Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.50215 -3.62949 -1.40304 C -1.73541 -2.60511 -1.71123 C -1.88597 -1.21511 -1.14376 C -0.55534 -1.1017 -0.35155 C 0.0443 -2.45343 -0.65166 C 0.26244 -3.39386 0.24288 H -2.3436 -4.60338 -1.82558 H -0.92129 -2.73767 -2.40362 H 0.28473 -2.63488 -1.6856 H 0.03561 -3.24978 1.28339 H 0.67951 -4.34573 -0.02574 H -3.32371 -3.53609 -0.71662 H -1.95077 -0.4524 -1.91351 H -2.75621 -1.11336 -0.50418 H -0.71942 -0.93977 0.70844 H 0.05266 -0.28165 -0.72075 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21006 1.11803 0.33365 C -1.07776 0.34787 0.17497 C -1.57006 -0.06404 -0.97402 C 0.17644 -2.22472 0.66572 C 0.04655 -1.04307 1.23055 C 1.05067 0.07807 1.12288 H 0.08385 2.0339 0.9026 H -1.59854 0.12159 1.09003 H -0.83665 -0.82099 1.80535 H 1.95088 -0.21243 0.59188 H 1.34949 0.46811 2.09088 H 0.66416 1.37943 -0.61618 H -2.48532 -0.62189 -1.03102 H -1.0792 0.14245 -1.90745 H 1.04301 -2.48305 0.08504 H -0.5755 -2.98462 0.76206 Iteration 1 RMS(Cart)= 0.07175367 RMS(Int)= 0.62640546 Iteration 2 RMS(Cart)= 0.04809090 RMS(Int)= 0.62385580 Iteration 3 RMS(Cart)= 0.04613678 RMS(Int)= 0.62421433 Iteration 4 RMS(Cart)= 0.04104311 RMS(Int)= 0.62743616 Iteration 5 RMS(Cart)= 0.03686028 RMS(Int)= 0.63275287 Iteration 6 RMS(Cart)= 0.03351456 RMS(Int)= 0.63900207 Iteration 7 RMS(Cart)= 0.03184538 RMS(Int)= 0.64368838 Iteration 8 RMS(Cart)= 0.00310689 RMS(Int)= 0.64571285 Iteration 9 RMS(Cart)= 0.00124716 RMS(Int)= 0.64646901 Iteration 10 RMS(Cart)= 0.00047088 RMS(Int)= 0.64674927 Iteration 11 RMS(Cart)= 0.00018083 RMS(Int)= 0.64685325 Iteration 12 RMS(Cart)= 0.00007124 RMS(Int)= 0.64689194 Iteration 13 RMS(Cart)= 0.00002907 RMS(Int)= 0.64690640 Iteration 14 RMS(Cart)= 0.00001235 RMS(Int)= 0.64691183 Iteration 15 RMS(Cart)= 0.00000547 RMS(Int)= 0.64691389 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.64691468 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691498 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691510 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691515 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691517 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691517 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691518 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691518 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691518 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691518 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691518 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691518 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6645 0.1822 0.1774 0.9738 2 6.0964 4.5484 -1.5811 -1.5480 0.9791 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6736 -0.1822 -0.1778 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 4.4823 1.5811 1.5480 0.9791 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6736 -0.1822 -0.1778 0.9762 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6645 0.1822 0.1774 0.9738 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1190 1.4261 0.3132 0.3072 0.9808 18 2.1270 2.1096 -0.0797 -0.0173 0.2178 19 2.1262 2.0908 -0.0784 -0.0354 0.4523 20 1.7118 1.7273 0.1145 0.0155 0.1353 21 1.8996 1.9247 0.0304 0.0251 0.8270 22 2.0300 2.0091 -0.0750 -0.0209 0.2782 23 2.1783 2.1784 0.0000 0.0002 24 2.0888 2.0531 -0.0364 -0.0357 0.9810 25 2.0160 2.0516 0.0364 0.0356 0.9784 26 1.7453 1.4391 -0.3132 -0.3062 0.9778 27 1.9676 2.0947 0.0797 0.1271 1.5949 28 1.9695 2.0755 0.0784 0.1061 1.3533 29 1.9408 1.9081 -0.1145 -0.0327 0.2858 30 1.9604 1.9181 -0.0304 -0.0423 1.3901 31 1.8800 1.9460 0.0750 0.0660 0.8805 32 1.7453 1.4391 -0.3132 -0.3062 0.9778 33 1.9604 1.9181 -0.0304 -0.0423 1.3901 34 1.9408 1.9081 -0.1145 -0.0327 0.2858 35 1.9695 2.0755 0.0784 0.1061 1.3533 36 1.9676 2.0947 0.0797 0.1271 1.5949 37 1.8800 1.9460 0.0750 0.0660 0.8805 38 2.1783 2.1784 0.0000 0.0002 39 2.0160 2.0516 0.0364 0.0356 0.9784 40 2.0888 2.0531 -0.0364 -0.0357 0.9810 41 1.1190 1.4261 0.3132 0.3072 0.9808 42 1.8996 1.9247 0.0304 0.0251 0.8270 43 1.7118 1.7273 0.1145 0.0155 0.1353 44 2.1262 2.0908 -0.0784 -0.0354 0.4523 45 2.1270 2.1096 -0.0797 -0.0173 0.2178 46 2.0300 2.0091 -0.0750 -0.0209 0.2782 47 -1.6733 -1.8369 -0.1640 -0.1636 0.9972 48 1.4494 1.2929 -0.1637 -0.1566 0.9565 49 -3.1260 2.7790 2.6727 5.9050 2.2093 50 -0.0033 -0.3745 -0.4685 -0.3712 0.7922 51 0.0191 0.0599 0.0328 0.0408 1.2430 52 -3.1414 -3.0936 0.0332 0.0478 1.4413 53 0.0000 0.0000 0.0000 0.0000 54 2.0417 2.0731 0.0255 0.0314 1.2317 55 -2.1222 -2.0967 0.0200 0.0255 1.2726 56 2.1222 2.0967 -0.0200 -0.0255 1.2726 57 -2.1193 -2.1134 0.0055 0.0059 58 0.0000 0.0000 0.0000 0.0000 59 -2.0417 -2.0731 -0.0255 -0.0314 1.2317 60 0.0000 0.0000 0.0000 0.0000 61 2.1193 2.1134 -0.0055 -0.0059 62 2.0013 1.8434 -0.1640 -0.1580 0.9629 63 -2.2195 -2.5549 2.6727 -0.3354 -0.1255 64 -0.0847 -0.0522 0.0328 0.0325 0.9908 65 -1.1221 -1.2863 -0.1637 -0.1643 1.0036 66 0.9403 0.5986 -0.4685 -0.3417 0.7294 67 3.0750 3.1013 0.0332 0.0262 0.7897 68 0.0000 0.0000 0.0000 0.0000 69 -2.0927 -2.0610 0.0255 0.0317 1.2423 70 2.0821 2.0810 0.0200 -0.0012 -0.0587 71 -2.0821 -2.0810 -0.0200 0.0012 -0.0587 72 2.1084 2.1412 0.0055 0.0328 73 0.0000 0.0000 0.0000 0.0000 74 2.0927 2.0610 -0.0255 -0.0317 1.2423 75 0.0000 0.0000 0.0000 0.0000 76 -2.1084 -2.1412 -0.0055 -0.0328 77 -2.0013 -1.8434 0.1640 0.1580 0.9629 78 1.1221 1.2863 0.1637 0.1643 1.0036 79 0.0847 0.0522 -0.0328 -0.0325 0.9908 80 -3.0750 -3.1013 -0.0332 -0.0262 0.7897 81 2.2195 2.5549 -2.6727 0.3354 -0.1255 82 -0.9403 -0.5986 0.4685 0.3417 0.7294 83 1.6733 1.8369 0.1640 0.1636 0.9972 84 -0.0191 -0.0599 -0.0328 -0.0408 1.2430 85 3.1260 -2.7790 -2.6727 -5.9050 2.2093 86 -1.4494 -1.2929 0.1637 0.1566 0.9565 87 3.1414 3.0936 -0.0332 -0.0478 1.4413 88 0.0033 0.3745 0.4685 0.3712 0.7922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4069 3.2261 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3719 1.5528 3.2261 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7113 64.1121 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8734 121.8675 112.7375 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.7918 121.8227 112.8417 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.9664 98.0785 111.1992 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.2791 108.8385 112.3225 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.114 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.816 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6327 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5481 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4551 100.0 64.1121 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.018 112.7375 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9187 112.8417 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.3243 111.1992 98.0785 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.901 112.3225 108.8385 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.4987 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4551 100.0 64.1121 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.901 112.3225 108.8385 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.3243 111.1992 98.0785 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9187 112.8417 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.018 112.7375 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.4987 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.816 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5481 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6327 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7113 64.1121 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.2791 108.8385 112.3225 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.9664 98.0785 111.1992 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.7918 121.8227 112.8417 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.8734 121.8675 112.7375 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.114 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -105.2442 -95.8716 -114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 74.0763 83.0466 64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 159.2237 -179.1081 127.1653 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -21.4558 -0.1899 -53.876 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 3.43 1.0921 4.854 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -177.2495 -179.9897 -176.1874 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 118.7797 116.9816 119.9012 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -120.1317 -121.5904 -119.2978 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 120.1316 121.5904 119.2978 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -121.0887 -121.4279 -120.801 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -118.7797 -116.9816 -119.9012 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 121.0887 121.4279 120.801 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 105.6189 114.6688 95.8716 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -146.3828 -127.1653 179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -2.9903 -4.854 -1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -73.7021 -64.2899 -83.0466 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 34.2962 53.876 0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 177.6887 176.1874 179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -118.0878 -119.9012 -116.9816 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 119.2305 119.2978 121.5904 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -119.2305 -119.2978 -121.5904 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 122.6818 120.801 121.4279 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 118.0878 119.9012 116.9816 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -122.6818 -120.801 -121.4279 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -105.6189 -114.6688 -95.8716 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 73.7021 64.2899 83.0466 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 2.9903 4.854 1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -177.6887 -176.1874 -179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 146.3828 127.1653 -179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -34.2962 -53.876 -0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 105.2442 95.8716 114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -3.43 -1.0921 -4.854 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -159.2237 179.1081 -127.1653 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -74.0763 -83.0466 -64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 177.2495 179.9897 176.1874 estimate D2E/DX2 ! ! D42 D(9,5,6,11) 21.4558 0.1899 53.876 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184516 -3.700188 -1.123641 2 6 0 -1.709431 -2.501771 -1.694769 3 6 0 -2.211353 -1.212135 -1.400443 4 6 0 -0.178738 -1.038898 -0.190308 5 6 0 0.004794 -2.355670 -0.674190 6 6 0 -0.121909 -3.524395 0.104349 7 1 0 -2.012432 -4.650212 -1.606442 8 1 0 -0.897821 -2.571549 -2.399173 9 1 0 0.249047 -2.473803 -1.716375 10 1 0 -0.321905 -3.445093 1.162405 11 1 0 0.338524 -4.449843 -0.206780 12 1 0 -3.025887 -3.675550 -0.447434 13 1 0 -2.235628 -0.453875 -2.168367 14 1 0 -3.049549 -1.119443 -0.726199 15 1 0 -0.387025 -0.892520 0.858958 16 1 0 0.409215 -0.228459 -0.593737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409999 0.000000 3 C 2.503547 1.414819 0.000000 4 C 3.460740 2.597387 2.371912 0.000000 5 C 2.608220 2.000373 2.597387 1.414819 0.000000 6 C 2.406909 2.608220 3.460740 2.503547 1.409999 7 H 1.079470 2.171500 3.449982 4.290625 3.194248 8 