 1.808730 12 H 2.418569 1.808022 3.049130 4.017867 2.192181 13 H 4.103891 4.249739 2.424135 3.708373 4.444587 14 H 3.472313 3.767390 3.048763 4.012193 3.379093 15 H 2.697794 4.429173 4.020386 3.051164 2.545402 16 H 3.375477 4.955285 3.733296 2.434671 3.754692 11 12 13 14 15 11 H 0.000000 12 H 2.973694 0.000000 13 H 4.948396 3.764767 0.000000 14 H 4.445177 2.568323 1.807858 0.000000 15 H 3.753389 3.353591 2.986471 2.187434 0.000000 16 H 4.251444 4.435165 2.544306 2.958082 1.808593 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063277 1.208946 -0.183973 2 6 0 1.388000 0.005204 0.411993 3 6 0 1.070915 -1.205397 -0.173654 4 6 0 -1.067729 -1.205805 -0.184574 5 6 0 -1.382147 -0.005307 0.420580 6 6 0 -1.073760 1.202413 -0.174477 7 1 0 1.264084 2.130002 0.330396 8 1 0 1.569056 0.008652 1.473715 9 1 0 -1.552942 -0.009273 1.483809 10 1 0 -1.103868 1.276584 -1.245586 11 1 0 -1.272526 2.120851 0.345097 12 1 0 1.088288 1.280056 -1.255678 13 1 0 1.277884 -2.119668 0.350372 14 1 0 1.096131 -1.288231 -1.244629 15 1 0 -1.091183 -1.268763 -1.256641 16 1 0 -1.266259 -2.130535 0.323773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350756 3.7713591 2.3871793 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9848136101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000045 -0.000081 -0.008547 Ang= 0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602751982 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036223 0.000367949 -0.000045434 2 6 -0.000506955 0.000565815 0.000708545 3 6 -0.000905588 -0.000394440 0.000033906 4 6 0.000418756 0.000745389 0.001182804 5 6 0.000790308 -0.000701296 -0.002405885 6 6 -0.000562135 -0.000116859 0.001467231 7 1 -0.000176085 0.000280336 0.000353446 8 1 -0.000116180 -0.000318844 -0.000456064 9 1 -0.000560776 0.000162689 -0.000238297 10 1 0.000355654 -0.000026183 -0.000371057 11 1 0.000462585 0.000013697 -0.000322429 12 1 0.000094831 0.000047999 -0.000080609 13 1 0.000063858 -0.000064665 0.000141225 14 1 -0.000100736 -0.000143949 0.000340107 15 1 0.000262300 -0.000199479 -0.000174103 16 1 0.000443939 -0.000218161 -0.000133384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002405885 RMS 0.000574532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001087379 RMS 0.000282895 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 24 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19733 0.00218 0.01165 0.01688 0.01918 Eigenvalues --- 0.02285 0.02445 0.03138 0.03825 0.04135 Eigenvalues --- 0.04850 0.05153 0.05784 0.05891 0.06172 Eigenvalues --- 0.06393 0.06720 0.07162 0.07285 0.07690 Eigenvalues --- 0.08246 0.09612 0.10087 0.12329 0.15427 Eigenvalues --- 0.17761 0.20513 0.27976 0.30653 0.36136 Eigenvalues --- 0.38016 0.38185 0.38246 0.38557 0.38735 Eigenvalues --- 0.38802 0.38942 0.38966 0.40694 0.41928 Eigenvalues --- 0.46979 0.499911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58473 -0.54978 -0.23983 -0.21989 0.21628 R1 D42 D35 D39 D36 1 0.20217 -0.12249 -0.11709 -0.11168 -0.10633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06490 0.20217 0.00038 -0.19733 2 R2 -0.57921 -0.54978 0.00003 0.00218 3 R3 0.00416 -0.00194 0.00000 0.01165 4 R4 0.00346 -0.00244 -0.00014 0.01688 5 R5 -0.06502 -0.21989 -0.00022 0.01918 6 R6 0.00000 0.00225 0.00008 0.02285 7 R7 0.57925 0.58473 -0.00040 0.02445 8 R8 -0.00416 0.00134 -0.00008 0.03138 9 R9 -0.00346 0.00254 -0.00004 0.03825 10 R10 -0.06428 -0.23983 -0.00043 0.04135 11 R11 -0.00346 0.00248 0.00040 0.04850 12 R12 -0.00416 0.00062 -0.00013 0.05153 13 R13 0.06442 0.21628 0.00026 0.05784 14 R14 0.00000 0.00456 0.00019 0.05891 15 R15 0.00346 -0.00191 0.00000 0.06172 16 R16 0.00416 -0.00194 -0.00024 0.06393 17 A1 0.10852 0.09243 0.00003 0.06720 18 A2 -0.04612 -0.02753 0.00042 0.07162 19 A3 -0.02015 -0.03102 -0.00004 0.07285 20 A4 0.04606 -0.01878 0.00015 0.07690 21 A5 0.00855 0.04474 -0.00013 0.08246 22 A6 -0.01817 -0.00230 0.00032 0.09612 23 A7 0.00046 -0.00612 -0.00037 0.10087 24 A8 -0.01008 -0.01015 0.00020 0.12329 25 A9 0.00962 0.01032 -0.00021 0.15427 26 A10 -0.10838 -0.08247 0.00010 0.17761 27 A11 0.04644 0.03419 -0.00092 0.20513 28 A12 0.01988 0.03402 0.00141 0.27976 29 A13 -0.04594 -0.01082 0.00024 0.30653 30 A14 -0.00866 -0.02040 0.00017 0.36136 31 A15 0.01802 -0.00998 0.00002 0.38016 32 A16 -0.10790 -0.09535 -0.00014 0.38185 33 A17 -0.00917 -0.01467 -0.00003 0.38246 34 A18 -0.04554 -0.01325 -0.00002 0.38557 35 A19 0.02000 0.03434 -0.00003 0.38735 36 A20 0.04452 0.03849 0.00005 0.38802 37 A21 0.01773 -0.01098 0.00006 0.38942 38 A22 -0.00049 -0.00055 -0.00008 0.38966 39 A23 0.01048 -0.00157 -0.00120 0.40694 40 A24 -0.00999 -0.00127 0.00001 0.41928 41 A25 0.10778 0.09714 -0.00008 0.46979 42 A26 0.00936 0.04128 -0.00109 0.49991 43 A27 0.04549 0.01398 0.000001000.00000 44 A28 -0.02020 -0.03818 0.000001000.00000 45 A29 -0.04454 -0.04167 0.000001000.00000 46 A30 -0.01773 0.00370 0.000001000.00000 47 D1 0.05434 0.03908 0.000001000.00000 48 D2 0.05239 0.05492 0.000001000.00000 49 D3 0.16622 0.06769 0.000001000.00000 50 D4 0.16427 0.08353 0.000001000.00000 51 D5 -0.01397 -0.05904 0.000001000.00000 52 D6 -0.01592 -0.04320 0.000001000.00000 53 D7 -0.00068 -0.00720 0.000001000.00000 54 D8 0.00010 0.00493 0.000001000.00000 55 D9 0.01095 -0.00952 0.000001000.00000 56 D10 -0.01184 -0.00542 0.000001000.00000 57 D11 -0.01106 0.00671 0.000001000.00000 58 D12 -0.00021 -0.00775 0.000001000.00000 59 D13 -0.00074 -0.01082 0.000001000.00000 60 D14 0.00003 0.00131 0.000001000.00000 61 D15 0.01089 -0.01315 0.000001000.00000 62 D16 0.05465 0.05035 0.000001000.00000 63 D17 0.16613 0.10564 0.000001000.00000 64 D18 -0.01393 -0.01208 0.000001000.00000 65 D19 0.05260 0.03039 0.000001000.00000 66 D20 0.16409 0.08568 0.000001000.00000 67 D21 -0.01598 -0.03203 0.000001000.00000 68 D22 0.00044 -0.00181 0.000001000.00000 69 D23 0.00077 0.01395 0.000001000.00000 70 D24 0.01153 -0.00207 0.000001000.00000 71 D25 -0.01168 -0.00203 0.000001000.00000 72 D26 -0.01135 0.01373 0.000001000.00000 73 D27 -0.00060 -0.00229 0.000001000.00000 74 D28 -0.00044 -0.01818 0.000001000.00000 75 D29 -0.00011 -0.00242 0.000001000.00000 76 D30 0.01065 -0.01844 0.000001000.00000 77 D31 -0.05511 -0.05154 0.000001000.00000 78 D32 -0.05314 -0.04078 0.000001000.00000 79 D33 0.01370 0.01167 0.000001000.00000 80 D34 0.01567 0.02243 0.000001000.00000 81 D35 -0.16681 -0.11709 0.000001000.00000 82 D36 -0.16484 -0.10633 0.000001000.00000 83 D37 -0.05538 -0.04552 0.000001000.00000 84 D38 0.01351 0.04909 0.000001000.00000 85 D39 -0.16688 -0.11168 0.000001000.00000 86 D40 -0.05327 -0.05633 0.000001000.00000 87 D41 0.01561 0.03828 0.000001000.00000 88 D42 -0.16477 -0.12249 0.000001000.00000 RFO step: Lambda0=7.203509044D-07 Lambda=-4.53063940D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00385074 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 -0.00040 0.00000 -0.00091 -0.00091 2.61048 R2 4.03847 0.00079 0.00000 0.00937 0.00937 4.04784 R3 2.02936 0.00000 0.00000 0.00000 0.00000 2.02936 R4 2.03023 -0.00002 0.00000 -0.00026 -0.00026 2.02997 R5 2.61102 -0.00044 0.00000 -0.00059 -0.00059 2.61043 R6 2.03534 -0.00047 0.00000 -0.00099 -0.00099 2.03435 R7 4.04151 0.00109 0.00000 0.00701 0.00701 4.04852 R8 2.02944 0.00000 0.00000 -0.00008 -0.00008 2.02936 R9 2.03045 -0.00016 0.00000 -0.00049 -0.00049 2.02997 R10 2.60910 -0.00025 0.00000 0.00081 0.00081 2.60991 R11 2.02989 -0.00005 0.00000 -0.00002 -0.00002 2.02987 R12 2.02911 0.00006 0.00000 0.00014 0.00014 2.02925 R13 2.61014 0.00006 0.00000 0.00025 0.00025 2.61038 R14 2.03498 -0.00058 0.00000 -0.00067 -0.00067 2.03432 R15 2.02975 0.00002 0.00000 0.00008 0.00008 2.02982 R16 2.02914 0.00004 0.00000 0.00013 0.00013 2.02927 A1 1.80329 0.00027 0.00000 -0.00072 -0.00072 1.80257 A2 2.09048 -0.00035 0.00000 -0.00182 -0.00182 2.08866 A3 2.07418 0.00008 0.00000 0.00310 0.00309 2.07727 A4 1.75939 0.00025 0.00000 0.00109 0.00109 1.76049 A5 1.59871 -0.00023 0.00000 -0.00506 -0.00505 1.59366 A6 2.00058 0.00012 0.00000 0.00117 0.00116 2.00174 A7 2.12527 0.00004 0.00000 -0.00011 -0.00011 2.12516 A8 2.05087 -0.00030 0.00000 -0.00352 -0.00352 2.04735 A9 2.04790 0.00020 0.00000 0.00303 0.00303 2.05093 A10 1.80474 0.00010 0.00000 -0.00018 -0.00018 1.80456 A11 2.08847 -0.00021 0.00000 0.00006 0.00006 2.08853 A12 2.07675 -0.00002 0.00000 -0.00207 -0.00207 2.07468 A13 1.76710 0.00004 0.00000 -0.00284 -0.00284 1.76426 A14 1.58916 0.00011 0.00000 0.00448 0.00448 1.59364 A15 2.00007 0.00012 0.00000 0.00138 0.00138 2.00145 A16 1.79807 0.00015 0.00000 0.00042 0.00042 1.79849 A17 1.59774 -0.00010 0.00000 0.00223 0.00223 1.59997 A18 1.75446 0.00047 0.00000 0.00547 0.00548 1.75994 A19 2.07537 -0.00025 0.00000 -0.00393 -0.00394 2.07143 A20 2.09348 -0.00015 0.00000 -0.00196 -0.00197 2.09151 A21 2.00203 0.00013 0.00000 0.00196 0.00194 2.00396 A22 2.11835 0.00029 0.00000 0.00048 0.00048 2.11883 A23 2.05519 -0.00036 0.00000 -0.00111 -0.00111 2.05407 A24 2.05330 -0.00006 0.00000 0.00163 0.00163 2.05492 A25 1.80067 0.00006 0.00000 0.00008 0.00008 1.80075 A26 1.59419 0.00008 0.00000 -0.00028 -0.00028 1.59390 A27 1.75650 0.00052 0.00000 0.00698 0.00698 1.76349 A28 2.07572 -0.00016 0.00000 -0.00215 -0.00215 2.07357 A29 2.09220 -0.00023 0.00000 -0.00219 -0.00220 2.09000 A30 2.00234 0.00007 0.00000 0.00103 0.00102 2.00336 D1 1.13186 -0.00017 0.00000 0.00011 0.00011 1.13197 D2 -1.63726 -0.00004 0.00000 0.00132 0.00132 -1.63594 D3 3.06818 0.00018 0.00000 0.00011 0.00011 3.06829 D4 0.29906 0.00030 0.00000 0.00132 0.00132 0.30038 D5 -0.60281 -0.00009 0.00000 0.00553 0.00554 -0.59728 D6 2.91126 0.00004 0.00000 0.00674 0.00674 2.91800 D7 -0.00315 -0.00014 0.00000 0.00230 0.00230 -0.00086 D8 -2.10035 0.00000 0.00000 0.00460 0.00460 -2.09575 D9 2.16743 -0.00015 0.00000 0.00280 0.00280 2.17023 D10 -2.17407 0.00003 0.00000 0.00412 0.00412 -2.16994 D11 2.01193 0.00016 0.00000 0.00642 0.00643 2.01835 D12 -0.00348 0.00002 0.00000 0.00463 0.00463 0.00115 D13 2.09417 -0.00008 0.00000 0.00393 0.00393 2.09810 D14 -0.00302 0.00006 0.00000 0.00623 0.00624 0.00321 D15 -2.01843 -0.00009 0.00000 0.00443 0.00444 -2.01399 D16 -1.12168 0.00014 0.00000 -0.00370 -0.00370 -1.12537 D17 -3.06767 0.00013 0.00000 -0.00006 -0.00006 -3.06773 D18 0.60335 0.00032 0.00000 0.00084 0.00084 0.60419 D19 1.64804 -0.00009 0.00000 -0.00623 -0.00623 1.64181 D20 -0.29795 -0.00010 0.00000 -0.00259 -0.00259 -0.30055 D21 -2.91012 0.00010 0.00000 -0.00169 -0.00169 -2.91181 D22 -0.01845 0.00029 0.00000 0.00442 0.00442 -0.01403 D23 2.07896 0.00003 0.00000 0.00103 0.00103 2.07999 D24 -2.18860 0.00020 0.00000 0.00417 0.00417 -2.18443 D25 2.15408 0.00011 0.00000 0.00320 0.00320 2.15729 D26 -2.03169 -0.00015 0.00000 -0.00018 -0.00019 -2.03188 D27 -0.01607 0.00002 0.00000 0.00296 0.00296 -0.01311 D28 -2.11593 0.00026 0.00000 0.00531 0.00531 -2.11062 D29 -0.01853 0.00000 0.00000 0.00193 0.00192 -0.01660 D30 1.99710 0.00017 0.00000 0.00507 0.00507 2.00217 D31 1.15166 -0.00067 0.00000 -0.00317 -0.00317 1.14849 D32 -1.62724 -0.00023 0.00000 -0.00660 -0.00659 -1.63383 D33 -0.57913 -0.00056 0.00000 -0.00480 -0.00479 -0.58392 D34 2.92516 -0.00013 0.00000 -0.00822 -0.00821 2.91695 D35 3.07958 -0.00004 0.00000 0.00302 0.00302 3.08260 D36 0.30069 0.00040 0.00000 -0.00040 -0.00040 0.30029 D37 -1.14202 0.00059 0.00000 0.00001 0.00001 -1.14201 D38 0.58621 0.00067 0.00000 -0.00097 -0.00097 0.58523 D39 -3.07371 0.00001 0.00000 -0.00770 -0.00770 -3.08141 D40 1.63725 0.00010 0.00000 0.00288 0.00289 1.64014 D41 -2.91770 0.00017 0.00000 0.00190 0.00190 -2.91580 D42 -0.29444 -0.00048 0.00000 -0.00483 -0.00482 -0.29926 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.014218 0.001800 NO RMS Displacement 0.003852 0.001200 NO Predicted change in Energy=-2.231962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879879 -2.240349 1.403127 2 6 0 -0.571589 -0.944735 1.770041 3 6 0 -0.655081 0.103972 0.874799 4 6 0 0.836222 -0.372150 -0.587778 5 6 0 1.372662 -1.552966 -0.113059 6 6 0 0.621699 -2.710657 -0.050263 7 1 0 -0.738725 -3.039819 2.106093 8 1 0 0.057433 -0.812444 2.633608 9 1 0 2.249048 -1.489864 0.508915 10 1 0 -0.125269 -2.884492 -0.802321 11 1 0 1.047980 -3.599887 0.374825 12 1 0 -1.661667 -2.406676 0.685438 13 1 0 -0.342553 1.086188 1.176155 14 1 0 -1.427390 0.088439 0.128321 15 1 0 0.100493 -0.417468 -1.369104 16 1 0 1.425415 0.525515 -0.574979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381406 0.000000 3 C 2.413608 1.381382 0.000000 4 C 3.224728 2.805190 2.142384 0.000000 5 C 2.800939 2.774189 2.798759 1.381105 0.000000 6 C 2.142025 2.802842 3.226151 2.409058 1.381354 7 H 1.073889 2.128436 3.377351 4.105345 3.404897 8 H 2.105125 1.076530 2.107345 3.343306 3.134068 9 H 3.339614 3.137450 3.332889 2.109051 1.076515 10 H 2.418337 3.252522 3.467614 2.698584 2.119396 11 H 2.573401 3.408734 4.107185 3.374868 2.129164 12 H 1.074213 2.121769 2.711536 3.464076 3.251703 13 H 3.377289 2.128334 1.073889 2.574436 3.401348 14 H 2.710747 2.120163 1.074212 2.418446 3.254653 15 H 3.459665 3.253296 2.424436 1.074161 2.117880 16 H 4.108197 3.413031 2.570607 1.073832 2.129844 6 7 8 9 10 6 C 0.000000 7 H 2.570793 0.000000 8 H 3.335382 2.423497 0.000000 9 H 2.109805 3.725604 3.126722 0.000000 10 H 1.074137 2.976462 4.016512 3.049869 0.000000 11 H 1.073846 2.550153 3.721979 2.431613 1.809413 12 H 2.418144 1.808577 3.048319 4.020621 2.191404 13 H 4.104865 4.248019 2.426718 3.714518 4.441608 14 H 3.473557 3.764550 3.048402 4.018966 3.376379 15 H 2.696241 4.433735 4.022382 3.048487 2.541342 16 H 3.375515 4.958151 3.735845 2.432067 3.752926 11 12 13 14 15 11 H 0.000000 12 H 2.976981 0.000000 13 H 4.953283 3.765762 0.000000 14 H 4.448817 2.567268 1.808406 0.000000 15 H 3.750575 3.359062 2.989250 2.198329 0.000000 16 H 4.250121 4.440323 2.550791 2.970549 1.809770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071468 1.204981 -0.182266 2 6 0 1.389820 -0.000443 0.412618 3 6 0 1.068780 -1.208615 -0.175148 4 6 0 -1.073582 -1.202846 -0.183177 5 6 0 -1.384359 0.000154 0.419865 6 6 0 -1.070547 1.206199 -0.176050 7 1 0 1.275980 2.123533 0.335108 8 1 0 1.566942 0.004443 1.474466 9 1 0 -1.559762 -0.003285 1.481989 10 1 0 -1.098433 1.276864 -1.247497 11 1 0 -1.274166 2.125006 0.341134 12 1 0 1.092961 1.279065 -1.253706 13 1 0 1.270824 -2.124464 0.347955 14 1 0 1.097117 -1.288188 -1.246034 15 1 0 -1.101065 -1.264465 -1.255217 16 1 0 -1.279879 -2.125087 0.326751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362466 3.7590004 2.3824416 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8603300263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000031 0.000285 0.001825 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602774601 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237098 -0.000025521 -0.000086280 2 6 -0.000245880 -0.000332807 0.000326856 3 6 -0.000213518 -0.000020941 -0.000246855 4 6 0.000150094 0.000161687 0.001129316 5 6 0.000283227 -0.000634763 -0.002016483 6 6 0.000381705 0.000334331 0.000865148 7 1 -0.000183415 0.000094745 0.000151663 8 1 -0.000019163 0.000198115 -0.000136681 9 1 -0.000408472 -0.000038583 0.000054541 10 1 0.000163912 -0.000141033 -0.000125966 11 1 -0.000019549 -0.000010243 0.000042230 12 1 -0.000100467 0.000194950 0.000083253 13 1 -0.000039706 -0.000002232 0.000091535 14 1 0.000004038 -0.000015409 -0.000083974 15 1 -0.000072888 0.000299252 -0.000011765 16 1 0.000082984 -0.000061550 -0.000036540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016483 RMS 0.000404869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498915 RMS 0.000169389 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 24 25 26 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19830 -0.00005 0.01067 0.01547 0.01780 Eigenvalues --- 0.02215 0.02849 0.03276 0.03809 0.04481 Eigenvalues --- 0.04709 0.05391 0.05831 0.06039 0.06263 Eigenvalues --- 0.06433 0.06722 0.07222 0.07488 0.07711 Eigenvalues --- 0.08315 0.09788 0.10199 0.12361 0.15402 Eigenvalues --- 0.17746 0.20175 0.27265 0.30617 0.36126 Eigenvalues --- 0.38016 0.38191 0.38246 0.38557 0.38735 Eigenvalues --- 0.38802 0.38941 0.38969 0.40419 0.41953 Eigenvalues --- 0.47085 0.497661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57277 -0.56160 -0.23965 -0.21981 0.21638 R1 D42 D35 D17 D39 1 0.20322 -0.11983 -0.11924 0.10478 -0.10351 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06483 0.20322 -0.00025 -0.19830 2 R2 -0.57928 -0.56160 0.00024 -0.00005 3 R3 0.00416 -0.00191 -0.00014 0.01067 4 R4 0.00346 -0.00210 0.00012 0.01547 5 R5 -0.06496 -0.21981 0.00006 0.01780 6 R6 0.00000 0.00273 0.00002 0.02215 7 R7 0.57927 0.57277 0.00001 0.02849 8 R8 -0.00416 0.00139 -0.00008 0.03276 9 R9 -0.00346 0.00259 -0.00001 0.03809 10 R10 -0.06434 -0.23965 0.00001 0.04481 11 R11 -0.00346 0.00225 0.00016 0.04709 12 R12 -0.00416 0.00064 0.00015 0.05391 13 R13 0.06447 0.21638 -0.00002 0.05831 14 R14 0.00000 0.00530 -0.00005 0.06039 15 R15 0.00346 -0.00190 0.00017 0.06263 16 R16 0.00416 -0.00204 -0.00007 0.06433 17 A1 0.10837 0.09353 -0.00010 0.06722 18 A2 -0.04584 -0.02574 -0.00003 0.07222 19 A3 -0.01977 -0.03293 -0.00015 0.07488 20 A4 0.04614 -0.02115 0.00016 0.07711 21 A5 0.00849 0.05027 0.00015 0.08315 22 A6 -0.01789 -0.00382 -0.00020 0.09788 23 A7 0.00031 -0.00820 0.00015 0.10199 24 A8 -0.01001 -0.00812 -0.00006 0.12361 25 A9 0.00970 0.01050 -0.00012 0.15402 26 A10 -0.10842 -0.08118 0.00020 0.17746 27 A11 0.04626 0.03523 -0.00037 0.20175 28 A12 0.02020 0.03410 0.00110 0.27265 29 A13 -0.04600 -0.00858 0.00030 0.30617 30 A14 -0.00878 -0.02332 0.00013 0.36126 31 A15 0.01818 -0.01150 0.00000 0.38016 32 A16 -0.10795 -0.09626 0.00006 0.38191 33 A17 -0.00946 -0.01326 -0.00001 0.38246 34 A18 -0.04575 -0.01907 0.00000 0.38557 35 A19 0.02038 0.03695 0.00000 0.38735 36 A20 0.04521 0.04024 0.00000 0.38802 37 A21 0.01822 -0.01165 0.00003 0.38941 38 A22 -0.00030 -0.00240 0.00006 0.38969 39 A23 0.01038 -0.00112 -0.00056 0.40419 40 A24 -0.01007 -0.00163 -0.00028 0.41953 41 A25 0.10791 0.09635 -0.00015 0.47085 42 A26 0.00950 0.04374 -0.00045 0.49766 43 A27 0.04565 0.00609 0.000001000.00000 44 A28 -0.02030 -0.03605 0.000001000.00000 45 A29 -0.04537 -0.04035 0.000001000.00000 46 A30 -0.01810 0.00240 0.000001000.00000 47 D1 0.05453 0.03869 0.000001000.00000 48 D2 0.05256 0.05390 0.000001000.00000 49 D3 0.16622 0.06577 0.000001000.00000 50 D4 0.16425 0.08099 0.000001000.00000 51 D5 -0.01405 -0.06639 0.000001000.00000 52 D6 -0.01602 -0.05117 0.000001000.00000 53 D7 -0.00058 -0.00860 0.000001000.00000 54 D8 0.00035 0.00087 0.000001000.00000 55 D9 0.01132 -0.01226 0.000001000.00000 56 D10 -0.01198 -0.00825 0.000001000.00000 57 D11 -0.01106 0.00121 0.000001000.00000 58 D12 -0.00008 -0.01192 0.000001000.00000 59 D13 -0.00093 -0.01310 0.000001000.00000 60 D14 0.00000 -0.00363 0.000001000.00000 61 D15 0.01098 -0.01676 0.000001000.00000 62 D16 0.05464 0.05376 0.000001000.00000 63 D17 0.16620 0.10478 0.000001000.00000 64 D18 -0.01382 -0.01115 0.000001000.00000 65 D19 0.05259 0.03472 0.000001000.00000 66 D20 0.16415 0.08574 0.000001000.00000 67 D21 -0.01586 -0.03019 0.000001000.00000 68 D22 0.00017 -0.00596 0.000001000.00000 69 D23 0.00061 0.01259 0.000001000.00000 70 D24 0.01147 -0.00473 0.000001000.00000 71 D25 -0.01167 -0.00324 0.000001000.00000 72 D26 -0.01123 0.01532 0.000001000.00000 73 D27 -0.00037 -0.00201 0.000001000.00000 74 D28 -0.00048 -0.02136 0.000001000.00000 75 D29 -0.00004 -0.00281 0.000001000.00000 76 D30 0.01082 -0.02014 0.000001000.00000 77 D31 -0.05502 -0.04673 0.000001000.00000 78 D32 -0.05304 -0.03031 0.000001000.00000 79 D33 0.01351 0.01401 0.000001000.00000 80 D34 0.01548 0.03043 0.000001000.00000 81 D35 -0.16658 -0.11924 0.000001000.00000 82 D36 -0.16461 -0.10282 0.000001000.00000 83 D37 -0.05528 -0.04722 0.000001000.00000 84 D38 0.01347 0.05019 0.000001000.00000 85 D39 -0.16657 -0.10351 0.000001000.00000 86 D40 -0.05322 -0.06354 0.000001000.00000 87 D41 0.01553 0.03387 0.000001000.00000 88 D42 -0.16451 -0.11983 0.000001000.00000 RFO step: Lambda0=3.175123016D-07 Lambda=-2.74513367D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12881650 RMS(Int)= 0.01464497 Iteration 2 RMS(Cart)= 0.01705210 RMS(Int)= 0.00255320 Iteration 3 RMS(Cart)= 0.00019051 RMS(Int)= 0.00254816 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00254816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 -0.00021 0.00000 0.00203 0.00220 2.61268 R2 4.04784 0.00039 0.00000 0.02947 0.03020 4.07804 R3 2.02936 0.00000 0.00000 0.00042 0.00042 2.02978 R4 2.02997 -0.00001 0.00000 -0.00127 -0.00127 2.02870 R5 2.61043 0.00008 0.00000 -0.00849 -0.00836 2.60208 R6 2.03435 -0.00010 0.00000 0.00042 0.00042 2.03477 R7 4.04852 0.00009 0.00000 0.04727 0.04647 4.09499 R8 2.02936 0.00001 0.00000 -0.00077 -0.00077 2.02859 R9 2.02997 0.00006 0.00000 0.00181 0.00181 2.03178 R10 2.60991 0.00001 0.00000 0.00090 0.00046 2.61037 R11 2.02987 0.00005 0.00000 0.00107 0.00107 2.03094 R12 2.02925 -0.00001 0.00000 0.00005 0.00005 2.02930 R13 2.61038 -0.00029 0.00000 -0.00778 -0.00753 2.60285 R14 2.03432 -0.00030 0.00000 0.00065 0.00065 2.03497 R15 2.02982 0.00000 0.00000 0.00136 0.00136 2.03118 R16 2.02927 0.00002 0.00000 -0.00149 -0.00149 2.02779 A1 1.80257 0.00006 0.00000 -0.00684 -0.01514 1.78743 A2 2.08866 -0.00010 0.00000 -0.02494 -0.02347 2.06519 A3 2.07727 -0.00009 0.00000 -0.00079 -0.00055 2.07672 A4 1.76049 0.00019 0.00000 0.05309 0.05659 1.81707 A5 1.59366 0.00003 0.00000 -0.00872 -0.00610 1.58756 A6 2.00174 0.00005 0.00000 0.00801 0.00698 2.00873 A7 2.12516 0.00022 0.00000 0.02431 0.01982 2.14497 A8 2.04735 0.00010 0.00000 0.01538 0.01686 2.06421 A9 2.05093 -0.00033 0.00000 -0.03932 -0.03709 2.01384 A10 1.80456 -0.00004 0.00000 -0.04385 -0.05188 1.75268 A11 2.08853 -0.00020 0.00000 0.00494 0.00423 2.09276 A12 2.07468 0.00018 0.00000 0.02866 0.02815 2.10283 A13 1.76426 0.00015 0.00000 -0.03141 -0.02681 1.73745 A14 1.59364 -0.00010 0.00000 -0.00006 0.00168 1.59532 A15 2.00145 0.00002 0.00000 0.00636 0.00510 2.00655 A16 1.79849 0.00021 0.00000 0.04261 0.03219 1.83067 A17 1.59997 -0.00032 0.00000 -0.09205 -0.08931 1.51066 A18 1.75994 0.00014 0.00000 0.03537 0.04024 1.80018 A19 2.07143 0.00007 0.00000 0.03128 0.03253 2.10396 A20 2.09151 -0.00004 0.00000 -0.00849 -0.00826 2.08325 A21 2.00396 -0.00005 0.00000 -0.01844 -0.01839 1.98558 A22 2.11883 0.00038 0.00000 0.01167 0.00699 2.12582 A23 2.05407 -0.00019 0.00000 0.00223 0.00419 2.05826 A24 2.05492 -0.00031 0.00000 -0.01079 -0.00894 2.04599 A25 1.80075 0.00005 0.00000 0.01092 0.00323 1.80397 A26 1.59390 -0.00005 0.00000 -0.01557 -0.01409 1.57981 A27 1.76349 0.00011 0.00000 -0.03520 -0.03115 1.73233 A28 2.07357 -0.00006 0.00000 -0.01829 -0.01785 2.05572 A29 2.09000 0.00003 0.00000 0.04602 0.04717 2.13717 A30 2.00336 -0.00003 0.00000 -0.01064 -0.01176 1.99160 D1 1.13197 -0.00015 0.00000 -0.06616 -0.06747 1.06450 D2 -1.63594 -0.00004 0.00000 -0.05879 -0.05828 -1.69422 D3 3.06829 0.00008 0.00000 -0.01667 -0.01904 3.04925 D4 0.30038 0.00019 0.00000 -0.00930 -0.00986 0.29052 D5 -0.59728 -0.00019 0.00000 -0.05142 -0.05105 -0.64832 D6 2.91800 -0.00008 0.00000 -0.04405 -0.04186 2.87614 D7 -0.00086 -0.00007 0.00000 0.20775 0.20772 0.20686 D8 -2.09575 -0.00001 0.00000 0.22942 0.22971 -1.86604 D9 2.17023 0.00003 0.00000 0.24806 0.24777 2.41801 D10 -2.16994 -0.00006 0.00000 0.21576 0.21609 -1.95386 D11 2.01835 0.00001 0.00000 0.23743 0.23808 2.25643 D12 0.00115 0.00004 0.00000 0.25607 0.25614 0.25729 D13 2.09810 -0.00014 0.00000 0.20330 0.20312 2.30122 D14 0.00321 -0.00008 0.00000 0.22497 0.22511 0.22833 D15 -2.01399 -0.00005 0.00000 0.24361 0.24317 -1.77082 D16 -1.12537 0.00009 0.00000 -0.13922 -0.13473 -1.26011 D17 -3.06773 0.00003 0.00000 -0.07157 -0.06825 -3.13598 D18 0.60419 0.00002 0.00000 -0.15601 -0.15588 0.44832 D19 1.64181 0.00007 0.00000 -0.13545 -0.13308 1.50873 D20 -0.30055 0.00001 0.00000 -0.06779 -0.06659 -0.36714 D21 -2.91181 0.00000 0.00000 -0.15223 -0.15422 -3.06603 D22 -0.01403 0.00024 0.00000 0.23859 0.23819 0.22416 D23 2.07999 0.00025 0.00000 0.25208 0.25116 2.33115 D24 -2.18443 0.00015 0.00000 0.21673 0.21527 -1.96916 D25 2.15729 0.00007 0.00000 0.21320 0.21406 2.37135 D26 -2.03188 0.00008 0.00000 0.22669 0.22703 -1.80485 D27 -0.01311 -0.00002 0.00000 0.19133 0.19114 0.17803 D28 -2.11062 0.00008 0.00000 0.21598 0.21660 -1.89402 D29 -0.01660 0.00010 0.00000 0.22948 0.22957 0.21296 D30 2.00217 -0.00001 0.00000 0.19412 0.19368 2.19584 D31 1.14849 -0.00050 0.00000 -0.15955 -0.16265 0.98583 D32 -1.63383 -0.00005 0.00000 -0.16698 -0.16791 -1.80174 D33 -0.58392 -0.00027 0.00000 -0.08584 -0.08585 -0.66977 D34 2.91695 0.00018 0.00000 -0.09327 -0.09111 2.82584 D35 3.08260 -0.00020 0.00000 -0.08963 -0.09303 2.98957 D36 0.30029 0.00024 0.00000 -0.09706 -0.09828 0.20200 D37 -1.14201 0.00048 0.00000 -0.04912 -0.04621 -1.18822 D38 0.58523 0.00044 0.00000 -0.06702 -0.06663 0.51860 D39 -3.08141 0.00030 0.00000 -0.03469 -0.03189 -3.11330 D40 1.64014 0.00006 0.00000 -0.03911 -0.03843 1.60171 D41 -2.91580 0.00001 0.00000 -0.05702 -0.05885 -2.97465 D42 -0.29926 -0.00012 0.00000 -0.02468 -0.02410 -0.32336 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.387045 0.001800 NO RMS Displacement 0.140704 0.001200 NO Predicted change in Energy=-3.421951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823996 -2.263885 1.484348 2 6 0 -0.577500 -0.928293 1.743056 3 6 0 -0.753391 0.060776 0.801343 4 6 0 0.925851 -0.341458 -0.507903 5 6 0 1.386218 -1.585566 -0.122707 6 6 0 0.565297 -2.691497 -0.110647 7 1 0 -0.580491 -2.983503 2.243674 8 1 0 0.084174 -0.679830 2.555366 9 1 0 2.280741 -1.629450 0.475228 10 1 0 -0.242601 -2.723532 -0.818875 11 1 0 0.905059 -3.657284 0.210714 12 1 0 -1.653910 -2.527659 0.856527 13 1 0 -0.542333 1.082832 1.052787 14 1 0 -1.449662 -0.073258 -0.006886 15 1 0 0.231056 -0.244132 -1.322042 16 1 0 1.554288 0.518348 -0.370164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382569 0.000000 3 C 2.423950 1.376960 0.000000 4 C 3.275173 2.769704 2.166973 0.000000 5 C 2.815633 2.787341 2.853461 1.381347 0.000000 6 C 2.158007 2.801979 3.185227 2.410497 1.377367 7 H 1.074114 2.115305 3.373107 4.101298 3.379635 8 H 2.116857 1.076752 2.080050 3.194767 3.112516 9 H 3.325691 3.204458 3.488434 2.112154 1.076858 10 H 2.419531 3.146193 3.261654 2.671378 2.105390 11 H 2.559948 3.463156 4.113791 3.392867 2.152836 12 H 1.073543 2.121925 2.741163 3.646411 3.329988 13 H 3.386162 2.126577 1.073484 2.572920 3.495918 14 H 2.722882 2.134022 1.075171 2.442542 3.216008 15 H 3.615020 3.242942 2.360270 1.074725 2.138282 16 H 4.103203 3.332116 2.628153 1.073859 2.125074 6 7 8 9 10 6 C 0.000000 7 H 2.634563 0.000000 8 H 3.374301 2.417817 0.000000 9 H 2.100939 3.625950 3.170751 0.000000 10 H 1.074854 3.092080 3.958409 3.039568 0.000000 11 H 1.073059 2.606486 3.877690 2.464667 1.802517 12 H 2.426344 1.812236 3.053107 4.053844 2.199348 13 H 4.101948 4.237304 2.399423 3.957245 4.252219 14 H 3.305451 3.780213 3.047248 4.070636 3.023289 15 H 2.751144 4.569146 3.904575 3.057858 2.573899 16 H 3.368763 4.863373 3.486488 2.419805 3.733623 11 12 13 14 15 11 H 0.000000 12 H 2.870793 0.000000 13 H 5.027199 3.782825 0.000000 14 H 4.293869 2.609844 1.811822 0.000000 15 H 3.801741 3.676107 2.828211 2.140946 0.000000 16 H 4.265540 4.590803 2.596007 3.083130 1.799553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174535 1.152980 -0.068129 2 6 0 1.366626 -0.125991 0.420573 3 6 0 0.994595 -1.255542 -0.273492 4 6 0 -1.160658 -1.143436 -0.078330 5 6 0 -1.408646 0.131528 0.391871 6 6 0 -0.970757 1.251051 -0.280485 7 1 0 1.412757 1.983528 0.569962 8 1 0 1.480514 -0.253994 1.483606 9 1 0 -1.650138 0.246322 1.435004 10 1 0 -0.877526 1.188999 -1.349489 11 1 0 -1.135411 2.245249 0.088183 12 1 0 1.304848 1.333669 -1.118303 13 1 0 1.161893 -2.225855 0.154142 14 1 0 0.924856 -1.238281 -1.346261 15 1 0 -1.202061 -1.355011 -1.131210 16 1 0 -1.393898 -1.988162 0.542322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5299867 3.7259875 2.3724954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5485934056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999314 0.000974 0.007465 0.036249 Ang= 4.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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) = -231.600212712 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001902220 0.002035267 -0.001658827 2 6 -0.001344022 0.004817525 -0.000628602 3 6 0.004050779 -0.000864966 -0.000052549 4 6 -0.001765989 0.001668247 -0.003889271 5 6 0.003962505 0.001213625 0.002238882 6 6 -0.009744301 -0.002107330 0.000433204 7 1 0.000572944 -0.001788908 -0.001798450 8 1 -0.002045069 -0.002489886 0.002262855 9 1 -0.000640515 0.001296852 0.000513080 10 1 0.000379716 -0.001133572 -0.000818362 11 1 0.003710643 0.001439792 0.000356657 12 1 0.000139008 -0.000541133 -0.000292256 13 1 0.000766150 0.000089135 -0.000383804 14 1 -0.002217675 -0.000570403 0.003692705 15 1 0.001548484 -0.003014451 -0.000187030 16 1 0.000725122 -0.000049796 0.000211768 ------------------------------------------------------------------- Cartesian Forces: Max 0.009744301 RMS 0.002374684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004141224 RMS 0.001325332 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 27 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19793 0.00290 0.00964 0.01710 0.01854 Eigenvalues --- 0.02339 0.02862 0.03346 0.03759 0.04479 Eigenvalues --- 0.04683 0.05411 0.05827 0.06033 0.06275 Eigenvalues --- 0.06463 0.06712 0.07209 0.07515 0.07677 Eigenvalues --- 0.08363 0.09848 0.10229 0.12408 0.15423 Eigenvalues --- 0.17564 0.20206 0.27106 0.30578 0.36111 Eigenvalues --- 0.38016 0.38201 0.38243 0.38557 0.38733 Eigenvalues --- 0.38800 0.38941 0.38971 0.40363 0.41760 Eigenvalues --- 0.47119 0.496491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57351 -0.56088 -0.24000 -0.21962 0.21710 R1 D42 D35 D17 D39 1 0.20196 -0.12085 -0.11911 0.10580 -0.10459 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06592 0.20196 0.00399 -0.19793 2 R2 -0.57809 -0.56088 -0.00283 0.00290 3 R3 0.00420 -0.00188 -0.00085 0.00964 4 R4 0.00350 -0.00209 0.00168 0.01710 5 R5 -0.06237 -0.21962 0.00241 0.01854 6 R6 0.00000 0.00247 -0.00375 0.02339 7 R7 0.58100 0.57351 0.00180 0.02862 8 R8 -0.00412 0.00138 0.00319 0.03346 9 R9 -0.00343 0.00271 -0.00098 0.03759 10 R10 -0.06652 -0.24000 -0.00053 0.04479 11 R11 -0.00342 0.00250 -0.00032 0.04683 12 R12 -0.00412 0.00057 -0.00137 0.05411 13 R13 0.06444 0.21710 0.00045 0.05827 14 R14 0.00000 0.00528 0.00063 0.06033 15 R15 0.00349 -0.00184 -0.00151 0.06275 16 R16 0.00421 -0.00204 0.00206 0.06463 17 A1 0.10617 0.08957 0.00081 0.06712 18 A2 -0.04523 -0.02587 0.00000 0.07209 19 A3 -0.02439 -0.03582 0.00287 0.07515 20 A4 0.04683 -0.01776 -0.00021 0.07677 21 A5 0.01189 0.05275 -0.00316 0.08363 22 A6 -0.02018 -0.00608 0.00213 0.09848 23 A7 -0.01156 -0.01765 0.00507 0.10229 24 A8 -0.00418 -0.00359 0.00208 0.12408 25 A9 0.01599 0.01435 0.00026 0.15423 26 A10 -0.10865 -0.08225 -0.00109 0.17564 27 A11 0.04115 0.03139 -0.00135 0.20206 28 A12 0.01314 0.03142 -0.00377 0.27106 29 A13 -0.04742 -0.00873 -0.00163 0.30578 30 A14 -0.00420 -0.02153 0.00064 0.36111 31 A15 0.01494 -0.01447 -0.00013 0.38016 32 A16 -0.10873 -0.09303 -0.00168 0.38201 33 A17 -0.00624 -0.01481 0.00008 0.38243 34 A18 -0.04487 -0.01940 -0.00028 0.38557 35 A19 0.01813 0.03499 -0.00018 0.38733 36 A20 0.04708 0.04257 0.00002 0.38800 37 A21 0.01561 -0.01406 0.00011 0.38941 38 A22 0.01153 0.00979 -0.00103 0.38971 39 A23 0.00381 -0.00762 0.00038 0.40363 40 A24 -0.01493 -0.00674 -0.00216 0.41760 41 A25 0.10783 0.10072 0.00064 0.47119 42 A26 0.00788 0.03935 0.00057 0.49649 43 A27 0.04499 0.00439 0.000001000.00000 44 A28 -0.01359 -0.03083 0.000001000.00000 45 A29 -0.04794 -0.04099 0.000001000.00000 46 A30 -0.01548 0.00410 0.000001000.00000 47 D1 0.05969 0.03871 0.000001000.00000 48 D2 0.05542 0.05654 0.000001000.00000 49 D3 0.16857 0.06587 0.000001000.00000 50 D4 0.16431 0.08371 0.000001000.00000 51 D5 -0.00977 -0.06581 0.000001000.00000 52 D6 -0.01404 -0.04797 0.000001000.00000 53 D7 0.00862 0.00368 0.000001000.00000 54 D8 0.00537 0.01064 0.000001000.00000 55 D9 0.01587 -0.00111 0.000001000.00000 56 D10 -0.00883 0.00001 0.000001000.00000 57 D11 -0.01208 0.00697 0.000001000.00000 58 D12 -0.00158 -0.00478 0.000001000.00000 59 D13 0.00208 -0.00634 0.000001000.00000 60 D14 -0.00117 0.00062 0.000001000.00000 61 D15 0.00932 -0.01114 0.000001000.00000 62 D16 0.05095 0.05259 0.000001000.00000 63 D17 0.16488 0.10580 0.000001000.00000 64 D18 -0.01787 -0.01563 0.000001000.00000 65 D19 0.05125 0.03186 0.000001000.00000 66 D20 0.16518 0.08506 0.000001000.00000 67 D21 -0.01757 -0.03636 0.000001000.00000 68 D22 -0.01080 -0.00865 0.000001000.00000 69 D23 -0.00324 0.01545 0.000001000.00000 70 D24 0.00974 -0.00309 0.000001000.00000 71 D25 -0.01730 -0.00439 0.000001000.00000 72 D26 -0.00975 0.01971 0.000001000.00000 73 D27 0.00324 0.00117 0.000001000.00000 74 D28 -0.00801 -0.02436 0.000001000.00000 75 D29 -0.00046 -0.00026 0.000001000.00000 76 D30 0.01252 -0.01880 0.000001000.00000 77 D31 -0.05214 -0.04885 0.000001000.00000 78 D32 -0.05040 -0.03269 0.000001000.00000 79 D33 0.01649 0.01509 0.000001000.00000 80 D34 0.01822 0.03126 0.000001000.00000 81 D35 -0.16400 -0.11911 0.000001000.00000 82 D36 -0.16226 -0.10294 0.000001000.00000 83 D37 -0.05117 -0.04185 0.000001000.00000 84 D38 0.01468 0.05151 0.000001000.00000 85 D39 -0.16800 -0.10459 0.000001000.00000 86 D40 -0.04933 -0.05811 0.000001000.00000 87 D41 0.01652 0.03525 0.000001000.00000 88 D42 -0.16616 -0.12085 0.000001000.00000 RFO step: Lambda0=8.054890766D-05 Lambda=-3.44563726D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06763411 RMS(Int)= 0.00208800 Iteration 2 RMS(Cart)= 0.00244537 RMS(Int)= 0.00059746 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00059746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61268 0.00101 0.00000 0.00021 0.00038 2.61305 R2 4.07804 -0.00253 0.00000 -0.02798 -0.02781 4.05024 R3 2.02978 0.00006 0.00000 0.00022 0.00022 2.03001 R4 2.02870 0.00020 0.00000 0.00062 0.00062 2.02932 R5 2.60208 -0.00210 0.00000 0.00582 0.00600 2.60808 R6 2.03477 -0.00012 0.00000 -0.00095 -0.00095 2.03381 R7 4.09499 0.00206 0.00000 -0.04481 -0.04499 4.04999 R8 2.02859 0.00015 0.00000 0.00060 0.00060 2.02919 R9 2.03178 -0.00127 0.00000 -0.00146 -0.00146 2.03032 R10 2.61037 -0.00056 0.00000 0.00396 0.00370 2.61407 R11 2.03094 -0.00113 0.00000 -0.00146 -0.00146 2.02947 R12 2.02930 0.00041 0.00000 0.00061 0.00061 2.02991 R13 2.60285 0.00310 0.00000 0.00570 0.00564 2.60849 R14 2.03497 -0.00030 0.00000 -0.00175 -0.00175 2.03321 R15 2.03118 0.00029 0.00000 -0.00037 -0.00037 2.03081 R16 2.02779 -0.00001 0.00000 0.00110 0.00110 2.02889 A1 1.78743 0.00121 0.00000 0.01960 0.01807 1.80550 A2 2.06519 -0.00007 0.00000 0.01091 0.01141 2.07660 A3 2.07672 0.00123 0.00000 0.01020 0.01010 2.08682 A4 1.81707 -0.00165 0.00000 -0.03935 -0.03879 1.77828 A5 1.58756 -0.00090 0.00000 -0.00734 -0.00699 1.58057 A6 2.00873 -0.00045 0.00000 -0.00743 -0.00804 2.00069 A7 2.14497 -0.00210 0.00000 -0.01946 -0.02050 2.12448 A8 2.06421 -0.00219 0.00000 -0.01572 -0.01533 2.04888 A9 2.01384 0.00414 0.00000 0.03562 0.03614 2.04998 A10 1.75268 0.00129 0.00000 0.04177 0.04034 1.79302 A11 2.09276 0.00110 0.00000 0.00564 0.00486 2.09762 A12 2.10283 -0.00250 0.00000 -0.03286 -0.03375 2.06908 A13 1.73745 -0.00082 0.00000 0.00867 0.00928 1.74673 A14 1.59532 0.00162 0.00000 0.01493 0.01585 1.61117 A15 2.00655 0.00045 0.00000 -0.00169 -0.00245 2.00410 A16 1.83067 -0.00114 0.00000 -0.01580 -0.01819 1.81248 A17 1.51066 0.00259 0.00000 0.06334 0.06407 1.57473 A18 1.80018 -0.00021 0.00000 -0.02052 -0.01945 1.78073 A19 2.10396 -0.00139 0.00000 -0.02299 -0.02285 2.08111 A20 2.08325 0.00007 0.00000 -0.00110 -0.00123 2.08203 A21 1.98558 0.00081 0.00000 0.01282 0.01281 1.99838 A22 2.12582 -0.00171 0.00000 -0.00384 -0.00476 2.12107 A23 2.05826 -0.00016 0.00000 -0.00639 -0.00604 2.05221 A24 2.04599 0.00194 0.00000 0.00636 0.00666 2.05264 A25 1.80397 0.00008 0.00000 -0.00208 -0.00390 1.80007 A26 1.57981 0.00128 0.00000 0.02098 0.02125 1.60106 A27 1.73233 0.00067 0.00000 0.01989 0.02085 1.75319 A28 2.05572 0.00009 0.00000 0.00727 0.00737 2.06309 A29 2.13717 -0.00173 0.00000 -0.03443 -0.03433 2.10284 A30 1.99160 0.00082 0.00000 0.01146 0.01084 2.00244 D1 1.06450 0.00012 0.00000 0.01660 0.01644 1.08094 D2 -1.69422 -0.00030 0.00000 0.00761 0.00771 -1.68652 D3 3.04925 -0.00111 0.00000 -0.01325 -0.01358 3.03566 D4 0.29052 -0.00153 0.00000 -0.02224 -0.02231 0.26821 D5 -0.64832 0.00010 0.00000 0.01062 0.01072 -0.63760 D6 2.87614 -0.00032 0.00000 0.00162 0.00199 2.87813 D7 0.20686 -0.00080 0.00000 -0.09536 -0.09519 0.11168 D8 -1.86604 -0.00126 0.00000 -0.10840 -0.10820 -1.97423 D9 2.41801 -0.00239 0.00000 -0.12558 -0.12567 2.29233 D10 -1.95386 -0.00055 0.00000 -0.09933 -0.09896 -2.05282 D11 2.25643 -0.00101 0.00000 -0.11237 -0.11197 2.14446 D12 0.25729 -0.00214 0.00000 -0.12955 -0.12945 0.12784 D13 2.30122 0.00041 0.00000 -0.08388 -0.08392 2.21731 D14 0.22833 -0.00005 0.00000 -0.09692 -0.09693 0.13140 D15 -1.77082 -0.00118 0.00000 -0.11410 -0.11440 -1.88522 D16 -1.26011 0.00092 0.00000 0.07202 0.07327 -1.18684 D17 -3.13598 0.00064 0.00000 0.03180 0.03247 -3.10351 D18 0.44832 0.00297 0.00000 0.10690 0.10651 0.55483 D19 1.50873 0.00009 0.00000 0.07084 0.07166 1.58039 D20 -0.36714 -0.00018 0.00000 0.03061 0.03086 -0.33628 D21 -3.06603 0.00215 0.00000 0.10572 0.10490 -2.96113 D22 0.22416 -0.00143 0.00000 -0.11027 -0.11035 0.11381 D23 2.33115 -0.00227 0.00000 -0.11821 -0.11826 2.21289 D24 -1.96916 -0.00085 0.00000 -0.09131 -0.09158 -2.06073 D25 2.37135 -0.00011 0.00000 -0.08804 -0.08787 2.28349 D26 -1.80485 -0.00095 0.00000 -0.09597 -0.09578 -1.90062 D27 0.17803 0.00047 0.00000 -0.06907 -0.06909 0.10894 D28 -1.89402 0.00059 0.00000 -0.08587 -0.08597 -1.98000 D29 0.21296 -0.00025 0.00000 -0.09380 -0.09389 0.11908 D30 2.19584 0.00116 0.00000 -0.06690 -0.06720 2.12865 D31 0.98583 0.00187 0.00000 0.08481 0.08395 1.06978 D32 -1.80174 0.00127 0.00000 0.09596 0.09561 -1.70613 D33 -0.66977 -0.00010 0.00000 0.02557 0.02564 -0.64414 D34 2.82584 -0.00070 0.00000 0.03673 0.03730 2.86314 D35 2.98957 0.00078 0.00000 0.04633 0.04554 3.03512 D36 0.20200 0.00018 0.00000 0.05749 0.05720 0.25921 D37 -1.18822 -0.00118 0.00000 0.01158 0.01229 -1.17593 D38 0.51860 0.00039 0.00000 0.03727 0.03739 0.55599 D39 -3.11330 -0.00125 0.00000 0.00449 0.00525 -3.10805 D40 1.60171 -0.00098 0.00000 -0.00194 -0.00182 1.59989 D41 -2.97465 0.00059 0.00000 0.02375 0.02328 -2.95137 D42 -0.32336 -0.00105 0.00000 -0.00903 -0.00886 -0.33222 Item Value Threshold Converged? Maximum Force 0.004141 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.187535 0.001800 NO RMS Displacement 0.067413 0.001200 NO Predicted change in Energy=-2.135827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847763 -2.247543 1.447024 2 6 0 -0.572795 -0.930110 1.764533 3 6 0 -0.696616 0.081674 0.834082 4 6 0 0.881748 -0.352821 -0.549076 5 6 0 1.375010 -1.570693 -0.116620 6 6 0 0.582124 -2.700136 -0.084083 7 1 0 -0.643139 -3.011697 2.173779 8 1 0 0.061660 -0.747665 2.614525 9 1 0 2.253597 -1.560214 0.504347 10 1 0 -0.191775 -2.798908 -0.823145 11 1 0 0.973415 -3.629880 0.283573 12 1 0 -1.654448 -2.473399 0.775126 13 1 0 -0.443094 1.091335 1.097435 14 1 0 -1.448533 -0.010563 0.072210 15 1 0 0.180983 -0.329678 -1.362564 16 1 0 1.498424 0.522906 -0.467327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.413254 1.380137 0.000000 4 C 3.250476 2.793161 2.143163 0.000000 5 C 2.800684 2.782629 2.815277 1.383306 0.000000 6 C 2.143293 2.807883 3.196352 2.411614 1.380351 7 H 1.074233 2.122601 3.371437 4.099859 3.375699 8 H 2.107070 1.076246 2.105413 3.291932 3.140289 9 H 3.313532 3.158099 3.392386 2.109376 1.075930 10 H 2.426518 3.214600 3.361401 2.685313 2.112465 11 H 2.565378 3.445687 4.107030 3.382428 2.135810 12 H 1.073871 2.128530 2.729343 3.561271 3.284464 13 H 3.381431 2.132624 1.073799 2.559647 3.444680 14 H 2.693532 2.115760 1.074400 2.435847 3.231417 15 H 3.553915 3.272222 2.400968 1.073950 2.125604 16 H 4.104232 3.373782 2.589701 1.074183 2.126354 6 7 8 9 10 6 C 0.000000 7 H 2.587717 0.000000 8 H 3.371277 2.411812 0.000000 9 H 2.107011 3.644843 3.149234 0.000000 10 H 1.074658 3.038184 4.011159 3.045726 0.000000 11 H 1.073640 2.562865 3.817302 2.443589 1.809145 12 H 2.406637 1.807966 3.050668 4.022442 2.190853 13 H 4.101501 4.246576 2.436854 3.828134 4.345777 14 H 3.373692 3.751274 3.047519 4.036574 3.186842 15 H 2.722958 4.514214 4.000773 3.048820 2.554803 16 H 3.372608 4.904605 3.629938 2.419468 3.744039 11 12 13 14 15 11 H 0.000000 12 H 2.912857 0.000000 13 H 4.995872 3.778702 0.000000 14 H 4.360041 2.569446 1.810021 0.000000 15 H 3.772140 3.540348 2.908668 2.194478 0.000000 16 H 4.252660 4.523509 2.557554 3.043065 1.806654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138292 1.162152 -0.124656 2 6 0 1.385666 -0.086405 0.415676 3 6 0 1.004300 -1.245077 -0.229936 4 6 0 -1.134721 -1.161425 -0.126293 5 6 0 -1.391559 0.086895 0.411543 6 6 0 -1.000770 1.244171 -0.231393 7 1 0 1.364429 2.035662 0.458283 8 1 0 1.553459 -0.142114 1.477301 9 1 0 -1.582729 0.144107 1.468806 10 1 0 -0.979671 1.245967 -1.305841 11 1 0 -1.181435 2.203323 0.215923 12 1 0 1.207217 1.302883 -1.187032 13 1 0 1.177453 -2.200565 0.228438 14 1 0 0.995299 -1.255124 -1.304251 15 1 0 -1.195796 -1.297036 -1.189895 16 1 0 -1.365476 -2.038976 0.448621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5365987 3.7511125 2.3806891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7842804016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.001030 -0.005724 -0.010836 Ang= -1.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.602333767 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000906972 0.000047845 0.000170329 2 6 -0.000736536 -0.000679846 -0.000359821 3 6 0.001076421 0.000165233 0.000329687 4 6 -0.000665890 -0.000302203 -0.000120691 5 6 -0.000075681 0.000469351 -0.000340339 6 6 -0.000394079 0.000319862 -0.000486946 7 1 -0.000469249 -0.000405596 -0.000322411 8 1 -0.000098637 0.000186346 0.000073647 9 1 -0.000014327 -0.000003440 0.000471058 10 1 0.000070680 -0.000758291 0.000083775 11 1 0.000606359 0.000443515 0.000474460 12 1 -0.000097832 0.000796669 -0.000103381 13 1 0.000132837 -0.000193291 0.000369516 14 1 -0.000056915 0.000451343 -0.000039770 15 1 -0.000140125 -0.000550027 0.000027248 16 1 -0.000043998 0.000012530 -0.000226362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076421 RMS 0.000414252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576183 RMS 0.000219986 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 23 24 27 28 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19747 0.00262 0.01065 0.01708 0.01816 Eigenvalues --- 0.02337 0.02801 0.03390 0.03780 0.04438 Eigenvalues --- 0.04634 0.05426 0.05829 0.06024 0.06304 Eigenvalues --- 0.06449 0.06735 0.07195 0.07432 0.07726 Eigenvalues --- 0.08327 0.09856 0.10291 0.12386 0.15358 Eigenvalues --- 0.17714 0.20050 0.26723 0.30558 0.36086 Eigenvalues --- 0.38016 0.38202 0.38245 0.38557 0.38735 Eigenvalues --- 0.38802 0.38942 0.38971 0.40345 0.41910 Eigenvalues --- 0.47129 0.497921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57909 -0.55442 -0.24084 -0.21962 0.21655 R1 D42 D35 D39 D17 1 0.20128 -0.12640 -0.11737 -0.10823 0.10284 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06516 0.20128 -0.00007 -0.19747 2 R2 -0.57932 -0.55442 -0.00165 0.00262 3 R3 0.00416 -0.00185 -0.00001 0.01065 4 R4 0.00346 -0.00224 -0.00022 0.01708 5 R5 -0.06392 -0.21962 0.00039 0.01816 6 R6 0.00000 0.00244 -0.00058 0.02337 7 R7 0.57949 0.57909 -0.00021 0.02801 8 R8 -0.00416 0.00139 -0.00002 0.03390 9 R9 -0.00346 0.00268 -0.00002 0.03780 10 R10 -0.06534 -0.24084 0.00001 0.04438 11 R11 -0.00346 0.00247 -0.00021 0.04634 12 R12 -0.00416 0.00048 -0.00001 0.05426 13 R13 0.06420 0.21655 0.00010 0.05829 14 R14 0.00000 0.00452 0.00009 0.06024 15 R15 0.00346 -0.00179 -0.00021 0.06304 16 R16 0.00416 -0.00206 0.00009 0.06449 17 A1 0.10745 0.08933 0.00000 0.06735 18 A2 -0.04494 -0.02692 0.00001 0.07195 19 A3 -0.02162 -0.03274 0.00005 0.07432 20 A4 0.04622 -0.01598 -0.00024 0.07726 21 A5 0.00927 0.04885 0.00002 0.08327 22 A6 -0.01811 -0.00360 -0.00004 0.09856 23 A7 -0.00625 -0.01197 -0.00011 0.10291 24 A8 -0.00683 -0.00647 -0.00011 0.12386 25 A9 0.01304 0.01059 0.00040 0.15358 26 A10 -0.10846 -0.08350 -0.00009 0.17714 27 A11 0.04563 0.03328 0.00027 0.20050 28 A12 0.01882 0.03555 0.00029 0.26723 29 A13 -0.04629 -0.00756 -0.00009 0.30558 30 A14 -0.00828 -0.02336 0.00018 0.36086 31 A15 0.01799 -0.01167 0.00001 0.38016 32 A16 -0.10775 -0.09396 0.00009 0.38202 33 A17 -0.00930 -0.01910 0.00001 0.38245 34 A18 -0.04579 -0.01919 -0.00003 0.38557 35 A19 0.02132 0.03810 0.00002 0.38735 36 A20 0.04613 0.04338 0.00003 0.38802 37 A21 0.01814 -0.01286 -0.00001 0.38942 38 A22 0.00628 0.00418 0.00001 0.38971 39 A23 0.00677 -0.00441 0.00018 0.40345 40 A24 -0.01297 -0.00535 0.00002 0.41910 41 A25 0.10846 0.09868 -0.00008 0.47129 42 A26 0.00867 0.04121 -0.00058 0.49792 43 A27 0.04588 0.00836 0.000001000.00000 44 A28 -0.01827 -0.03624 0.000001000.00000 45 A29 -0.04712 -0.04082 0.000001000.00000 46 A30 -0.01796 0.00244 0.000001000.00000 47 D1 0.05641 0.04017 0.000001000.00000 48 D2 0.05373 0.06143 0.000001000.00000 49 D3 0.16667 0.06937 0.000001000.00000 50 D4 0.16399 0.09063 0.000001000.00000 51 D5 -0.01307 -0.06194 0.000001000.00000 52 D6 -0.01575 -0.04068 0.000001000.00000 53 D7 0.00475 -0.00050 0.000001000.00000 54 D8 0.00318 0.00898 0.000001000.00000 55 D9 0.01409 -0.00356 0.000001000.00000 56 D10 -0.00995 -0.00087 0.000001000.00000 57 D11 -0.01152 0.00861 0.000001000.00000 58 D12 -0.00061 -0.00393 0.000001000.00000 59 D13 0.00135 -0.00700 0.000001000.00000 60 D14 -0.00022 0.00247 0.000001000.00000 61 D15 0.01069 -0.01007 0.000001000.00000 62 D16 0.05326 0.05000 0.000001000.00000 63 D17 0.16608 0.10284 0.000001000.00000 64 D18 -0.01457 -0.01552 0.000001000.00000 65 D19 0.05189 0.02524 0.000001000.00000 66 D20 0.16471 0.07809 0.000001000.00000 67 D21 -0.01594 -0.04027 0.000001000.00000 68 D22 -0.00521 -0.00688 0.000001000.00000 69 D23 -0.00169 0.01332 0.000001000.00000 70 D24 0.00997 -0.00642 0.000001000.00000 71 D25 -0.01383 -0.00445 0.000001000.00000 72 D26 -0.01031 0.01575 0.000001000.00000 73 D27 0.00134 -0.00399 0.000001000.00000 74 D28 -0.00325 -0.02245 0.000001000.00000 75 D29 0.00027 -0.00225 0.000001000.00000 76 D30 0.01193 -0.02200 0.000001000.00000 77 D31 -0.05551 -0.04835 0.000001000.00000 78 D32 -0.05302 -0.02999 0.000001000.00000 79 D33 0.01331 0.01835 0.000001000.00000 80 D34 0.01580 0.03670 0.000001000.00000 81 D35 -0.16624 -0.11737 0.000001000.00000 82 D36 -0.16375 -0.09901 0.000001000.00000 83 D37 -0.05300 -0.04622 0.000001000.00000 84 D38 0.01437 0.04804 0.000001000.00000 85 D39 -0.16606 -0.10823 0.000001000.00000 86 D40 -0.05154 -0.06439 0.000001000.00000 87 D41 0.01583 0.02987 0.000001000.00000 88 D42 -0.16460 -0.12640 0.000001000.00000 RFO step: Lambda0=2.158272346D-08 Lambda=-8.21138242D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06087811 RMS(Int)= 0.00145889 Iteration 2 RMS(Cart)= 0.00194460 RMS(Int)= 0.00047667 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00047667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 -0.00033 0.00000 -0.00257 -0.00260 2.61046 R2 4.05024 -0.00011 0.00000 -0.00001 0.00009 4.05032 R3 2.03001 -0.00002 0.00000 -0.00075 -0.00075 2.02926 R4 2.02932 -0.00003 0.00000 0.00066 0.00066 2.02999 R5 2.60808 -0.00026 0.00000 0.00027 0.00030 2.60838 R6 2.03381 0.00003 0.00000 0.00088 0.00088 2.03469 R7 4.04999 -0.00022 0.00000 -0.00182 -0.00192 4.04807 R8 2.02919 -0.00006 0.00000 -0.00022 -0.00022 2.02897 R9 2.03032 0.00003 0.00000 -0.00012 -0.00012 2.03021 R10 2.61407 -0.00035 0.00000 -0.00495 -0.00503 2.60904 R11 2.02947 0.00006 0.00000 0.00063 0.00063 2.03010 R12 2.02991 -0.00003 0.00000 -0.00072 -0.00072 2.02919 R13 2.60849 -0.00031 0.00000 -0.00050 -0.00042 2.60806 R14 2.03321 0.00026 0.00000 0.00243 0.00243 2.03564 R15 2.03081 -0.00004 0.00000 -0.00108 -0.00108 2.02972 R16 2.02889 0.00000 0.00000 0.00027 0.00027 2.02916 A1 1.80550 0.00001 0.00000 -0.00022 -0.00178 1.80372 A2 2.07660 0.00010 0.00000 0.00867 0.00897 2.08557 A3 2.08682 -0.00018 0.00000 -0.01407 -0.01401 2.07281 A4 1.77828 -0.00002 0.00000 -0.00897 -0.00823 1.77005 A5 1.58057 0.00011 0.00000 0.01381 0.01427 1.59484 A6 2.00069 0.00003 0.00000 0.00271 0.00262 2.00331 A7 2.12448 0.00020 0.00000 0.00134 0.00052 2.12500 A8 2.04888 0.00000 0.00000 0.00130 0.00159 2.05047 A9 2.04998 -0.00021 0.00000 -0.00254 -0.00216 2.04782 A10 1.79302 0.00006 0.00000 0.01137 0.00970 1.80272 A11 2.09762 -0.00002 0.00000 -0.00791 -0.00785 2.08977 A12 2.06908 -0.00005 0.00000 0.00847 0.00868 2.07775 A13 1.74673 0.00023 0.00000 0.01676 0.01772 1.76446 A14 1.61117 -0.00015 0.00000 -0.02563 -0.02530 1.58586 A15 2.00410 0.00000 0.00000 -0.00232 -0.00231 2.00179 A16 1.81248 -0.00006 0.00000 -0.00958 -0.01145 1.80103 A17 1.57473 0.00025 0.00000 0.02406 0.02456 1.59929 A18 1.78073 -0.00009 0.00000 -0.02222 -0.02134 1.75940 A19 2.08111 0.00002 0.00000 -0.00706 -0.00696 2.07415 A20 2.08203 -0.00016 0.00000 0.00555 0.00567 2.08770 A21 1.99838 0.00011 0.00000 0.00612 0.00616 2.00454 A22 2.12107 0.00009 0.00000 -0.00054 -0.00144 2.11963 A23 2.05221 -0.00003 0.00000 0.00205 0.00240 2.05461 A24 2.05264 -0.00008 0.00000 0.00107 0.00144 2.05408 A25 1.80007 -0.00007 0.00000 0.00032 -0.00111 1.79896 A26 1.60106 0.00012 0.00000 -0.00796 -0.00768 1.59338 A27 1.75319 0.00002 0.00000 0.00368 0.00445 1.75764 A28 2.06309 0.00013 0.00000 0.01264 0.01276 2.07584 A29 2.10284 -0.00018 0.00000 -0.01083 -0.01062 2.09221 A30 2.00244 0.00003 0.00000 0.00059 0.00050 2.00294 D1 1.08094 -0.00004 0.00000 0.04184 0.04142 1.12236 D2 -1.68652 0.00005 0.00000 0.04207 0.04204 -1.64448 D3 3.03566 -0.00002 0.00000 0.03474 0.03425 3.06991 D4 0.26821 0.00008 0.00000 0.03497 0.03487 0.30308 D5 -0.63760 -0.00012 0.00000 0.03006 0.03008 -0.60752 D6 2.87813 -0.00003 0.00000 0.03029 0.03070 2.90883 D7 0.11168 -0.00021 0.00000 -0.09107 -0.09104 0.02063 D8 -1.97423 -0.00037 0.00000 -0.10200 -0.10195 -2.07618 D9 2.29233 -0.00042 0.00000 -0.10131 -0.10130 2.19103 D10 -2.05282 -0.00031 0.00000 -0.09674 -0.09671 -2.14953 D11 2.14446 -0.00047 0.00000 -0.10767 -0.10762 2.03684 D12 0.12784 -0.00052 0.00000 -0.10698 -0.10697 0.02087 D13 2.21731 -0.00036 0.00000 -0.10181 -0.10182 2.11549 D14 0.13140 -0.00052 0.00000 -0.11274 -0.11272 0.01867 D15 -1.88522 -0.00058 0.00000 -0.11205 -0.11208 -1.99730 D16 -1.18684 0.00035 0.00000 0.04957 0.05024 -1.13660 D17 -3.10351 0.00003 0.00000 0.02437 0.02502 -3.07849 D18 0.55483 0.00019 0.00000 0.02870 0.02879 0.58362 D19 1.58039 0.00030 0.00000 0.05012 0.05038 1.63077 D20 -0.33628 -0.00002 0.00000 0.02493 0.02516 -0.31112 D21 -2.96113 0.00014 0.00000 0.02926 0.02893 -2.93220 D22 0.11381 -0.00047 0.00000 -0.10461 -0.10452 0.00929 D23 2.21289 -0.00039 0.00000 -0.10646 -0.10652 2.10637 D24 -2.06073 -0.00023 0.00000 -0.09678 -0.09695 -2.15768 D25 2.28349 -0.00038 0.00000 -0.10242 -0.10217 2.18132 D26 -1.90062 -0.00030 0.00000 -0.10427 -0.10417 -2.00479 D27 0.10894 -0.00014 0.00000 -0.09459 -0.09460 0.01435 D28 -1.98000 -0.00039 0.00000 -0.10816 -0.10799 -2.08798 D29 0.11908 -0.00031 0.00000 -0.11001 -0.10998 0.00909 D30 2.12865 -0.00015 0.00000 -0.10033 -0.10041 2.02823 D31 1.06978 0.00034 0.00000 0.06776 0.06725 1.13703 D32 -1.70613 0.00041 0.00000 0.05958 0.05947 -1.64666 D33 -0.64414 0.00007 0.00000 0.04715 0.04717 -0.59697 D34 2.86314 0.00014 0.00000 0.03898 0.03939 2.90252 D35 3.03512 0.00010 0.00000 0.03594 0.03535 3.07047 D36 0.25921 0.00017 0.00000 0.02776 0.02757 0.28677 D37 -1.17593 -0.00001 0.00000 0.02455 0.02515 -1.15078 D38 0.55599 0.00013 0.00000 0.01943 0.01952 0.57551 D39 -3.10805 0.00010 0.00000 0.02483 0.02536 -3.08269 D40 1.59989 -0.00007 0.00000 0.03293 0.03312 1.63301 D41 -2.95137 0.00007 0.00000 0.02781 0.02749 -2.92388 D42 -0.33222 0.00004 0.00000 0.03320 0.03333 -0.29889 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.155568 0.001800 NO RMS Displacement 0.060880 0.001200 NO Predicted change in Energy=-5.036668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872170 -2.242933 1.411235 2 6 0 -0.570482 -0.943375 1.769542 3 6 0 -0.663028 0.098557 0.868969 4 6 0 0.843074 -0.368601 -0.580931 5 6 0 1.372003 -1.555574 -0.114554 6 6 0 0.615528 -2.708610 -0.059752 7 1 0 -0.724379 -3.034959 2.121148 8 1 0 0.061176 -0.798921 2.629454 9 1 0 2.249898 -1.502812 0.507464 10 1 0 -0.138980 -2.871149 -0.806716 11 1 0 1.035344 -3.604395 0.357783 12 1 0 -1.662327 -2.413930 0.703869 13 1 0 -0.365170 1.086616 1.165305 14 1 0 -1.424580 0.067493 0.111818 15 1 0 0.116023 -0.400332 -1.371166 16 1 0 1.436869 0.525535 -0.549650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381394 0.000000 3 C 2.412544 1.380297 0.000000 4 C 3.228607 2.802362 2.142146 0.000000 5 C 2.799430 2.774501 2.800860 1.380644 0.000000 6 C 2.143340 2.805173 3.221399 2.408121 1.380127 7 H 1.073836 2.126508 3.375002 4.107019 3.403199 8 H 2.107217 1.076711 2.104577 3.332133 3.133747 9 H 3.333450 3.140120 3.343681 2.109548 1.077214 10 H 2.418993 3.246477 3.449884 2.697805 2.119645 11 H 2.569426 3.413615 4.105804 3.374687 2.129345 12 H 1.074222 2.119035 2.708956 3.480102 3.257875 13 H 3.376896 2.127938 1.073683 2.574267 3.411301 14 H 2.707713 2.121176 1.074339 2.410878 3.241368 15 H 3.480440 3.260404 2.423637 1.074282 2.119233 16 H 4.103797 3.400854 2.569894 1.073802 2.127095 6 7 8 9 10 6 C 0.000000 7 H 2.580345 0.000000 8 H 3.344555 2.423910 0.000000 9 H 2.108755 3.714536 3.128706 0.000000 10 H 1.074084 2.990303 4.017643 3.050599 0.000000 11 H 1.073784 2.555453 3.739007 2.431912 1.809072 12 H 2.420450 1.809448 3.047390 4.021717 2.193514 13 H 4.106857 4.246181 2.425026 3.738512 4.427633 14 H 3.449380 3.762033 3.049038 4.015493 3.336478 15 H 2.701382 4.454638 4.020801 3.049285 2.547267 16 H 3.372580 4.947856 3.708560 2.427488 3.753245 11 12 13 14 15 11 H 0.000000 12 H 2.968907 0.000000 13 H 4.961765 3.761563 0.000000 14 H 4.426566 2.562129 1.808534 0.000000 15 H 3.755055 3.394536 2.979303 2.188963 0.000000 16 H 4.247467 4.451604 2.550143 2.972412 1.810180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081918 1.198749 -0.171695 2 6 0 1.389441 -0.014568 0.412721 3 6 0 1.058746 -1.213643 -0.185677 4 6 0 -1.083289 -1.196201 -0.172587 5 6 0 -1.384903 0.014333 0.418864 6 6 0 -1.061332 1.211781 -0.186256 7 1 0 1.296433 2.109143 0.355837 8 1 0 1.565285 -0.024090 1.474933 9 1 0 -1.563070 0.022386 1.481212 10 1 0 -1.077928 1.273423 -1.258441 11 1 0 -1.258617 2.137655 0.320546 12 1 0 1.115516 1.280101 -1.242305 13 1 0 1.260985 -2.136770 0.323961 14 1 0 1.067827 -1.281537 -1.257830 15 1 0 -1.121074 -1.273434 -1.243422 16 1 0 -1.288844 -2.109579 0.353283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5397789 3.7581725 2.3828931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8992262147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.000114 -0.001775 -0.021287 Ang= -2.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602752902 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351085 0.000435315 0.000146124 2 6 0.000084708 -0.000073233 0.000582067 3 6 -0.000067851 0.000336990 -0.001207617 4 6 0.000615210 0.000838644 0.000863662 5 6 0.001202167 -0.000488462 -0.001698517 6 6 -0.000548157 -0.000774220 0.001626490 7 1 0.000080600 -0.000299718 -0.000235762 8 1 -0.000359275 -0.000099889 0.000009045 9 1 -0.000931869 0.000051247 -0.000093260 10 1 0.000304118 -0.000052276 -0.000347343 11 1 0.000212970 -0.000004814 -0.000121010 12 1 0.000140458 -0.000281702 -0.000101984 13 1 0.000210319 0.000090636 0.000006524 14 1 -0.000560330 0.000043948 0.000743335 15 1 -0.000099479 0.000212852 0.000293782 16 1 0.000067497 0.000064683 -0.000465536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698517 RMS 0.000559908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810785 RMS 0.000269947 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 22 24 25 26 27 28 29 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19718 0.00297 0.00796 0.01634 0.01837 Eigenvalues --- 0.02173 0.02825 0.03765 0.04144 0.04400 Eigenvalues --- 0.04636 0.05381 0.05842 0.06085 0.06350 Eigenvalues --- 0.06466 0.06711 0.07194 0.07436 0.07695 Eigenvalues --- 0.08310 0.09845 0.10301 0.12404 0.15268 Eigenvalues --- 0.17736 0.19989 0.26763 0.30574 0.36099 Eigenvalues --- 0.38016 0.38204 0.38246 0.38558 0.38735 Eigenvalues --- 0.38802 0.38942 0.38972 0.40374 0.41972 Eigenvalues --- 0.47196 0.497681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58509 -0.54796 -0.24078 -0.22073 0.21492 R1 D42 D35 D39 D36 1 0.20224 -0.11969 -0.11738 -0.10770 -0.10519 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06499 0.20224 0.00006 -0.19718 2 R2 -0.57927 -0.54796 -0.00021 0.00297 3 R3 0.00416 -0.00197 0.00018 0.00796 4 R4 0.00346 -0.00226 0.00008 0.01634 5 R5 -0.06486 -0.22073 -0.00010 0.01837 6 R6 0.00000 0.00202 0.00012 0.02173 7 R7 0.57929 0.58509 0.00006 0.02825 8 R8 -0.00416 0.00129 0.00021 0.03765 9 R9 -0.00346 0.00250 -0.00104 0.04144 10 R10 -0.06445 -0.24078 -0.00054 0.04400 11 R11 -0.00346 0.00249 0.00035 0.04636 12 R12 -0.00416 0.00045 -0.00005 0.05381 13 R13 0.06431 0.21492 -0.00014 0.05842 14 R14 0.00000 0.00455 -0.00033 0.06085 15 R15 0.00346 -0.00196 0.00029 0.06350 16 R16 0.00416 -0.00207 0.00028 0.06466 17 A1 0.10854 0.09191 -0.00001 0.06711 18 A2 -0.04665 -0.02817 -0.00003 0.07194 19 A3 -0.02060 -0.03417 0.00004 0.07436 20 A4 0.04619 -0.01458 0.00046 0.07695 21 A5 0.00895 0.04767 -0.00028 0.08310 22 A6 -0.01856 -0.00270 0.00009 0.09845 23 A7 -0.00102 -0.00696 0.00045 0.10301 24 A8 -0.00932 -0.00800 0.00024 0.12404 25 A9 0.01032 0.00812 -0.00021 0.15268 26 A10 -0.10836 -0.08444 0.00018 0.17736 27 A11 0.04629 0.03455 -0.00049 0.19989 28 A12 0.01895 0.03779 0.00094 0.26763 29 A13 -0.04602 -0.00821 0.00040 0.30574 30 A14 -0.00844 -0.02803 -0.00045 0.36099 31 A15 0.01762 -0.01170 0.00001 0.38016 32 A16 -0.10806 -0.09568 -0.00023 0.38204 33 A17 -0.00938 -0.01920 0.00004 0.38246 34 A18 -0.04585 -0.01725 -0.00010 0.38558 35 A19 0.02094 0.03858 -0.00007 0.38735 36 A20 0.04486 0.04098 -0.00004 0.38802 37 A21 0.01824 -0.01229 0.00001 0.38942 38 A22 0.00103 0.00160 -0.00008 0.38972 39 A23 0.00973 -0.00212 -0.00113 0.40374 40 A24 -0.01074 -0.00315 -0.00017 0.41972 41 A25 0.10790 0.09499 0.00024 0.47196 42 A26 0.00912 0.03897 0.00095 0.49768 43 A27 0.04567 0.00865 0.000001000.00000 44 A28 -0.01959 -0.03517 0.000001000.00000 45 A29 -0.04495 -0.03875 0.000001000.00000 46 A30 -0.01767 0.00278 0.000001000.00000 47 D1 0.05468 0.04069 0.000001000.00000 48 D2 0.05259 0.05953 0.000001000.00000 49 D3 0.16604 0.07358 0.000001000.00000 50 D4 0.16396 0.09242 0.000001000.00000 51 D5 -0.01366 -0.05927 0.000001000.00000 52 D6 -0.01575 -0.04043 0.000001000.00000 53 D7 0.00054 -0.00486 0.000001000.00000 54 D8 0.00096 0.00542 0.000001000.00000 55 D9 0.01179 -0.00700 0.000001000.00000 56 D10 -0.01168 -0.00489 0.000001000.00000 57 D11 -0.01126 0.00539 0.000001000.00000 58 D12 -0.00043 -0.00703 0.000001000.00000 59 D13 -0.00043 -0.01154 0.000001000.00000 60 D14 -0.00001 -0.00126 0.000001000.00000 61 D15 0.01082 -0.01368 0.000001000.00000 62 D16 0.05443 0.04870 0.000001000.00000 63 D17 0.16612 0.10201 0.000001000.00000 64 D18 -0.01421 -0.02285 0.000001000.00000 65 D19 0.05251 0.02661 0.000001000.00000 66 D20 0.16421 0.07992 0.000001000.00000 67 D21 -0.01613 -0.04494 0.000001000.00000 68 D22 -0.00049 -0.00164 0.000001000.00000 69 D23 0.00034 0.01681 0.000001000.00000 70 D24 0.01127 -0.00225 0.000001000.00000 71 D25 -0.01215 -0.00077 0.000001000.00000 72 D26 -0.01132 0.01769 0.000001000.00000 73 D27 -0.00039 -0.00138 0.000001000.00000 74 D28 -0.00103 -0.01995 0.000001000.00000 75 D29 -0.00021 -0.00149 0.000001000.00000 76 D30 0.01072 -0.02056 0.000001000.00000 77 D31 -0.05532 -0.04841 0.000001000.00000 78 D32 -0.05323 -0.03621 0.000001000.00000 79 D33 0.01342 0.01883 0.000001000.00000 80 D34 0.01551 0.03102 0.000001000.00000 81 D35 -0.16662 -0.11738 0.000001000.00000 82 D36 -0.16453 -0.10519 0.000001000.00000 83 D37 -0.05505 -0.04830 0.000001000.00000 84 D38 0.01379 0.04326 0.000001000.00000 85 D39 -0.16665 -0.10770 0.000001000.00000 86 D40 -0.05312 -0.06029 0.000001000.00000 87 D41 0.01572 0.03127 0.000001000.00000 88 D42 -0.16472 -0.11969 0.000001000.00000 RFO step: Lambda0=1.671776251D-08 Lambda=-7.84251226D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01015207 RMS(Int)= 0.00005716 Iteration 2 RMS(Cart)= 0.00006040 RMS(Int)= 0.00001846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.00036 0.00000 -0.00044 -0.00045 2.61001 R2 4.05032 0.00013 0.00000 0.00177 0.00176 4.05208 R3 2.02926 0.00008 0.00000 -0.00007 -0.00007 2.02919 R4 2.02999 0.00001 0.00000 0.00000 0.00000 2.02999 R5 2.60838 0.00071 0.00000 0.00253 0.00253 2.61091 R6 2.03469 -0.00022 0.00000 -0.00084 -0.00084 2.03385 R7 4.04807 0.00044 0.00000 0.00590 0.00591 4.05398 R8 2.02897 0.00014 0.00000 0.00029 0.00029 2.02926 R9 2.03021 -0.00013 0.00000 -0.00002 -0.00002 2.03018 R10 2.60904 0.00068 0.00000 0.00116 0.00117 2.61021 R11 2.03010 -0.00016 0.00000 -0.00039 -0.00039 2.02971 R12 2.02919 0.00008 0.00000 0.00019 0.00019 2.02938 R13 2.60806 0.00067 0.00000 0.00215 0.00215 2.61021 R14 2.03564 -0.00081 0.00000 -0.00131 -0.00131 2.03433 R15 2.02972 0.00004 0.00000 0.00003 0.00003 2.02975 R16 2.02916 0.00004 0.00000 0.00012 0.00012 2.02928 A1 1.80372 0.00003 0.00000 -0.00169 -0.00173 1.80199 A2 2.08557 0.00006 0.00000 0.00823 0.00818 2.09375 A3 2.07281 0.00026 0.00000 0.00266 0.00263 2.07545 A4 1.77005 -0.00022 0.00000 -0.01246 -0.01241 1.75764 A5 1.59484 -0.00015 0.00000 -0.00364 -0.00362 1.59122 A6 2.00331 -0.00014 0.00000 -0.00210 -0.00219 2.00112 A7 2.12500 0.00029 0.00000 0.00014 0.00012 2.12512 A8 2.05047 -0.00034 0.00000 -0.00094 -0.00093 2.04954 A9 2.04782 0.00004 0.00000 0.00101 0.00102 2.04884 A10 1.80272 -0.00005 0.00000 -0.00073 -0.00075 1.80196 A11 2.08977 0.00001 0.00000 0.00123 0.00122 2.09099 A12 2.07775 -0.00025 0.00000 -0.00583 -0.00585 2.07191 A13 1.76446 -0.00007 0.00000 -0.00262 -0.00260 1.76185 A14 1.58586 0.00056 0.00000 0.01150 0.01151 1.59738 A15 2.00179 0.00003 0.00000 0.00067 0.00066 2.00244 A16 1.80103 -0.00002 0.00000 -0.00153 -0.00155 1.79947 A17 1.59929 -0.00034 0.00000 -0.00660 -0.00659 1.59271 A18 1.75940 0.00033 0.00000 0.00343 0.00345 1.76284 A19 2.07415 0.00003 0.00000 0.00370 0.00368 2.07783 A20 2.08770 0.00010 0.00000 0.00000 0.00000 2.08770 A21 2.00454 -0.00013 0.00000 -0.00141 -0.00141 2.00313 A22 2.11963 0.00051 0.00000 0.00417 0.00415 2.12377 A23 2.05461 -0.00035 0.00000 -0.00234 -0.00233 2.05228 A24 2.05408 -0.00028 0.00000 -0.00112 -0.00111 2.05297 A25 1.79896 0.00006 0.00000 0.00136 0.00132 1.80027 A26 1.59338 0.00011 0.00000 0.00188 0.00189 1.59527 A27 1.75764 0.00025 0.00000 0.00359 0.00362 1.76126 A28 2.07584 -0.00025 0.00000 -0.00084 -0.00085 2.07500 A29 2.09221 0.00000 0.00000 -0.00285 -0.00285 2.08936 A30 2.00294 0.00003 0.00000 0.00042 0.00040 2.00334 D1 1.12236 0.00005 0.00000 0.01081 0.01080 1.13316 D2 -1.64448 0.00005 0.00000 0.00997 0.00998 -1.63450 D3 3.06991 -0.00018 0.00000 -0.00194 -0.00198 3.06793 D4 0.30308 -0.00018 0.00000 -0.00278 -0.00281 0.30027 D5 -0.60752 0.00013 0.00000 0.01525 0.01527 -0.59225 D6 2.90883 0.00013 0.00000 0.01442 0.01444 2.92327 D7 0.02063 -0.00028 0.00000 -0.01713 -0.01712 0.00351 D8 -2.07618 -0.00007 0.00000 -0.01700 -0.01699 -2.09317 D9 2.19103 -0.00015 0.00000 -0.01825 -0.01825 2.17279 D10 -2.14953 -0.00026 0.00000 -0.02024 -0.02023 -2.16976 D11 2.03684 -0.00004 0.00000 -0.02011 -0.02010 2.01674 D12 0.02087 -0.00013 0.00000 -0.02136 -0.02136 -0.00049 D13 2.11549 -0.00005 0.00000 -0.01568 -0.01570 2.09979 D14 0.01867 0.00016 0.00000 -0.01555 -0.01556 0.00311 D15 -1.99730 0.00007 0.00000 -0.01681 -0.01682 -2.01412 D16 -1.13660 0.00003 0.00000 0.00194 0.00196 -1.13465 D17 -3.07849 0.00015 0.00000 0.00514 0.00515 -3.07334 D18 0.58362 0.00059 0.00000 0.01329 0.01328 0.59690 D19 1.63077 -0.00005 0.00000 0.00238 0.00238 1.63315 D20 -0.31112 0.00007 0.00000 0.00557 0.00558 -0.30554 D21 -2.93220 0.00052 0.00000 0.01372 0.01371 -2.91849 D22 0.00929 0.00013 0.00000 -0.00987 -0.00986 -0.00057 D23 2.10637 0.00006 0.00000 -0.00818 -0.00817 2.09820 D24 -2.15768 -0.00011 0.00000 -0.01069 -0.01068 -2.16836 D25 2.18132 0.00009 0.00000 -0.00991 -0.00991 2.17141 D26 -2.00479 0.00001 0.00000 -0.00822 -0.00821 -2.01300 D27 0.01435 -0.00016 0.00000 -0.01073 -0.01073 0.00362 D28 -2.08798 0.00024 0.00000 -0.00694 -0.00694 -2.09492 D29 0.00909 0.00016 0.00000 -0.00525 -0.00524 0.00385 D30 2.02823 0.00000 0.00000 -0.00776 -0.00776 2.02047 D31 1.13703 -0.00047 0.00000 0.00228 0.00227 1.13930 D32 -1.64666 -0.00007 0.00000 0.00034 0.00033 -1.64633 D33 -0.59697 -0.00006 0.00000 0.00982 0.00982 -0.58715 D34 2.90252 0.00034 0.00000 0.00788 0.00789 2.91041 D35 3.07047 -0.00002 0.00000 0.00547 0.00546 3.07593 D36 0.28677 0.00038 0.00000 0.00353 0.00353 0.29030 D37 -1.15078 0.00047 0.00000 0.00956 0.00958 -1.14121 D38 0.57551 0.00055 0.00000 0.01233 0.01233 0.58784 D39 -3.08269 0.00011 0.00000 0.00546 0.00548 -3.07721 D40 1.63301 0.00005 0.00000 0.01126 0.01127 1.64428 D41 -2.92388 0.00014 0.00000 0.01403 0.01402 -2.90986 D42 -0.29889 -0.00031 0.00000 0.00716 0.00717 -0.29172 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.030446 0.001800 NO RMS Displacement 0.010156 0.001200 NO Predicted change in Energy=-3.954913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879195 -2.240401 1.407334 2 6 0 -0.571046 -0.943787 1.769871 3 6 0 -0.660487 0.103018 0.872589 4 6 0 0.840755 -0.369548 -0.585204 5 6 0 1.371451 -1.555014 -0.115187 6 6 0 0.619448 -2.711903 -0.051998 7 1 0 -0.734961 -3.041705 2.107446 8 1 0 0.061926 -0.806428 2.629420 9 1 0 2.251211 -1.497133 0.502528 10 1 0 -0.128755 -2.886102 -0.802688 11 1 0 1.045338 -3.600939 0.373895 12 1 0 -1.661400 -2.407246 0.690206 13 1 0 -0.353415 1.088243 1.169517 14 1 0 -1.433257 0.078796 0.126656 15 1 0 0.105099 -0.401209 -1.367152 16 1 0 1.436086 0.523967 -0.563415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381157 0.000000 3 C 2.413586 1.381635 0.000000 4 C 3.229323 2.805229 2.145275 0.000000 5 C 2.802362 2.774947 2.802417 1.381262 0.000000 6 C 2.144271 2.804054 3.227519 2.412450 1.381265 7 H 1.073801 2.131217 3.379305 4.107757 3.404015 8 H 2.106058 1.076265 2.106045 3.336352 3.131790 9 H 3.342239 3.142846 3.342964 2.108078 1.076522 10 H 2.421630 3.253655 3.467584 2.705604 2.120158 11 H 2.573498 3.409091 4.108264 3.376924 2.128699 12 H 1.074223 2.120439 2.708601 3.469821 3.251636 13 H 3.378294 2.130008 1.073837 2.574925 3.407702 14 H 2.706620 2.118782 1.074326 2.424642 3.254875 15 H 3.471201 3.254609 2.420084 1.074074 2.121870 16 H 4.109271 3.409854 2.575834 1.073900 2.127733 6 7 8 9 10 6 C 0.000000 7 H 2.570290 0.000000 8 H 3.336416 2.429805 0.000000 9 H 2.108511 3.725411 3.129491 0.000000 10 H 1.074099 2.976672 4.017559 3.049109 0.000000 11 H 1.073849 2.547039 3.723411 2.428308 1.809374 12 H 2.417840 1.808147 3.048446 4.021449 2.192495 13 H 4.108488 4.252265 2.427674 3.730029 4.442464 14 H 3.468936 3.761472 3.046805 4.024939 3.369871 15 H 2.708042 4.444182 4.017295 3.050008 2.558906 16 H 3.376285 4.955901 3.721890 2.426006 3.759594 11 12 13 14 15 11 H 0.000000 12 H 2.975128 0.000000 13 H 4.957616 3.762845 0.000000 14 H 4.443536 2.559305 1.809033 0.000000 15 H 3.762123 3.373043 2.977145 2.197364 0.000000 16 H 4.248068 4.444996 2.554168 2.984544 1.809273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074158 1.205441 -0.177434 2 6 0 1.388767 -0.001944 0.414881 3 6 0 1.070450 -1.208142 -0.178986 4 6 0 -1.074823 -1.205038 -0.178923 5 6 0 -1.386178 0.002109 0.415838 6 6 0 -1.070110 1.207407 -0.180191 7 1 0 1.273809 2.124856 0.340121 8 1 0 1.560202 -0.003176 1.477404 9 1 0 -1.569283 0.002647 1.476673 10 1 0 -1.094948 1.278748 -1.251630 11 1 0 -1.273228 2.126345 0.336963 12 1 0 1.097545 1.280084 -1.248805 13 1 0 1.273051 -2.127408 0.337762 14 1 0 1.098869 -1.279220 -1.250581 15 1 0 -1.098495 -1.280155 -1.250106 16 1 0 -1.281109 -2.121714 0.341089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5321167 3.7551466 2.3790705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7757892396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000040 0.000679 -0.003958 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602777442 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271167 -0.000101868 -0.000989654 2 6 -0.000060345 0.000199747 0.000423630 3 6 -0.000215158 -0.000696011 -0.000157590 4 6 -0.000147920 0.000221939 0.001315132 5 6 0.000465414 -0.000673433 -0.002107619 6 6 0.000270314 0.000571857 0.000769771 7 1 -0.000103021 0.000425198 0.000461101 8 1 -0.000054438 -0.000024106 0.000190199 9 1 -0.000517636 0.000090023 0.000291963 10 1 -0.000016210 -0.000026648 -0.000015098 11 1 0.000075686 -0.000031707 -0.000124046 12 1 -0.000231114 0.000136699 0.000197672 13 1 0.000021238 -0.000098583 0.000188768 14 1 0.000164171 0.000189940 -0.000189535 15 1 0.000113266 -0.000207348 -0.000105635 16 1 -0.000035415 0.000024303 -0.000149058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107619 RMS 0.000477029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474124 RMS 0.000186677 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 24 25 26 27 28 29 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19683 0.00049 0.00777 0.01630 0.01818 Eigenvalues --- 0.02355 0.02792 0.03799 0.04254 0.04542 Eigenvalues --- 0.04818 0.05360 0.05842 0.06104 0.06361 Eigenvalues --- 0.06487 0.06740 0.07176 0.07454 0.07713 Eigenvalues --- 0.08314 0.09863 0.10305 0.12412 0.15350 Eigenvalues --- 0.17698 0.19825 0.26670 0.30565 0.36093 Eigenvalues --- 0.38016 0.38205 0.38247 0.38559 0.38736 Eigenvalues --- 0.38802 0.38942 0.38973 0.40332 0.41981 Eigenvalues --- 0.47303 0.497951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58310 -0.54977 -0.24081 -0.22067 0.21482 R1 D35 D42 D36 D39 1 0.20236 -0.11958 -0.11861 -0.10759 -0.10679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 0.20236 -0.00013 -0.19683 2 R2 -0.57936 -0.54977 -0.00008 0.00049 3 R3 0.00416 -0.00194 -0.00004 0.00777 4 R4 0.00346 -0.00222 0.00001 0.01630 5 R5 -0.06468 -0.22067 -0.00006 0.01818 6 R6 0.00000 0.00194 -0.00019 0.02355 7 R7 0.57929 0.58310 0.00002 0.02792 8 R8 -0.00416 0.00128 -0.00007 0.03799 9 R9 -0.00346 0.00254 -0.00023 0.04254 10 R10 -0.06462 -0.24081 0.00019 0.04542 11 R11 -0.00346 0.00247 -0.00057 0.04818 12 R12 -0.00416 0.00046 0.00008 0.05360 13 R13 0.06461 0.21482 0.00004 0.05842 14 R14 0.00000 0.00469 0.00028 0.06104 15 R15 0.00346 -0.00200 0.00000 0.06361 16 R16 0.00416 -0.00206 -0.00009 0.06487 17 A1 0.10817 0.09228 -0.00024 0.06740 18 A2 -0.04522 -0.02766 -0.00019 0.07176 19 A3 -0.01965 -0.03387 -0.00008 0.07454 20 A4 0.04565 -0.01430 0.00025 0.07713 21 A5 0.00877 0.04825 0.00007 0.08314 22 A6 -0.01760 -0.00193 -0.00019 0.09863 23 A7 -0.00008 -0.00640 0.00006 0.10305 24 A8 -0.00990 -0.00811 0.00016 0.12412 25 A9 0.00997 0.00840 -0.00057 0.15350 26 A10 -0.10822 -0.08360 0.00028 0.17698 27 A11 0.04586 0.03471 0.00069 0.19825 28 A12 0.02031 0.03871 0.00052 0.26670 29 A13 -0.04591 -0.00761 0.00002 0.30565 30 A14 -0.00907 -0.02979 -0.00025 0.36093 31 A15 0.01824 -0.01174 -0.00003 0.38016 32 A16 -0.10804 -0.09584 -0.00001 0.38205 33 A17 -0.00885 -0.01800 -0.00004 0.38247 34 A18 -0.04609 -0.01836 0.00006 0.38559 35 A19 0.01988 0.03811 0.00003 0.38736 36 A20 0.04535 0.04119 0.00002 0.38802 37 A21 0.01788 -0.01255 0.00005 0.38942 38 A22 0.00008 0.00091 0.00002 0.38973 39 A23 0.01009 -0.00182 -0.00014 0.40332 40 A24 -0.01017 -0.00269 -0.00017 0.41981 41 A25 0.10825 0.09518 -0.00030 0.47303 42 A26 0.00890 0.03869 -0.00094 0.49795 43 A27 0.04595 0.00804 0.000001000.00000 44 A28 -0.02006 -0.03477 0.000001000.00000 45 A29 -0.04545 -0.03923 0.000001000.00000 46 A30 -0.01801 0.00225 0.000001000.00000 47 D1 0.05454 0.03893 0.000001000.00000 48 D2 0.05254 0.05553 0.000001000.00000 49 D3 0.16656 0.07326 0.000001000.00000 50 D4 0.16456 0.08986 0.000001000.00000 51 D5 -0.01394 -0.06236 0.000001000.00000 52 D6 -0.01594 -0.04576 0.000001000.00000 53 D7 0.00001 -0.00361 0.000001000.00000 54 D8 0.00060 0.00595 0.000001000.00000 55 D9 0.01157 -0.00604 0.000001000.00000 56 D10 -0.01158 -0.00337 0.000001000.00000 57 D11 -0.01099 0.00618 0.000001000.00000 58 D12 -0.00002 -0.00580 0.000001000.00000 59 D13 -0.00061 -0.01035 0.000001000.00000 60 D14 -0.00001 -0.00080 0.000001000.00000 61 D15 0.01096 -0.01279 0.000001000.00000 62 D16 0.05464 0.04904 0.000001000.00000 63 D17 0.16639 0.10101 0.000001000.00000 64 D18 -0.01365 -0.02321 0.000001000.00000 65 D19 0.05260 0.02909 0.000001000.00000 66 D20 0.16435 0.08106 0.000001000.00000 67 D21 -0.01570 -0.04316 0.000001000.00000 68 D22 -0.00017 0.00036 0.000001000.00000 69 D23 0.00059 0.01945 0.000001000.00000 70 D24 0.01153 0.00036 0.000001000.00000 71 D25 -0.01172 0.00229 0.000001000.00000 72 D26 -0.01096 0.02137 0.000001000.00000 73 D27 -0.00002 0.00229 0.000001000.00000 74 D28 -0.00067 -0.01745 0.000001000.00000 75 D29 0.00009 0.00164 0.000001000.00000 76 D30 0.01102 -0.01745 0.000001000.00000 77 D31 -0.05496 -0.04913 0.000001000.00000 78 D32 -0.05297 -0.03715 0.000001000.00000 79 D33 0.01383 0.01734 0.000001000.00000 80 D34 0.01583 0.02933 0.000001000.00000 81 D35 -0.16640 -0.11958 0.000001000.00000 82 D36 -0.16441 -0.10759 0.000001000.00000 83 D37 -0.05473 -0.04852 0.000001000.00000 84 D38 0.01384 0.04287 0.000001000.00000 85 D39 -0.16636 -0.10679 0.000001000.00000 86 D40 -0.05279 -0.06034 0.000001000.00000 87 D41 0.01579 0.03105 0.000001000.00000 88 D42 -0.16442 -0.11861 0.000001000.00000 RFO step: Lambda0=8.945512994D-08 Lambda=-3.44495115D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01790522 RMS(Int)= 0.00013725 Iteration 2 RMS(Cart)= 0.00017781 RMS(Int)= 0.00004145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61001 -0.00030 0.00000 0.00030 0.00031 2.61031 R2 4.05208 0.00030 0.00000 0.00176 0.00174 4.05383 R3 2.02919 -0.00003 0.00000 -0.00012 -0.00012 2.02907 R4 2.02999 0.00002 0.00000 0.00016 0.00016 2.03015 R5 2.61091 -0.00036 0.00000 -0.00113 -0.00113 2.60978 R6 2.03385 0.00012 0.00000 0.00130 0.00130 2.03515 R7 4.05398 -0.00006 0.00000 -0.00083 -0.00081 4.05317 R8 2.02926 -0.00003 0.00000 -0.00011 -0.00011 2.02915 R9 2.03018 0.00001 0.00000 -0.00041 -0.00041 2.02977 R10 2.61021 -0.00032 0.00000 -0.00168 -0.00167 2.60854 R11 2.02971 0.00001 0.00000 0.00035 0.00035 2.03006 R12 2.02938 0.00000 0.00000 -0.00010 -0.00010 2.02927 R13 2.61021 -0.00047 0.00000 -0.00006 -0.00007 2.61014 R14 2.03433 -0.00025 0.00000 -0.00028 -0.00028 2.03405 R15 2.02975 0.00003 0.00000 -0.00008 -0.00008 2.02967 R16 2.02928 0.00001 0.00000 0.00028 0.00028 2.02956 A1 1.80199 0.00018 0.00000 -0.00090 -0.00105 1.80094 A2 2.09375 -0.00045 0.00000 -0.00356 -0.00355 2.09020 A3 2.07545 0.00002 0.00000 -0.00596 -0.00596 2.06949 A4 1.75764 0.00036 0.00000 0.00655 0.00663 1.76427 A5 1.59122 0.00004 0.00000 0.00633 0.00637 1.59759 A6 2.00112 0.00016 0.00000 0.00387 0.00380 2.00492 A7 2.12512 -0.00030 0.00000 -0.00619 -0.00626 2.11886 A8 2.04954 0.00009 0.00000 0.00071 0.00074 2.05028 A9 2.04884 0.00020 0.00000 0.00510 0.00513 2.05397 A10 1.80196 0.00019 0.00000 0.00264 0.00253 1.80450 A11 2.09099 -0.00025 0.00000 -0.00093 -0.00091 2.09008 A12 2.07191 0.00025 0.00000 0.00449 0.00450 2.07640 A13 1.76185 0.00009 0.00000 0.00149 0.00154 1.76340 A14 1.59738 -0.00028 0.00000 -0.01023 -0.01021 1.58717 A15 2.00244 0.00001 0.00000 -0.00067 -0.00068 2.00176 A16 1.79947 0.00020 0.00000 0.00010 0.00001 1.79948 A17 1.59271 -0.00001 0.00000 0.00829 0.00831 1.60102 A18 1.76284 0.00002 0.00000 -0.00325 -0.00318 1.75966 A19 2.07783 -0.00020 0.00000 -0.00536 -0.00536 2.07247 A20 2.08770 0.00007 0.00000 0.00228 0.00229 2.08999 A21 2.00313 0.00002 0.00000 0.00050 0.00050 2.00363 A22 2.12377 0.00003 0.00000 0.00086 0.00079 2.12456 A23 2.05228 -0.00006 0.00000 0.00022 0.00026 2.05254 A24 2.05297 -0.00011 0.00000 -0.00146 -0.00143 2.05154 A25 1.80027 0.00007 0.00000 0.00242 0.00224 1.80252 A26 1.59527 -0.00013 0.00000 -0.00777 -0.00771 1.58755 A27 1.76126 0.00016 0.00000 0.00613 0.00622 1.76748 A28 2.07500 -0.00002 0.00000 0.00614 0.00615 2.08115 A29 2.08936 -0.00003 0.00000 -0.00550 -0.00548 2.08388 A30 2.00334 -0.00001 0.00000 -0.00097 -0.00097 2.00238 D1 1.13316 -0.00015 0.00000 0.01685 0.01680 1.14996 D2 -1.63450 -0.00014 0.00000 0.01684 0.01682 -1.61768 D3 3.06793 0.00022 0.00000 0.02270 0.02264 3.09057 D4 0.30027 0.00023 0.00000 0.02269 0.02266 0.32293 D5 -0.59225 -0.00031 0.00000 0.01180 0.01180 -0.58045 D6 2.92327 -0.00030 0.00000 0.01179 0.01183 2.93510 D7 0.00351 -0.00017 0.00000 -0.03263 -0.03264 -0.02912 D8 -2.09317 -0.00012 0.00000 -0.03720 -0.03721 -2.13037 D9 2.17279 -0.00010 0.00000 -0.03519 -0.03519 2.13760 D10 -2.16976 0.00011 0.00000 -0.03108 -0.03108 -2.20084 D11 2.01674 0.00015 0.00000 -0.03566 -0.03565 1.98109 D12 -0.00049 0.00017 0.00000 -0.03365 -0.03363 -0.03412 D13 2.09979 -0.00010 0.00000 -0.03717 -0.03719 2.06260 D14 0.00311 -0.00006 0.00000 -0.04174 -0.04176 -0.03865 D15 -2.01412 -0.00004 0.00000 -0.03973 -0.03974 -2.05386 D16 -1.13465 0.00012 0.00000 0.00893 0.00898 -1.12567 D17 -3.07334 0.00000 0.00000 0.00565 0.00570 -3.06764 D18 0.59690 -0.00001 0.00000 -0.00017 -0.00017 0.59673 D19 1.63315 0.00009 0.00000 0.00804 0.00805 1.64121 D20 -0.30554 -0.00003 0.00000 0.00477 0.00478 -0.30076 D21 -2.91849 -0.00004 0.00000 -0.00106 -0.00109 -2.91958 D22 -0.00057 0.00023 0.00000 -0.02214 -0.02215 -0.02272 D23 2.09820 0.00005 0.00000 -0.02535 -0.02536 2.07284 D24 -2.16836 0.00007 0.00000 -0.02334 -0.02335 -2.19171 D25 2.17141 0.00007 0.00000 -0.02149 -0.02150 2.14991 D26 -2.01300 -0.00012 0.00000 -0.02470 -0.02470 -2.03771 D27 0.00362 -0.00010 0.00000 -0.02269 -0.02270 -0.01908 D28 -2.09492 0.00002 0.00000 -0.02432 -0.02432 -2.11924 D29 0.00385 -0.00016 0.00000 -0.02753 -0.02753 -0.02368 D30 2.02047 -0.00014 0.00000 -0.02552 -0.02552 1.99495 D31 1.13930 -0.00036 0.00000 0.00783 0.00777 1.14706 D32 -1.64633 0.00010 0.00000 0.00932 0.00929 -1.63704 D33 -0.58715 -0.00040 0.00000 -0.00036 -0.00037 -0.58751 D34 2.91041 0.00007 0.00000 0.00113 0.00115 2.91157 D35 3.07593 -0.00016 0.00000 0.00494 0.00489 3.08082 D36 0.29030 0.00030 0.00000 0.00642 0.00641 0.29671 D37 -1.14121 0.00040 0.00000 0.01859 0.01862 -1.12258 D38 0.58784 0.00029 0.00000 0.01280 0.01279 0.60063 D39 -3.07721 0.00017 0.00000 0.01186 0.01192 -3.06529 D40 1.64428 -0.00005 0.00000 0.01744 0.01743 1.66172 D41 -2.90986 -0.00017 0.00000 0.01164 0.01160 -2.89826 D42 -0.29172 -0.00028 0.00000 0.01071 0.01073 -0.28099 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.061790 0.001800 NO RMS Displacement 0.017902 0.001200 NO Predicted change in Energy=-1.711004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887291 -2.237739 1.395492 2 6 0 -0.569449 -0.947820 1.773811 3 6 0 -0.653467 0.104560 0.883476 4 6 0 0.829542 -0.372484 -0.590797 5 6 0 1.372147 -1.550790 -0.118971 6 6 0 0.630233 -2.713442 -0.044189 7 1 0 -0.767659 -3.043213 2.095361 8 1 0 0.064750 -0.824788 2.635486 9 1 0 2.254890 -1.483380 0.493237 10 1 0 -0.115291 -2.909114 -0.792187 11 1 0 1.067842 -3.590785 0.394253 12 1 0 -1.664021 -2.383116 0.667690 13 1 0 -0.335309 1.084672 1.185393 14 1 0 -1.425115 0.093600 0.136386 15 1 0 0.089091 -0.419349 -1.367697 16 1 0 1.417906 0.525798 -0.582924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381319 0.000000 3 C 2.408983 1.381035 0.000000 4 C 3.220564 2.807055 2.144846 0.000000 5 C 2.805451 2.777768 2.801463 1.380378 0.000000 6 C 2.145193 2.803887 3.232581 2.412175 1.381226 7 H 1.073740 2.129168 3.374934 4.110875 3.421895 8 H 2.107226 1.076954 2.109280 3.346399 3.134231 9 H 3.355059 3.146996 3.336521 2.107328 1.076372 10 H 2.415092 3.261484 3.489944 2.714361 2.123848 11 H 2.579875 3.401348 4.105827 3.374103 2.125460 12 H 1.074309 2.116995 2.693755 3.441553 3.244984 13 H 3.374498 2.128868 1.073777 2.575856 3.400358 14 H 2.703654 2.120821 1.074107 2.414438 3.254828 15 H 3.448924 3.253003 2.427684 1.074262 2.117948 16 H 4.106727 3.416918 2.572617 1.073846 2.128278 6 7 8 9 10 6 C 0.000000 7 H 2.576922 0.000000 8 H 3.326777 2.430237 0.000000 9 H 2.107460 3.759745 3.133638 0.000000 10 H 1.074055 2.963360 4.015691 3.050047 0.000000 11 H 1.073995 2.561771 3.698657 2.420751 1.808900 12 H 2.424766 1.810370 3.047829 4.024652 2.192369 13 H 4.107288 4.249047 2.430813 3.712560 4.462012 14 H 3.483755 3.756252 3.051006 4.019533 3.405023 15 H 2.703214 4.428482 4.023735 3.047280 2.563574 16 H 3.376883 4.968677 3.743432 2.428057 3.767373 11 12 13 14 15 11 H 0.000000 12 H 2.999385 0.000000 13 H 4.945163 3.749539 0.000000 14 H 4.456010 2.544304 1.808402 0.000000 15 H 3.757716 3.327549 2.993403 2.195041 0.000000 16 H 4.245431 4.418608 2.552068 2.964283 1.809674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061951 1.210093 -0.191518 2 6 0 1.389455 0.014475 0.417811 3 6 0 1.083468 -1.198668 -0.166922 4 6 0 -1.061204 -1.211528 -0.191078 5 6 0 -1.388156 -0.014851 0.414323 6 6 0 -1.083079 1.200426 -0.166896 7 1 0 1.269975 2.137456 0.308123 8 1 0 1.558543 0.028805 1.481312 9 1 0 -1.574594 -0.026800 1.474359 10 1 0 -1.113773 1.292875 -1.236524 11 1 0 -1.290910 2.107891 0.368621 12 1 0 1.078191 1.261342 -1.264481 13 1 0 1.288548 -2.111227 0.360502 14 1 0 1.113615 -1.282570 -1.237322 15 1 0 -1.081235 -1.270349 -1.263541 16 1 0 -1.262977 -2.137104 0.314630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389965 3.7505053 2.3798266 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7989847535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000025 0.000044 -0.004599 Ang= -0.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602744226 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258661 0.000377962 0.000349084 2 6 -0.000098613 -0.000423897 -0.000297440 3 6 0.000687022 0.000452485 -0.000601415 4 6 0.000269004 0.000291554 0.000384675 5 6 0.000586526 -0.000602417 -0.001495979 6 6 -0.000241356 -0.000283953 0.001265893 7 1 0.000321294 -0.000259024 -0.000248314 8 1 -0.000661973 0.000278043 -0.000223783 9 1 -0.000461669 0.000173995 0.000470530 10 1 0.000205142 0.000333634 -0.000232714 11 1 -0.000200308 -0.000231265 -0.000234906 12 1 -0.000106253 -0.000439437 0.000258897 13 1 -0.000018175 0.000059688 0.000135529 14 1 -0.000323247 -0.000028942 0.000354696 15 1 -0.000252401 0.000312417 0.000218104 16 1 0.000036344 -0.000010843 -0.000102857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495979 RMS 0.000433108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654680 RMS 0.000210106 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 20 21 22 25 26 28 29 30 31 32 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19618 0.00252 0.00948 0.01669 0.01798 Eigenvalues --- 0.02083 0.02782 0.03833 0.04289 0.04474 Eigenvalues --- 0.04882 0.05337 0.05842 0.06189 0.06403 Eigenvalues --- 0.06499 0.06726 0.07162 0.07487 0.07724 Eigenvalues --- 0.08312 0.09882 0.10349 0.12418 0.15376 Eigenvalues --- 0.17557 0.19692 0.26583 0.30549 0.36095 Eigenvalues --- 0.38016 0.38205 0.38247 0.38560 0.38736 Eigenvalues --- 0.38802 0.38942 0.38973 0.40265 0.41990 Eigenvalues --- 0.47456 0.496891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58167 -0.55137 -0.24067 -0.22051 0.21460 R1 D35 D42 D36 D39 1 0.20250 -0.12052 -0.11598 -0.10971 -0.10538 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06444 0.20250 0.00001 -0.19618 2 R2 -0.57915 -0.55137 0.00033 0.00252 3 R3 0.00416 -0.00189 -0.00040 0.00948 4 R4 0.00346 -0.00213 0.00016 0.01669 5 R5 -0.06472 -0.22051 -0.00002 0.01798 6 R6 0.00000 0.00204 -0.00007 0.02083 7 R7 0.57944 0.58167 0.00019 0.02782 8 R8 -0.00416 0.00132 -0.00022 0.03833 9 R9 -0.00345 0.00257 0.00019 0.04289 10 R10 -0.06455 -0.24067 0.00004 0.04474 11 R11 -0.00345 0.00244 0.00067 0.04882 12 R12 -0.00416 0.00050 0.00011 0.05337 13 R13 0.06490 0.21460 -0.00003 0.05842 14 R14 0.00000 0.00432 -0.00050 0.06189 15 R15 0.00346 -0.00203 0.00030 0.06403 16 R16 0.00416 -0.00199 0.00042 0.06499 17 A1 0.10810 0.09346 0.00029 0.06726 18 A2 -0.04632 -0.02877 0.00022 0.07162 19 A3 -0.02001 -0.03440 -0.00028 0.07487 20 A4 0.04600 -0.01435 0.00002 0.07724 21 A5 0.00942 0.04942 0.00002 0.08312 22 A6 -0.01840 -0.00281 -0.00001 0.09882 23 A7 0.00143 -0.00408 -0.00027 0.10349 24 A8 -0.01067 -0.00901 -0.00029 0.12418 25 A9 0.00929 0.00809 0.00021 0.15376 26 A10 -0.10813 -0.08183 0.00004 0.17557 27 A11 0.04537 0.03401 -0.00014 0.19692 28 A12 0.02011 0.03841 0.00097 0.26583 29 A13 -0.04555 -0.00674 0.00020 0.30549 30 A14 -0.00908 -0.03086 0.00028 0.36095 31 A15 0.01777 -0.01228 0.00004 0.38016 32 A16 -0.10852 -0.09585 0.00000 0.38205 33 A17 -0.00871 -0.01782 0.00001 0.38247 34 A18 -0.04612 -0.01866 -0.00011 0.38560 35 A19 0.02001 0.03794 -0.00008 0.38736 36 A20 0.04592 0.04184 -0.00004 0.38802 37 A21 0.01826 -0.01232 -0.00002 0.38942 38 A22 -0.00138 -0.00041 0.00001 0.38973 39 A23 0.01079 -0.00095 -0.00081 0.40265 40 A24 -0.00938 -0.00194 0.00005 0.41990 41 A25 0.10799 0.09561 -0.00007 0.47456 42 A26 0.00887 0.03787 0.00054 0.49689 43 A27 0.04615 0.00826 0.000001000.00000 44 A28 -0.02012 -0.03385 0.000001000.00000 45 A29 -0.04555 -0.03997 0.000001000.00000 46 A30 -0.01788 0.00200 0.000001000.00000 47 D1 0.05487 0.03620 0.000001000.00000 48 D2 0.05285 0.04945 0.000001000.00000 49 D3 0.16635 0.07053 0.000001000.00000 50 D4 0.16432 0.08378 0.000001000.00000 51 D5 -0.01349 -0.06621 0.000001000.00000 52 D6 -0.01551 -0.05296 0.000001000.00000 53 D7 -0.00100 -0.00401 0.000001000.00000 54 D8 0.00036 0.00535 0.000001000.00000 55 D9 0.01144 -0.00630 0.000001000.00000 56 D10 -0.01225 -0.00352 0.000001000.00000 57 D11 -0.01090 0.00584 0.000001000.00000 58 D12 0.00018 -0.00581 0.000001000.00000 59 D13 -0.00124 -0.01024 0.000001000.00000 60 D14 0.00011 -0.00088 0.000001000.00000 61 D15 0.01119 -0.01253 0.000001000.00000 62 D16 0.05499 0.05272 0.000001000.00000 63 D17 0.16646 0.10264 0.000001000.00000 64 D18 -0.01376 -0.02026 0.000001000.00000 65 D19 0.05292 0.03593 0.000001000.00000 66 D20 0.16439 0.08585 0.000001000.00000 67 D21 -0.01583 -0.03705 0.000001000.00000 68 D22 0.00134 0.00034 0.000001000.00000 69 D23 0.00125 0.01846 0.000001000.00000 70 D24 0.01222 -0.00055 0.000001000.00000 71 D25 -0.01114 0.00227 0.000001000.00000 72 D26 -0.01122 0.02039 0.000001000.00000 73 D27 -0.00025 0.00137 0.000001000.00000 74 D28 0.00000 -0.01797 0.000001000.00000 75 D29 -0.00009 0.00015 0.000001000.00000 76 D30 0.01088 -0.01886 0.000001000.00000 77 D31 -0.05420 -0.04976 0.000001000.00000 78 D32 -0.05248 -0.03896 0.000001000.00000 79 D33 0.01409 0.01596 0.000001000.00000 80 D34 0.01581 0.02676 0.000001000.00000 81 D35 -0.16604 -0.12052 0.000001000.00000 82 D36 -0.16432 -0.10971 0.000001000.00000 83 D37 -0.05548 -0.04741 0.000001000.00000 84 D38 0.01364 0.04433 0.000001000.00000 85 D39 -0.16647 -0.10538 0.000001000.00000 86 D40 -0.05326 -0.05802 0.000001000.00000 87 D41 0.01586 0.03372 0.000001000.00000 88 D42 -0.16425 -0.11598 0.000001000.00000 RFO step: Lambda0=1.919339826D-10 Lambda=-9.24431127D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01650036 RMS(Int)= 0.00011904 Iteration 2 RMS(Cart)= 0.00015197 RMS(Int)= 0.00003478 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 0.00006 0.00000 0.00052 0.00052 2.61084 R2 4.05383 -0.00022 0.00000 -0.00778 -0.00779 4.04603 R3 2.02907 0.00007 0.00000 0.00027 0.00027 2.02934 R4 2.03015 -0.00004 0.00000 -0.00010 -0.00010 2.03005 R5 2.60978 0.00029 0.00000 0.00078 0.00077 2.61055 R6 2.03515 -0.00054 0.00000 -0.00041 -0.00041 2.03474 R7 4.05317 -0.00001 0.00000 -0.00717 -0.00716 4.04601 R8 2.02915 0.00009 0.00000 0.00016 0.00016 2.02931 R9 2.02977 -0.00001 0.00000 0.00030 0.00030 2.03007 R10 2.60854 0.00044 0.00000 0.00159 0.00160 2.61014 R11 2.03006 0.00000 0.00000 -0.00012 -0.00012 2.02994 R12 2.02927 0.00001 0.00000 0.00010 0.00010 2.02938 R13 2.61014 0.00025 0.00000 0.00022 0.00021 2.61035 R14 2.03405 -0.00010 0.00000 -0.00003 -0.00003 2.03402 R15 2.02967 -0.00004 0.00000 0.00024 0.00024 2.02991 R16 2.02956 0.00001 0.00000 -0.00015 -0.00015 2.02941 A1 1.80094 -0.00005 0.00000 0.00281 0.00266 1.80360 A2 2.09020 0.00028 0.00000 -0.00154 -0.00152 2.08868 A3 2.06949 0.00003 0.00000 0.00504 0.00505 2.07454 A4 1.76427 -0.00025 0.00000 -0.00122 -0.00115 1.76312 A5 1.59759 0.00004 0.00000 -0.00311 -0.00308 1.59451 A6 2.00492 -0.00019 0.00000 -0.00278 -0.00279 2.00212 A7 2.11886 0.00065 0.00000 0.00411 0.00404 2.12290 A8 2.05028 -0.00006 0.00000 -0.00091 -0.00088 2.04940 A9 2.05397 -0.00056 0.00000 -0.00314 -0.00312 2.05085 A10 1.80450 -0.00017 0.00000 0.00013 0.00004 1.80453 A11 2.09008 -0.00007 0.00000 -0.00038 -0.00036 2.08971 A12 2.07640 -0.00011 0.00000 -0.00229 -0.00230 2.07410 A13 1.76340 0.00021 0.00000 -0.00085 -0.00080 1.76259 A14 1.58717 0.00026 0.00000 0.00681 0.00683 1.59400 A15 2.00176 0.00003 0.00000 -0.00026 -0.00028 2.00148 A16 1.79948 -0.00001 0.00000 0.00195 0.00187 1.80136 A17 1.60102 -0.00032 0.00000 -0.00374 -0.00374 1.59728 A18 1.75966 0.00013 0.00000 0.00250 0.00256 1.76222 A19 2.07247 0.00017 0.00000 0.00117 0.00119 2.07366 A20 2.08999 -0.00001 0.00000 -0.00092 -0.00092 2.08907 A21 2.00363 -0.00007 0.00000 -0.00071 -0.00071 2.00292 A22 2.12456 0.00049 0.00000 -0.00311 -0.00316 2.12140 A23 2.05254 -0.00034 0.00000 0.00066 0.00068 2.05322 A24 2.05154 -0.00025 0.00000 0.00118 0.00119 2.05273 A25 1.80252 -0.00001 0.00000 -0.00013 -0.00027 1.80224 A26 1.58755 0.00013 0.00000 0.00706 0.00712 1.59467 A27 1.76748 0.00005 0.00000 -0.00474 -0.00468 1.76280 A28 2.08115 -0.00021 0.00000 -0.00588 -0.00587 2.07528 A29 2.08388 0.00012 0.00000 0.00461 0.00464 2.08852 A30 2.00238 0.00000 0.00000 0.00000 0.00000 2.00238 D1 1.14996 -0.00010 0.00000 -0.01907 -0.01911 1.13085 D2 -1.61768 -0.00006 0.00000 -0.01855 -0.01856 -1.63624 D3 3.09057 -0.00032 0.00000 -0.01935 -0.01939 3.07118 D4 0.32293 -0.00027 0.00000 -0.01882 -0.01884 0.30409 D5 -0.58045 -0.00013 0.00000 -0.01868 -0.01868 -0.59913 D6 2.93510 -0.00009 0.00000 -0.01816 -0.01813 2.91697 D7 -0.02912 0.00010 0.00000 0.03056 0.03055 0.00143 D8 -2.13037 0.00027 0.00000 0.03468 0.03468 -2.09570 D9 2.13760 0.00024 0.00000 0.03360 0.03360 2.17120 D10 -2.20084 -0.00009 0.00000 0.03165 0.03165 -2.16919 D11 1.98109 0.00009 0.00000 0.03578 0.03578 2.01687 D12 -0.03412 0.00006 0.00000 0.03469 0.03470 0.00058 D13 2.06260 0.00013 0.00000 0.03537 0.03537 2.09797 D14 -0.03865 0.00031 0.00000 0.03950 0.03949 0.00084 D15 -2.05386 0.00028 0.00000 0.03842 0.03841 -2.01545 D16 -1.12567 0.00009 0.00000 -0.00472 -0.00468 -1.13035 D17 -3.06764 -0.00002 0.00000 -0.00356 -0.00353 -3.07117 D18 0.59673 0.00027 0.00000 0.00270 0.00270 0.59943 D19 1.64121 0.00016 0.00000 -0.00478 -0.00477 1.63644 D20 -0.30076 