H 2.134570 1.076924 2.137951 2.783017 1.958796 9 H 2.788831 1.958796 2.783017 2.137951 1.076924 10 H 2.959798 3.313387 3.888998 2.764074 2.160245 11 H 2.787176 3.194248 4.290625 3.449982 2.171500 12 H 1.079708 2.160245 2.764074 3.888998 3.313387 13 H 3.410662 2.166807 1.079470 2.913034 3.296798 14 H 2.750725 2.155197 1.079708 2.921510 3.295447 15 H 3.878747 3.295447 2.921510 1.079708 2.155197 16 H 4.365907 3.296798 2.913034 1.079470 2.166807 6 7 8 9 10 6 C 0.000000 7 H 2.787176 0.000000 8 H 2.788831 2.488296 0.000000 9 H 2.134570 3.140561 1.338310 0.000000 10 H 1.079708 3.460738 3.712088 3.091402 0.000000 11 H 1.079470 2.743391 3.140561 2.488296 1.822185 12 H 2.959798 1.822185 3.091402 3.712088 3.155347 13 H 4.365907 4.239672 2.515460 3.233885 4.868651 14 H 3.878747 3.783751 3.088266 3.700739 4.051606 15 H 2.750725 4.779163 3.700739 3.088266 2.571372 16 H 3.410662 5.142163 3.233885 2.515460 3.737019 11 12 13 14 15 11 H 0.000000 12 H 3.460738 0.000000 13 H 5.142163 3.737019 0.000000 14 H 4.779163 2.571372 1.784740 0.000000 15 H 3.783751 4.051607 3.574135 3.106968 0.000000 16 H 4.239672 4.868652 3.086335 3.574135 1.784740 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731998 1.029543 1.203454 2 6 0 0.382852 0.190563 1.000187 3 6 0 0.382852 -1.212007 1.185956 4 6 0 0.382852 -1.212007 -1.185956 5 6 0 0.382852 0.190563 -1.000187 6 6 0 -0.731998 1.029543 -1.203454 7 1 0 -0.605161 2.088251 1.371696 8 1 0 1.299308 0.649137 0.669155 9 1 0 1.299308 0.649137 -0.669155 10 1 0 -1.655364 0.613462 -1.577674 11 1 0 -0.605161 2.088251 -1.371696 12 1 0 -1.655364 0.613462 1.577674 13 1 0 1.271793 -1.709440 1.543167 14 1 0 -0.512812 -1.690001 1.553484 15 1 0 -0.512812 -1.690001 -1.553484 16 1 0 1.271793 -1.709440 -1.543167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3210186 3.9207644 2.3854237 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6553510344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.97D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.439929419 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17382 -11.17358 -11.17310 -11.17243 -11.16905 Alpha occ. eigenvalues -- -11.16819 -1.11058 -1.01776 -0.92897 -0.88008 Alpha occ. eigenvalues -- -0.82000 -0.71529 -0.66652 -0.61307 -0.60521 Alpha occ. eigenvalues -- -0.56925 -0.54028 -0.53877 -0.51154 -0.49114 Alpha occ. eigenvalues -- -0.45365 -0.27207 -0.24856 Alpha virt. eigenvalues -- 0.10727 0.11263 0.24316 0.29486 0.31174 Alpha virt. eigenvalues -- 0.31979 0.34902 0.35040 0.36258 0.36610 Alpha virt. eigenvalues -- 0.37158 0.39929 0.48487 0.50204 0.54435 Alpha virt. eigenvalues -- 0.58011 0.62540 0.82515 0.85924 0.95220 Alpha virt. eigenvalues -- 0.96850 0.98166 1.02396 1.03009 1.04027 Alpha virt. eigenvalues -- 1.04669 1.07232 1.11020 1.16488 1.23108 Alpha virt. eigenvalues -- 1.23351 1.26072 1.26846 1.31678 1.32257 Alpha virt. eigenvalues -- 1.35999 1.36220 1.36976 1.37546 1.38237 Alpha virt. eigenvalues -- 1.45051 1.45673 1.60626 1.62650 1.73063 Alpha virt. eigenvalues -- 1.77814 1.83145 2.06965 2.13515 2.38650 Alpha virt. eigenvalues -- 3.02343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280786 0.497690 -0.074915 -0.004449 -0.064104 -0.008919 2 C 0.497690 5.855100 0.439604 -0.060060 -0.503572 -0.064104 3 C -0.074915 0.439604 5.259114 0.071794 -0.060060 -0.004449 4 C -0.004449 -0.060060 0.071794 5.259114 0.439604 -0.074915 5 C -0.064104 -0.503572 -0.060060 0.439604 5.855100 0.497690 6 C -0.008919 -0.064104 -0.004449 -0.074915 0.497690 5.280786 7 H 0.391554 -0.049179 0.002065 -0.000028 0.000878 -0.001280 8 H -0.044348 0.420245 -0.044155 0.001362 -0.039552 0.001750 9 H 0.001750 -0.039552 0.001362 -0.044155 0.420245 -0.044348 10 H -0.000453 0.001140 0.000110 0.000305 -0.051954 0.396118 11 H -0.001280 0.000878 -0.000028 0.002065 -0.049179 0.391554 12 H 0.396118 -0.051954 0.000305 0.000110 0.001140 -0.000453 13 H 0.002039 -0.048440 0.390934 -0.002170 0.000394 -0.000015 14 H 0.000059 -0.053789 0.394331 -0.001664 0.001310 0.000177 15 H 0.000177 0.001310 -0.001664 0.394331 -0.053789 0.000059 16 H -0.000015 0.000394 -0.002170 0.390934 -0.048440 0.002039 7 8 9 10 11 12 1 C 0.391554 -0.044348 0.001750 -0.000453 -0.001280 0.396118 2 C -0.049179 0.420245 -0.039552 0.001140 0.000878 -0.051954 3 C 0.002065 -0.044155 0.001362 0.000110 -0.000028 0.000305 4 C -0.000028 0.001362 -0.044155 0.000305 0.002065 0.000110 5 C 0.000878 -0.039552 0.420245 -0.051954 -0.049179 0.001140 6 C -0.001280 0.001750 -0.044348 0.396118 0.391554 -0.000453 7 H 0.464630 -0.000881 0.000127 0.000004 -0.000125 -0.023695 8 H -0.000881 0.481933 -0.020666 -0.000069 0.000127 0.001971 9 H 0.000127 -0.020666 0.481933 0.001971 -0.000881 -0.000069 10 H 0.000004 -0.000069 0.001971 0.465575 -0.023695 -0.000149 11 H -0.000125 0.000127 -0.000881 -0.023695 0.464630 0.000004 12 H -0.023695 0.001971 -0.000069 -0.000149 0.000004 0.465575 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 0.002039 0.000059 0.000177 -0.000015 2 C -0.048440 -0.053789 0.001310 0.000394 3 C 0.390934 0.394331 -0.001664 -0.002170 4 C -0.002170 -0.001664 0.394331 0.390934 5 C 0.000394 0.001310 -0.053789 -0.048440 6 C -0.000015 0.000177 0.000059 0.002039 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 0.473284 -0.028541 0.000009 -0.000111 14 H -0.028541 0.476682 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476682 -0.028541 16 H -0.000111 0.000009 -0.028541 0.473284 Mulliken charges: 1 1 C -0.371690 2 C -0.345711 3 C -0.372178 4 C -0.372178 5 C -0.345711 6 C -0.371690 7 H 0.215957 8 H 0.241855 9 H 0.241855 10 H 0.209534 11 H 0.215957 12 H 0.209534 13 H 0.214345 14 H 0.207888 15 H 0.207888 16 H 0.214345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053801 2 C -0.103857 3 C 0.050055 4 C 0.050055 5 C -0.103857 6 C 0.053801 Electronic spatial extent (au): = 591.8551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2052 Y= 0.2851 Z= 0.0000 Tot= 0.3513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6293 YY= -36.9711 ZZ= -43.0883 XY= 0.0626 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2669 YY= 1.9251 ZZ= -4.1920 XY= 0.0626 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9243 YYY= 4.8909 ZZZ= 0.0000 XYY= 0.2774 XXY= -1.3226 XXZ= 0.0000 XZZ= -4.3711 YZZ= -4.6354 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.2619 YYYY= -283.9323 ZZZZ= -412.4639 XXXY= 48.8000 XXXZ= 0.0000 YYYX= 46.5026 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6864 XXZZ= -79.6103 YYZZ= -99.6367 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.9933 N-N= 2.286553510344D+02 E-N=-9.952591845779D+02 KE= 2.310944672707D+02 Symmetry A' KE= 1.150306462007D+02 Symmetry A" KE= 1.160638210700D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003481998 0.048926884 -0.033497689 2 6 -0.154467189 -0.033142718 -0.056374262 3 6 0.004385319 -0.030358489 -0.002933637 4 6 0.004309915 -0.030364915 -0.002978529 5 6 0.125847973 -0.009251832 0.110513805 6 6 0.024798741 0.051337213 -0.016660506 7 1 0.011197175 0.004599308 0.006758564 8 1 -0.049928192 -0.003127658 -0.020554166 9 1 0.041767674 0.004687458 0.034037765 10 1 -0.004948556 0.001535301 -0.005715779 11 1 -0.011734096 0.002644907 -0.006893767 12 1 0.007125391 0.002564347 0.001472551 13 1 0.018115521 0.000756540 0.005518503 14 1 0.007121133 -0.003849075 0.004392729 15 1 -0.006697213 -0.005026794 -0.003834143 16 1 -0.013411597 -0.001930474 -0.013251440 ------------------------------------------------------------------- Cartesian Forces: Max 0.154467189 RMS 0.038856021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105135433 RMS 0.031819385 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00753 0.01811 0.01925 0.01925 0.03304 Eigenvalues --- 0.03358 0.03873 0.04297 0.05171 0.05189 Eigenvalues --- 0.05214 0.05317 0.05655 0.06086 0.07337 Eigenvalues --- 0.07616 0.07683 0.08000 0.08241 0.08803 Eigenvalues --- 0.08816 0.10244 0.10367 0.12375 0.15991 Eigenvalues --- 0.15999 0.17496 0.21965 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.38791 0.41461 Eigenvalues --- 0.42611 0.437561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D15 D11 D12 1 0.22669 0.22560 0.22333 0.22333 0.22106 D26 D30 D27 D23 D28 1 0.22001 0.22001 0.21333 0.19994 0.19994 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06663 -0.06663 0.01840 0.05655 2 R2 -0.57842 0.57842 0.00000 0.01811 3 R3 0.00421 -0.00421 -0.02525 0.01925 4 R4 0.00350 -0.00350 0.00000 0.01925 5 R5 -0.06664 0.06664 0.00000 0.03304 6 R6 0.00000 0.00000 0.06481 0.03358 7 R7 0.57842 -0.57842 0.00000 0.03873 8 R8 -0.00421 0.00421 0.06597 0.04297 9 R9 -0.00350 0.00350 -0.00974 0.05171 10 R10 -0.06664 0.06664 0.00000 0.05189 11 R11 -0.00350 0.00350 0.00000 0.05214 12 R12 -0.00421 0.00421 0.00340 0.05317 13 R13 0.06663 -0.06663 0.00000 0.00753 14 R14 0.00000 0.00000 -0.00404 0.06086 15 R15 0.00350 -0.00350 0.00000 0.07337 16 R16 0.00421 -0.00421 0.00812 0.07616 17 A1 0.11297 -0.11297 -0.00333 0.07683 18 A2 -0.01869 0.01869 0.00000 0.08000 19 A3 -0.02509 0.02509 -0.00125 0.08241 20 A4 0.03633 -0.03633 0.00312 0.08803 21 A5 0.00806 -0.00806 0.00000 0.08816 22 A6 -0.02088 0.02088 0.00000 0.10244 23 A7 0.00007 -0.00007 -0.07512 0.10367 24 A8 -0.01329 0.01329 0.00000 0.12375 25 A9 0.01323 -0.01323 0.00049 0.15991 26 A10 -0.11278 0.11278 0.00000 0.15999 27 A11 0.03854 -0.03854 0.00000 0.17496 28 A12 0.02994 -0.02994 0.05037 0.21965 29 A13 -0.03848 0.03848 0.00077 0.36028 30 A14 -0.00913 0.00913 0.00000 0.36030 31 A15 0.02870 -0.02870 -0.00384 0.36030 32 A16 -0.11278 0.11278 0.00000 0.36030 33 A17 -0.00913 0.00913 0.00068 0.36056 34 A18 -0.03848 0.03848 0.00000 0.36058 35 A19 0.02994 -0.02994 -0.00454 0.36058 36 A20 0.03854 -0.03854 0.00000 0.36058 37 A21 0.02870 -0.02870 -0.00235 0.36369 38 A22 0.00007 -0.00007 -0.01679 0.36369 39 A23 0.01323 -0.01323 0.00000 0.38791 40 A24 -0.01329 0.01329 0.00000 0.41461 41 A25 0.11297 -0.11297 -0.00949 0.42611 42 A26 0.00806 -0.00806 -0.06475 0.43756 43 A27 0.03633 -0.03633 0.000001000.00000 44 A28 -0.02509 0.02509 0.000001000.00000 45 A29 -0.01869 0.01869 0.000001000.00000 46 A30 -0.02088 0.02088 0.000001000.00000 47 D1 -0.05675 0.05675 0.000001000.00000 48 D2 -0.05631 0.05631 0.000001000.00000 49 D3 -0.16712 0.16712 0.000001000.00000 50 D4 -0.16668 0.16668 0.000001000.00000 51 D5 0.01426 -0.01426 0.000001000.00000 52 D6 0.01470 -0.01470 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01212 -0.01212 0.000001000.00000 55 D9 0.01071 -0.01071 0.000001000.00000 56 D10 -0.01071 0.01071 0.000001000.00000 57 D11 0.00141 -0.00141 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01212 0.01212 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00141 0.00141 0.000001000.00000 62 D16 -0.05698 0.05698 0.000001000.00000 63 D17 -0.16325 0.16325 0.000001000.00000 64 D18 0.01278 -0.01278 0.000001000.00000 65 D19 -0.05726 0.05726 0.000001000.00000 66 D20 -0.16353 0.16353 0.000001000.00000 67 D21 0.01251 -0.01251 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00683 -0.00683 0.000001000.00000 70 D24 0.00220 -0.00220 0.000001000.00000 71 D25 -0.00220 0.00220 0.000001000.00000 72 D26 0.00463 -0.00463 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00683 0.00683 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00463 0.00463 0.000001000.00000 77 D31 0.05698 -0.05698 0.000001000.00000 78 D32 0.05726 -0.05726 0.000001000.00000 79 D33 -0.01278 0.01278 0.000001000.00000 80 D34 -0.01251 0.01251 0.000001000.00000 81 D35 0.16325 -0.16325 0.000001000.00000 82 D36 0.16353 -0.16353 0.000001000.00000 83 D37 0.05675 -0.05675 0.000001000.00000 84 D38 -0.01426 0.01426 0.000001000.00000 85 D39 0.16712 -0.16712 0.000001000.00000 86 D40 0.05631 -0.05631 0.000001000.00000 87 D41 -0.01470 0.01470 0.000001000.00000 88 D42 0.16668 -0.16668 0.000001000.00000 RFO step: Lambda0=6.201613102D-02 Lambda=-1.07811402D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03353760 RMS(Int)= 0.00288712 Iteration 2 RMS(Cart)= 0.00407702 RMS(Int)= 0.00026936 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026935 ClnCor: largest displacement from symmetrization is 1.95D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66451 -0.07806 0.00000 0.01560 0.01560 2.68012 R2 4.54840 0.10514 0.00000 -0.16478 -0.16485 4.38355 R3 2.03990 -0.00529 0.00000 0.00087 0.00087 2.04077 R4 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04106 R5 2.67362 -0.05025 0.00000 -0.02750 -0.02751 2.64611 R6 2.03509 -0.02398 0.00000 -0.00257 -0.00257 2.03252 R7 4.48226 0.08149 0.00000 0.22733 0.22740 4.70966 R8 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R9 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R10 2.67362 -0.05025 0.00000 -0.02750 -0.02751 2.64611 R11 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R12 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R13 2.66451 -0.07806 0.00000 0.01560 0.01560 2.68012 R14 2.03509 -0.02398 0.00000 -0.00257 -0.00257 2.03252 R15 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04106 R16 2.03990 -0.00529 0.00000 0.00087 0.00087 2.04077 A1 1.42613 0.03641 0.00000 0.04861 0.04852 1.47465 A2 2.10964 -0.00266 0.00000 -0.00718 -0.00830 2.10134 A3 2.09076 -0.00643 0.00000 -0.00996 -0.01034 2.08043 A4 1.72729 0.01322 0.00000 0.01540 0.01574 1.74303 A5 1.92473 -0.04803 0.00000 -0.00799 -0.00790 1.91683 A6 2.00912 0.00783 0.00000 -0.00599 -0.00636 2.00276 A7 2.17845 0.04640 0.00000 0.00589 0.00590 2.18435 A8 2.05308 -0.02363 0.00000 -0.00760 -0.00761 2.04546 A9 2.05160 -0.02302 0.00000 0.00163 0.00161 2.05321 A10 1.43911 0.04243 0.00000 -0.02782 -0.02785 1.41127 A11 2.09471 -0.00829 0.00000 0.01174 0.01119 2.10590 A12 2.07552 -0.00937 0.00000 0.00830 0.00770 2.08323 A13 1.90807 0.00815 0.00000 -0.01193 -0.01180 1.89627 A14 1.91813 -0.04770 0.00000 -0.01381 -0.01367 1.90447 A15 1.94602 0.01426 0.00000 0.01219 0.01175 1.95777 A16 1.43911 0.04243 0.00000 -0.02782 -0.02785 1.41127 A17 1.91813 -0.04770 0.00000 -0.01381 -0.01367 1.90447 A18 1.90807 0.00815 0.00000 -0.01193 -0.01180 1.89627 A19 2.07552 -0.00937 0.00000 0.00830 0.00770 2.08323 A20 2.09471 -0.00829 0.00000 0.01174 0.01119 2.10590 A21 1.94602 0.01426 0.00000 0.01219 0.01175 1.95777 A22 2.17845 0.04640 0.00000 0.00589 0.00590 2.18435 A23 2.05160 -0.02302 0.00000 0.00163 0.00161 2.05321 A24 2.05308 -0.02363 0.00000 -0.00760 -0.00761 2.04546 A25 1.42613 0.03641 0.00000 0.04861 0.04852 1.47465 A26 1.92473 -0.04803 0.00000 -0.00799 -0.00790 1.91683 A27 1.72729 0.01322 0.00000 0.01540 0.01574 1.74303 A28 2.09076 -0.00643 0.00000 -0.00996 -0.01034 2.08043 A29 2.10964 -0.00266 0.00000 -0.00718 -0.00830 2.10134 A30 2.00912 0.00783 0.00000 -0.00599 -0.00636 2.00276 D1 -1.83686 0.06555 0.00000 -0.00023 -0.00018 -1.83704 D2 1.29288 0.03892 0.00000 -0.00822 -0.00818 1.28469 D3 2.77898 0.02852 0.00000 -0.04737 -0.04716 2.73182 D4 -0.37447 0.00189 0.00000 -0.05537 -0.05516 -0.42963 D5 0.05986 0.03013 0.00000 0.01715 0.01703 0.07690 D6 -3.09359 0.00350 0.00000 0.00915 0.00903 -3.08455 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.07310 0.00381 0.00000 0.00569 0.00547 2.07856 D9 -2.09669 0.00015 0.00000 0.00371 0.00321 -2.09348 D10 2.09669 -0.00015 0.00000 -0.00371 -0.00321 2.09348 D11 -2.11340 0.00366 0.00000 0.00198 0.00225 -2.11114 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.07310 -0.00381 0.00000 -0.00569 -0.00547 -2.07856 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.11340 -0.00366 0.00000 -0.00198 -0.00225 2.11114 D16 1.84340 -0.06277 0.00000 -0.03829 -0.03823 1.80517 D17 -2.55486 -0.02980 0.00000 -0.06722 -0.06740 -2.62226 D18 -0.05219 -0.03063 0.00000 -0.00791 -0.00777 -0.05996 D19 -1.28634 -0.03615 0.00000 -0.03024 -0.03014 -1.31649 D20 0.59858 -0.00318 0.00000 -0.05917 -0.05931 0.53927 D21 3.10125 -0.00402 0.00000 0.00014 0.00032 3.10157 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.06102 -0.00238 0.00000 0.00121 0.00114 -2.05988 D24 2.08096 0.00547 0.00000 0.00281 0.00285 2.08382 D25 -2.08096 -0.00547 0.00000 -0.00281 -0.00285 -2.08382 D26 2.14120 -0.00785 0.00000 -0.00159 -0.00172 2.13949 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.06102 0.00238 0.00000 -0.00121 -0.00114 2.05988 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.14120 0.00785 0.00000 0.00159 0.00172 -2.13949 D31 -1.84340 0.06277 0.00000 0.03829 0.03823 -1.80517 D32 1.28634 0.03615 0.00000 0.03024 0.03014 1.31649 D33 0.05219 0.03063 0.00000 0.00791 0.00777 0.05996 D34 -3.10125 0.00402 0.00000 -0.00014 -0.00032 -3.10157 D35 2.55486 0.02980 0.00000 0.06722 0.06740 2.62226 D36 -0.59858 0.00318 0.00000 0.05917 0.05931 -0.53927 D37 1.83686 -0.06555 0.00000 0.00023 0.00018 1.83704 D38 -0.05986 -0.03013 0.00000 -0.01715 -0.01703 -0.07690 D39 -2.77898 -0.02852 0.00000 0.04737 0.04716 -2.73182 D40 -1.29288 -0.03892 0.00000 0.00822 0.00818 -1.28469 D41 3.09359 -0.00350 0.00000 -0.00915 -0.00903 3.08455 D42 0.37447 -0.00189 0.00000 0.05537 0.05516 0.42963 Item Value Threshold Converged? Maximum Force 0.105135 0.000450 NO RMS Force 0.031819 0.000300 NO Maximum Displacement 0.105082 0.001800 NO RMS Displacement 0.036408 0.001200 NO Predicted change in Energy=-1.206981D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.150429 -3.699971 -1.095436 2 6 0 -1.729928 -2.491828 -1.707824 3 6 0 -2.258866 -1.223937 -1.436877 4 6 0 -0.123131 -1.041912 -0.165348 5 6 0 0.024572 -2.342294 -0.663267 6 6 0 -0.162577 -3.530549 0.088048 7 1 0 -1.991610 -4.647100 -1.589373 8 1 0 -0.929665 -2.556090 -2.423566 9 1 0 0.283368 -2.452705 -1.701376 10 1 0 -0.370770 -3.458127 1.145397 11 1 0 0.313449 -4.450643 -0.217036 12 1 0 -2.986478 -3.681060 -0.411888 13 1 0 -2.273290 -0.459939 -2.197955 14 1 0 -3.087054 -1.131676 -0.751597 15 1 0 -0.345705 -0.898035 0.880490 16 1 0 0.453499 -0.227539 -0.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418256 0.000000 3 C 2.501816 1.400262 0.000000 4 C 3.469911 2.657684 2.492245 0.000000 5 C 2.600132 2.047372 2.657684 1.400262 0.000000 6 C 2.319676 2.600132 3.469911 2.501816 1.418256 7 H 1.079931 2.174329 3.436965 4.303074 3.199187 8 H 2.136038 1.075564 2.124844 2.835980 2.013686 9 H 2.801108 2.013686 2.835980 2.124844 1.075564 10 H 2.871761 3.304832 3.901877 2.759977 2.161629 11 H 2.721358 3.199187 4.303074 3.436965 2.174329 12 H 1.080081 2.161629 2.759977 3.901877 3.304832 13 H 3.424682 2.159639 1.078490 3.015521 3.343456 14 H 2.755292 2.146200 1.078896 3.022679 3.340003 15 H 3.874553 3.340003 3.022679 1.078896 2.146200 16 H 4.371449 3.343456 3.015521 1.078490 2.159639 6 7 8 9 10 6 C 0.000000 7 H 2.721358 0.000000 8 H 2.801108 2.489163 0.000000 9 H 2.136038 3.162822 1.415520 0.000000 10 H 1.080081 3.394075 3.723376 3.089156 0.000000 11 H 1.079931 2.689833 3.162822 2.489163 1.819194 12 H 2.871761 1.819194 3.089156 3.723376 3.052338 13 H 4.371449 4.240523 2.500015 3.279360 4.877162 14 H 3.874553 3.776251 3.078760 3.742585 4.048353 15 H 2.755292 4.781707 3.742585 3.078760 2.573883 16 H 3.424682 5.151793 3.279360 2.500015 3.751572 11 12 13 14 15 11 H 0.000000 12 H 3.394075 0.000000 13 H 5.151793 3.751572 0.000000 14 H 4.781707 2.573883 1.790361 0.000000 15 H 3.776251 4.048353 3.658460 3.198952 0.000000 16 H 4.240523 4.877162 3.181960 3.658460 1.790361 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740528 1.029440 1.159838 2 6 0 0.387347 0.180434 1.023686 3 6 0 0.387347 -1.202047 1.246123 4 6 0 0.387347 -1.202047 -1.246123 5 6 0 0.387347 0.180434 -1.023686 6 6 0 -0.740528 1.029440 -1.159838 7 1 0 -0.610443 2.085411 1.344916 8 1 0 1.309520 0.634995 0.707760 9 1 0 1.309520 0.634995 -0.707760 10 1 0 -1.669201 0.617199 -1.526169 11 1 0 -0.610443 2.085411 -1.344916 12 1 0 -1.669201 0.617199 1.526169 13 1 0 1.277666 -1.703591 1.590980 14 1 0 -0.512533 -1.680978 1.599476 15 1 0 -0.512533 -1.680978 -1.599476 16 1 0 1.277666 -1.703591 -1.590980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3272553 3.8478320 2.3607704 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9474903833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001102 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.461894439 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018037131 0.026963123 -0.000024160 2 6 -0.137689539 0.010636123 -0.053873850 3 6 -0.013152172 -0.054517099 -0.023207472 4 6 0.033282421 -0.050559541 0.004437766 5 6 0.110317115 0.031773398 0.093779067 6 6 -0.011808710 0.024419402 -0.017793141 7 1 0.007536816 0.005866352 0.003427624 8 1 -0.040482031 -0.003039289 -0.017431046 9 1 0.034597933 0.003359676 0.027268464 10 1 -0.003366426 0.001595775 -0.005769250 11 1 -0.007264308 0.004604872 -0.005384354 12 1 0.006422978 0.002430113 0.000058956 13 1 0.020604930 0.003143273 0.007488677 14 1 0.006782373 -0.002727624 0.005009935 15 1 -0.007218505 -0.003920900 -0.003325610 16 1 -0.016600006 -0.000027654 -0.014661604 ------------------------------------------------------------------- Cartesian Forces: Max 0.137689539 RMS 0.034988703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089662787 RMS 0.027213753 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 --- -0.15694 0.00741 0.01817 0.01925 0.01996 Eigenvalues --- 0.03308 0.03659 0.03956 0.05036 0.05042 Eigenvalues --- 0.05211 0.05465 0.05559 0.05948 0.07365 Eigenvalues --- 0.07678 0.07767 0.07940 0.08147 0.08522 Eigenvalues --- 0.08683 0.10272 0.10900 0.12307 0.15977 Eigenvalues --- 0.15997 0.17544 0.21753 0.35959 0.36030 Eigenvalues --- 0.36030 0.36030 0.36037 0.36056 0.36058 Eigenvalues --- 0.36058 0.36076 0.36369 0.37020 0.38898 Eigenvalues --- 0.41449 0.436511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D42 1 0.57165 -0.56959 -0.17238 0.17238 -0.17223 D4 D17 D35 D20 D36 1 0.17223 0.17159 -0.17159 0.17147 -0.17147 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06597 -0.06597 -0.02680 -0.15694 2 R2 -0.57165 0.57165 0.00000 0.00741 3 R3 0.00415 -0.00415 0.00000 0.01817 4 R4 0.00345 -0.00345 0.00000 0.01925 5 R5 -0.06567 0.06567 -0.00908 0.01996 6 R6 0.00008 -0.00008 0.00000 0.03308 7 R7 0.56959 -0.56959 -0.02185 0.03659 8 R8 -0.00412 0.00412 0.00000 0.03956 9 R9 -0.00342 0.00342 0.02187 0.05036 10 R10 -0.06567 0.06567 0.00000 0.05042 11 R11 -0.00342 0.00342 0.05635 0.05211 12 R12 -0.00412 0.00412 0.00000 0.05465 13 R13 0.06597 -0.06597 0.02800 0.05559 14 R14 0.00008 -0.00008 0.00216 0.05948 15 R15 0.00345 -0.00345 0.00000 0.07365 16 R16 0.00415 -0.00415 0.00135 0.07678 17 A1 0.11095 -0.11095 -0.00517 0.07767 18 A2 -0.02453 0.02453 0.00000 0.07940 19 A3 -0.02794 0.02794 -0.00462 0.08147 20 A4 0.04452 -0.04452 -0.00318 0.08522 21 A5 0.00866 -0.00866 0.00000 0.08683 22 A6 -0.02495 0.02495 0.00000 0.10272 23 A7 -0.00041 0.00041 -0.07456 0.10900 24 A8 -0.01285 0.01285 0.00000 0.12307 25 A9 0.01326 -0.01326 0.00113 0.15977 26 A10 -0.11154 0.11154 0.00000 0.15997 27 A11 0.03473 -0.03473 0.00000 0.17544 28 A12 0.02687 -0.02687 0.04064 0.21753 29 A13 -0.04508 0.04508 0.00171 0.35959 30 A14 -0.00753 0.00753 0.00000 0.36030 31 A15 0.02888 -0.02888 0.00000 0.36030 32 A16 -0.11154 0.11154 -0.00314 0.36030 33 A17 -0.00753 0.00753 -0.00095 0.36037 34 A18 -0.04508 0.04508 -0.00150 0.36056 35 A19 0.02687 -0.02687 0.00000 0.36058 36 A20 0.03473 -0.03473 0.00000 0.36058 37 A21 0.02888 -0.02888 -0.00599 0.36076 38 A22 -0.00041 0.00041 0.00000 0.36369 39 A23 0.01326 -0.01326 -0.02028 0.37020 40 A24 -0.01285 0.01285 0.00000 0.38898 41 A25 0.11095 -0.11095 0.00000 0.41449 42 A26 0.00866 -0.00866 -0.05810 0.43651 43 A27 0.04452 -0.04452 0.000001000.00000 44 A28 -0.02794 0.02794 0.000001000.00000 45 