0.00004 0.00000 -0.00362 -0.00362 -0.30438 D21 -2.91958 0.00033 0.00000 0.00264 0.00261 -2.91696 D22 -0.02272 0.00003 0.00000 0.01957 0.01956 -0.00316 D23 2.07284 0.00012 0.00000 0.02005 0.02004 2.09288 D24 -2.19171 -0.00001 0.00000 0.01879 0.01878 -2.17293 D25 2.14991 -0.00002 0.00000 0.01884 0.01884 2.16875 D26 -2.03771 0.00007 0.00000 0.01932 0.01932 -2.01839 D27 -0.01908 -0.00006 0.00000 0.01806 0.01805 -0.00103 D28 -2.11924 0.00009 0.00000 0.02000 0.02000 -2.09924 D29 -0.02368 0.00018 0.00000 0.02048 0.02048 -0.00320 D30 1.99495 0.00005 0.00000 0.01922 0.01921 2.01417 D31 1.14706 -0.00030 0.00000 -0.00906 -0.00911 1.13795 D32 -1.63704 0.00007 0.00000 -0.00531 -0.00534 -1.64238 D33 -0.58751 0.00002 0.00000 -0.00616 -0.00618 -0.59369 D34 2.91157 0.00039 0.00000 -0.00241 -0.00240 2.90917 D35 3.08082 -0.00016 0.00000 -0.00502 -0.00505 3.07576 D36 0.29671 0.00021 0.00000 -0.00127 -0.00128 0.29544 D37 -1.12258 0.00024 0.00000 -0.01487 -0.01484 -1.13743 D38 0.60063 0.00032 0.00000 -0.00844 -0.00845 0.59218 D39 -3.06529 0.00013 0.00000 -0.01107 -0.01103 -3.07633 D40 1.66172 -0.00015 0.00000 -0.01872 -0.01872 1.64299 D41 -2.89826 -0.00007 0.00000 -0.01229 -0.01233 -2.91059 D42 -0.28099 -0.00026 0.00000 -0.01492 -0.01491 -0.29590 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.056939 0.001800 NO RMS Displacement 0.016496 0.001200 NO Predicted change in Energy=-4.710509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878052 -2.240808 1.404691 2 6 0 -0.571135 -0.944421 1.770737 3 6 0 -0.658026 0.101836 0.872861 4 6 0 0.838249 -0.369561 -0.584217 5 6 0 1.372390 -1.554250 -0.116251 6 6 0 0.619645 -2.710656 -0.051441 7 1 0 -0.737528 -3.039430 2.108734 8 1 0 0.059296 -0.808665 2.632998 9 1 0 2.251367 -1.495824 0.502235 10 1 0 -0.128482 -2.885944 -0.802074 11 1 0 1.046728 -3.599715 0.373379 12 1 0 -1.662033 -2.405756 0.689014 13 1 0 -0.350322 1.086503 1.171076 14 1 0 -1.428863 0.080107 0.124940 15 1 0 0.104341 -0.406388 -1.367749 16 1 0 1.431223 0.525581 -0.565114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381595 0.000000 3 C 2.412309 1.381443 0.000000 4 C 3.225370 2.804039 2.141059 0.000000 5 C 2.801626 2.776670 2.800634 1.381227 0.000000 6 C 2.141069 2.803190 3.224421 2.410884 1.381339 7 H 1.073881 2.128612 3.376574 4.106490 3.407061 8 H 2.106749 1.076739 2.107521 3.339169 3.136635 9 H 3.341062 3.143193 3.339828 2.108494 1.076355 10 H 2.418236 3.253430 3.465927 2.704480 2.120466 11 H 2.571966 3.408911 4.105746 3.375552 2.128313 12 H 1.074257 2.120302 2.707369 3.466788 3.252881 13 H 3.376992 2.129086 1.073864 2.571746 3.405660 14 H 2.706991 2.119906 1.074266 2.417623 3.252124 15 H 3.466499 3.255125 2.420708 1.074197 2.119383 16 H 4.106798 3.409772 2.571438 1.073901 2.128530 6 7 8 9 10 6 C 0.000000 7 H 2.572230 0.000000 8 H 3.337330 2.426127 0.000000 9 H 2.108291 3.727875 3.133291 0.000000 10 H 1.074183 2.977801 4.018714 3.049153 0.000000 11 H 1.073917 2.551263 3.724360 2.427780 1.808944 12 H 2.418118 1.808827 3.048400 4.022135 2.192191 13 H 4.105338 4.248818 2.428305 3.726198 4.441043 14 H 3.466389 3.760969 3.048751 4.021194 3.368650 15 H 2.703304 4.441574 4.021172 3.048513 2.553897 16 H 3.375759 4.956032 3.726971 2.428570 3.758634 11 12 13 14 15 11 H 0.000000 12 H 2.977003 0.000000 13 H 4.954665 3.761495 0.000000 14 H 4.441999 2.559699 1.808448 0.000000 15 H 3.757254 3.368653 2.980112 2.194427 0.000000 16 H 4.248138 4.442275 2.550076 2.975687 1.809255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073925 1.203131 -0.179099 2 6 0 1.389789 -0.003859 0.414373 3 6 0 1.066450 -1.209166 -0.178140 4 6 0 -1.074598 -1.202458 -0.179591 5 6 0 -1.386870 0.003680 0.416650 6 6 0 -1.067137 1.208414 -0.178737 7 1 0 1.281542 2.120656 0.338841 8 1 0 1.565190 -0.003220 1.476729 9 1 0 -1.568093 0.004108 1.477639 10 1 0 -1.092786 1.281042 -1.250155 11 1 0 -1.269713 2.127340 0.338792 12 1 0 1.099401 1.276536 -1.250543 13 1 0 1.267924 -2.128140 0.339623 14 1 0 1.091867 -1.283152 -1.249554 15 1 0 -1.102536 -1.272837 -1.251116 16 1 0 -1.282141 -2.120779 0.337009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363943 3.7586307 2.3817260 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8504845074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000011 -0.000309 0.005418 Ang= -0.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602792557 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086495 0.000176430 0.000014727 2 6 -0.000039570 -0.000139195 0.000095571 3 6 -0.000040433 0.000004777 -0.000145432 4 6 0.000218579 0.000146130 0.000682562 5 6 0.000199300 -0.000512170 -0.001580478 6 6 0.000234907 0.000027414 0.000730903 7 1 -0.000044127 0.000012029 0.000046183 8 1 -0.000217533 0.000071909 -0.000207963 9 1 -0.000354057 0.000110542 0.000276449 10 1 0.000078115 0.000037607 -0.000060229 11 1 0.000011878 -0.000038309 -0.000075742 12 1 -0.000037155 -0.000000250 0.000073872 13 1 -0.000013678 -0.000015319 0.000148177 14 1 -0.000048907 0.000027954 0.000053602 15 1 -0.000071538 0.000112715 0.000062197 16 1 0.000037721 -0.000022264 -0.000114400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580478 RMS 0.000303495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343663 RMS 0.000117665 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 24 25 26 28 29 30 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19601 0.00256 0.00885 0.01638 0.01697 Eigenvalues --- 0.02057 0.02736 0.03617 0.04291 0.04369 Eigenvalues --- 0.05044 0.05313 0.05845 0.06230 0.06451 Eigenvalues --- 0.06515 0.06803 0.07186 0.07491 0.07692 Eigenvalues --- 0.08307 0.09863 0.10347 0.12424 0.15276 Eigenvalues --- 0.17190 0.19083 0.25525 0.30531 0.36098 Eigenvalues --- 0.38016 0.38206 0.38246 0.38561 0.38737 Eigenvalues --- 0.38803 0.38941 0.38973 0.39975 0.41981 Eigenvalues --- 0.47461 0.494751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58459 -0.54923 -0.24032 -0.22125 0.21405 R1 D35 D42 D36 D39 1 0.20245 -0.12011 -0.11465 -0.10948 -0.10418 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06470 0.20245 -0.00007 -0.19601 2 R2 -0.57934 -0.54923 0.00000 0.00256 3 R3 0.00416 -0.00197 0.00001 0.00885 4 R4 0.00346 -0.00210 -0.00008 0.01638 5 R5 -0.06474 -0.22125 -0.00016 0.01697 6 R6 0.00000 0.00174 0.00007 0.02057 7 R7 0.57935 0.58459 0.00006 0.02736 8 R8 -0.00416 0.00127 -0.00015 0.03617 9 R9 -0.00346 0.00253 0.00006 0.04291 10 R10 -0.06452 -0.24032 0.00009 0.04369 11 R11 -0.00346 0.00242 -0.00002 0.05044 12 R12 -0.00416 0.00049 0.00005 0.05313 13 R13 0.06457 0.21405 0.00001 0.05845 14 R14 0.00000 0.00432 0.00002 0.06230 15 R15 0.00346 -0.00203 -0.00005 0.06451 16 R16 0.00416 -0.00203 0.00015 0.06515 17 A1 0.10823 0.09251 -0.00008 0.06803 18 A2 -0.04602 -0.02729 0.00001 0.07186 19 A3 -0.02019 -0.03517 -0.00009 0.07491 20 A4 0.04606 -0.01486 0.00005 0.07692 21 A5 0.00889 0.04918 0.00004 0.08307 22 A6 -0.01817 -0.00263 0.00009 0.09863 23 A7 -0.00001 -0.00514 -0.00005 0.10347 24 A8 -0.00988 -0.00819 -0.00004 0.12424 25 A9 0.00989 0.00762 -0.00013 0.15276 26 A10 -0.10829 -0.08401 0.00026 0.17190 27 A11 0.04606 0.03503 0.00030 0.19083 28 A12 0.02020 0.03878 0.00077 0.25525 29 A13 -0.04592 -0.00745 0.00007 0.30531 30 A14 -0.00890 -0.03047 0.00011 0.36098 31 A15 0.01813 -0.01165 0.00000 0.38016 32 A16 -0.10809 -0.09536 0.00000 0.38206 33 A17 -0.00913 -0.01930 -0.00002 0.38246 34 A18 -0.04597 -0.01790 -0.00004 0.38561 35 A19 0.02041 0.03889 0.00003 0.38737 36 A20 0.04563 0.04086 -0.00001 0.38803 37 A21 0.01824 -0.01201 0.00001 0.38941 38 A22 0.00002 0.00205 0.00001 0.38973 39 A23 0.01010 -0.00220 -0.00048 0.39975 40 A24 -0.01011 -0.00305 -0.00003 0.41981 41 A25 0.10808 0.09492 -0.00018 0.47461 42 A26 0.00908 0.03786 -0.00017 0.49475 43 A27 0.04594 0.00694 0.000001000.00000 44 A28 -0.02027 -0.03381 0.000001000.00000 45 A29 -0.04566 -0.03923 0.000001000.00000 46 A30 -0.01812 0.00193 0.000001000.00000 47 D1 0.05468 0.03871 0.000001000.00000 48 D2 0.05266 0.05421 0.000001000.00000 49 D3 0.16623 0.07226 0.000001000.00000 50 D4 0.16422 0.08776 0.000001000.00000 51 D5 -0.01378 -0.06333 0.000001000.00000 52 D6 -0.01580 -0.04783 0.000001000.00000 53 D7 -0.00011 -0.00356 0.000001000.00000 54 D8 0.00060 0.00516 0.000001000.00000 55 D9 0.01165 -0.00624 0.000001000.00000 56 D10 -0.01183 -0.00406 0.000001000.00000 57 D11 -0.01112 0.00466 0.000001000.00000 58 D12 -0.00008 -0.00674 0.000001000.00000 59 D13 -0.00071 -0.01075 0.000001000.00000 60 D14 0.00000 -0.00203 0.000001000.00000 61 D15 0.01105 -0.01343 0.000001000.00000 62 D16 0.05465 0.04938 0.000001000.00000 63 D17 0.16627 0.10119 0.000001000.00000 64 D18 -0.01378 -0.02410 0.000001000.00000 65 D19 0.05263 0.03064 0.000001000.00000 66 D20 0.16424 0.08244 0.000001000.00000 67 D21 -0.01581 -0.04284 0.000001000.00000 68 D22 0.00000 0.00101 0.000001000.00000 69 D23 0.00060 0.02006 0.000001000.00000 70 D24 0.01162 0.00116 0.000001000.00000 71 D25 -0.01177 0.00300 0.000001000.00000 72 D26 -0.01117 0.02204 0.000001000.00000 73 D27 -0.00015 0.00314 0.000001000.00000 74 D28 -0.00061 -0.01671 0.000001000.00000 75 D29 -0.00001 0.00233 0.000001000.00000 76 D30 0.01101 -0.01657 0.000001000.00000 77 D31 -0.05486 -0.05022 0.000001000.00000 78 D32 -0.05288 -0.03959 0.000001000.00000 79 D33 0.01366 0.01674 0.000001000.00000 80 D34 0.01564 0.02737 0.000001000.00000 81 D35 -0.16635 -0.12011 0.000001000.00000 82 D36 -0.16437 -0.10948 0.000001000.00000 83 D37 -0.05498 -0.04750 0.000001000.00000 84 D38 0.01368 0.04309 0.000001000.00000 85 D39 -0.16637 -0.10418 0.000001000.00000 86 D40 -0.05297 -0.05796 0.000001000.00000 87 D41 0.01570 0.03263 0.000001000.00000 88 D42 -0.16435 -0.11465 0.000001000.00000 RFO step: Lambda0=2.273282917D-08 Lambda=-8.15850861D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092778 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61084 -0.00015 0.00000 -0.00025 -0.00025 2.61059 R2 4.04603 0.00020 0.00000 -0.00422 -0.00422 4.04181 R3 2.02934 0.00002 0.00000 0.00009 0.00009 2.02943 R4 2.03005 -0.00002 0.00000 0.00001 0.00001 2.03006 R5 2.61055 -0.00006 0.00000 0.00012 0.00012 2.61067 R6 2.03474 -0.00028 0.00000 -0.00047 -0.00047 2.03427 R7 4.04601 0.00014 0.00000 -0.00375 -0.00375 4.04226 R8 2.02931 0.00002 0.00000 0.00010 0.00010 2.02941 R9 2.03007 0.00000 0.00000 0.00000 0.00000 2.03006 R10 2.61014 0.00002 0.00000 0.00045 0.00045 2.61059 R11 2.02994 0.00000 0.00000 0.00008 0.00008 2.03002 R12 2.02938 0.00000 0.00000 0.00004 0.00004 2.02942 R13 2.61035 -0.00014 0.00000 0.00031 0.00031 2.61066 R14 2.03402 -0.00012 0.00000 0.00007 0.00007 2.03409 R15 2.02991 -0.00002 0.00000 0.00010 0.00010 2.03001 R16 2.02941 0.00001 0.00000 0.00004 0.00004 2.02945 A1 1.80360 0.00004 0.00000 0.00022 0.00022 1.80382 A2 2.08868 -0.00004 0.00000 -0.00019 -0.00019 2.08849 A3 2.07454 0.00000 0.00000 0.00004 0.00004 2.07458 A4 1.76312 0.00005 0.00000 0.00021 0.00021 1.76333 A5 1.59451 0.00001 0.00000 0.00114 0.00114 1.59565 A6 2.00212 -0.00001 0.00000 -0.00064 -0.00064 2.00148 A7 2.12290 0.00027 0.00000 0.00054 0.00054 2.12344 A8 2.04940 -0.00005 0.00000 0.00004 0.00004 2.04945 A9 2.05085 -0.00022 0.00000 -0.00069 -0.00069 2.05016 A10 1.80453 -0.00006 0.00000 -0.00009 -0.00009 1.80444 A11 2.08971 -0.00013 0.00000 -0.00095 -0.00095 2.08877 A12 2.07410 0.00007 0.00000 -0.00002 -0.00002 2.07408 A13 1.76259 0.00016 0.00000 0.00086 0.00086 1.76346 A14 1.59400 0.00001 0.00000 0.00133 0.00133 1.59533 A15 2.00148 0.00002 0.00000 -0.00003 -0.00003 2.00145 A16 1.80136 0.00009 0.00000 0.00195 0.00195 1.80331 A17 1.59728 -0.00018 0.00000 -0.00105 -0.00105 1.59623 A18 1.76222 0.00010 0.00000 0.00155 0.00155 1.76377 A19 2.07366 0.00003 0.00000 -0.00033 -0.00033 2.07333 A20 2.08907 -0.00001 0.00000 -0.00031 -0.00031 2.08875 A21 2.00292 -0.00003 0.00000 -0.00069 -0.00069 2.00223 A22 2.12140 0.00034 0.00000 0.00033 0.00032 2.12172 A23 2.05322 -0.00025 0.00000 -0.00123 -0.00123 2.05198 A24 2.05273 -0.00019 0.00000 -0.00053 -0.00053 2.05220 A25 1.80224 -0.00001 0.00000 0.00187 0.00187 1.80411 A26 1.59467 -0.00003 0.00000 0.00063 0.00063 1.59530 A27 1.76280 0.00013 0.00000 0.00115 0.00115 1.76395 A28 2.07528 -0.00008 0.00000 -0.00122 -0.00123 2.07405 A29 2.08852 0.00003 0.00000 0.00010 0.00009 2.08861 A30 2.00238 0.00000 0.00000 -0.00080 -0.00080 2.00158 D1 1.13085 -0.00006 0.00000 -0.00026 -0.00026 1.13059 D2 -1.63624 -0.00002 0.00000 0.00022 0.00022 -1.63602 D3 3.07118 0.00001 0.00000 0.00006 0.00006 3.07124 D4 0.30409 0.00005 0.00000 0.00054 0.00054 0.30463 D5 -0.59913 -0.00009 0.00000 -0.00176 -0.00176 -0.60089 D6 2.91697 -0.00005 0.00000 -0.00128 -0.00128 2.91568 D7 0.00143 -0.00007 0.00000 -0.00076 -0.00076 0.00067 D8 -2.09570 0.00002 0.00000 0.00003 0.00003 -2.09567 D9 2.17120 0.00001 0.00000 0.00057 0.00057 2.17177 D10 -2.16919 -0.00006 0.00000 -0.00073 -0.00073 -2.16992 D11 2.01687 0.00003 0.00000 0.00006 0.00006 2.01693 D12 0.00058 0.00002 0.00000 0.00060 0.00060 0.00118 D13 2.09797 -0.00006 0.00000 -0.00035 -0.00035 2.09761 D14 0.00084 0.00003 0.00000 0.00044 0.00044 0.00127 D15 -2.01545 0.00002 0.00000 0.00098 0.00098 -2.01447 D16 -1.13035 0.00008 0.00000 0.00031 0.00031 -1.13004 D17 -3.07117 0.00000 0.00000 -0.00025 -0.00025 -3.07141 D18 0.59943 0.00008 0.00000 0.00183 0.00183 0.60126 D19 1.63644 0.00008 0.00000 -0.00002 -0.00002 1.63642 D20 -0.30438 0.00000 0.00000 -0.00057 -0.00057 -0.30495 D21 -2.91696 0.00008 0.00000 0.00150 0.00150 -2.91546 D22 -0.00316 0.00011 0.00000 0.00089 0.00089 -0.00227 D23 2.09288 0.00010 0.00000 0.00057 0.00057 2.09345 D24 -2.17293 0.00004 0.00000 -0.00019 -0.00019 -2.17312 D25 2.16875 0.00000 0.00000 0.00017 0.00017 2.16892 D26 -2.01839 0.00000 0.00000 -0.00015 -0.00015 -2.01854 D27 -0.00103 -0.00006 0.00000 -0.00091 -0.00091 -0.00193 D28 -2.09924 0.00005 0.00000 0.00054 0.00054 -2.09870 D29 -0.00320 0.00004 0.00000 0.00022 0.00022 -0.00298 D30 2.01417 -0.00002 0.00000 -0.00054 -0.00054 2.01363 D31 1.13795 -0.00030 0.00000 -0.00432 -0.00433 1.13362 D32 -1.64238 0.00004 0.00000 0.00025 0.00025 -1.64213 D33 -0.59369 -0.00014 0.00000 -0.00413 -0.00413 -0.59782 D34 2.90917 0.00019 0.00000 0.00044 0.00044 2.90961 D35 3.07576 -0.00012 0.00000 -0.00117 -0.00117 3.07459 D36 0.29544 0.00022 0.00000 0.00340 0.00340 0.29884 D37 -1.13743 0.00033 0.00000 0.00426 0.00426 -1.13317 D38 0.59218 0.00026 0.00000 0.00572 0.00572 0.59789 D39 -3.07633 0.00016 0.00000 0.00147 0.00147 -3.07486 D40 1.64299 -0.00002 0.00000 -0.00045 -0.00045 1.64254 D41 -2.91059 -0.00009 0.00000 0.00101 0.00101 -2.90958 D42 -0.29590 -0.00019 0.00000 -0.00324 -0.00324 -0.29915 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.002818 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-4.069403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877556 -2.241066 1.403997 2 6 0 -0.571289 -0.944590 1.769774 3 6 0 -0.657701 0.101864 0.871981 4 6 0 0.837913 -0.369099 -0.582998 5 6 0 1.372663 -1.554768 -0.117512 6 6 0 0.619136 -2.710701 -0.049950 7 1 0 -0.737227 -3.039307 2.108582 8 1 0 0.058772 -0.808355 2.631920 9 1 0 2.251674 -1.495976 0.500960 10 1 0 -0.128267 -2.886576 -0.801240 11 1 0 1.046667 -3.599930 0.374121 12 1 0 -1.662133 -2.406618 0.689106 13 1 0 -0.350322 1.086264 1.171605 14 1 0 -1.429064 0.080964 0.124582 15 1 0 0.103661 -0.404935 -1.366315 16 1 0 1.431870 0.525438 -0.564796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381464 0.000000 3 C 2.412613 1.381508 0.000000 4 C 3.224167 2.802245 2.139073 0.000000 5 C 2.801693 2.777249 2.801055 1.381466 0.000000 6 C 2.138834 2.801367 3.223476 2.411453 1.381502 7 H 1.073927 2.128418 3.376753 4.105567 3.407490 8 H 2.106458 1.076491 2.106945 3.337020 3.137326 9 H 3.341066 3.143730 3.339943 2.107970 1.076394 10 H 2.416855 3.252335 3.465652 2.705332 2.119902 11 H 2.570951 3.408292 4.105607 3.376081 2.128535 12 H 1.074261 2.120213 2.708285 3.466982 3.253654 13 H 3.376849 2.128615 1.073918 2.570723 3.406692 14 H 2.707931 2.119952 1.074264 2.417108 3.253292 15 H 3.465371 3.252974 2.417951 1.074242 2.119432 16 H 4.106476 3.409376 2.571002 1.073924 2.128574 6 7 8 9 10 6 C 0.000000 7 H 2.570402 0.000000 8 H 3.335469 2.425828 0.000000 9 H 2.108137 3.728251 3.134108 0.000000 10 H 1.074234 2.976780 4.017533 3.048543 0.000000 11 H 1.073939 2.550476 3.723772 2.427912 1.808540 12 H 2.417201 1.808496 3.048029 4.022754 2.191857 13 H 4.104752 4.248289 2.426821 3.726676 4.441270 14 H 3.466840 3.761779 3.048161 4.021969 3.369794 15 H 2.704642 4.440936 4.018786 3.048122 2.555708 16 H 3.376122 4.955738 3.726042 2.427762 3.759225 11 12 13 14 15 11 H 0.000000 12 H 2.976710 0.000000 13 H 4.954590 3.762163 0.000000 14 H 4.443027 2.561459 1.808472 0.000000 15 H 3.758506 3.368904 2.978391 2.192742 0.000000 16 H 4.248365 4.443205 2.550652 2.976196 1.808913 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072217 1.204064 -0.178685 2 6 0 1.389105 -0.002731 0.414332 3 6 0 1.066840 -1.208543 -0.177891 4 6 0 -1.072227 -1.203551 -0.179345 5 6 0 -1.388139 0.002693 0.415318 6 6 0 -1.066613 1.207896 -0.178530 7 1 0 1.279393 2.121544 0.339609 8 1 0 1.564273 -0.002373 1.476476 9 1 0 -1.569831 0.002632 1.476267 10 1 0 -1.092883 1.280836 -1.249963 11 1 0 -1.271078 2.126623 0.338654 12 1 0 1.098972 1.278274 -1.250045 13 1 0 1.269967 -2.126734 0.340725 14 1 0 1.093745 -1.283179 -1.249222 15 1 0 -1.098981 -1.274864 -1.250883 16 1 0 -1.280677 -2.121730 0.337188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360670 3.7618960 2.3823813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8786731495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000206 -0.000404 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602798263 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005967 -0.000010506 0.000011363 2 6 -0.000081368 0.000058777 0.000098749 3 6 -0.000095639 -0.000007996 0.000031120 4 6 0.000205757 -0.000055252 0.000283719 5 6 0.000168472 -0.000234784 -0.000983794 6 6 0.000230263 -0.000015546 0.000242669 7 1 -0.000022697 0.000040009 0.000050919 8 1 -0.000087686 0.000045937 -0.000053898 9 1 -0.000277921 0.000049430 0.000209862 10 1 -0.000000885 0.000016211 0.000003257 11 1 0.000035492 0.000007125 -0.000012209 12 1 -0.000022799 0.000027733 0.000027144 13 1 -0.000007954 -0.000017456 0.000075994 14 1 -0.000018513 0.000015929 0.000015081 15 1 -0.000039151 0.000093876 0.000039513 16 1 0.000020595 -0.000013488 -0.000039489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983794 RMS 0.000175927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234788 RMS 0.000076199 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 24 25 26 28 29 30 31 32 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19599 0.00294 0.00935 0.01564 0.01786 Eigenvalues --- 0.02478 0.02739 0.03426 0.04196 0.04466 Eigenvalues --- 0.05059 0.05302 0.05859 0.06210 0.06456 Eigenvalues --- 0.06491 0.06823 0.07194 0.07526 0.07678 Eigenvalues --- 0.08304 0.09811 0.10368 0.12428 0.15069 Eigenvalues --- 0.16442 0.18579 0.24152 0.30525 0.36089 Eigenvalues --- 0.38016 0.38206 0.38245 0.38561 0.38737 Eigenvalues --- 0.38803 0.38940 0.38973 0.39609 0.41976 Eigenvalues --- 0.47427 0.494161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58335 -0.55093 -0.24010 -0.22142 0.21395 R1 D35 D42 D36 D39 1 0.20266 -0.12009 -0.11453 -0.10756 -0.10218 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06464 0.20266 0.00002 -0.19599 2 R2 -0.57939 -0.55093 0.00003 0.00294 3 R3 0.00416 -0.00194 -0.00007 0.00935 4 R4 0.00346 -0.00204 0.00009 0.01564 5 R5 -0.06468 -0.22142 -0.00012 0.01786 6 R6 0.00000 0.00147 0.00006 0.02478 7 R7 0.57943 0.58335 0.00003 0.02739 8 R8 -0.00416 0.00131 0.00011 0.03426 9 R9 -0.00346 0.00251 0.00008 0.04196 10 R10 -0.06455 -0.24010 -0.00005 0.04466 11 R11 -0.00346 0.00244 0.00001 0.05059 12 R12 -0.00416 0.00049 0.00001 0.05302 13 R13 0.06460 0.21395 -0.00001 0.05859 14 R14 0.00000 0.00425 0.00005 0.06210 15 R15 0.00346 -0.00201 0.00006 0.06456 16 R16 0.00416 -0.00204 -0.00001 0.06491 17 A1 0.10818 0.09258 0.00000 0.06823 18 A2 -0.04604 -0.02743 -0.00003 0.07194 19 A3 -0.02037 -0.03550 -0.00002 0.07526 20 A4 0.04610 -0.01511 0.00005 0.07678 21 A5 0.00890 0.05072 0.00001 0.08304 22 A6 -0.01825 -0.00305 0.00008 0.09811 23 A7 0.00001 -0.00427 0.00001 0.10368 24 A8 -0.00989 -0.00816 0.00006 0.12428 25 A9 0.00988 0.00660 -0.00020 0.15069 26 A10 -0.10826 -0.08411 0.00035 0.16442 27 A11 0.04610 0.03437 0.00023 0.18579 28 A12 0.02039 0.03960 0.00038 0.24152 29 A13 -0.04603 -0.00695 -0.00002 0.30525 30 A14 -0.00890 -0.03062 0.00001 0.36089 31 A15 0.01826 -0.01164 -0.00001 0.38016 32 A16 -0.10815 -0.09450 0.00000 0.38206 33 A17 -0.00907 -0.01953 -0.00001 0.38245 34 A18 -0.04603 -0.01756 -0.00001 0.38561 35 A19 0.02045 0.03841 0.00000 0.38737 36 A20 0.04599 0.04114 0.00000 0.38803 37 A21 0.01832 -0.01197 0.00002 0.38940 38 A22 0.00000 0.00218 0.00000 0.38973 39 A23 0.01001 -0.00256 -0.00020 0.39609 40 A24 -0.01000 -0.00345 -0.00008 0.41976 41 A25 0.10813 0.09551 -0.00014 0.47427 42 A26 0.00906 0.03770 -0.00009 0.49416 43 A27 0.04599 0.00606 0.000001000.00000 44 A28 -0.02045 -0.03410 0.000001000.00000 45 A29 -0.04603 -0.03873 0.000001000.00000 46 A30 -0.01828 0.00134 0.000001000.00000 47 D1 0.05468 0.03812 0.000001000.00000 48 D2 0.05266 0.05419 0.000001000.00000 49 D3 0.16623 0.07133 0.000001000.00000 50 D4 0.16420 0.08740 0.000001000.00000 51 D5 -0.01375 -0.06571 0.000001000.00000 52 D6 -0.01577 -0.04964 0.000001000.00000 53 D7 -0.00010 -0.00336 0.000001000.00000 54 D8 0.00061 0.00538 0.000001000.00000 55 D9 0.01176 -0.00533 0.000001000.00000 56 D10 -0.01185 -0.00364 0.000001000.00000 57 D11 -0.01114 0.00510 0.000001000.00000 58 D12 0.00001 -0.00562 0.000001000.00000 59 D13 -0.00071 -0.01025 0.000001000.00000 60 D14 0.00000 -0.00151 0.000001000.00000 61 D15 0.01115 -0.01222 0.000001000.00000 62 D16 0.05463 0.05016 0.000001000.00000 63 D17 0.16619 0.10163 0.000001000.00000 64 D18 -0.01376 -0.02331 0.000001000.00000 65 D19 0.05262 0.03106 0.000001000.00000 66 D20 0.16418 0.08253 0.000001000.00000 67 D21 -0.01578 -0.04241 0.000001000.00000 68 D22 -0.00002 0.00088 0.000001000.00000 69 D23 0.00065 0.01949 0.000001000.00000 70 D24 0.01177 0.00061 0.000001000.00000 71 D25 -0.01183 0.00226 0.000001000.00000 72 D26 -0.01117 0.02087 0.000001000.00000 73 D27 -0.00004 0.00198 0.000001000.00000 74 D28 -0.00066 -0.01750 0.000001000.00000 75 D29 0.00000 0.00111 0.000001000.00000 76 D30 0.01113 -0.01777 0.000001000.00000 77 D31 -0.05470 -0.05131 0.000001000.00000 78 D32 -0.05273 -0.03878 0.000001000.00000 79 D33 0.01370 0.01549 0.000001000.00000 80 D34 0.01567 0.02802 0.000001000.00000 81 D35 -0.16621 -0.12009 0.000001000.00000 82 D36 -0.16423 -0.10756 0.000001000.00000 83 D37 -0.05483 -0.04588 0.000001000.00000 84 D38 0.01366 0.04461 0.000001000.00000 85 D39 -0.16627 -0.10218 