A29 -0.02453 0.02453 0.000001000.00000 46 A30 -0.02495 0.02495 0.000001000.00000 47 D1 -0.05624 0.05624 0.000001000.00000 48 D2 -0.05609 0.05609 0.000001000.00000 49 D3 -0.17238 0.17238 0.000001000.00000 50 D4 -0.17223 0.17223 0.000001000.00000 51 D5 0.01303 -0.01303 0.000001000.00000 52 D6 0.01318 -0.01318 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01080 -0.01080 0.000001000.00000 55 D9 0.00929 -0.00929 0.000001000.00000 56 D10 -0.00929 0.00929 0.000001000.00000 57 D11 0.00151 -0.00151 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01080 0.01080 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00151 0.00151 0.000001000.00000 62 D16 -0.05575 0.05575 0.000001000.00000 63 D17 -0.17159 0.17159 0.000001000.00000 64 D18 0.01295 -0.01295 0.000001000.00000 65 D19 -0.05563 0.05563 0.000001000.00000 66 D20 -0.17147 0.17147 0.000001000.00000 67 D21 0.01308 -0.01308 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00583 -0.00583 0.000001000.00000 70 D24 0.00332 -0.00332 0.000001000.00000 71 D25 -0.00332 0.00332 0.000001000.00000 72 D26 0.00251 -0.00251 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00583 0.00583 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00251 0.00251 0.000001000.00000 77 D31 0.05575 -0.05575 0.000001000.00000 78 D32 0.05563 -0.05563 0.000001000.00000 79 D33 -0.01295 0.01295 0.000001000.00000 80 D34 -0.01308 0.01308 0.000001000.00000 81 D35 0.17159 -0.17159 0.000001000.00000 82 D36 0.17147 -0.17147 0.000001000.00000 83 D37 0.05624 -0.05624 0.000001000.00000 84 D38 -0.01303 0.01303 0.000001000.00000 85 D39 0.17238 -0.17238 0.000001000.00000 86 D40 0.05609 -0.05609 0.000001000.00000 87 D41 -0.01318 0.01318 0.000001000.00000 88 D42 0.17223 -0.17223 0.000001000.00000 RFO step: Lambda0=4.449471645D-03 Lambda=-8.09120520D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06941513 RMS(Int)= 0.00300414 Iteration 2 RMS(Cart)= 0.00401149 RMS(Int)= 0.00043844 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043841 ClnCor: largest displacement from symmetrization is 2.59D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68012 -0.04420 0.00000 -0.03197 -0.03197 2.64815 R2 4.38355 0.06430 0.00000 0.21766 0.21766 4.60121 R3 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 R4 2.04106 -0.00489 0.00000 -0.00355 -0.00355 2.03751 R5 2.64611 -0.07068 0.00000 -0.03158 -0.03158 2.61453 R6 2.03252 -0.01834 0.00000 -0.01172 -0.01172 2.02081 R7 4.70966 0.08966 0.00000 0.09723 0.09722 4.80688 R8 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R9 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R10 2.64611 -0.07068 0.00000 -0.03158 -0.03158 2.61453 R11 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R12 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R13 2.68012 -0.04420 0.00000 -0.03197 -0.03197 2.64815 R14 2.03252 -0.01834 0.00000 -0.01172 -0.01172 2.02081 R15 2.04106 -0.00489 0.00000 -0.00355 -0.00355 2.03751 R16 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 A1 1.47465 0.03639 0.00000 0.04229 0.04158 1.51623 A2 2.10134 -0.00434 0.00000 -0.00256 -0.00293 2.09841 A3 2.08043 -0.00644 0.00000 -0.00531 -0.00449 2.07594 A4 1.74303 0.00998 0.00000 0.00754 0.00783 1.75086 A5 1.91683 -0.04089 0.00000 -0.05621 -0.05611 1.86072 A6 2.00276 0.00756 0.00000 0.01024 0.00993 2.01269 A7 2.18435 0.03573 0.00000 0.02624 0.02610 2.21045 A8 2.04546 -0.01698 0.00000 -0.01050 -0.01085 2.03462 A9 2.05321 -0.01913 0.00000 -0.01649 -0.01683 2.03638 A10 1.41127 0.02963 0.00000 0.06548 0.06481 1.47608 A11 2.10590 -0.00472 0.00000 -0.00999 -0.01094 2.09496 A12 2.08323 -0.00612 0.00000 -0.01092 -0.00972 2.07350 A13 1.89627 0.00716 0.00000 0.01047 0.01091 1.90718 A14 1.90447 -0.04110 0.00000 -0.05519 -0.05513 1.84934 A15 1.95777 0.01197 0.00000 0.00846 0.00808 1.96584 A16 1.41127 0.02963 0.00000 0.06548 0.06481 1.47608 A17 1.90447 -0.04110 0.00000 -0.05519 -0.05513 1.84934 A18 1.89627 0.00716 0.00000 0.01047 0.01091 1.90718 A19 2.08323 -0.00612 0.00000 -0.01092 -0.00972 2.07350 A20 2.10590 -0.00472 0.00000 -0.00999 -0.01094 2.09496 A21 1.95777 0.01197 0.00000 0.00846 0.00808 1.96584 A22 2.18435 0.03573 0.00000 0.02624 0.02610 2.21045 A23 2.05321 -0.01913 0.00000 -0.01649 -0.01683 2.03638 A24 2.04546 -0.01698 0.00000 -0.01050 -0.01085 2.03462 A25 1.47465 0.03639 0.00000 0.04229 0.04158 1.51623 A26 1.91683 -0.04089 0.00000 -0.05621 -0.05611 1.86072 A27 1.74303 0.00998 0.00000 0.00754 0.00783 1.75086 A28 2.08043 -0.00644 0.00000 -0.00531 -0.00449 2.07594 A29 2.10134 -0.00434 0.00000 -0.00256 -0.00293 2.09841 A30 2.00276 0.00756 0.00000 0.01024 0.00993 2.01269 D1 -1.83704 0.05434 0.00000 0.10666 0.10687 -1.73017 D2 1.28469 0.03033 0.00000 0.06103 0.06099 1.34569 D3 2.73182 0.02165 0.00000 0.07341 0.07373 2.80554 D4 -0.42963 -0.00236 0.00000 0.02778 0.02785 -0.40178 D5 0.07690 0.02704 0.00000 0.06516 0.06523 0.14213 D6 -3.08455 0.00303 0.00000 0.01953 0.01935 -3.06520 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.07856 0.00250 0.00000 0.00444 0.00371 2.08227 D9 -2.09348 -0.00076 0.00000 -0.00346 -0.00388 -2.09736 D10 2.09348 0.00076 0.00000 0.00346 0.00388 2.09736 D11 -2.11114 0.00326 0.00000 0.00790 0.00758 -2.10356 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.07856 -0.00250 0.00000 -0.00444 -0.00371 -2.08227 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.11114 -0.00326 0.00000 -0.00790 -0.00758 2.10356 D16 1.80517 -0.05680 0.00000 -0.09478 -0.09495 1.71022 D17 -2.62226 -0.03160 0.00000 -0.04531 -0.04566 -2.66792 D18 -0.05996 -0.02560 0.00000 -0.06673 -0.06669 -0.12665 D19 -1.31649 -0.03272 0.00000 -0.04903 -0.04909 -1.36558 D20 0.53927 -0.00752 0.00000 0.00044 0.00019 0.53946 D21 3.10157 -0.00152 0.00000 -0.02098 -0.02084 3.08073 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.05988 -0.00253 0.00000 -0.00843 -0.00724 -2.06713 D24 2.08382 0.00384 0.00000 0.00895 0.00986 2.09367 D25 -2.08382 -0.00384 0.00000 -0.00895 -0.00986 -2.09367 D26 2.13949 -0.00638 0.00000 -0.01738 -0.01710 2.12239 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.05988 0.00253 0.00000 0.00843 0.00724 2.06713 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.13949 0.00638 0.00000 0.01738 0.01710 -2.12239 D31 -1.80517 0.05680 0.00000 0.09478 0.09495 -1.71022 D32 1.31649 0.03272 0.00000 0.04903 0.04909 1.36558 D33 0.05996 0.02560 0.00000 0.06673 0.06669 0.12665 D34 -3.10157 0.00152 0.00000 0.02098 0.02084 -3.08073 D35 2.62226 0.03160 0.00000 0.04531 0.04566 2.66792 D36 -0.53927 0.00752 0.00000 -0.00044 -0.00019 -0.53946 D37 1.83704 -0.05434 0.00000 -0.10666 -0.10687 1.73017 D38 -0.07690 -0.02704 0.00000 -0.06516 -0.06523 -0.14213 D39 -2.73182 -0.02165 0.00000 -0.07341 -0.07373 -2.80554 D40 -1.28469 -0.03033 0.00000 -0.06103 -0.06099 -1.34569 D41 3.08455 -0.00303 0.00000 -0.01953 -0.01935 3.06520 D42 0.42963 0.00236 0.00000 -0.02778 -0.02785 0.40178 Item Value Threshold Converged? Maximum Force 0.089663 0.000450 NO RMS Force 0.027214 0.000300 NO Maximum Displacement 0.326607 0.001800 NO RMS Displacement 0.071351 0.001200 NO Predicted change in Energy=-9.045486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196560 -3.698223 -1.131083 2 6 0 -1.831179 -2.503599 -1.766001 3 6 0 -2.278222 -1.232072 -1.453622 4 6 0 -0.098397 -1.046289 -0.155844 5 6 0 0.124378 -2.336930 -0.601744 6 6 0 -0.110002 -3.520389 0.111167 7 1 0 -2.046492 -4.643741 -1.626115 8 1 0 -1.089301 -2.576801 -2.532682 9 1 0 0.456201 -2.445080 -1.612554 10 1 0 -0.376555 -3.457242 1.153991 11 1 0 0.370882 -4.437712 -0.186910 12 1 0 -2.991392 -3.680101 -0.402776 13 1 0 -2.306058 -0.468358 -2.213373 14 1 0 -3.066647 -1.122672 -0.726133 15 1 0 -0.378663 -0.893579 0.874182 16 1 0 0.483394 -0.230616 -0.552648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401339 0.000000 3 C 2.488494 1.383549 0.000000 4 C 3.519394 2.778289 2.543693 0.000000 5 C 2.742275 2.281990 2.778289 1.383549 0.000000 6 C 2.434858 2.742275 3.519394 2.488494 1.401339 7 H 1.077767 2.155489 3.423877 4.347233 3.329173 8 H 2.109049 1.069364 2.094325 2.995615 2.293268 9 H 2.973100 2.293268 2.995615 2.094325 1.069364 10 H 2.931220 3.398782 3.920122 2.757849 2.142110 11 H 2.833737 3.329173 4.347233 3.423877 2.155489 12 H 1.078202 2.142110 2.757849 3.920122 3.398782 13 H 3.408133 2.137255 1.077616 3.072652 3.463514 14 H 2.748545 2.124775 1.078343 3.023503 3.416509 15 H 3.897674 3.416509 3.023503 1.078343 2.124775 16 H 4.420525 3.463514 3.072652 1.077616 2.137255 6 7 8 9 10 6 C 0.000000 7 H 2.833737 0.000000 8 H 2.973100 2.451595 0.000000 9 H 2.109049 3.331331 1.803486 0.000000 10 H 1.078202 3.453326 3.856778 3.061327 0.000000 11 H 1.077767 2.820897 3.331331 2.451595 1.821538 12 H 2.931220 1.821538 3.061327 3.856778 3.051321 13 H 4.420525 4.224461 2.455196 3.449418 4.898525 14 H 3.897674 3.774733 3.047623 3.865871 4.027614 15 H 2.748545 4.805919 3.865871 3.047623 2.578888 16 H 3.408133 5.198878 3.449418 2.455196 3.750099 11 12 13 14 15 11 H 0.000000 12 H 3.453326 0.000000 13 H 5.198878 3.750099 0.000000 14 H 4.805919 2.578888 1.794020 0.000000 15 H 3.774733 4.027614 3.664513 3.136677 0.000000 16 H 4.224461 4.898525 3.255083 3.664513 1.794020 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729957 1.027482 1.217429 2 6 0 0.383429 0.179967 1.140995 3 6 0 0.383429 -1.197380 1.271847 4 6 0 0.383429 -1.197380 -1.271847 5 6 0 0.383429 0.179967 -1.140995 6 6 0 -0.729957 1.027482 -1.217429 7 1 0 -0.598737 2.079673 1.410449 8 1 0 1.318918 0.639486 0.901743 9 1 0 1.318918 0.639486 -0.901743 10 1 0 -1.678069 0.616879 -1.525661 11 1 0 -0.598737 2.079673 -1.410449 12 1 0 -1.678069 0.616879 1.525661 13 1 0 1.264736 -1.705352 1.627542 14 1 0 -0.528250 -1.691098 1.568339 15 1 0 -0.528250 -1.691098 -1.568339 16 1 0 1.264736 -1.705352 -1.627542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3569750 3.5255017 2.2441782 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6978635030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.43D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001735 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.525275435 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013646007 0.025812721 -0.000557296 2 6 -0.072742998 -0.004031222 -0.024144920 3 6 -0.009633228 -0.030186833 -0.006784820 4 6 0.014226981 -0.028153259 0.007420563 5 6 0.055714726 0.006917058 0.052333502 6 6 -0.009140244 0.023870680 -0.014123289 7 1 0.007913150 0.003853851 0.004403108 8 1 -0.010945901 -0.002004344 -0.010323872 9 1 0.014409073 0.000156627 0.004771432 10 1 -0.003796579 -0.000422616 -0.004019980 11 1 -0.008041775 0.002494034 -0.005095795 12 1 0.005347661 0.000356735 0.001424123 13 1 0.018391109 0.003119325 0.006545629 14 1 0.006121956 -0.000491506 0.004491183 15 1 -0.006735250 -0.001587309 -0.003163466 16 1 -0.014734687 0.000296057 -0.013176102 ------------------------------------------------------------------- Cartesian Forces: Max 0.072742998 RMS 0.018930126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031966850 RMS 0.012379492 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17294 0.00680 0.01823 0.01931 0.02045 Eigenvalues --- 0.02900 0.03276 0.04364 0.05173 0.05445 Eigenvalues --- 0.05676 0.05709 0.05995 0.07083 0.07247 Eigenvalues --- 0.07736 0.07891 0.07925 0.08267 0.08320 Eigenvalues --- 0.08466 0.10232 0.12239 0.15915 0.15967 Eigenvalues --- 0.16156 0.17758 0.32413 0.36013 0.36029 Eigenvalues --- 0.36030 0.36030 0.36050 0.36056 0.36058 Eigenvalues --- 0.36058 0.36369 0.36372 0.39221 0.39623 Eigenvalues --- 0.41613 0.497721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D42 1 0.57562 -0.57274 -0.17045 0.17045 -0.16973 D4 D17 D35 D20 D36 1 0.16973 0.16796 -0.16796 0.16782 -0.16782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06623 -0.06623 -0.01174 -0.17294 2 R2 -0.57562 0.57562 0.00000 0.00680 3 R3 0.00419 -0.00419 0.00000 0.01823 4 R4 0.00348 -0.00348 0.00000 0.01931 5 R5 -0.06577 0.06577 -0.00043 0.02045 6 R6 0.00011 -0.00011 -0.01805 0.02900 7 R7 0.57274 -0.57274 0.00000 0.03276 8 R8 -0.00414 0.00414 0.00000 0.04364 9 R9 -0.00344 0.00344 -0.01135 0.05173 10 R10 -0.06577 0.06577 0.00000 0.05445 11 R11 -0.00344 0.00344 -0.00451 0.05676 12 R12 -0.00414 0.00414 0.00000 0.05709 13 R13 0.06623 -0.06623 -0.00199 0.05995 14 R14 0.00011 -0.00011 0.00158 0.07083 15 R15 0.00348 -0.00348 0.00000 0.07247 16 R16 0.00419 -0.00419 0.00000 0.07736 17 A1 0.11100 -0.11100 0.00420 0.07891 18 A2 -0.02731 0.02731 -0.00282 0.07925 19 A3 -0.02549 0.02549 -0.00049 0.08267 20 A4 0.04435 -0.04435 0.00000 0.08320 21 A5 0.00833 -0.00833 -0.00826 0.08466 22 A6 -0.02337 0.02337 0.00000 0.10232 23 A7 -0.00042 0.00042 0.00000 0.12239 24 A8 -0.01271 0.01271 0.00855 0.15915 25 A9 0.01315 -0.01315 0.00000 0.15967 26 A10 -0.11161 0.11161 -0.01931 0.16156 27 A11 0.04001 -0.04001 0.00000 0.17758 28 A12 0.02609 -0.02609 0.01441 0.32413 29 A13 -0.04525 0.04525 -0.00254 0.36013 30 A14 -0.00766 0.00766 -0.00166 0.36029 31 A15 0.02825 -0.02825 0.00000 0.36030 32 A16 -0.11161 0.11161 0.00000 0.36030 33 A17 -0.00766 0.00766 -0.00231 0.36050 34 A18 -0.04525 0.04525 0.00059 0.36056 35 A19 0.02609 -0.02609 0.00000 0.36058 36 A20 0.04001 -0.04001 0.00000 0.36058 37 A21 0.02825 -0.02825 0.00000 0.36369 38 A22 -0.00042 0.00042 0.00204 0.36372 39 A23 0.01315 -0.01315 0.00000 0.39221 40 A24 -0.01271 0.01271 -0.00383 0.39623 41 A25 0.11100 -0.11100 0.00000 0.41613 42 A26 0.00833 -0.00833 -0.04554 0.49772 43 A27 0.04435 -0.04435 0.000001000.00000 44 A28 -0.02549 0.02549 0.000001000.00000 45 A29 -0.02731 0.02731 0.000001000.00000 46 A30 -0.02337 0.02337 0.000001000.00000 47 D1 -0.05577 0.05577 0.000001000.00000 48 D2 -0.05506 0.05506 0.000001000.00000 49 D3 -0.17045 0.17045 0.000001000.00000 50 D4 -0.16973 0.16973 0.000001000.00000 51 D5 0.01327 -0.01327 0.000001000.00000 52 D6 0.01398 -0.01398 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00871 -0.00871 0.000001000.00000 55 D9 0.00604 -0.00604 0.000001000.00000 56 D10 -0.00604 0.00604 0.000001000.00000 57 D11 0.00267 -0.00267 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00871 0.00871 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00267 0.00267 0.000001000.00000 62 D16 -0.05488 0.05488 0.000001000.00000 63 D17 -0.16796 0.16796 0.000001000.00000 64 D18 0.01325 -0.01325 0.000001000.00000 65 D19 -0.05475 0.05475 0.000001000.00000 66 D20 -0.16782 0.16782 0.000001000.00000 67 D21 0.01338 -0.01338 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00375 -0.00375 0.000001000.00000 70 D24 -0.00055 0.00055 0.000001000.00000 71 D25 0.00055 -0.00055 0.000001000.00000 72 D26 0.00430 -0.00430 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00375 0.00375 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00430 0.00430 0.000001000.00000 77 D31 0.05488 -0.05488 0.000001000.00000 78 D32 0.05475 -0.05475 0.000001000.00000 79 D33 -0.01325 0.01325 0.000001000.00000 80 D34 -0.01338 0.01338 0.000001000.00000 81 D35 0.16796 -0.16796 0.000001000.00000 82 D36 0.16782 -0.16782 0.000001000.00000 83 D37 0.05577 -0.05577 0.000001000.00000 84 D38 -0.01327 0.01327 0.000001000.00000 85 D39 0.17045 -0.17045 0.000001000.00000 86 D40 0.05506 -0.05506 0.000001000.00000 87 D41 -0.01398 0.01398 0.000001000.00000 88 D42 0.16973 -0.16973 0.000001000.00000 RFO step: Lambda0=7.930738468D-04 Lambda=-1.73998467D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05822642 RMS(Int)= 0.00315773 Iteration 2 RMS(Cart)= 0.00331758 RMS(Int)= 0.00123615 Iteration 3 RMS(Cart)= 0.00001674 RMS(Int)= 0.00123610 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123610 ClnCor: largest displacement from symmetrization is 2.01D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64815 -0.03128 0.00000 -0.02868 -0.02868 2.61946 R2 4.60121 0.01938 0.00000 0.00701 0.00681 4.60802 R3 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 R4 2.03751 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R5 2.61453 -0.03197 0.00000 -0.02105 -0.02106 2.59347 R6 2.02081 -0.00005 0.00000 0.01794 0.01794 2.03875 R7 4.80688 0.02951 0.00000 -0.09521 -0.09500 4.71188 R8 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R9 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R10 2.61453 -0.03197 0.00000 -0.02105 -0.02106 2.59347 R11 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R12 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R13 2.64815 -0.03128 0.00000 -0.02868 -0.02868 2.61946 R14 2.02081 -0.00005 0.00000 0.01794 0.01794 2.03875 R15 2.03751 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R16 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 A1 1.51623 0.01462 0.00000 0.03716 0.04041 1.55664 A2 2.09841 -0.00199 0.00000 0.00371 0.00373 2.10214 A3 2.07594 -0.00109 0.00000 0.01057 0.01042 2.08636 A4 1.75086 0.00224 0.00000 -0.04919 -0.05083 1.70003 A5 1.86072 -0.01933 0.00000 -0.04525 -0.04660 1.81411 A6 2.01269 0.00394 0.00000 0.01222 0.01027 2.02296 A7 2.21045 0.00352 0.00000 -0.05204 -0.05357 2.15689 A8 2.03462 -0.00255 0.00000 0.02212 0.02090 2.05552 A9 2.03638 -0.00173 0.00000 0.02467 0.02331 2.05969 A10 1.47608 0.01240 0.00000 0.05722 0.06039 1.53647 A11 2.09496 -0.00128 0.00000 0.00760 0.00815 2.10311 A12 2.07350 -0.00134 0.00000 0.00961 0.01000 2.08350 A13 1.90718 -0.00175 0.00000 -0.06335 -0.06594 1.84124 A14 1.84934 -0.02008 0.00000 -0.05115 -0.05239 1.79694 A15 1.96584 0.00743 0.00000 0.01625 0.01330 1.97915 A16 1.47608 0.01240 0.00000 0.05722 0.06039 1.53647 A17 1.84934 -0.02008 0.00000 -0.05115 -0.05239 1.79694 A18 1.90718 -0.00175 0.00000 -0.06335 -0.06594 1.84124 A19 2.07350 -0.00134 0.00000 0.00961 0.01000 2.08350 A20 2.09496 -0.00128 0.00000 0.00760 0.00815 2.10311 A21 1.96584 0.00743 0.00000 0.01625 0.01330 1.97915 A22 2.21045 0.00352 0.00000 -0.05204 -0.05357 2.15689 A23 2.03638 -0.00173 0.00000 0.02467 0.02331 2.05969 A24 2.03462 -0.00255 0.00000 0.02212 0.02090 2.05552 A25 1.51623 0.01462 0.00000 0.03716 0.04041 1.55664 A26 1.86072 -0.01933 0.00000 -0.04525 -0.04660 1.81411 A27 1.75086 0.00224 0.00000 -0.04919 -0.05083 1.70003 A28 2.07594 -0.00109 0.00000 0.01057 0.01042 2.08636 A29 2.09841 -0.00199 0.00000 0.00371 0.00373 2.10214 A30 2.01269 0.00394 0.00000 0.01222 0.01027 2.02296 D1 -1.73017 0.02615 0.00000 0.10945 0.10875 -1.62142 D2 1.34569 0.01180 0.00000 0.01146 0.01159 1.35728 D3 2.80554 0.01513 0.00000 0.14462 0.14377 2.94932 D4 -0.40178 0.00078 0.00000 0.04662 0.04661 -0.35517 D5 0.14213 0.01204 0.00000 0.07958 0.07952 0.22165 D6 -3.06520 -0.00231 0.00000 -0.01841 -0.01764 -3.08284 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.08227 0.00139 0.00000 0.01791 0.01736 2.09963 D9 -2.09736 -0.00069 0.00000 -0.00832 -0.00765 -2.10501 D10 2.09736 0.00069 0.00000 0.00832 0.00765 2.10501 D11 -2.10356 0.00208 0.00000 0.02624 0.02501 -2.07855 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.08227 -0.00139 0.00000 -0.01791 -0.01736 -2.09963 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.10356 -0.00208 0.00000 -0.02624 -0.02501 2.07855 D16 1.71022 -0.02724 0.00000 -0.10109 -0.09961 1.61061 D17 -2.66792 -0.02222 0.00000 -0.14064 -0.13962 -2.80754 D18 -0.12665 -0.01098 0.00000 -0.07428 -0.07397 -0.20062 D19 -1.36558 -0.01285 0.00000 -0.00292 -0.00214 -1.36772 D20 0.53946 -0.00783 0.00000 -0.04248 -0.04215 0.49731 D21 3.08073 0.00340 0.00000 0.02389 0.02350 3.10423 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.06713 -0.00106 0.00000 -0.02327 -0.02237 -2.08949 D24 2.09367 0.00280 0.00000 0.02222 0.02100 2.11467 D25 -2.09367 -0.00280 0.00000 -0.02222 -0.02100 -2.11467 D26 2.12239 -0.00387 0.00000 -0.04549 -0.04337 2.07902 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.06713 0.00106 0.00000 0.02327 0.02237 2.08949 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.12239 0.00387 0.00000 0.04549 0.04337 -2.07902 D31 -1.71022 0.02724 0.00000 0.10109 0.09961 -1.61061 D32 1.36558 0.01285 0.00000 0.00292 0.00214 1.36772 D33 0.12665 0.01098 0.00000 0.07428 0.07397 0.20062 D34 -3.08073 -0.00340 0.00000 -0.02389 -0.02350 -3.10423 D35 2.66792 0.02222 0.00000 0.14064 0.13962 2.80754 D36 -0.53946 0.00783 0.00000 0.04248 0.04215 -0.49731 D37 1.73017 -0.02615 0.00000 -0.10945 -0.10875 1.62142 D38 -0.14213 -0.01204 0.00000 -0.07958 -0.07952 -0.22165 D39 -2.80554 -0.01513 0.00000 -0.14462 -0.14377 -2.94932 D40 -1.34569 -0.01180 0.00000 -0.01146 -0.01159 -1.35728 D41 3.06520 0.00231 0.00000 0.01841 0.01764 3.08284 D42 0.40178 -0.00078 0.00000 -0.04662 -0.04661 0.35517 Item Value Threshold Converged? Maximum Force 0.031967 0.000450 NO RMS Force 0.012379 0.000300 NO Maximum Displacement 0.194073 0.001800 NO RMS Displacement 0.059599 0.001200 NO Predicted change in Energy=-2.662812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197485 -3.671730 -1.136853 2 6 0 -1.862895 -2.516364 -1.825781 3 6 0 -2.256148 -1.260174 -1.437406 4 6 0 -0.119406 -1.078062 -0.165279 5 6 0 0.193115 -2.341133 -0.601718 6 6 0 -0.107840 -3.493632 0.107235 7 1 0 -2.017284 -4.636778 -1.572702 8 1 0 -1.138263 -2.597238 -2.620957 9 1 0 0.558899 -2.452592 -1.610536 10 1 0 -0.422708 -3.418233 1.133470 11 1 0 0.309614 -4.438460 -0.187363 12 1 0 -2.956697 -3.634201 -0.375163 13 1 0 -2.244292 -0.443738 -2.137352 14 1 0 -3.004499 -1.154411 -0.669193 15 1 0 -0.453611 -0.937002 0.849501 16 1 0 0.384886 -0.219657 -0.572048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386161 0.000000 3 C 2.430921 1.372405 0.000000 4 C 3.462583 2.804592 2.493419 0.000000 5 C 2.787799 2.399210 2.804592 1.372405 0.000000 6 C 2.438461 2.787799 3.462583 2.430921 1.386161 7 H 1.074130 2.141037 3.387745 4.271679 3.331465 8 H 2.116376 1.078859 2.106703 3.062078 2.432177 9 H 3.050955 2.432177 3.062078 2.106703 1.078859 10 H 2.892829 3.412428 3.824673 2.693536 2.133133 11 H 2.788360 3.331465 4.271679 3.387745 2.141037 12 H 1.076097 2.133133 2.693536 3.824673 3.412428 13 H 3.379811 2.130333 1.075468 2.967588 3.449526 14 H 2.684562 2.120347 1.077668 2.929765 3.411392 15 H 3.803345 3.411392 2.929765 1.077668 2.120347 16 H 4.347925 3.449526 2.967588 1.075468 2.130333 6 7 8 9 10 6 C 0.000000 7 H 2.788360 0.000000 8 H 3.050955 2.455858 0.000000 9 H 2.116376 3.377695 1.980463 0.000000 10 H 1.076097 3.369108 3.909190 3.070112 0.000000 11 H 1.074130 2.715318 3.377695 2.455858 1.822569 12 H 2.892829 1.822569 3.070112 3.909190 2.956977 13 H 4.347925 4.236974 2.468752 3.488683 4.781638 14 H 3.803345 3.730657 3.061694 3.907584 3.878160 15 H 2.684562 4.690467 3.907584 3.061694 2.497618 16 H 3.379811 5.126665 3.488683 2.468752 3.713743 11 12 13 14 15 11 H 0.000000 12 H 3.369108 0.000000 13 H 5.126665 3.713743 0.000000 14 H 4.690467 2.497618 1.799573 0.000000 15 H 3.730657 3.878160 3.517263 2.976698 0.000000 16 H 4.236974 4.781638 3.068056 3.517263 1.799573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753670 0.975756 1.219230 2 6 0 0.400239 0.207933 1.199605 3 6 0 0.400239 -1.163664 1.246710 4 6 0 0.400239 -1.163664 -1.246710 5 6 0 0.400239 0.207933 -1.199605 6 6 0 -0.753670 0.975756 -1.219230 7 1 0 -0.697328 2.039437 1.357659 8 1 0 1.333138 0.707731 0.990232 9 1 0 1.333138 0.707731 -0.990232 10 1 0 -1.691889 0.516937 -1.478489 11 1 0 -0.697328 2.039437 -1.357659 12 1 0 -1.691889 0.516937 1.478489 13 1 0 1.287078 -1.699945 1.534028 14 1 0 -0.511848 -1.684313 1.488349 15 1 0 -0.511848 -1.684313 -1.488349 16 1 0 1.287078 -1.699945 -1.534028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574581 3.4866097 2.2757088 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4200861336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.000000 