0.000001000.00000 86 D40 -0.05280 -0.05823 0.000001000.00000 87 D41 0.01569 0.03226 0.000001000.00000 88 D42 -0.16424 -0.11453 0.000001000.00000 RFO step: Lambda0=1.352850859D-09 Lambda=-5.29396766D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171820 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 0.00000 0.00000 0.00026 0.00026 2.61085 R2 4.04181 0.00023 0.00000 -0.00076 -0.00076 4.04105 R3 2.02943 0.00000 0.00000 0.00004 0.00004 2.02947 R4 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R5 2.61067 -0.00007 0.00000 0.00008 0.00009 2.61076 R6 2.03427 -0.00009 0.00000 -0.00003 -0.00003 2.03424 R7 4.04226 0.00021 0.00000 -0.00155 -0.00155 4.04071 R8 2.02941 0.00000 0.00000 0.00003 0.00003 2.02944 R9 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03005 R10 2.61059 -0.00006 0.00000 0.00019 0.00019 2.61079 R11 2.03002 -0.00001 0.00000 0.00004 0.00004 2.03006 R12 2.02942 0.00000 0.00000 0.00007 0.00007 2.02949 R13 2.61066 -0.00010 0.00000 0.00014 0.00014 2.61080 R14 2.03409 -0.00010 0.00000 -0.00025 -0.00025 2.03384 R15 2.03001 0.00000 0.00000 0.00006 0.00006 2.03007 R16 2.02945 0.00000 0.00000 0.00004 0.00004 2.02949 A1 1.80382 0.00004 0.00000 0.00061 0.00061 1.80443 A2 2.08849 -0.00006 0.00000 -0.00059 -0.00059 2.08791 A3 2.07458 0.00000 0.00000 -0.00028 -0.00028 2.07430 A4 1.76333 0.00005 0.00000 0.00121 0.00121 1.76455 A5 1.59565 -0.00002 0.00000 -0.00004 -0.00004 1.59561 A6 2.00148 0.00002 0.00000 -0.00004 -0.00004 2.00144 A7 2.12344 0.00011 0.00000 -0.00039 -0.00039 2.12305 A8 2.04945 -0.00002 0.00000 0.00050 0.00050 2.04995 A9 2.05016 -0.00010 0.00000 -0.00003 -0.00003 2.05012 A10 1.80444 -0.00002 0.00000 0.00007 0.00007 1.80451 A11 2.08877 -0.00009 0.00000 -0.00033 -0.00033 2.08844 A12 2.07408 0.00006 0.00000 -0.00024 -0.00024 2.07384 A13 1.76346 0.00010 0.00000 0.00004 0.00004 1.76349 A14 1.59533 -0.00003 0.00000 0.00097 0.00097 1.59630 A15 2.00145 0.00001 0.00000 0.00005 0.00005 2.00150 A16 1.80331 0.00007 0.00000 0.00172 0.00171 1.80502 A17 1.59623 -0.00010 0.00000 -0.00057 -0.00057 1.59566 A18 1.76377 0.00003 0.00000 0.00110 0.00110 1.76487 A19 2.07333 0.00002 0.00000 0.00047 0.00047 2.07380 A20 2.08875 -0.00001 0.00000 -0.00076 -0.00076 2.08799 A21 2.00223 -0.00002 0.00000 -0.00090 -0.00090 2.00133 A22 2.12172 0.00020 0.00000 0.00117 0.00117 2.12289 A23 2.05198 -0.00012 0.00000 -0.00109 -0.00109 2.05089 A24 2.05220 -0.00015 0.00000 -0.00173 -0.00173 2.05047 A25 1.80411 -0.00001 0.00000 0.00085 0.00085 1.80496 A26 1.59530 -0.00004 0.00000 0.00013 0.00013 1.59543 A27 1.76395 0.00007 0.00000 0.00072 0.00072 1.76467 A28 2.07405 -0.00002 0.00000 0.00005 0.00005 2.07410 A29 2.08861 0.00000 0.00000 -0.00059 -0.00059 2.08803 A30 2.00158 0.00001 0.00000 -0.00033 -0.00034 2.00124 D1 1.13059 -0.00007 0.00000 -0.00095 -0.00095 1.12963 D2 -1.63602 -0.00003 0.00000 -0.00117 -0.00117 -1.63719 D3 3.07124 0.00000 0.00000 0.00071 0.00071 3.07195 D4 0.30463 0.00004 0.00000 0.00049 0.00049 0.30513 D5 -0.60089 -0.00007 0.00000 -0.00118 -0.00118 -0.60207 D6 2.91568 -0.00003 0.00000 -0.00139 -0.00139 2.91429 D7 0.00067 -0.00004 0.00000 0.00069 0.00069 0.00136 D8 -2.09567 -0.00001 0.00000 0.00046 0.00046 -2.09521 D9 2.17177 -0.00002 0.00000 0.00069 0.00069 2.17246 D10 -2.16992 -0.00002 0.00000 0.00058 0.00058 -2.16933 D11 2.01693 0.00002 0.00000 0.00035 0.00035 2.01728 D12 0.00118 0.00001 0.00000 0.00058 0.00058 0.00176 D13 2.09761 -0.00004 0.00000 0.00049 0.00049 2.09810 D14 0.00127 0.00000 0.00000 0.00026 0.00026 0.00153 D15 -2.01447 -0.00001 0.00000 0.00049 0.00049 -2.01399 D16 -1.13004 0.00008 0.00000 -0.00112 -0.00112 -1.13115 D17 -3.07141 0.00002 0.00000 -0.00105 -0.00105 -3.07247 D18 0.60126 0.00006 0.00000 -0.00001 -0.00001 0.60126 D19 1.63642 0.00006 0.00000 -0.00079 -0.00079 1.63563 D20 -0.30495 0.00000 0.00000 -0.00073 -0.00073 -0.30568 D21 -2.91546 0.00004 0.00000 0.00032 0.00032 -2.91514 D22 -0.00227 0.00008 0.00000 0.00390 0.00390 0.00164 D23 2.09345 0.00009 0.00000 0.00451 0.00451 2.09797 D24 -2.17312 0.00005 0.00000 0.00359 0.00359 -2.16953 D25 2.16892 0.00001 0.00000 0.00358 0.00358 2.17251 D26 -2.01854 0.00001 0.00000 0.00420 0.00419 -2.01435 D27 -0.00193 -0.00003 0.00000 0.00327 0.00327 0.00134 D28 -2.09870 0.00003 0.00000 0.00386 0.00386 -2.09484 D29 -0.00298 0.00003 0.00000 0.00448 0.00448 0.00150 D30 2.01363 -0.00001 0.00000 0.00355 0.00355 2.01718 D31 1.13362 -0.00016 0.00000 -0.00484 -0.00484 1.12878 D32 -1.64213 0.00006 0.00000 0.00059 0.00059 -1.64154 D33 -0.59782 -0.00009 0.00000 -0.00534 -0.00534 -0.60316 D34 2.90961 0.00013 0.00000 0.00009 0.00009 2.90970 D35 3.07459 -0.00008 0.00000 -0.00263 -0.00263 3.07196 D36 0.29884 0.00014 0.00000 0.00280 0.00280 0.30164 D37 -1.13317 0.00019 0.00000 0.00294 0.00294 -1.13023 D38 0.59789 0.00012 0.00000 0.00361 0.00361 0.60150 D39 -3.07486 0.00011 0.00000 0.00172 0.00172 -3.07314 D40 1.64254 -0.00003 0.00000 -0.00237 -0.00237 1.64017 D41 -2.90958 -0.00010 0.00000 -0.00169 -0.00169 -2.91128 D42 -0.29915 -0.00011 0.00000 -0.00358 -0.00358 -0.30273 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.007507 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-2.647003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876653 -2.241221 1.404563 2 6 0 -0.571187 -0.944236 1.769727 3 6 0 -0.658367 0.101391 0.870976 4 6 0 0.838551 -0.368287 -0.581870 5 6 0 1.372673 -1.555625 -0.119622 6 6 0 0.618438 -2.711083 -0.050366 7 1 0 -0.736273 -3.038530 2.110225 8 1 0 0.058534 -0.806627 2.631882 9 1 0 2.250765 -1.497788 0.500018 10 1 0 -0.129579 -2.887340 -0.801001 11 1 0 1.046818 -3.600315 0.372896 12 1 0 -1.661862 -2.407386 0.690525 13 1 0 -0.352532 1.086362 1.170358 14 1 0 -1.429792 0.079032 0.123691 15 1 0 0.105203 -0.400963 -1.366201 16 1 0 1.434062 0.525225 -0.561981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381602 0.000000 3 C 2.412508 1.381553 0.000000 4 C 3.224239 2.801622 2.138252 0.000000 5 C 2.802258 2.778854 2.802162 1.381568 0.000000 6 C 2.138431 2.801731 3.223215 2.412393 1.381576 7 H 1.073950 2.128206 3.376524 4.105806 3.408647 8 H 2.106880 1.076474 2.106949 3.335981 3.139862 9 H 3.339406 3.143564 3.340364 2.107273 1.076263 10 H 2.416631 3.252586 3.465204 2.707568 2.120024 11 H 2.571228 3.409374 4.105894 3.376530 2.128264 12 H 1.074250 2.120155 2.708049 3.468282 3.254264 13 H 3.376739 2.128469 1.073934 2.570017 3.408882 14 H 2.707428 2.119838 1.074258 2.417290 3.253478 15 H 3.468101 3.253720 2.416684 1.074264 2.119832 16 H 4.106084 3.408402 2.571237 1.073961 2.128236 6 7 8 9 10 6 C 0.000000 7 H 2.571112 0.000000 8 H 3.336900 2.425950 0.000000 9 H 2.107012 3.726801 3.135032 0.000000 10 H 1.074266 2.977612 4.018637 3.047875 0.000000 11 H 1.073961 2.552121 3.726179 2.426163 1.808390 12 H 2.416799 1.808482 3.048124 4.021481 2.191551 13 H 4.105307 4.247981 2.426610 3.728852 4.441427 14 H 3.465586 3.761181 3.048037 4.021750 3.368230 15 H 2.707672 4.444140 4.018882 3.047824 2.560595 16 H 3.376490 4.954936 3.723798 2.426402 3.761344 11 12 13 14 15 11 H 0.000000 12 H 2.976728 0.000000 13 H 4.955710 3.761763 0.000000 14 H 4.442217 2.560749 1.808512 0.000000 15 H 3.761243 3.373185 2.975868 2.192346 0.000000 16 H 4.247827 4.444516 2.551037 2.978404 1.808441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071356 1.204897 -0.177589 2 6 0 1.389270 -0.002244 0.414497 3 6 0 1.067447 -1.207607 -0.178984 4 6 0 -1.070803 -1.204848 -0.177847 5 6 0 -1.389581 0.002176 0.413933 6 6 0 -1.067072 1.207541 -0.179222 7 1 0 1.278872 2.121845 0.341557 8 1 0 1.565008 -0.003055 1.476529 9 1 0 -1.570016 0.003291 1.474963 10 1 0 -1.092624 1.281012 -1.250668 11 1 0 -1.273244 2.125901 0.337984 12 1 0 1.098926 1.279943 -1.248860 13 1 0 1.272203 -2.126130 0.338437 14 1 0 1.094174 -1.280801 -1.250412 15 1 0 -1.098171 -1.279577 -1.249160 16 1 0 -1.278829 -2.121922 0.340896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356062 3.7616530 2.3817082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8672515500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000055 -0.000316 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801252 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021647 0.000100226 0.000156210 2 6 -0.000055101 -0.000045411 -0.000039024 3 6 -0.000009872 0.000013117 0.000103774 4 6 0.000134921 -0.000036443 -0.000064432 5 6 -0.000058219 -0.000152194 -0.000316081 6 6 0.000202947 -0.000026999 -0.000069421 7 1 0.000019966 -0.000006377 -0.000010423 8 1 -0.000079804 0.000006035 -0.000050236 9 1 -0.000051018 0.000063673 0.000155544 10 1 -0.000020983 0.000027591 0.000021213 11 1 -0.000001770 0.000012144 0.000024952 12 1 -0.000006953 0.000015926 0.000004431 13 1 -0.000000889 -0.000008109 0.000037788 14 1 0.000001093 0.000016994 -0.000011106 15 1 -0.000056247 0.000025374 0.000050778 16 1 0.000003576 -0.000005545 0.000006032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316081 RMS 0.000079176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142285 RMS 0.000039115 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 24 25 26 27 28 29 30 31 32 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19594 0.00337 0.00947 0.01632 0.01782 Eigenvalues --- 0.02690 0.02797 0.03373 0.04174 0.04735 Eigenvalues --- 0.05057 0.05311 0.05859 0.06181 0.06435 Eigenvalues --- 0.06503 0.06827 0.07215 0.07541 0.07700 Eigenvalues --- 0.08313 0.09746 0.10361 0.12421 0.14824 Eigenvalues --- 0.15952 0.18344 0.23453 0.30513 0.36099 Eigenvalues --- 0.38016 0.38206 0.38245 0.38560 0.38737 Eigenvalues --- 0.38803 0.38938 0.38973 0.39476 0.41971 Eigenvalues --- 0.47375 0.494291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58451 -0.55027 -0.24032 -0.22153 0.21381 R1 D35 D42 D36 D39 1 0.20260 -0.11875 -0.11260 -0.10935 -0.10330 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.20260 -0.00004 -0.19594 2 R2 -0.57947 -0.55027 0.00001 0.00337 3 R3 0.00416 -0.00198 0.00002 0.00947 4 R4 0.00346 -0.00200 0.00000 0.01632 5 R5 -0.06458 -0.22153 -0.00001 0.01782 6 R6 0.00000 0.00155 0.00000 0.02690 7 R7 0.57947 0.58451 -0.00004 0.02797 8 R8 -0.00416 0.00128 -0.00003 0.03373 9 R9 -0.00346 0.00254 0.00001 0.04174 10 R10 -0.06462 -0.24032 -0.00001 0.04735 11 R11 -0.00346 0.00239 -0.00001 0.05057 12 R12 -0.00416 0.00043 -0.00001 0.05311 13 R13 0.06461 0.21381 0.00000 0.05859 14 R14 0.00000 0.00436 0.00003 0.06181 15 R15 0.00346 -0.00206 0.00002 0.06435 16 R16 0.00416 -0.00209 -0.00002 0.06503 17 A1 0.10816 0.09186 -0.00002 0.06827 18 A2 -0.04613 -0.02697 0.00001 0.07215 19 A3 -0.02052 -0.03552 -0.00003 0.07541 20 A4 0.04612 -0.01584 -0.00001 0.07700 21 A5 0.00895 0.05107 0.00003 0.08313 22 A6 -0.01834 -0.00317 -0.00005 0.09746 23 A7 -0.00009 -0.00361 -0.00003 0.10361 24 A8 -0.00984 -0.00850 0.00000 0.12421 25 A9 0.00993 0.00629 -0.00012 0.14824 26 A10 -0.10819 -0.08443 0.00015 0.15952 27 A11 0.04611 0.03454 0.00010 0.18344 28 A12 0.02051 0.03995 0.00021 0.23453 29 A13 -0.04610 -0.00627 0.00003 0.30513 30 A14 -0.00894 -0.03182 0.00009 0.36099 31 A15 0.01833 -0.01162 0.00000 0.38016 32 A16 -0.10819 -0.09578 0.00000 0.38206 33 A17 -0.00895 -0.01908 -0.00001 0.38245 34 A18 -0.04612 -0.01928 -0.00001 0.38560 35 A19 0.02055 0.03851 0.00001 0.38737 36 A20 0.04626 0.04210 -0.00001 0.38803 37 A21 0.01838 -0.01138 0.00001 0.38938 38 A22 0.00010 0.00150 0.00001 0.38973 39 A23 0.00985 -0.00196 -0.00006 0.39476 40 A24 -0.00995 -0.00247 0.00004 0.41971 41 A25 0.10821 0.09459 -0.00007 0.47375 42 A26 0.00891 0.03717 -0.00010 0.49429 43 A27 0.04613 0.00506 0.000001000.00000 44 A28 -0.02047 -0.03383 0.000001000.00000 45 A29 -0.04627 -0.03817 0.000001000.00000 46 A30 -0.01835 0.00152 0.000001000.00000 47 D1 0.05468 0.03857 0.000001000.00000 48 D2 0.05266 0.05471 0.000001000.00000 49 D3 0.16617 0.07056 0.000001000.00000 50 D4 0.16414 0.08670 0.000001000.00000 51 D5 -0.01371 -0.06520 0.000001000.00000 52 D6 -0.01574 -0.04906 0.000001000.00000 53 D7 0.00006 -0.00257 0.000001000.00000 54 D8 0.00073 0.00610 0.000001000.00000 55 D9 0.01194 -0.00460 0.000001000.00000 56 D10 -0.01186 -0.00290 0.000001000.00000 57 D11 -0.01118 0.00576 0.000001000.00000 58 D12 0.00003 -0.00493 0.000001000.00000 59 D13 -0.00068 -0.00944 0.000001000.00000 60 D14 0.00000 -0.00078 0.000001000.00000 61 D15 0.01121 -0.01147 0.000001000.00000 62 D16 0.05464 0.05050 0.000001000.00000 63 D17 0.16618 0.10123 0.000001000.00000 64 D18 -0.01372 -0.02445 0.000001000.00000 65 D19 0.05262 0.03133 0.000001000.00000 66 D20 0.16416 0.08207 0.000001000.00000 67 D21 -0.01574 -0.04361 0.000001000.00000 68 D22 -0.00008 -0.00138 0.000001000.00000 69 D23 0.00064 0.01719 0.000001000.00000 70 D24 0.01186 -0.00121 0.000001000.00000 71 D25 -0.01189 0.00035 0.000001000.00000 72 D26 -0.01116 0.01892 0.000001000.00000 73 D27 0.00005 0.00052 0.000001000.00000 74 D28 -0.00072 -0.01960 0.000001000.00000 75 D29 0.00001 -0.00104 0.000001000.00000 76 D30 0.01122 -0.01944 0.000001000.00000 77 D31 -0.05463 -0.04744 0.000001000.00000 78 D32 -0.05262 -0.03804 0.000001000.00000 79 D33 0.01372 0.01959 0.000001000.00000 80 D34 0.01573 0.02899 0.000001000.00000 81 D35 -0.16613 -0.11875 0.000001000.00000 82 D36 -0.16412 -0.10935 0.000001000.00000 83 D37 -0.05462 -0.04867 0.000001000.00000 84 D38 0.01375 0.04073 0.000001000.00000 85 D39 -0.16612 -0.10330 0.000001000.00000 86 D40 -0.05262 -0.05797 0.000001000.00000 87 D41 0.01575 0.03143 0.000001000.00000 88 D42 -0.16411 -0.11260 0.000001000.00000 RFO step: Lambda0=6.487721402D-09 Lambda=-7.97482668D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040247 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 -0.00009 0.00000 -0.00021 -0.00021 2.61064 R2 4.04105 0.00014 0.00000 0.00089 0.00089 4.04194 R3 2.02947 0.00000 0.00000 -0.00001 -0.00001 2.02946 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R5 2.61076 -0.00005 0.00000 -0.00017 -0.00017 2.61059 R6 2.03424 -0.00009 0.00000 -0.00014 -0.00014 2.03410 R7 4.04071 0.00012 0.00000 0.00118 0.00118 4.04189 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03005 0.00001 0.00000 0.00000 0.00000 2.03005 R10 2.61079 -0.00001 0.00000 -0.00001 -0.00001 2.61077 R11 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03006 R12 2.02949 0.00000 0.00000 0.00000 0.00000 2.02949 R13 2.61080 -0.00009 0.00000 -0.00015 -0.00015 2.61065 R14 2.03384 0.00005 0.00000 0.00015 0.00015 2.03399 R15 2.03007 0.00000 0.00000 0.00000 0.00000 2.03006 R16 2.02949 0.00000 0.00000 -0.00002 -0.00002 2.02947 A1 1.80443 0.00002 0.00000 -0.00009 -0.00009 1.80434 A2 2.08791 0.00000 0.00000 0.00009 0.00009 2.08800 A3 2.07430 0.00000 0.00000 -0.00001 -0.00001 2.07429 A4 1.76455 -0.00001 0.00000 -0.00006 -0.00006 1.76448 A5 1.59561 -0.00001 0.00000 -0.00015 -0.00015 1.59547 A6 2.00144 0.00001 0.00000 0.00007 0.00007 2.00151 A7 2.12305 0.00008 0.00000 0.00030 0.00030 2.12335 A8 2.04995 -0.00003 0.00000 -0.00013 -0.00013 2.04981 A9 2.05012 -0.00005 0.00000 0.00000 0.00000 2.05013 A10 1.80451 -0.00001 0.00000 -0.00021 -0.00021 1.80430 A11 2.08844 -0.00003 0.00000 -0.00001 -0.00001 2.08842 A12 2.07384 0.00002 0.00000 0.00011 0.00011 2.07395 A13 1.76349 0.00005 0.00000 0.00015 0.00015 1.76364 A14 1.59630 -0.00003 0.00000 -0.00027 -0.00027 1.59603 A15 2.00150 0.00000 0.00000 0.00008 0.00008 2.00158 A16 1.80502 0.00000 0.00000 -0.00001 -0.00001 1.80501 A17 1.59566 -0.00004 0.00000 -0.00048 -0.00048 1.59517 A18 1.76487 0.00000 0.00000 0.00008 0.00008 1.76495 A19 2.07380 0.00003 0.00000 0.00045 0.00045 2.07424 A20 2.08799 -0.00001 0.00000 -0.00023 -0.00023 2.08776 A21 2.00133 0.00000 0.00000 0.00000 0.00000 2.00133 A22 2.12289 0.00010 0.00000 0.00045 0.00045 2.12334 A23 2.05089 -0.00009 0.00000 -0.00073 -0.00073 2.05017 A24 2.05047 -0.00003 0.00000 -0.00005 -0.00005 2.05042 A25 1.80496 -0.00003 0.00000 0.00000 0.00000 1.80496 A26 1.59543 -0.00001 0.00000 -0.00012 -0.00012 1.59531 A27 1.76467 0.00000 0.00000 -0.00029 -0.00029 1.76438 A28 2.07410 -0.00001 0.00000 -0.00003 -0.00003 2.07407 A29 2.08803 0.00001 0.00000 0.00017 0.00017 2.08820 A30 2.00124 0.00001 0.00000 0.00006 0.00006 2.00130 D1 1.12963 -0.00003 0.00000 0.00008 0.00008 1.12971 D2 -1.63719 -0.00002 0.00000 -0.00043 -0.00043 -1.63762 D3 3.07195 -0.00003 0.00000 -0.00002 -0.00002 3.07193 D4 0.30513 -0.00001 0.00000 -0.00053 -0.00053 0.30460 D5 -0.60207 -0.00002 0.00000 0.00031 0.00031 -0.60176 D6 2.91429 -0.00001 0.00000 -0.00020 -0.00020 2.91409 D7 0.00136 -0.00001 0.00000 0.00020 0.00020 0.00157 D8 -2.09521 0.00000 0.00000 0.00027 0.00027 -2.09494 D9 2.17246 0.00000 0.00000 0.00027 0.00027 2.17273 D10 -2.16933 -0.00001 0.00000 0.00017 0.00017 -2.16917 D11 2.01728 0.00000 0.00000 0.00023 0.00023 2.01751 D12 0.00176 -0.00001 0.00000 0.00023 0.00023 0.00200 D13 2.09810 -0.00002 0.00000 0.00014 0.00014 2.09824 D14 0.00153 0.00000 0.00000 0.00020 0.00020 0.00174 D15 -2.01399 -0.00001 0.00000 0.00021 0.00021 -2.01378 D16 -1.13115 0.00005 0.00000 -0.00042 -0.00042 -1.13158 D17 -3.07247 0.00001 0.00000 -0.00046 -0.00046 -3.07293 D18 0.60126 0.00002 0.00000 -0.00083 -0.00083 0.60042 D19 1.63563 0.00004 0.00000 0.00006 0.00006 1.63569 D20 -0.30568 0.00000 0.00000 0.00002 0.00002 -0.30566 D21 -2.91514 0.00001 0.00000 -0.00035 -0.00035 -2.91549 D22 0.00164 0.00000 0.00000 0.00062 0.00062 0.00225 D23 2.09797 0.00002 0.00000 0.00094 0.00094 2.09891 D24 -2.16953 0.00001 0.00000 0.00084 0.00084 -2.16869 D25 2.17251 -0.00002 0.00000 0.00058 0.00058 2.17309 D26 -2.01435 0.00000 0.00000 0.00091 0.00091 -2.01344 D27 0.00134 -0.00001 0.00000 0.00081 0.00081 0.00215 D28 -2.09484 -0.00001 0.00000 0.00062 0.00062 -2.09422 D29 0.00150 0.00000 0.00000 0.00094 0.00094 0.00244 D30 2.01718 0.00000 0.00000 0.00084 0.00084 2.01802 D31 1.12878 -0.00003 0.00000 -0.00056 -0.00056 1.12822 D32 -1.64154 0.00004 0.00000 0.00044 0.00044 -1.64110 D33 -0.60316 0.00001 0.00000 -0.00013 -0.00013 -0.60329 D34 2.90970 0.00009 0.00000 0.00087 0.00087 2.91057 D35 3.07196 -0.00004 0.00000 -0.00057 -0.00057 3.07138 D36 0.30164 0.00003 0.00000 0.00043 0.00043 0.30207 D37 -1.13023 0.00005 0.00000 0.00015 0.00015 -1.13008 D38 0.60150 0.00001 0.00000 0.00000 0.00000 0.60151 D39 -3.07314 0.00006 0.00000 0.00042 0.00042 -3.07271 D40 1.64017 -0.00003 0.00000 -0.00099 -0.00099 1.63919 D41 -2.91128 -0.00007 0.00000 -0.00113 -0.00113 -2.91241 D42 -0.30273 -0.00002 0.00000 -0.00071 -0.00071 -0.30344 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001792 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-3.955091D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3162 1.5088 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1384 3.2251 1.5532 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3816 1.5088 1.3162 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0765 1.0769 1.0769 -DE/DX = -0.0001 ! ! R7 R(3,4) 2.1383 1.5532 3.2251 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0847 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3816 1.5088 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.074 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 1.3162 1.5088 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0763 1.0769 1.0769 -DE/DX = 0.0001 ! ! R15 R(6,10) 1.0743 1.0747 1.0847 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3861 64.1452 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6283 121.8622 112.7302 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8484 121.8248 112.8565 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.101 98.0641 111.1824 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.422 108.8507 112.3143 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6739 116.3126 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6415 124.8021 124.8019 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4532 119.6773 115.5119 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4635 115.5121 119.6776 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 103.3906 100.0 64.1453 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6586 112.7303 121.8622 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8222 112.8565 121.8248 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0407 111.1824 98.0645 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4611 112.3142 108.8511 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6776 107.7302 116.3125 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4202 100.0 64.1452 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4243 112.3143 108.8507 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.1195 111.1824 98.0641 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8199 112.8565 121.8248 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6331 112.7302 121.8622 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6678 107.7302 116.3126 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6326 124.8019 124.8021 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.5075 115.5119 119.6773 -DE/DX = -0.0001 ! ! A24 A(6,5,9) 117.4831 119.6776 115.5121 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4165 64.1453 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4114 108.8511 112.3142 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.1082 98.0645 111.1824 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8372 121.8248 112.8565 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6352 121.8622 112.7303 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6626 116.3125 107.7302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7231 95.8447 114.6276 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8042 -83.0453 -64.3033 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0096 179.088 -127.2292 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4824 0.198 53.8399 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4963 -1.1523 -4.8921 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9765 179.9577 176.177 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0781 0.0002 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0465 -116.9836 -119.9147 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.4728 121.5871 119.2825 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.2937 -121.587 -119.2823 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5817 121.4292 120.803 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.1009 -0.0001 0.0002 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.2124 116.984 119.9148 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0878 0.0002 0.0001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.393 -121.429 -120.8028 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.8103 -114.6278 -95.8447 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0394 127.2289 -179.0886 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4495 4.8917 1.1527 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.7148 64.3036 83.0448 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.5142 -53.8397 -0.1991 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.0254 -176.1769 -179.9578 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0938 0.0 0.0002 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.2048 119.9148 116.984 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3048 -119.2823 -121.587 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4754 119.2825 121.5871 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4136 -120.8028 -121.429 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0768 0.0002 -0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0253 -119.9147 -116.9836 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0857 0.0001 0.0002 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.576 120.803 121.4292 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.6745 114.6276 95.8447 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.0532 -64.3033 -83.0453 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.5586 -4.8921 -1.1523 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.7138 176.177 179.9577 -DE/DX = 0.0001 ! ! D35 D(16,4,5,6) 176.0102 -127.2292 179.088 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2826 53.8399 0.198 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7576 -95.8447 -114.6278 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4636 1.1527 4.8917 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0777 -179.0886 127.2289 -DE/DX = 0.0001 ! ! D40 D(9,5,6,1) 93.975 83.0448 64.3036 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.8038 -179.9578 -176.1769 -DE/DX = -0.0001 ! ! D42 D(9,5,6,11) -17.3451 -0.1991 -53.8397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876653 -2.241221 1.404563 2 6 0 -0.571187 -0.944236 1.769727 3 6 0 -0.658367 0.101391 0.870976 4 6 0 0.838551 -0.368287 -0.581870 5 6 0 1.372673 -1.555625 -0.119622 6 6 0 0.618438 -2.711083 -0.050366 7 1 0 -0.736273 -3.038530 2.110225 8 1 0 0.058534 -0.806627 2.631882 9 1 0 2.250765 -1.497788 0.500018 10 1 0 -0.129579 -2.887340 -0.801001 11 1 0 1.046818 -3.600315 0.372896 12 1 0 -1.661862 -2.407386 0.690525 13 1 0 -0.352532 1.086362 1.170358 14 1 0 -1.429792 0.079032 0.123691 15 1 0 0.105203 -0.400963 -1.366201 16 1 0 1.434062 0.525225 -0.561981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381602 0.000000 3 C 2.412508 1.381553 0.000000 4 C 3.224239 2.801622 2.138252 0.000000 5 C 2.802258 2.778854 2.802162 1.381568 0.000000 6 C 2.138431 2.801731 3.223215 2.412393 1.381576 7 H 1.073950 2.128206 3.376524 4.105806 3.408647 8 H 2.106880 1.076474 2.106949 3.335981 3.139862 9 H 3.339406 3.143564 3.340364 2.107273 1.076263 10 H 2.416631 3.252586 3.465204 2.707568 2.120024 11 H 2.571228 3.409374 4.105894 3.376530 2.128264 12 H 1.074250 2.120155 2.708049 3.468282 3.254264 13 H 3.376739 2.128469 1.073934 2.570017 3.408882 14 H 2.707428 2.119838 1.074258 2.417290 3.253478 15 H 3.468101 3.253720 2.416684 1.074264 2.119832 16 H 4.106084 3.408402 2.571237 1.073961 2.128236 6 7 8 9 10 6 C 0.000000 7 H 2.571112 0.000000 8 H 3.336900 2.425950 0.000000 9 H 2.107012 3.726801 3.135032 0.000000 10 H 1.074266 2.977612 4.018637 3.047875 0.000000 11 H 1.073961 2.552121 3.726179 2.426163 1.808390 12 H 2.416799 1.808482 3.048124 4.021481 2.191551 13 H 4.105307 4.247981 2.426610 3.728852 4.441427 14 H 3.465586 3.761181 3.048037 4.021750 3.368230 15 H 2.707672 4.444140 4.018882 3.047824 2.560595 16 H 3.376490 4.954936 3.723798 2.426402 3.761344 11 12 13 14 15 11 H 0.000000 12 H 2.976728 0.000000 13 H 4.955710 3.761763 0.000000 14 H 4.442217 2.560749 1.808512 0.000000 15 H 3.761243 3.373185 2.975868 2.192346 0.000000 16 H 4.247827 4.444516 2.551037 2.978404 1.808441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071356 1.204897 -0.177589 2 6 0 1.389270 -0.002244 0.414497 3 6 0 1.067447 -1.207607 -0.178984 4 6 0 -1.070803 -1.204848 -0.177847 5 6 0 -1.389581 0.002176 0.413933 6 6 0 -1.067072 1.207541 -0.179222 7 1 0 1.278872 2.121845 0.341557 8 1 0 1.565008 -0.003055 1.476529 9 1 0 -1.570016 0.003291 1.474963 10 1 0 -1.092624 1.281012 -1.250668 11 1 0 -1.273244 2.125901 0.337984 12 1 0 1.098926 1.279943 -1.248860 13 1 0 1.272203 -2.126130 0.338437 14 1 0 1.094174 -1.280801 -1.250412 15 1 0 -1.098171 -1.279577 -1.249160 16 1 0 -1.278829 -2.121922 0.340896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356062 3.7616530 2.3817082 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09246 -1.03902 -0.94475 -0.87842 Alpha occ. eigenvalues -- -0.77591 -0.72503 -0.66476 -0.62733 -0.61200 Alpha occ. eigenvalues -- -0.56333 -0.54061 -0.52308 -0.50430 -0.48523 Alpha occ. eigenvalues -- -0.47664 -0.31381 -0.29188 Alpha virt. eigenvalues -- 0.14536 0.17114 0.26440 0.28738 0.30580 Alpha virt. eigenvalues -- 0.31841 0.34074 0.35699 0.37634 0.38699 Alpha virt. eigenvalues -- 0.38930 0.42541 0.43024 0.48096 0.53533 Alpha virt. eigenvalues -- 0.59321 0.63294 0.84116 0.87180 0.96825 Alpha virt. eigenvalues -- 0.96904 0.98626 1.00511 1.01015 1.07032 Alpha virt. eigenvalues -- 1.08318 1.09481 1.13005 1.16182 1.18673 Alpha virt. eigenvalues -- 1.25668 1.25784 1.31734 1.32586 1.32647 Alpha virt. eigenvalues -- 1.36823 1.37298 1.37342 1.40844 1.41349 Alpha virt. eigenvalues -- 1.43857 1.46639 1.47393 1.61253 1.78622 Alpha virt. eigenvalues -- 1.84849 1.86751 1.97407 2.11127 2.63458 Alpha virt. eigenvalues -- 2.69702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342802 0.439276 -0.105948 -0.020029 -0.033102 0.081017 2 C 0.439276 5.282209 0.439192 -0.033156 -0.086283 -0.033151 3 C -0.105948 0.439192 5.342812 0.081084 -0.033135 -0.020049 4 C -0.020029 -0.033156 0.081084 5.342837 0.439131 -0.105994 5 C -0.033102 -0.086283 -0.033135 0.439131 5.282508 0.439274 6 C 0.081017 -0.033151 -0.020049 -0.105994 0.439274 5.342719 7 H 0.392451 -0.044206 0.003252 0.000120 0.000416 -0.009525 8 H -0.043474 0.407747 -0.043462 0.000476 -0.000290 0.000478 9 H 0.000468 -0.000305 0.000475 -0.043354 0.407773 -0.043398 10 H -0.016386 -0.000084 0.000335 0.000920 -0.054316 0.395228 11 H -0.009523 0.000421 0.000121 0.003251 -0.044195 0.392431 12 H 0.395172 -0.054274 0.000904 0.000333 -0.000069 -0.016346 13 H 0.003249 -0.044155 0.392439 -0.009567 0.000416 0.000121 14 H 0.000904 -0.054336 0.395190 -0.016333 -0.000068 0.000335 15 H 0.000331 -0.000083 -0.016366 0.395234 -0.054335 0.000908 16 H 0.000121 0.000422 -0.009519 0.392436 -0.044203 0.003251 7 8 9 10 11 12 1 C 0.392451 -0.043474 0.000468 -0.016386 -0.009523 0.395172 2 C -0.044206 0.407747 -0.000305 -0.000084 0.000421 -0.054274 3 C 0.003252 -0.043462 0.000475 0.000335 0.000121 0.000904 4 C 0.000120 0.000476 -0.043354 0.000920 0.003251 0.000333 5 C 0.000416 -0.000290 0.407773 -0.054316 -0.044195 -0.000069 6 C -0.009525 0.000478 -0.043398 0.395228 0.392431 -0.016346 7 H 0.468340 -0.002370 -0.000007 0.000230 -0.000084 -0.023492 8 H -0.002370 0.469803 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469481 0.002370 -0.002364 -0.000006 10 H 0.000230 -0.000006 0.002370 0.477481 -0.023501 -0.001591 11 H -0.000084 -0.000007 -0.002364 -0.023501 0.468402 0.000228 12 H -0.023492 0.002373 -0.000006 -0.001591 0.000228 0.477438 13 H -0.000059 -0.002365 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000904 0.000331 0.000121 2 C -0.044155 -0.054336 -0.000083 0.000422 3 C 0.392439 0.395190 -0.016366 -0.009519 4 C -0.009567 -0.016333 0.395234 0.392436 5 C 0.000416 -0.000068 -0.054335 -0.044203 6 C 0.000121 0.000335 0.000908 0.003251 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002365 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002365 10 H -0.000004 -0.000070 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001748 -0.000070 -0.000004 13 H 0.468263 -0.023483 0.000227 -0.000085 14 H -0.023483 0.477494 -0.001589 0.000230 15 H 0.000227 -0.001589 0.477415 -0.023495 16 H -0.000085 0.000230 -0.023495 0.468413 Mulliken charges: 1 1 C -0.427329 2 C -0.219234 3 C -0.427325 4 C -0.427391 5 C -0.219521 6 C -0.427300 7 H 0.214967 8 H 0.208694 9 H 0.208836 10 H 0.217680 11 H 0.214913 12 H 0.217686 13 H 0.215039 14 H 0.217644 15 H 0.217750 16 H 0.214893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005324 2 C -0.010540 3 C 0.005357 4 C 0.005251 5 C -0.010685 6 C 0.005293 Electronic spatial extent (au): = 587.5561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0025 Y= -0.0001 Z= -0.1588 Tot= 0.1588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8215 YY= -35.7183 ZZ= -36.1438 XY= 0.0134 XZ= -0.0089 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9270 YY= 3.1762 ZZ= 2.7507 XY= 0.0134 XZ= -0.0089 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0340 YYY= -0.0031 ZZZ= -1.4127 XYY= 0.0004 XXY= 0.0026 XXZ= 2.2488 XZZ= -0.0068 YZZ= 0.0015 YYZ= 1.4179 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.8220 YYYY= -307.7103 ZZZZ= -89.1571 XXXY= 0.0934 XXXZ= -0.0714 YYYX= 0.0214 YYYZ= -0.0055 ZZZX= -0.0174 ZZZY= -0.0008 XXYY= -116.4125 XXZZ= -75.9367 YYZZ= -68.2373 XXYZ= 0.0056 YYXZ= -0.0024 ZZXY= 0.0134 N-N= 2.288672515500D+02 E-N=-9.960807980308D+02 KE= 2.312140104759D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RHF|3-21G|C6H10|AM5713|27-Jan-2016| 0||# opt=(calcfc,qst2,noeigen) freq hf/3-21g geom=connectivity integra l=grid=ultrafine||Boat_TS_QST2_Altered_Geometry||0,1|C,-0.8766531884,- 2.2412206208,1.4045629662|C,-0.5711874649,-0.944235746,1.7697271547|C, -0.6583672049,0.101390854,0.8709757258|C,0.8385512415,-0.3682872528,-0 .5818696136|C,1.3726734367,-1.5556254103,-0.1196217572|C,0.6184376553, -2.7110833941,-0.0503664685|H,-0.7362726102,-3.0385303255,2.1102248685 |H,0.058533706,-0.8066272531,2.6318820549|H,2.2507645121,-1.4977876217 ,0.5000180443|H,-0.1295786707,-2.8873403313,-0.8010011118|H,1.04681765 08,-3.6003145587,0.3728962162|H,-1.6618615792,-2.4073864846,0.69052493 62|H,-0.3525318208,1.0863622972,1.1703577331|H,-1.4297916377,0.0790320 527,0.1236906773|H,0.1052030728,-0.4009626527,-1.3662012947|H,1.434061 6416,0.5252252877,-0.5619813615||Version=EM64W-G09RevD.01|State=1-A|HF =-231.6028013|RMSD=3.098e-009|RMSF=7.918e-005|Dipole=-0.0435608,-0.005 9835,-0.044375|Quadrupole=-1.1040737,2.0313573,-0.9272836,1.0201925,3. 0622652,-1.0332514|PG=C01 [X(C6H10)]||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 14:16:29 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=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=2,75=-5,116=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=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" ----------------------------- Boat_TS_QST2_Altered_Geometry ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8766531884,-2.2412206208,1.4045629662 C,0,-0.5711874649,-0.944235746,1.7697271547 C,0,-0.6583672049,0.101390854,0.8709757258 C,0,0.8385512415,-0.3682872528,-0.5818696136 C,0,1.3726734367,-1.5556254103,-0.1196217572 C,0,0.6184376553,-2.7110833941,-0.0503664685 H,0,-0.7362726102,-3.0385303255,2.1102248685 H,0,0.058533706,-0.8066272531,2.6318820549 H,0,2.2507645121,-1.4977876217,0.5000180443 H,0,-0.1295786707,-2.8873403313,-0.8010011118 H,0,1.0468176508,-3.6003145587,0.3728962162 H,0,-1.6618615792,-2.4073864846,0.6905249362 H,0,-0.3525318208,1.0863622972,1.1703577331 H,0,-1.4297916377,0.0790320527,0.1236906773 H,0,0.1052030728,-0.4009626527,-1.3662012947 H,0,1.4340616416,0.5252252877,-0.5619813615 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1384 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0765 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1383 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3816 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.074 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3861 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6283 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8484 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.101 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.422 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6739 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6415 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4532 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4635 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3906 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6586 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8222 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0407 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4611 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6776 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4202 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4243 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.1195 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8199 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6331 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6678 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6326 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.5075 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4831 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4165 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4114 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.1082 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8372 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6352 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6626 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7231 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8042 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0096 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4824 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4963 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9765 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0781 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0465 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.4728 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.2937 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5817 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.1009 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.2124 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0878 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.393 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8103 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0394 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4495 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.7148 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.5142 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.0254 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0938 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.2048 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3048 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4754 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4136 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0768 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.0253 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0857 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.576 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.6745 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.0532 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.5586 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.7138 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0102 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2826 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7576 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4636 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0777 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.975 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.8038 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3451 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876653 -2.241221 1.404563 2 6 0 -0.571187 -0.944236 1.769727 3 6 0 -0.658367 0.101391 0.870976 4 6 0 0.838551 -0.368287 -0.581870 5 6 0 1.372673 -1.555625 -0.119622 6 6 0 0.618438 -2.711083 -0.050366 7 1 0 -0.736273 -3.038530 2.110225 8 1 0 0.058534 -0.806627 2.631882 9 1 0 2.250765 -1.497788 0.500018 10 1 0 -0.129579 -2.887340 -0.801001 11 1 0 1.046818 -3.600315 0.372896 12 1 0 -1.661862 -2.407386 0.690525 13 1 0 -0.352532 1.086362 1.170358 14 1 0 -1.429792 0.079032 0.123691 15 1 0 0.105203 -0.400963 -1.366201 16 1 0 1.434062 0.525225 -0.561981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381602 0.000000 3 C 2.412508 1.381553 0.000000 4 C 3.224239 2.801622 2.138252 0.000000 5 C 2.802258 2.778854 2.802162 1.381568 0.000000 6 C 2.138431 2.801731 3.223215 2.412393 1.381576 7 H 1.073950 2.128206 3.376524 4.105806 3.408647 8 H 2.106880 1.076474 2.106949 3.335981 3.139862 9 H 3.339406 3.143564 3.340364 2.107273 1.076263 10 H 2.416631 3.252586 3.465204 2.707568 2.120024 11 H 2.571228 3.409374 4.105894 3.376530 2.128264 12 H 1.074250 2.120155 2.708049 3.468282 3.254264 13 H 3.376739 2.128469 1.073934 2.570017 3.408882 14 H 2.707428 2.119838 1.074258 2.417290 3.253478 15 H 3.468101 3.253720 2.416684 1.074264 2.119832 16 H 4.106084 3.408402 2.571237 1.073961 2.128236 6 7 8 9 10 6 C 0.000000 7 H 2.571112 0.000000 8 H 3.336900 2.425950 0.000000 9 H 2.107012 3.726801 3.135032 0.000000 10 H 1.074266 2.977612 4.018637 3.047875 0.000000 11 H 1.073961 2.552121 3.726179 2.426163 1.808390 12 H 2.416799 1.808482 3.048124 4.021481 2.191551 13 H 4.105307 4.247981 2.426610 3.728852 4.441427 14 H 3.465586 3.761181 3.048037 4.021750 3.368230 15 H 2.707672 4.444140 4.018882 3.047824 2.560595 16 H 3.376490 4.954936 3.723798 2.426402 3.761344 11 12 13 14 15 11 H 0.000000 12 H 2.976728 0.000000 13 H 4.955710 3.761763 0.000000 14 H 4.442217 2.560749 1.808512 0.000000 15 H 3.761243 3.373185 2.975868 2.192346 0.000000 16 H 4.247827 4.444516 2.551037 2.978404 1.808441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071356 1.204897 -0.177589 2 6 0 1.389270 -0.002244 0.414497 3 6 0 1.067447 -1.207607 -0.178984 4 6 0 -1.070803 -1.204848 -0.177847 5 6 0 -1.389581 0.002176 0.413933 6 6 0 -1.067072 1.207541 -0.179222 7 1 0 1.278872 2.121845 0.341557 8 1 0 1.565008 -0.003055 1.476529 9 1 0 -1.570016 0.003291 1.474963 10 1 0 -1.092624 1.281012 -1.250668 11 1 0 -1.273244 2.125901 0.337984 12 1 0 1.098926 1.279943 -1.248860 13 1 0 1.272203 -2.126130 0.338437 14 1 0 1.094174 -1.280801 -1.250412 15 1 0 -1.098171 -1.279577 -1.249160 16 1 0 -1.278829 -2.121922 0.340896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356062 3.7616530 2.3817082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8672515500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_TS_altered_geometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801252 A.U. after 1 cycles NFock= 1 Conv=0.81D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.03D+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 1.69D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.10D-03 6.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-05 1.03D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.96D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-12 3.67D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-14 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.67D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09246 -1.03902 -0.94475 -0.87842 Alpha occ. eigenvalues -- -0.77591 -0.72503 -0.66476 -0.62733 -0.61200 Alpha occ. eigenvalues -- -0.56333 -0.54061 -0.52308 -0.50430 -0.48523 Alpha occ. eigenvalues -- -0.47664 -0.31381 -0.29188 Alpha virt. eigenvalues -- 0.14536 0.17114 0.26440 0.28738 0.30580 Alpha virt. eigenvalues -- 0.31841 0.34074 0.35699 0.37634 0.38699 Alpha virt. eigenvalues -- 0.38930 0.42541 0.43024 0.48096 0.53533 Alpha virt. eigenvalues -- 0.59321 0.63294 0.84116 0.87180 0.96825 Alpha virt. eigenvalues -- 0.96904 0.98626 1.00511 1.01015 1.07032 Alpha virt. eigenvalues -- 1.08318 1.09481 1.13005 1.16182 1.18673 Alpha virt. eigenvalues -- 1.25668 1.25784 1.31734 1.32586 1.32647 Alpha virt. eigenvalues -- 1.36823 1.37298 1.37342 1.40844 1.41349 Alpha virt. eigenvalues -- 1.43857 1.46639 1.47393 1.61253 1.78622 Alpha virt. eigenvalues -- 1.84849 1.86751 1.97407 2.11127 2.63458 Alpha virt. eigenvalues -- 2.69702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342802 0.439276 -0.105948 -0.020029 -0.033102 0.081017 2 C 0.439276 5.282209 0.439192 -0.033156 -0.086283 -0.033151 3 C -0.105948 0.439192 5.342812 0.081084 -0.033135 -0.020049 4 C -0.020029 -0.033156 0.081084 5.342837 0.439131 -0.105994 5 C -0.033102 -0.086283 -0.033135 0.439131 5.282508 0.439274 6 C 0.081017 -0.033151 -0.020049 -0.105994 0.439274 5.342719 7 H 0.392451 -0.044206 0.003252 0.000120 0.000416 -0.009525 8 H -0.043474 0.407747 -0.043462 0.000476 -0.000290 0.000478 9 H 0.000468 -0.000305 0.000475 -0.043354 0.407773 -0.043398 10 H -0.016386 -0.000084 0.000335 0.000920 -0.054316 0.395228 11 H -0.009523 0.000421 0.000121 0.003251 -0.044195 0.392431 12 H 0.395172 -0.054274 0.000904 0.000333 -0.000069 -0.016346 13 H 0.003249 -0.044155 0.392439 -0.009567 0.000416 0.000121 14 H 0.000904 -0.054336 0.395190 -0.016333 -0.000068 0.000335 15 H 0.000331 -0.000083 -0.016366 0.395234 -0.054335 0.000908 16 H 0.000121 0.000422 -0.009519 0.392436 -0.044203 0.003251 7 8 9 10 11 12 1 C 0.392451 -0.043474 0.000468 -0.016386 -0.009523 0.395172 2 C -0.044206 0.407747 -0.000305 -0.000084 0.000421 -0.054274 3 C 0.003252 -0.043462 0.000475 0.000335 0.000121 0.000904 4 C 0.000120 0.000476 -0.043354 0.000920 0.003251 0.000333 5 C 0.000416 -0.000290 0.407773 -0.054316 -0.044195 -0.000069 6 C -0.009525 0.000478 -0.043398 0.395228 0.392431 -0.016346 7 H 0.468340 -0.002370 -0.000007 0.000230 -0.000084 -0.023492 8 H -0.002370 0.469803 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469481 0.002370 -0.002364 -0.000006 10 H 0.000230 -0.000006 0.002370 0.477481 -0.023501 -0.001591 11 H -0.000084 -0.000007 -0.002364 -0.023501 0.468402 0.000228 12 H -0.023492 0.002373 -0.000006 -0.001591 0.000228 0.477438 13 H -0.000059 -0.002365 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000904 0.000331 0.000121 2 C -0.044155 -0.054336 -0.000083 0.000422 3 C 0.392439 0.395190 -0.016366 -0.009519 4 C -0.009567 -0.016333 0.395234 0.392436 5 C 0.000416 -0.000068 -0.054335 -0.044203 6 C 0.000121 0.000335 0.000908 0.003251 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002365 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002365 10 H -0.000004 -0.000070 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001748 -0.000070 -0.000004 13 H 0.468263 -0.023483 0.000227 -0.000085 14 H -0.023483 0.477494 -0.001589 0.000230 15 H 0.000227 -0.001589 0.477415 -0.023495 16 H -0.000085 0.000230 -0.023495 0.468413 Mulliken charges: 1 1 C -0.427329 2 C -0.219234 3 C -0.427326 4 C -0.427391 5 C -0.219521 6 C -0.427300 7 H 0.214967 8 H 0.208694 9 H 0.208836 10 H 0.217680 11 H 0.214913 12 H 0.217686 13 H 0.215039 14 H 0.217644 15 H 0.217750 16 H 0.214893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005324 2 C -0.010540 3 C 0.005357 4 C 0.005251 5 C -0.010685 6 C 0.005293 APT charges: 1 1 C 0.064539 2 C -0.169505 3 C 0.064610 4 C 0.064338 5 C -0.169203 6 C 0.064415 7 H 0.004984 8 H 0.022991 9 H 0.023069 10 H 0.003704 11 H 0.004937 12 H 0.003745 13 H 0.005109 14 H 0.003676 15 H 0.003722 16 H 0.004869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073269 2 C -0.146514 3 C 0.073395 4 C 0.072929 5 C -0.146134 6 C 0.073056 Electronic spatial extent (au): = 587.5561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0025 Y= -0.0001 Z= -0.1588 Tot= 0.1588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8215 YY= -35.7183 ZZ= -36.1438 XY= 0.0134 XZ= -0.0089 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9270 YY= 3.1762 ZZ= 2.7507 XY= 0.0134 XZ= -0.0089 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0340 YYY= -0.0031 ZZZ= -1.4127 XYY= 0.0004 XXY= 0.0026 XXZ= 2.2488 XZZ= -0.0068 YZZ= 0.0015 YYZ= 1.4179 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.8220 YYYY= -307.7103 ZZZZ= -89.1571 XXXY= 0.0934 XXXZ= -0.0714 YYYX= 0.0214 YYYZ= -0.0055 ZZZX= -0.0174 ZZZY= -0.0008 XXYY= -116.4125 XXZZ= -75.9367 YYZZ= -68.2373 XXYZ= 0.0056 YYXZ= -0.0024 ZZXY= 0.0134 N-N= 2.288672515500D+02 E-N=-9.960807981820D+02 KE= 2.312140105292D+02 Exact polarizability: 63.684 0.025 74.202 -0.015 -0.002 50.333 Approx polarizability: 59.526 0.031 74.111 -0.014 -0.003 47.600 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -841.0287 -6.4609 -4.5565 -0.0008 0.0001 0.0009 Low frequencies --- 6.8440 155.2969 382.8630 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2726358 1.1617760 0.3266196 Diagonal vibrational hyperpolarizability: 0.0645164 -0.0194075 0.5527863 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 -- -841.0287 155.2968 382.8630 Red. masses -- 8.4440 2.2238 5.3899 Frc consts -- 3.5190 0.0316 0.4655 IR Inten -- 1.6632 0.0000 0.0603 Raman Activ -- 27.0533 0.1912 41.3863 Depolar (P) -- 0.7500 0.7500 0.1859 Depolar (U) -- 0.8571 0.8571 0.3135 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.28 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.28 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.07 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.6302 442.3622 459.6504 Red. masses -- 4.5482 2.1411 2.1493 Frc consts -- 0.4194 0.2469 0.2675 IR Inten -- 0.0000 12.3719 0.0191 Raman Activ -- 21.0206 18.0404 1.7394 Depolar (P) -- 0.7500 0.7500 0.1325 Depolar (U) -- 0.8571 0.8571 0.2340 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.11 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.04 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.01 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.13 6 6 0.21 -0.16 0.04 -0.08 -0.01 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.11 8 1 0.00 0.17 0.00 0.53 0.00 -0.07 0.48 0.00 -0.16 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.45 0.00 -0.18 10 1 0.22 -0.17 0.04 -0.24 -0.07 -0.09 0.17 0.24 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.03 0.16 12 1 0.22 0.16 -0.04 -0.23 0.06 0.09 -0.19 0.17 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.11 14 1 -0.22 0.17 0.04 -0.23 -0.06 0.09 -0.19 -0.17 0.06 15 1 -0.22 -0.16 -0.04 -0.24 0.07 -0.09 0.17 -0.24 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.03 0.16 7 8 9 A A A Frequencies -- 459.9442 494.5459 858.8611 Red. masses -- 1.7203 1.8148 1.4377 Frc consts -- 0.2144 0.2615 0.6248 IR Inten -- 2.6405 0.0414 0.1575 Raman Activ -- 0.7048 8.1984 5.1560 Depolar (P) -- 0.7313 0.2027 0.7285 Depolar (U) -- 0.8448 0.3371 0.8429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.08 0.02 0.00 -0.03 -0.01 2 6 0.02 0.00 0.13 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.08 0.02 0.00 0.03 -0.01 4 6 -0.02 -0.08 0.02 -0.05 -0.09 0.02 0.00 0.04 -0.02 5 6 0.04 0.00 -0.11 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.08 0.02 -0.05 0.08 0.02 0.00 -0.04 -0.01 7 1 0.03 0.04 -0.29 -0.01 -0.03 0.25 -0.38 -0.03 0.12 8 1 0.10 0.00 0.11 -0.32 0.00 -0.04 -0.22 0.00 0.06 9 1 0.17 0.00 -0.08 0.32 0.00 -0.04 0.24 0.00 0.07 10 1 -0.10 0.34 0.04 -0.12 0.32 0.04 -0.21 0.08 -0.01 11 1 0.04 -0.04 0.26 0.01 -0.03 0.25 0.39 -0.03 0.13 12 1 -0.08 -0.38 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.29 -0.01 0.03 0.25 -0.37 0.03 0.12 14 1 -0.08 0.38 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.10 -0.34 0.04 -0.12 -0.32 0.04 -0.22 -0.08 -0.01 16 1 0.04 0.04 0.26 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.7964 872.3654 886.3841 Red. masses -- 1.2620 1.4587 1.0880 Frc consts -- 0.5574 0.6540 0.5037 IR Inten -- 15.8024 72.5480 7.6210 Raman Activ -- 1.1139 6.1978 0.6353 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.04 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.28 0.06 -0.05 -0.39 0.01 0.04 -0.37 -0.07 0.20 8 1 0.01 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.13 -0.02 0.02 -0.18 0.18 -0.02 11 1 0.29 0.06 -0.05 -0.36 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.38 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 13 1 0.30 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.18 0.18 0.01 15 1 -0.37 -0.12 -0.03 0.11 0.01 0.02 0.18 0.18 0.01 16 1 -0.28 0.06 0.05 -0.38 0.02 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.5848 1085.5147 1105.6990 Red. masses -- 1.2308 1.0416 1.8304 Frc consts -- 0.6987 0.7231 1.3185 IR Inten -- 0.0002 0.0001 2.6279 Raman Activ -- 0.7710 3.8512 7.2863 Depolar (P) -- 0.7500 0.7500 0.0419 Depolar (U) -- 0.8571 0.8571 0.0804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.12 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.5526 1131.0381 1161.0552 Red. masses -- 1.0764 1.9150 1.2604 Frc consts -- 0.7949 1.4433 1.0011 IR Inten -- 0.2037 26.2682 0.1581 Raman Activ -- 0.0001 0.1176 19.1367 Depolar (P) -- 0.7438 0.7491 0.3246 Depolar (U) -- 0.8531 0.8566 0.4902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.35 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.14 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.35 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.16 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.6342 1188.2295 1198.7923 Red. masses -- 1.2203 1.2176 1.2363 Frc consts -- 0.9719 1.0128 1.0468 IR Inten -- 31.6410 0.0053 0.0001 Raman Activ -- 2.9966 5.3446 6.9307 Depolar (P) -- 0.7499 0.1409 0.7500 Depolar (U) -- 0.8571 0.2469 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.36 0.07 0.02 -0.03 0.05 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.43 0.00 -0.03 0.00 -0.02 0.00 10 1 0.10 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.34 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.08 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.36 -0.07 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 14 1 0.08 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.10 0.02 0.03 -0.38 -0.02 -0.02 -0.36 0.02 0.00 16 1 -0.34 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1219.0806 1396.2500 1403.1206 Red. masses -- 1.2708 1.4480 2.0922 Frc consts -- 1.1127 1.6632 2.4268 IR Inten -- 20.3576 3.5452 2.0748 Raman Activ -- 3.2426 7.0676 2.6452 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 2 6 -0.02 0.00 0.01 0.00 0.10 0.00 0.04 0.00 0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 5 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.04 0.00 -0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 8 1 -0.14 0.00 0.02 0.00 0.49 0.00 0.04 0.00 0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.01 -0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 13 1 -0.13 0.05 0.09 -0.12 -0.08 -0.06 0.15 0.07 0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.07 -0.42 -0.07 15 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.06 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.7517 1423.1124 1582.7998 Red. masses -- 1.8739 1.3477 1.3362 Frc consts -- 2.2192 1.6081 1.9723 IR Inten -- 0.1048 0.0004 10.3929 Raman Activ -- 9.9317 8.6912 0.0167 Depolar (P) -- 0.0494 0.7499 0.7500 Depolar (U) -- 0.0941 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 -0.01 0.16 0.00 0.63 0.00 0.00 -0.49 0.00 9 1 -0.01 0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 11 1 -0.11 -0.08 0.06 -0.02 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.11 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.6724 1671.4121 1686.9771 Red. masses -- 1.1989 1.2687 1.5051 Frc consts -- 1.8076 2.0883 2.5236 IR Inten -- 0.0001 0.5842 0.0538 Raman Activ -- 9.2957 3.5618 23.4397 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.07 -0.02 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.07 0.02 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.07 0.02 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.07 -0.02 7 1 0.03 -0.19 0.31 -0.03 0.16 -0.33 -0.06 -0.08 0.27 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 -0.05 0.26 0.03 0.04 -0.32 -0.06 0.09 -0.34 -0.05 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.08 0.27 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.09 -0.34 -0.05 13 1 -0.03 -0.19 -0.31 -0.03 -0.16 -0.33 0.06 -0.08 -0.27 14 1 0.05 -0.26 0.03 0.04 -0.32 0.06 0.09 -0.34 0.05 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.10 -0.34 0.05 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.08 -0.27 31 32 33 A A A Frequencies -- 1687.1773 1747.1366 3301.8959 Red. masses -- 1.2397 2.8483 1.0710 Frc consts -- 2.0792 5.1226 6.8799 IR Inten -- 8.5039 0.0000 0.8130 Raman Activ -- 10.5390 21.7150 21.8257 Depolar (P) -- 0.7500 0.7500 0.7374 Depolar (U) -- 0.8571 0.8571 0.8488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 -0.02 0.12 -0.03 0.00 0.02 -0.01 2 6 -0.02 0.00 -0.03 0.00 -0.22 0.00 -0.01 0.00 -0.05 3 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 -0.02 0.00 4 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 0.02 0.01 5 6 0.02 0.00 -0.03 0.00 0.22 0.00 -0.01 0.00 0.04 6 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 7 1 -0.01 0.16 -0.33 -0.01 0.00 0.20 -0.05 -0.23 -0.14 8 1 0.00 0.00 -0.04 0.00 0.38 0.00 0.11 0.00 0.62 9 1 0.00 0.00 -0.04 0.00 -0.38 0.00 0.08 0.00 -0.44 10 1 -0.07 0.32 0.06 -0.01 0.30 0.07 0.00 0.01 -0.19 11 1 0.01 0.16 -0.33 -0.01 0.00 -0.20 -0.04 0.20 0.12 12 1 0.07 0.32 0.06 -0.02 -0.30 -0.08 0.00 -0.01 0.20 13 1 -0.01 -0.15 -0.33 0.01 0.00 -0.20 -0.05 0.23 -0.13 14 1 0.06 -0.32 0.06 0.01 -0.30 0.07 0.00 0.01 0.19 15 1 -0.07 -0.32 0.06 0.02 0.30 -0.07 0.00 -0.01 -0.18 16 1 0.01 -0.16 -0.33 0.01 0.00 0.20 -0.04 -0.20 0.12 34 35 36 A A A Frequencies -- 3302.6880 3307.2220 3309.1130 Red. masses -- 1.0590 1.0793 1.0774 Frc consts -- 6.8055 6.9553 6.9513 IR Inten -- 0.0011 27.1667 30.8086 Raman Activ -- 27.0847 67.2228 11.1749 Depolar (P) -- 0.7500 0.7037 0.7341 Depolar (U) -- 0.8571 0.8261 0.8467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 0.02 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.02 3 6 0.00 -0.03 -0.02 0.00 0.00 0.01 0.00 -0.02 -0.02 4 6 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 0.01 0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.01 0.00 -0.05 6 6 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.02 7 1 0.05 0.26 0.15 -0.01 -0.06 -0.03 -0.04 -0.20 -0.12 8 1 0.00 0.00 0.01 0.12 0.00 0.67 -0.03 0.00 -0.20 9 1 0.00 0.00 -0.01 -0.09 0.00 0.52 -0.11 0.00 0.63 10 1 0.00 -0.02 0.39 0.00 -0.01 0.20 0.00 0.02 -0.30 11 1 0.05 -0.26 -0.16 0.05 -0.23 -0.13 -0.02 0.09 0.05 12 1 0.00 0.02 -0.39 0.00 0.01 -0.09 0.00 -0.02 0.34 13 1 -0.05 0.26 -0.16 -0.01 0.06 -0.03 -0.04 0.20 -0.12 14 1 0.00 0.02 0.39 0.00 -0.01 -0.08 0.00 0.02 0.35 15 1 0.00 -0.02 -0.40 0.00 0.01 0.20 0.00 -0.02 -0.30 16 1 -0.06 -0.26 0.16 0.05 0.22 -0.13 -0.02 -0.09 0.06 37 38 39 A A A Frequencies -- 3317.3610 3324.5271 3379.5428 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8451 6.9322 7.5033 IR Inten -- 30.9992 1.0640 0.0010 Raman Activ -- 0.2727 362.2891 23.4771 Depolar (P) -- 0.7497 0.0786 0.7500 Depolar (U) -- 0.8569 0.1458 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.06 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.21 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.31 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.37 0.00 0.02 -0.36 0.00 0.03 -0.30 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.33 0.19 14 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 0.02 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.6595 3396.6240 3403.4661 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5200 7.5721 7.6020 IR Inten -- 1.5901 12.6111 40.1057 Raman Activ -- 36.1177 91.8959 97.8338 Depolar (P) -- 0.7500 0.7500 0.6038 Depolar (U) -- 0.8571 0.8571 0.7529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.32 -0.18 0.07 0.32 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.32 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.33 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.90518 479.77343 757.75077 X 1.00000 0.00070 -0.00006 Y -0.00070 1.00000 0.00000 Z 0.00006 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21767 0.18053 0.11430 Rotational constants (GHZ): 4.53561 3.76165 2.38171 1 imaginary frequencies ignored. Zero-point vibrational energy 398765.5 (Joules/Mol) 95.30725 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.44 550.85 569.22 636.46 661.33 (Kelvin) 661.76 711.54 1235.71 1245.69 1255.14 1275.31 1412.28 1561.81 1590.85 1610.78 1627.31 1670.50 1672.77 1709.60 1724.79 1753.98 2008.89 2018.78 2039.83 2047.54 2277.29 2301.57 2404.79 2427.18 2427.47 2513.74 4750.69 4751.83 4758.35 4761.07 4772.94 4783.25 4862.40 4868.33 4886.98 4896.82 Zero-point correction= 0.151882 (Hartree/Particle) Thermal correction to Energy= 0.157508 Thermal correction to Enthalpy= 0.158452 Thermal correction to Gibbs Free Energy= 0.123039 Sum of electronic and zero-point Energies= -231.450919 Sum of electronic and thermal Energies= -231.445293 Sum of electronic and thermal Enthalpies= -231.444349 Sum of electronic and thermal Free Energies= -231.479762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.838 21.551 74.533 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.473 Vibrational 97.060 15.590 8.931 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.507 1.028 Vibration 3 0.762 1.480 0.979 Vibration 4 0.802 1.378 0.819 Vibration 5 0.818 1.340 0.767 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.254701D-56 -56.593970 -130.312432 Total V=0 0.184775D+14 13.266644 30.547577 Vib (Bot) 0.640052D-69 -69.193785 -159.324577 Vib (Bot) 1 0.130366D+01 0.115164 0.265174 Vib (Bot) 2 0.471299D+00 -0.326704 -0.752263 Vib (Bot) 3 0.451949D+00 -0.344911 -0.794186 Vib (Bot) 4 0.390055D+00 -0.408874 -0.941467 Vib (Bot) 5 0.370145D+00 -0.431628 -0.993861 Vib (Bot) 6 0.369819D+00 -0.432011 -0.994743 Vib (Bot) 7 0.333937D+00 -0.476336 -1.096804 Vib (V=0) 0.464333D+01 0.666829 1.535432 Vib (V=0) 1 0.189625D+01 0.277896 0.639880 Vib (V=0) 2 0.118711D+01 0.074492 0.171523 Vib (V=0) 3 0.117399D+01 0.069663 0.160405 Vib (V=0) 4 0.113415D+01 0.054670 0.125881 Vib (V=0) 5 0.112210D+01 0.050031 0.115201 Vib (V=0) 6 0.112190D+01 0.049956 0.115028 Vib (V=0) 7 0.110126D+01 0.041890 0.096455 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136150D+06 5.134018 11.821512 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021640 0.000100221 0.000156204 2 6 -0.000055104 -0.000045405 -0.000039023 3 6 -0.000009868 0.000013114 0.000103776 4 6 0.000134927 -0.000036447 -0.000064438 5 6 -0.000058220 -0.000152187 -0.000316074 6 6 0.000202946 -0.000027002 -0.000069420 7 1 0.000019966 -0.000006377 -0.000010421 8 1 -0.000079804 0.000006035 -0.000050235 9 1 -0.000051021 0.000063673 0.000155543 10 1 -0.000020983 0.000027591 0.000021213 11 1 -0.000001771 0.000012144 0.000024951 12 1 -0.000006956 0.000015927 0.000004431 13 1 -0.000000889 -0.000008108 0.000037790 14 1 0.000001090 0.000016993 -0.000011108 15 1 -0.000056247 0.000025375 0.000050778 16 1 0.000003574 -0.000005546 0.000006033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316074 RMS 0.000079175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142281 RMS 0.000039115 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 --- -0.07819 0.00294 0.00917 0.01561 0.01657 Eigenvalues --- 0.01700 0.03083 0.03119 0.03765 0.03996 Eigenvalues --- 0.04927 0.05004 0.05494 0.05887 0.06446 Eigenvalues --- 0.06459 0.06624 0.06648 0.06926 0.07547 Eigenvalues --- 0.08536 0.08752 0.10182 0.13083 0.13198 Eigenvalues --- 0.14237 0.16312 0.22124 0.38543 0.38611 Eigenvalues --- 0.38966 0.39083 0.39270 0.39605 0.39763 Eigenvalues --- 0.39799 0.39878 0.40181 0.40259 0.47991 Eigenvalues --- 0.48471 0.57747 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R5 R10 1 0.55504 -0.55501 0.15020 -0.15019 -0.15019 R1 D34 D41 D6 D21 1 0.15019 0.11774 0.11751 -0.11733 -0.11722 Angle between quadratic step and forces= 55.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123714 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 -0.00009 0.00000 -0.00030 -0.00030 2.61055 R2 4.04105 0.00014 0.00000 0.00293 0.00293 4.04398 R3 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02944 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61076 -0.00005 0.00000 -0.00021 -0.00021 2.61055 R6 2.03424 -0.00009 0.00000 -0.00020 -0.00020 2.03404 R7 4.04071 0.00012 0.00000 0.00327 0.00327 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03005 0.00001 0.00000 -0.00002 -0.00002 2.03003 R10 2.61079 -0.00001 0.00000 -0.00023 -0.00023 2.61055 R11 2.03006 0.00000 0.00000 -0.00003 -0.00003 2.03003 R12 2.02949 0.00000 0.00000 -0.00005 -0.00005 2.02944 R13 2.61080 -0.00009 0.00000 -0.00025 -0.00025 2.61055 R14 2.03384 0.00005 0.00000 0.00020 0.00020 2.03404 R15 2.03007 0.00000 0.00000 -0.00003 -0.00003 2.03003 R16 2.02949 0.00000 0.00000 -0.00005 -0.00005 2.02944 A1 1.80443 0.00002 0.00000 -0.00001 -0.00001 1.80442 A2 2.08791 0.00000 0.00000 0.00019 0.00019 2.08810 A3 2.07430 0.00000 0.00000 0.00009 0.00009 2.07439 A4 1.76455 -0.00001 0.00000 -0.00049 -0.00049 1.76406 A5 1.59561 -0.00001 0.00000 -0.00049 -0.00049 1.59512 A6 2.00144 0.00001 0.00000 0.00021 0.00021 2.00165 A7 2.12305 0.00008 0.00000 0.00075 0.00074 2.12379 A8 2.04995 -0.00003 0.00000 -0.00005 -0.00005 2.04989 A9 2.05012 -0.00005 0.00000 -0.00023 -0.00023 2.04989 A10 1.80451 -0.00001 0.00000 -0.00009 -0.00009 1.80442 A11 2.08844 -0.00003 0.00000 -0.00034 -0.00034 2.08810 A12 2.07384 0.00002 0.00000 0.00055 0.00055 2.07439 A13 1.76349 0.00005 0.00000 0.00056 0.00056 1.76406 A14 1.59630 -0.00003 0.00000 -0.00117 -0.00117 1.59513 A15 2.00150 0.00000 0.00000 0.00015 0.00015 2.00165 A16 1.80502 0.00000 0.00000 -0.00061 -0.00061 1.80442 A17 1.59566 -0.00004 0.00000 -0.00053 -0.00053 1.59513 A18 1.76487 0.00000 0.00000 -0.00081 -0.00081 1.76406 A19 2.07380 0.00003 0.00000 0.00059 0.00059 2.07439 A20 2.08799 -0.00001 0.00000 0.00011 0.00011 2.08810 A21 2.00133 0.00000 0.00000 0.00032 0.00032 2.00165 A22 2.12289 0.00010 0.00000 0.00090 0.00090 2.12379 A23 2.05089 -0.00009 0.00000 -0.00100 -0.00100 2.04989 A24 2.05047 -0.00003 0.00000 -0.00057 -0.00057 2.04989 A25 1.80496 -0.00003 0.00000 -0.00054 -0.00054 1.80442 A26 1.59543 -0.00001 0.00000 -0.00030 -0.00030 1.59513 A27 1.76467 0.00000 0.00000 -0.00061 -0.00061 1.76406 A28 2.07410 -0.00001 0.00000 0.00029 0.00029 2.07439 A29 2.08803 0.00001 0.00000 0.00007 0.00007 2.08810 A30 2.00124 0.00001 0.00000 0.00041 0.00041 2.00165 D1 1.12963 -0.00003 0.00000 0.00052 0.00052 1.13015 D2 -1.63719 -0.00002 0.00000 -0.00081 -0.00081 -1.63801 D3 3.07195 -0.00003 0.00000 0.00000 0.00000 3.07194 D4 0.30513 -0.00001 0.00000 -0.00134 -0.00134 0.30379 D5 -0.60207 -0.00002 0.00000 0.00108 0.00108 -0.60100 D6 2.91429 -0.00001 0.00000 -0.00025 -0.00025 2.91403 D7 0.00136 -0.00001 0.00000 -0.00136 -0.00136 0.00000 D8 -2.09521 0.00000 0.00000 -0.00148 -0.00148 -2.09669 D9 2.17246 0.00000 0.00000 -0.00176 -0.00176 2.17070 D10 -2.16933 -0.00001 0.00000 -0.00136 -0.00136 -2.17070 D11 2.01728 0.00000 0.00000 -0.00148 -0.00148 2.01580 D12 0.00176 -0.00001 0.00000 -0.00176 -0.00176 0.00000 D13 2.09810 -0.00002 0.00000 -0.00141 -0.00141 2.09669 D14 0.00153 0.00000 0.00000 -0.00153 -0.00153 0.00000 D15 -2.01399 -0.00001 0.00000 -0.00181 -0.00181 -2.01580 D16 -1.13115 0.00005 0.00000 0.00100 0.00100 -1.13015 D17 -3.07247 0.00001 0.00000 0.00052 0.00052 -3.07194 D18 0.60126 0.00002 0.00000 -0.00026 -0.00026 0.60100 D19 1.63563 0.00004 0.00000 0.00237 0.00237 1.63800 D20 -0.30568 0.00000 0.00000 0.00189 0.00189 -0.30379 D21 -2.91514 0.00001 0.00000 0.00111 0.00111 -2.91403 D22 0.00164 0.00000 0.00000 -0.00164 -0.00164 0.00000 D23 2.09797 0.00002 0.00000 -0.00128 -0.00128 2.09669 D24 -2.16953 0.00001 0.00000 -0.00117 -0.00117 -2.17070 D25 2.17251 -0.00002 0.00000 -0.00181 -0.00181 2.17070 D26 -2.01435 0.00000 0.00000 -0.00145 -0.00145 -2.01580 D27 0.00134 -0.00001 0.00000 -0.00134 -0.00134 0.00000 D28 -2.09484 -0.00001 0.00000 -0.00185 -0.00185 -2.09669 D29 0.00150 0.00000 0.00000 -0.00149 -0.00149 0.00000 D30 2.01718 0.00000 0.00000 -0.00138 -0.00138 2.01580 D31 1.12878 -0.00003 0.00000 0.00137 0.00137 1.13015 D32 -1.64154 0.00004 0.00000 0.00354 0.00354 -1.63800 D33 -0.60316 0.00001 0.00000 0.00216 0.00216 -0.60100 D34 2.90970 0.00009 0.00000 0.00434 0.00434 2.91404 D35 3.07196 -0.00004 0.00000 -0.00001 -0.00001 3.07194 D36 0.30164 0.00003 0.00000 0.00216 0.00216 0.30380 D37 -1.13023 0.00005 0.00000 0.00008 0.00008 -1.13015 D38 0.60150 0.00001 0.00000 -0.00051 -0.00051 0.60100 D39 -3.07314 0.00006 0.00000 0.00119 0.00119 -3.07194 D40 1.64017 -0.00003 0.00000 -0.00217 -0.00217 1.63800 D41 -2.91128 -0.00007 0.00000 -0.00276 -0.00276 -2.91404 D42 -0.30273 -0.00002 0.00000 -0.00106 -0.00106 -0.30379 Item Value Threshold Converged? 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004541,0.00003902,0.00000987,-0.00001311,-0.00010378,-0.00013493,0.000 03645,0.00006444,0.00005822,0.00015219,0.00031607,-0.00020295,0.000027 00,0.00006942,-0.00001997,0.00000638,0.00001042,0.00007980,-0.00000603 ,0.00005023,0.00005102,-0.00006367,-0.00015554,0.00002098,-0.00002759, -0.00002121,0.00000177,-0.00001214,-0.00002495,0.00000696,-0.00001593, -0.00000443,0.00000089,0.00000811,-0.00003779,-0.00000109,-0.00001699, 0.00001111,0.00005625,-0.00002537,-0.00005078,-0.00000357,0.00000555,- 0.00000603|||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 14:16:37 2016.