0.000000 -0.015664 Ang= -1.80 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554318374 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015195690 0.012752298 -0.002569232 2 6 -0.046176815 -0.009346497 -0.012611071 3 6 -0.002311946 -0.006562449 -0.003704567 4 6 0.005144530 -0.005926943 0.000734711 5 6 0.033842102 -0.002526592 0.035028886 6 6 -0.006472467 0.010905550 -0.015469558 7 1 0.004566122 0.001297720 0.002661505 8 1 -0.011964714 -0.000785923 -0.003321934 9 1 0.008611442 0.000967755 0.008928260 10 1 -0.003099846 -0.000268561 -0.002850095 11 1 -0.004630033 0.000513945 -0.002813506 12 1 0.003978817 0.000334744 0.001364249 13 1 0.013472388 0.001968897 0.004647100 14 1 0.005142097 -0.001201290 0.002758935 15 1 -0.004672386 -0.002037766 -0.003084203 16 1 -0.010624981 -0.000084889 -0.009699478 ------------------------------------------------------------------- Cartesian Forces: Max 0.046176815 RMS 0.011700538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019414478 RMS 0.007937691 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 --- -0.22082 0.00647 0.01194 0.01816 0.01968 Eigenvalues --- 0.02230 0.03480 0.04491 0.05445 0.05718 Eigenvalues --- 0.05748 0.05936 0.06400 0.07291 0.07303 Eigenvalues --- 0.07643 0.07821 0.08100 0.08128 0.08304 Eigenvalues --- 0.08512 0.09967 0.12608 0.15770 0.15770 Eigenvalues --- 0.16196 0.17603 0.32366 0.36024 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36062 0.36369 0.38870 0.39313 0.40670 Eigenvalues --- 0.41487 0.495511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.56332 -0.56054 0.18605 0.18605 -0.17794 R10 D35 D17 D36 D20 1 -0.17794 0.14757 -0.14757 0.13898 -0.13898 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06551 0.18605 0.00111 -0.22082 2 R2 -0.57247 -0.56054 0.00000 0.00647 3 R3 0.00408 -0.00111 -0.03409 0.01194 4 R4 0.00340 -0.00099 0.00000 0.01816 5 R5 -0.06662 -0.17794 0.00000 0.01968 6 R6 0.00003 0.01979 -0.01250 0.02230 7 R7 0.57498 0.56332 0.00000 0.03480 8 R8 -0.00423 -0.00250 0.00000 0.04491 9 R9 -0.00350 0.00091 0.01720 0.05445 10 R10 -0.06662 -0.17794 -0.00222 0.05718 11 R11 -0.00350 0.00091 0.00000 0.05748 12 R12 -0.00423 -0.00250 0.00000 0.05936 13 R13 0.06551 0.18605 0.00043 0.06400 14 R14 0.00003 0.01979 0.00224 0.07291 15 R15 0.00340 -0.00099 0.00000 0.07303 16 R16 0.00408 -0.00111 0.00000 0.07643 17 A1 0.11190 0.10988 0.00832 0.07821 18 A2 -0.02398 -0.02035 0.00000 0.08100 19 A3 -0.02222 -0.02704 0.00079 0.08128 20 A4 0.04071 -0.00188 -0.00346 0.08304 21 A5 0.00836 0.02305 -0.00500 0.08512 22 A6 -0.01903 -0.00609 0.00000 0.09967 23 A7 -0.00023 -0.04480 0.00000 0.12608 24 A8 -0.01290 0.02428 0.00914 0.15770 25 A9 0.01295 0.01899 0.00000 0.15770 26 A10 -0.10952 -0.10914 -0.02209 0.16196 27 A11 0.03662 0.03209 0.00000 0.17603 28 A12 0.02316 0.03042 0.02085 0.32366 29 A13 -0.04163 -0.02052 -0.00312 0.36024 30 A14 -0.01108 -0.00274 0.00000 0.36030 31 A15 0.02377 0.00682 0.00000 0.36030 32 A16 -0.10952 -0.10914 -0.00042 0.36030 33 A17 -0.01108 -0.00274 -0.00047 0.36056 34 A18 -0.04163 -0.02052 0.00000 0.36058 35 A19 0.02316 0.03042 0.00000 0.36058 36 A20 0.03662 0.03209 -0.00261 0.36062 37 A21 0.02377 0.00682 0.00000 0.36369 38 A22 -0.00023 -0.04480 -0.01446 0.38870 39 A23 0.01295 0.01899 0.00000 0.39313 40 A24 -0.01290 0.02428 -0.00634 0.40670 41 A25 0.11190 0.10988 0.00000 0.41487 42 A26 0.00836 0.02305 -0.05040 0.49551 43 A27 0.04071 -0.00188 0.000001000.00000 44 A28 -0.02222 -0.02704 0.000001000.00000 45 A29 -0.02398 -0.02035 0.000001000.00000 46 A30 -0.01903 -0.00609 0.000001000.00000 47 D1 -0.05709 -0.05584 0.000001000.00000 48 D2 -0.05728 -0.06485 0.000001000.00000 49 D3 -0.16892 -0.11725 0.000001000.00000 50 D4 -0.16912 -0.12627 0.000001000.00000 51 D5 0.01481 0.03119 0.000001000.00000 52 D6 0.01461 0.02218 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00925 0.00557 0.000001000.00000 55 D9 0.00581 0.00500 0.000001000.00000 56 D10 -0.00581 -0.00500 0.000001000.00000 57 D11 0.00344 0.00058 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00925 -0.00557 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00344 -0.00058 0.000001000.00000 62 D16 -0.06158 -0.06212 0.000001000.00000 63 D17 -0.17131 -0.14757 0.000001000.00000 64 D18 0.01137 0.00025 0.000001000.00000 65 D19 -0.05913 -0.05353 0.000001000.00000 66 D20 -0.16886 -0.13898 0.000001000.00000 67 D21 0.01381 0.00884 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00403 -0.00432 0.000001000.00000 70 D24 -0.00023 -0.00215 0.000001000.00000 71 D25 0.00023 0.00215 0.000001000.00000 72 D26 0.00426 -0.00216 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00403 0.00432 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00426 0.00216 0.000001000.00000 77 D31 0.06158 0.06212 0.000001000.00000 78 D32 0.05913 0.05353 0.000001000.00000 79 D33 -0.01137 -0.00025 0.000001000.00000 80 D34 -0.01381 -0.00884 0.000001000.00000 81 D35 0.17131 0.14757 0.000001000.00000 82 D36 0.16886 0.13898 0.000001000.00000 83 D37 0.05709 0.05584 0.000001000.00000 84 D38 -0.01481 -0.03119 0.000001000.00000 85 D39 0.16892 0.11725 0.000001000.00000 86 D40 0.05728 0.06485 0.000001000.00000 87 D41 -0.01461 -0.02218 0.000001000.00000 88 D42 0.16912 0.12627 0.000001000.00000 RFO step: Lambda0=5.556400290D-06 Lambda=-3.89660395D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.07440782 RMS(Int)= 0.00356651 Iteration 2 RMS(Cart)= 0.00432074 RMS(Int)= 0.00130743 Iteration 3 RMS(Cart)= 0.00002075 RMS(Int)= 0.00130732 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130732 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61946 -0.01713 0.00000 -0.01039 -0.01038 2.60909 R2 4.60802 0.00940 0.00000 -0.09863 -0.09847 4.50955 R3 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 R4 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R5 2.59347 -0.00933 0.00000 0.00528 0.00527 2.59874 R6 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03288 R7 4.71188 0.01172 0.00000 -0.15277 -0.15293 4.55895 R8 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R9 2.03650 -0.00172 0.00000 -0.00484 -0.00484 2.03166 R10 2.59347 -0.00933 0.00000 0.00528 0.00527 2.59874 R11 2.03650 -0.00172 0.00000 -0.00484 -0.00484 2.03166 R12 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R13 2.61946 -0.01713 0.00000 -0.01039 -0.01038 2.60909 R14 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03288 R15 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R16 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 A1 1.55664 0.01072 0.00000 0.06141 0.06353 1.62016 A2 2.10214 -0.00063 0.00000 0.00906 0.00905 2.11119 A3 2.08636 -0.00079 0.00000 -0.00171 -0.00073 2.08563 A4 1.70003 0.00232 0.00000 -0.02482 -0.02641 1.67362 A5 1.81411 -0.01481 0.00000 -0.07348 -0.07431 1.73980 A6 2.02296 0.00199 0.00000 0.00710 0.00524 2.02820 A7 2.15689 0.00591 0.00000 -0.02625 -0.02726 2.12963 A8 2.05552 -0.00391 0.00000 0.00632 0.00509 2.06061 A9 2.05969 -0.00332 0.00000 0.00757 0.00628 2.06597 A10 1.53647 0.01035 0.00000 0.07262 0.07438 1.61085 A11 2.10311 -0.00055 0.00000 0.01234 0.01333 2.11643 A12 2.08350 -0.00124 0.00000 -0.00084 0.00042 2.08392 A13 1.84124 -0.00221 0.00000 -0.06639 -0.06830 1.77294 A14 1.79694 -0.01525 0.00000 -0.07870 -0.07970 1.71724 A15 1.97915 0.00499 0.00000 0.02380 0.01914 1.99829 A16 1.53647 0.01035 0.00000 0.07262 0.07438 1.61085 A17 1.79694 -0.01525 0.00000 -0.07870 -0.07970 1.71724 A18 1.84124 -0.00221 0.00000 -0.06639 -0.06830 1.77294 A19 2.08350 -0.00124 0.00000 -0.00084 0.00042 2.08392 A20 2.10311 -0.00055 0.00000 0.01234 0.01333 2.11643 A21 1.97915 0.00499 0.00000 0.02380 0.01914 1.99829 A22 2.15689 0.00591 0.00000 -0.02625 -0.02726 2.12963 A23 2.05969 -0.00332 0.00000 0.00757 0.00628 2.06597 A24 2.05552 -0.00391 0.00000 0.00632 0.00509 2.06061 A25 1.55664 0.01072 0.00000 0.06141 0.06353 1.62016 A26 1.81411 -0.01481 0.00000 -0.07348 -0.07431 1.73980 A27 1.70003 0.00232 0.00000 -0.02482 -0.02641 1.67362 A28 2.08636 -0.00079 0.00000 -0.00171 -0.00073 2.08563 A29 2.10214 -0.00063 0.00000 0.00906 0.00905 2.11119 A30 2.02296 0.00199 0.00000 0.00710 0.00524 2.02820 D1 -1.62142 0.01929 0.00000 0.12936 0.12888 -1.49254 D2 1.35728 0.00930 0.00000 0.04010 0.04014 1.39742 D3 2.94932 0.01030 0.00000 0.12124 0.12048 3.06980 D4 -0.35517 0.00031 0.00000 0.03198 0.03175 -0.32343 D5 0.22165 0.00828 0.00000 0.07989 0.07989 0.30155 D6 -3.08284 -0.00170 0.00000 -0.00937 -0.00884 -3.09168 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09963 0.00026 0.00000 0.00592 0.00467 2.10429 D9 -2.10501 -0.00103 0.00000 -0.01641 -0.01608 -2.12108 D10 2.10501 0.00103 0.00000 0.01641 0.01608 2.12108 D11 -2.07855 0.00129 0.00000 0.02233 0.02074 -2.05781 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09963 -0.00026 0.00000 -0.00592 -0.00467 -2.10429 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07855 -0.00129 0.00000 -0.02233 -0.02074 2.05781 D16 1.61061 -0.01941 0.00000 -0.12375 -0.12322 1.48740 D17 -2.80754 -0.01582 0.00000 -0.15568 -0.15507 -2.96260 D18 -0.20062 -0.00763 0.00000 -0.07447 -0.07415 -0.27477 D19 -1.36772 -0.00936 0.00000 -0.03417 -0.03410 -1.40182 D20 0.49731 -0.00577 0.00000 -0.06610 -0.06595 0.43136 D21 3.10423 0.00242 0.00000 0.01511 0.01497 3.11919 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.08949 0.00014 0.00000 -0.00973 -0.00782 -2.09731 D24 2.11467 0.00228 0.00000 0.02645 0.02465 2.13932 D25 -2.11467 -0.00228 0.00000 -0.02645 -0.02465 -2.13932 D26 2.07902 -0.00214 0.00000 -0.03618 -0.03246 2.04656 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.08949 -0.00014 0.00000 0.00973 0.00782 2.09731 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.07902 0.00214 0.00000 0.03618 0.03246 -2.04656 D31 -1.61061 0.01941 0.00000 0.12375 0.12322 -1.48740 D32 1.36772 0.00936 0.00000 0.03417 0.03410 1.40182 D33 0.20062 0.00763 0.00000 0.07447 0.07415 0.27477 D34 -3.10423 -0.00242 0.00000 -0.01511 -0.01497 -3.11919 D35 2.80754 0.01582 0.00000 0.15568 0.15507 2.96260 D36 -0.49731 0.00577 0.00000 0.06610 0.06595 -0.43136 D37 1.62142 -0.01929 0.00000 -0.12936 -0.12888 1.49254 D38 -0.22165 -0.00828 0.00000 -0.07989 -0.07989 -0.30155 D39 -2.94932 -0.01030 0.00000 -0.12124 -0.12048 -3.06980 D40 -1.35728 -0.00930 0.00000 -0.04010 -0.04014 -1.39742 D41 3.08284 0.00170 0.00000 0.00937 0.00884 3.09168 D42 0.35517 -0.00031 0.00000 -0.03198 -0.03175 0.32343 Item Value Threshold Converged? Maximum Force 0.019414 0.000450 NO RMS Force 0.007938 0.000300 NO Maximum Displacement 0.241676 0.001800 NO RMS Displacement 0.075026 0.001200 NO Predicted change in Energy=-2.317077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171717 -3.661356 -1.130552 2 6 0 -1.905807 -2.528061 -1.872967 3 6 0 -2.219414 -1.268552 -1.418598 4 6 0 -0.152021 -1.092351 -0.187758 5 6 0 0.255954 -2.343817 -0.585944 6 6 0 -0.126727 -3.487064 0.086951 7 1 0 -1.980097 -4.639471 -1.528276 8 1 0 -1.237448 -2.617407 -2.711158 9 1 0 0.686789 -2.453407 -1.565546 10 1 0 -0.516543 -3.408045 1.084435 11 1 0 0.253673 -4.449090 -0.198381 12 1 0 -2.871112 -3.608721 -0.317378 13 1 0 -2.159699 -0.412138 -2.064192 14 1 0 -2.902014 -1.159303 -0.595202 15 1 0 -0.565737 -0.960185 0.795721 16 1 0 0.277306 -0.204436 -0.613300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380669 0.000000 3 C 2.410551 1.375196 0.000000 4 C 3.401150 2.824351 2.412494 0.000000 5 C 2.815332 2.522615 2.824351 1.375196 0.000000 6 C 2.386352 2.815332 3.401150 2.410551 1.380669 7 H 1.073132 2.140650 3.381183 4.209621 3.340351 8 H 2.112109 1.075755 2.110540 3.141893 2.611826 9 H 3.133595 2.611826 3.141893 2.110540 1.075755 10 H 2.776677 3.383881 3.707071 2.667169 2.125911 11 H 2.715139 3.340351 4.209621 3.381183 2.140650 12 H 1.073860 2.125911 2.667169 3.707071 3.383881 13 H 3.380717 2.139663 1.074151 2.830982 3.428116 14 H 2.660865 2.120993 1.075109 2.780818 3.372821 15 H 3.685923 3.372821 2.780818 1.075109 2.120993 16 H 4.267969 3.428116 2.830982 1.074151 2.139663 6 7 8 9 10 6 C 0.000000 7 H 2.715139 0.000000 8 H 3.133595 2.457535 0.000000 9 H 2.112109 3.448557 2.245442 0.000000 10 H 1.073860 3.238003 3.943518 3.062963 0.000000 11 H 1.073132 2.606644 3.448557 2.457535 1.822807 12 H 2.776677 1.822807 3.062963 3.943518 2.747607 13 H 4.267969 4.264951 2.476353 3.538067 4.646425 14 H 3.685923 3.719157 3.061718 3.936468 3.683543 15 H 2.660865 4.575863 3.936468 3.061718 2.465318 16 H 3.380717 5.059900 3.538067 2.476353 3.711551 11 12 13 14 15 11 H 0.000000 12 H 3.238003 0.000000 13 H 5.059900 3.711551 0.000000 14 H 4.575863 2.465318 1.807544 0.000000 15 H 3.719157 3.683543 3.319664 2.726262 0.000000 16 H 4.264951 4.646425 2.843804 3.319664 1.807544 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759579 0.957536 1.193176 2 6 0 0.406989 0.222196 1.261307 3 6 0 0.406989 -1.151897 1.206247 4 6 0 0.406989 -1.151897 -1.206247 5 6 0 0.406989 0.222196 -1.261307 6 6 0 -0.759579 0.957536 -1.193176 7 1 0 -0.746614 2.024921 1.303322 8 1 0 1.340048 0.739346 1.122721 9 1 0 1.340048 0.739346 -1.122721 10 1 0 -1.701012 0.473540 -1.373804 11 1 0 -0.746614 2.024921 -1.303322 12 1 0 -1.701012 0.473540 1.373804 13 1 0 1.293743 -1.718431 1.421902 14 1 0 -0.512561 -1.686382 1.363131 15 1 0 -0.512561 -1.686382 -1.363131 16 1 0 1.293743 -1.718431 -1.421902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4800040 3.5218642 2.3073548 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0653690485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005819 Ang= -0.67 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.577180691 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015488899 0.006782987 -0.002107363 2 6 -0.030743839 -0.004586977 -0.000172728 3 6 0.006653719 -0.001832544 -0.001201885 4 6 -0.001838480 -0.002556322 -0.006257790 5 6 0.015135946 -0.000676705 0.027142201 6 6 -0.006266545 0.004928800 -0.015059655 7 1 0.001435212 0.000941133 0.000627431 8 1 -0.007229221 -0.000285732 -0.003608750 9 1 0.006579936 0.000891204 0.004612652 10 1 -0.002174094 -0.000664787 -0.000965433 11 1 -0.001339185 0.000704675 -0.001024330 12 1 0.001946489 -0.000313595 0.001487792 13 1 0.007823913 -0.000204736 0.002002853 14 1 0.002268351 -0.000701375 0.001569701 15 1 -0.002348044 -0.001094824 -0.001178709 16 1 -0.005393058 -0.001331201 -0.005865986 ------------------------------------------------------------------- Cartesian Forces: Max 0.030743839 RMS 0.007783152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012862180 RMS 0.004968954 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 --- -0.22033 0.00625 0.01547 0.01747 0.02011 Eigenvalues --- 0.02402 0.03706 0.04721 0.05577 0.05842 Eigenvalues --- 0.05902 0.06159 0.06728 0.07185 0.07423 Eigenvalues --- 0.07686 0.07826 0.07856 0.07934 0.08552 Eigenvalues --- 0.08923 0.09471 0.13340 0.15460 0.15481 Eigenvalues --- 0.16093 0.17845 0.32195 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.38839 0.39343 0.40701 Eigenvalues --- 0.41439 0.492191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.56911 -0.56104 0.18572 0.18572 -0.17778 R10 D35 D17 D36 D20 1 -0.17778 0.14421 -0.14421 0.13836 -0.13836 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06530 0.18572 -0.00116 -0.22033 2 R2 -0.57369 -0.56104 0.00000 0.00625 3 R3 0.00405 -0.00111 -0.02443 0.01547 4 R4 0.00335 -0.00097 0.00000 0.01747 5 R5 -0.06659 -0.17778 0.00000 0.02011 6 R6 -0.00002 0.01979 -0.01463 0.02402 7 R7 0.57406 0.56911 0.00000 0.03706 8 R8 -0.00426 -0.00246 0.00000 0.04721 9 R9 -0.00355 0.00095 -0.00534 0.05577 10 R10 -0.06659 -0.17778 0.00000 0.05842 11 R11 -0.00355 0.00095 0.01212 0.05902 12 R12 -0.00426 -0.00246 0.00000 0.06159 13 R13 0.06530 0.18572 0.00067 0.06728 14 R14 -0.00002 0.01979 -0.00170 0.07185 15 R15 0.00335 -0.00097 0.00000 0.07423 16 R16 0.00405 -0.00111 0.00000 0.07686 17 A1 0.11121 0.10750 -0.00239 0.07826 18 A2 -0.02438 -0.02017 0.00000 0.07856 19 A3 -0.01838 -0.02363 -0.00112 0.07934 20 A4 0.03972 -0.00180 -0.00236 0.08552 21 A5 0.00834 0.02480 -0.00078 0.08923 22 A6 -0.01570 -0.00426 0.00000 0.09471 23 A7 -0.00059 -0.04337 0.00000 0.13340 24 A8 -0.01276 0.02289 0.00000 0.15460 25 A9 0.01283 0.01842 0.00346 0.15481 26 A10 -0.10713 -0.10347 -0.01177 0.16093 27 A11 0.03378 0.02803 0.00000 0.17845 28 A12 0.01860 0.02569 0.01406 0.32195 29 A13 -0.04111 -0.02181 -0.00052 0.36028 30 A14 -0.01296 -0.00308 0.00000 0.36030 31 A15 0.01873 0.00360 0.00000 0.36030 32 A16 -0.10713 -0.10347 -0.00015 0.36031 33 A17 -0.01296 -0.00308 -0.00058 0.36056 34 A18 -0.04111 -0.02181 0.00000 0.36058 35 A19 0.01860 0.02569 0.00000 0.36058 36 A20 0.03378 0.02803 -0.00145 0.36061 37 A21 0.01873 0.00360 0.00000 0.36369 38 A22 -0.00059 -0.04337 -0.00690 0.38839 39 A23 0.01283 0.01842 0.00000 0.39343 40 A24 -0.01276 0.02289 -0.00308 0.40701 41 A25 0.11121 0.10750 0.00000 0.41439 42 A26 0.00834 0.02480 -0.02757 0.49219 43 A27 0.03972 -0.00180 0.000001000.00000 44 A28 -0.01838 -0.02363 0.000001000.00000 45 A29 -0.02438 -0.02017 0.000001000.00000 46 A30 -0.01570 -0.00426 0.000001000.00000 47 D1 -0.05667 -0.05889 0.000001000.00000 48 D2 -0.05725 -0.06531 0.000001000.00000 49 D3 -0.16820 -0.11996 0.000001000.00000 50 D4 -0.16878 -0.12638 0.000001000.00000 51 D5 0.01550 0.02928 0.000001000.00000 52 D6 0.01492 0.02286 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00773 0.00410 0.000001000.00000 55 D9 0.00304 0.00438 0.000001000.00000 56 D10 -0.00304 -0.00438 0.000001000.00000 57 D11 0.00469 -0.00027 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00773 -0.00410 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00469 0.00027 0.000001000.00000 62 D16 -0.06393 -0.05789 0.000001000.00000 63 D17 -0.17434 -0.14421 0.000001000.00000 64 D18 0.01061 0.00201 0.000001000.00000 65 D19 -0.05980 -0.05203 0.000001000.00000 66 D20 -0.17021 -0.13836 0.000001000.00000 67 D21 0.01473 0.00786 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00352 -0.00572 0.000001000.00000 70 D24 -0.00113 -0.00266 0.000001000.00000 71 D25 0.00113 0.00266 0.000001000.00000 72 D26 0.00465 -0.00307 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00352 0.00572 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00465 0.00307 0.000001000.00000 77 D31 0.06393 0.05789 0.000001000.00000 78 D32 0.05980 0.05203 0.000001000.00000 79 D33 -0.01061 -0.00201 0.000001000.00000 80 D34 -0.01473 -0.00786 0.000001000.00000 81 D35 0.17434 0.14421 0.000001000.00000 82 D36 0.17021 0.13836 0.000001000.00000 83 D37 0.05667 0.05889 0.000001000.00000 84 D38 -0.01550 -0.02928 0.000001000.00000 85 D39 0.16820 0.11996 0.000001000.00000 86 D40 0.05725 0.06531 0.000001000.00000 87 D41 -0.01492 -0.02286 0.000001000.00000 88 D42 0.16878 0.12638 0.000001000.00000 RFO step: Lambda0=6.151043691D-06 Lambda=-2.45818339D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06687318 RMS(Int)= 0.00227542 Iteration 2 RMS(Cart)= 0.00329236 RMS(Int)= 0.00062813 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00062811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062811 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60909 -0.00961 0.00000 -0.00589 -0.00588 2.60321 R2 4.50955 0.00205 0.00000 -0.14238 -0.14229 4.36726 R3 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R4 2.02930 -0.00016 0.00000 0.00002 0.00002 2.02932 R5 2.59874 -0.00552 0.00000 -0.00134 -0.00135 2.59739 R6 2.03288 -0.00166 0.00000 0.00078 0.00078 2.03366 R7 4.55895 0.00070 0.00000 -0.17738 -0.17747 4.38149 R8 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R9 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R10 2.59874 -0.00552 0.00000 -0.00134 -0.00135 2.59739 R11 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R12 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60909 -0.00961 0.00000 -0.00589 -0.00588 2.60321 R14 2.03288 -0.00166 0.00000 0.00078 0.00078 2.03366 R15 2.02930 -0.00016 0.00000 0.00002 0.00002 2.02932 R16 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 A1 1.62016 0.00669 0.00000 0.05788 0.05787 1.67803 A2 2.11119 -0.00082 0.00000 -0.00002 -0.00074 2.11045 A3 2.08563 0.00016 0.00000 0.00100 0.00213 2.08776 A4 1.67362 0.00283 0.00000 0.00544 0.00516 1.67878 A5 1.73980 -0.00994 0.00000 -0.06889 -0.06896 1.67084 A6 2.02820 0.00070 0.00000 0.00022 -0.00021 2.02799 A7 2.12963 0.00511 0.00000 -0.00736 -0.00790 2.12172 A8 2.06061 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A9 2.06597 -0.00320 0.00000 -0.00431 -0.00480 2.06117 A10 1.61085 0.00688 0.00000 0.06474 0.06468 1.67552 A11 2.11643 -0.00096 0.00000 -0.00136 -0.00086 2.11557 A12 2.08392 -0.00029 0.00000 0.00033 0.00154 2.08546 A13 1.77294 -0.00063 0.00000 -0.03664 -0.03686 1.73607 A14 1.71724 -0.00987 0.00000 -0.06701 -0.06723 1.65001 A15 1.99829 0.00257 0.00000 0.01609 0.01393 2.01221 A16 1.61085 0.00688 0.00000 0.06474 0.06468 1.67552 A17 1.71724 -0.00987 0.00000 -0.06701 -0.06723 1.65001 A18 1.77294 -0.00063 0.00000 -0.03664 -0.03686 1.73607 A19 2.08392 -0.00029 0.00000 0.00033 0.00154 2.08546 A20 2.11643 -0.00096 0.00000 -0.00136 -0.00086 2.11557 A21 1.99829 0.00257 0.00000 0.01609 0.01393 2.01221 A22 2.12963 0.00511 0.00000 -0.00736 -0.00790 2.12172 A23 2.06597 -0.00320 0.00000 -0.00431 -0.00480 2.06117 A24 2.06061 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A25 1.62016 0.00669 0.00000 0.05788 0.05787 1.67803 A26 1.73980 -0.00994 0.00000 -0.06889 -0.06896 1.67084 A27 1.67362 0.00283 0.00000 0.00544 0.00516 1.67878 A28 2.08563 0.00016 0.00000 0.00100 0.00213 2.08776 A29 2.11119 -0.00082 0.00000 -0.00002 -0.00074 2.11045 A30 2.02820 0.00070 0.00000 0.00022 -0.00021 2.02799 D1 -1.49254 0.01286 0.00000 0.11242 0.11243 -1.38011 D2 1.39742 0.00686 0.00000 0.05363 0.05360 1.45102 D3 3.06980 0.00554 0.00000 0.07048 0.07047 3.14027 D4 -0.32343 -0.00046 0.00000 0.01169 0.01164 -0.31179 D5 0.30155 0.00529 0.00000 0.06672 0.06683 0.36838 D6 -3.09168 -0.00071 0.00000 0.00793 0.00800 -3.08368 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10429 0.00011 0.00000 0.00329 0.00216 2.10645 D9 -2.12108 -0.00052 0.00000 -0.00940 -0.01009 -2.13118 D10 2.12108 0.00052 0.00000 0.00940 0.01009 2.13118 D11 -2.05781 0.00063 0.00000 0.01269 0.01225 -2.04556 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.10429 -0.00011 0.00000 -0.00329 -0.00216 -2.10645 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05781 -0.00063 0.00000 -0.01269 -0.01225 2.04556 D16 1.48740 -0.01272 0.00000 -0.10864 -0.10867 1.37873 D17 -2.96260 -0.00928 0.00000 -0.11103 -0.11101 -3.07361 D18 -0.27477 -0.00526 0.00000 -0.06878 -0.06872 -0.34349 D19 -1.40182 -0.00672 0.00000 -0.05012 -0.05021 -1.45203 D20 0.43136 -0.00327 0.00000 -0.05251 -0.05255 0.37881 D21 3.11919 0.00074 0.00000 -0.01026 -0.01026 3.10893 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09731 0.00026 0.00000 -0.00403 -0.00270 -2.10001 D24 2.13932 0.00074 0.00000 0.00946 0.00884 2.14815 D25 -2.13932 -0.00074 0.00000 -0.00946 -0.00884 -2.14815 D26 2.04656 -0.00048 0.00000 -0.01349 -0.01154 2.03502 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09731 -0.00026 0.00000 0.00403 0.00270 2.10001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.04656 0.00048 0.00000 0.01349 0.01154 -2.03502 D31 -1.48740 0.01272 0.00000 0.10864 0.10867 -1.37873 D32 1.40182 0.00672 0.00000 0.05012 0.05021 1.45203 D33 0.27477 0.00526 0.00000 0.06878 0.06872 0.34349 D34 -3.11919 -0.00074 0.00000 0.01026 0.01026 -3.10893 D35 2.96260 0.00928 0.00000 0.11103 0.11101 3.07361 D36 -0.43136 0.00327 0.00000 0.05251 0.05255 -0.37881 D37 1.49254 -0.01286 0.00000 -0.11242 -0.11243 1.38011 D38 -0.30155 -0.00529 0.00000 -0.06672 -0.06683 -0.36838 D39 -3.06980 -0.00554 0.00000 -0.07048 -0.07047 -3.14027 D40 -1.39742 -0.00686 0.00000 -0.05363 -0.05360 -1.45102 D41 3.09168 0.00071 0.00000 -0.00793 -0.00800 3.08368 D42 0.32343 0.00046 0.00000 -0.01169 -0.01164 0.31179 Item Value Threshold Converged? Maximum Force 0.012862 0.000450 NO RMS Force 0.004969 0.000300 NO Maximum Displacement 0.199320 0.001800 NO RMS Displacement 0.066913 0.001200 NO Predicted change in Energy=-1.332648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136769 -3.655525 -1.116294 2 6 0 -1.944015 -2.532099 -1.889873 3 6 0 -2.177319 -1.270413 -1.397004 4 6 0 -0.190403 -1.101071 -0.214076 5 6 0 0.289152 -2.341769 -0.560337 6 6 0 -0.156305 -3.486733 0.062792 7 1 0 -1.952676 -4.635073 -1.511787 8 1 0 -1.339976 -2.626577 -2.775508 9 1 0 0.792265 -2.444849 -1.506060 10 1 0 -0.613872 -3.419816 1.031991 11 1 0 0.225851 -4.449400 -0.214782 12 1 0 -2.778159 -3.604275 -0.256536 13 1 0 -2.084993 -0.403496 -2.022132 14 1 0 -2.802233 -1.147850 -0.531561 15 1 0 -0.669590 -0.966088 0.738127 16 1 0 0.204429 -0.208371 -0.659105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377558 0.000000 3 C 2.401916 1.374482 0.000000 4 C 3.335802 2.816255 2.318583 0.000000 5 C 2.814273 2.605941 2.816255 1.374482 0.000000 6 C 2.311054 2.814273 3.335802 2.401916 1.377558 7 H 1.072296 2.136709 3.374104 4.156781 3.345190 8 H 2.108697 1.076169 2.107272 3.195249 2.764445 9 H 3.193257 2.764445 3.195249 2.107272 1.076169 10 H 2.643842 3.330857 3.600599 2.666193 2.124417 11 H 2.650459 3.345190 4.156781 3.374104 2.136709 12 H 1.073868 2.124417 2.666193 3.600599 3.330857 13 H 3.376229 2.137362 1.072779 2.710194 3.395631 14 H 2.659547 2.120776 1.074491 2.631472 3.314051 15 H 3.581140 3.314051 2.631472 1.074491 2.120776 16 H 4.192028 3.395631 2.710194 1.072779 2.137362 6 7 8 9 10 6 C 0.000000 7 H 2.650459 0.000000 8 H 3.193257 2.450806 0.000000 9 H 2.108697 3.511669 2.488167 0.000000 10 H 1.073868 3.120906 3.956451 3.060961 0.000000 11 H 1.072296 2.542179 3.511669 2.450806 1.821983 12 H 2.643842 1.821983 3.060961 3.956451 2.525562 13 H 4.192028 4.264295 2.462664 3.565399 4.537626 14 H 3.581140 3.720661 3.059432 3.943637 3.520717 15 H 2.659547 4.491089 3.943637 3.059432 2.471890 16 H 3.376229 4.997585 3.565399 2.462664 3.720591 11 12 13 14 15 11 H 0.000000 12 H 3.120906 0.000000 13 H 4.997585 3.720591 0.000000 14 H 4.491089 2.471890 1.813918 0.000000 15 H 3.720661 3.520717 3.152603 2.488637 0.000000 16 H 4.264295 4.537626 2.671586 3.152603 1.813918 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197759 1.201160 1.155527 2 6 0 0.457940 -0.001330 1.302970 3 6 0 -0.197759 -1.200753 1.159292 4 6 0 -0.197759 -1.200753 -1.159292 5 6 0 0.457940 -0.001330 -1.302970 6 6 0 -0.197759 1.201160 -1.155527 7 1 0 0.323779 2.130924 1.271090 8 1 0 1.532496 -0.000911 1.244083 9 1 0 1.532496 -0.000911 -1.244083 10 1 0 -1.265548 1.240087 -1.262781 11 1 0 0.323779 2.130924 -1.271090 12 1 0 -1.265548 1.240087 1.262781 13 1 0 0.303176 -2.132830 1.335793 14 1 0 -1.268433 -1.231732 1.244318 15 1 0 -1.268433 -1.231732 -1.244318 16 1 0 0.303176 -2.132830 -1.335793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036606 3.6134743 2.3498969 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3398533074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968336 0.000000 0.000000 0.249651 Ang= 28.91 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.590477980 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013637665 0.002944166 0.000049527 2 6 -0.019552547 -0.002777008 0.001559055 3 6 0.009184358 0.000990711 0.001423388 4 6 -0.005673692 -0.000275621 -0.007422481 5 6 0.008149312 -0.000416016 0.018051597 6 6 -0.006804307 0.001201924 -0.012120778 7 1 -0.000467731 0.000122489 -0.000342759 8 1 -0.005788996 -0.000298808 -0.002631721 9 1 0.005052151 0.000625169 0.003822649 10 1 -0.000466986 -0.000585887 -0.000314742 11 1 0.000503626 0.000205276 0.000235547 12 1 0.000567451 -0.000497723 0.000301119 13 1 0.003337296 -0.000222690 0.000337392 14 1 0.000167102 -0.000168698 -0.000050277 15 1 -0.000013246 -0.000184069 -0.000157648 16 1 -0.001831456 -0.000663216 -0.002739869 ------------------------------------------------------------------- Cartesian Forces: Max 0.019552547 RMS 0.005505150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008655867 RMS 0.003134943 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 --- -0.21998 0.00614 0.01540 0.01658 0.02040 Eigenvalues --- 0.02437 0.03865 0.04977 0.05438 0.05852 Eigenvalues --- 0.06219 0.06235 0.06745 0.07026 0.07235 Eigenvalues --- 0.07853 0.07915 0.07928 0.07946 0.08853 Eigenvalues --- 0.09027 0.09199 0.14106 0.15221 0.15232 Eigenvalues --- 0.16056 0.18237 0.32007 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.38801 0.39319 0.40694 Eigenvalues --- 0.41427 0.491101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.57578 -0.56209 0.18523 0.18523 -0.17735 R10 D35 D17 D36 D20 1 -0.17735 0.14035 -0.14035 0.13643 -0.13643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06524 0.18523 -0.00145 -0.21998 2 R2 -0.57593 -0.56209 0.00000 0.00614 3 R3 0.00407 -0.00110 -0.01806 0.01540 4 R4 0.00338 -0.00098 0.00000 0.01658 5 R5 -0.06624 -0.17735 0.00000 0.02040 6 R6 -0.00001 0.01979 -0.00970 0.02437 7 R7 0.57389 0.57578 0.00000 0.03865 8 R8 -0.00426 -0.00243 0.00000 0.04977 9 R9 -0.00354 0.00096 -0.00178 0.05438 10 R10 -0.06624 -0.17735 0.00000 0.05852 11 R11 -0.00354 0.00096 -0.00741 0.06219 12 R12 -0.00426 -0.00243 0.00000 0.06235 13 R13 0.06524 0.18523 0.00111 0.06745 14 R14 -0.00001 0.01979 0.00086 0.07026 15 R15 0.00338 -0.00098 0.00000 0.07235 16 R16 0.00407 -0.00110 0.00000 0.07853 17 A1 0.11043 0.10592 0.00033 0.07915 18 A2 -0.02798 -0.02228 0.00000 0.07928 19 A3 -0.01587 -0.02154 0.00004 0.07946 20 A4 0.04099 -0.00073 0.00120 0.08853 21 A5 0.00789 0.02519 0.00000 0.09027 22 A6 -0.01410 -0.00369 -0.00057 0.09199 23 A7 -0.00057 -0.04166 0.00000 0.14106 24 A8 -0.01225 0.02201 0.00000 0.15221 25 A9 0.01223 0.01742 0.00186 0.15232 26 A10 -0.10653 -0.09926 -0.00708 0.16056 27 A11 0.03356 0.02659 0.00000 0.18237 28 A12 0.01566 0.02287 0.01009 0.32007 29 A13 -0.04198 -0.02458 -0.00015 0.36028 30 A14 -0.01247 -0.00252 0.00000 0.36030 31 A15 0.01553 0.00179 0.00000 0.36030 32 A16 -0.10653 -0.09926 -0.00014 0.36031 33 A17 -0.01247 -0.00252 0.00006 0.36056 34 A18 -0.04198 -0.02458 0.00000 0.36058 35 A19 0.01566 0.02287 0.00000 0.36058 36 A20 0.03356 0.02659 -0.00017 0.36063 37 A21 0.01553 0.00179 0.00000 0.36369 38 A22 -0.00057 -0.04166 -0.00613 0.38801 39 A23 0.01223 0.01742 0.00000 0.39319 40 A24 -0.01225 0.02201 -0.00069 0.40694 41 A25 0.11043 0.10592 0.00000 0.41427 42 A26 0.00789 0.02519 -0.01368 0.49110 43 A27 0.04099 -0.00073 0.000001000.00000 44 A28 -0.01587 -0.02154 0.000001000.00000 45 A29 -0.02798 -0.02228 0.000001000.00000 46 A30 -0.01410 -0.00369 0.000001000.00000 47 D1 -0.05610 -0.05971 0.000001000.00000 48 D2 -0.05618 -0.06439 0.000001000.00000 49 D3 -0.16814 -0.12065 0.000001000.00000 50 D4 -0.16822 -0.12534 0.000001000.00000 51 D5 0.01569 0.02843 0.000001000.00000 52 D6 0.01562 0.02375 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00519 0.00177 0.000001000.00000 55 D9 -0.00092 0.00226 0.000001000.00000 56 D10 0.00092 -0.00226 0.000001000.00000 57 D11 0.00610 -0.00049 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00519 -0.00177 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00610 0.00049 0.000001000.00000 62 D16 -0.06302 -0.05301 0.000001000.00000 63 D17 -0.17411 -0.14035 0.000001000.00000 64 D18 0.01114 0.00390 0.000001000.00000 65 D19 -0.05876 -0.04910 0.000001000.00000 66 D20 -0.16985 -0.13643 0.000001000.00000 67 D21 0.01540 0.00781 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00252 -0.00760 0.000001000.00000 70 D24 -0.00340 -0.00464 0.000001000.00000 71 D25 0.00340 0.00464 0.000001000.00000 72 D26 0.00592 -0.00296 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00252 0.00760 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00592 0.00296 0.000001000.00000 77 D31 0.06302 0.05301 0.000001000.00000 78 D32 0.05876 0.04910 0.000001000.00000 79 D33 -0.01114 -0.00390 0.000001000.00000 80 D34 -0.01540 -0.00781 0.000001000.00000 81 D35 0.17411 0.14035 0.000001000.00000 82 D36 0.16985 0.13643 0.000001000.00000 83 D37 0.05610 0.05971 0.000001000.00000 84 D38 -0.01569 -0.02843 0.000001000.00000 85 D39 0.16814 0.12065 0.000001000.00000 86 D40 0.05618 0.06439 0.000001000.00000 87 D41 -0.01562 -0.02375 0.000001000.00000 88 D42 0.16822 0.12534 0.000001000.00000 RFO step: Lambda0=9.597815555D-06 Lambda=-1.49956030D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.06255922 RMS(Int)= 0.00213617 Iteration 2 RMS(Cart)= 0.00316522 RMS(Int)= 0.00049868 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00049866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049866 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60321 -0.00401 0.00000 0.00111 0.00113 2.60433 R2 4.36726 0.00002 0.00000 -0.16240 -0.16232 4.20494 R3 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 R4 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R5 2.59739 -0.00112 0.00000 0.00511 0.00509 2.60249 R6 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03509 R7 4.38149 -0.00128 0.00000 -0.18466 -0.18474 4.19675 R8 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R9 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R10 2.59739 -0.00112 0.00000 0.00511 0.00509 2.60249 R11 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R12 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R13 2.60321 -0.00401 0.00000 0.00111 0.00113 2.60433 R14 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03509 R15 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R16 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 A1 1.67803 0.00416 0.00000 0.05745 0.05675 1.73478 A2 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10643 A3 2.08776 0.00016 0.00000 -0.00171 -0.00078 2.08698 A4 1.67878 0.00303 0.00000 0.02608 0.02604 1.70482 A5 1.67084 -0.00617 0.00000 -0.05911 -0.05883 1.61201 A6 2.02799 0.00015 0.00000 -0.00552 -0.00530 2.02269 A7 2.12172 0.00362 0.00000 -0.00403 -0.00452 2.11720 A8 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A9 2.06117 -0.00213 0.00000 -0.00382 -0.00401 2.05717 A10 1.67552 0.00430 0.00000 0.06171 0.06098 1.73650 A11 2.11557 -0.00086 0.00000 -0.00480 -0.00493 2.11064 A12 2.08546 -0.00005 0.00000 -0.00121 -0.00027 2.08519 A13 1.73607 0.00092 0.00000 -0.01096 -0.01075 1.72532 A14 1.65001 -0.00580 0.00000 -0.05114 -0.05097 1.59904 A15 2.01221 0.00102 0.00000 0.00474 0.00404 2.01626 A16 1.67552 0.00430 0.00000 0.06171 0.06098 1.73650 A17 1.65001 -0.00580 0.00000 -0.05114 -0.05097 1.59904 A18 1.73607 0.00092 0.00000 -0.01096 -0.01075 1.72532 A19 2.08546 -0.00005 0.00000 -0.00121 -0.00027 2.08519 A20 2.11557 -0.00086 0.00000 -0.00480 -0.00493 2.11064 A21 2.01221 0.00102 0.00000 0.00474 0.00404 2.01626 A22 2.12172 0.00362 0.00000 -0.00403 -0.00452 2.11720 A23 2.06117 -0.00213 0.00000 -0.00382 -0.00401 2.05717 A24 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A25 1.67803 0.00416 0.00000 0.05745 0.05675 1.73478 A26 1.67084 -0.00617 0.00000 -0.05911 -0.05883 1.61201 A27 1.67878 0.00303 0.00000 0.02608 0.02604 1.70482 A28 2.08776 0.00016 0.00000 -0.00171 -0.00078 2.08698 A29 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10643 A30 2.02799 0.00015 0.00000 -0.00552 -0.00530 2.02269 D1 -1.38011 0.00866 0.00000 0.11001 0.11015 -1.26996 D2 1.45102 0.00517 0.00000 0.06775 0.06776 1.51877 D3 3.14027 0.00261 0.00000 0.04335 0.04357 -3.09934 D4 -0.31179 -0.00088 0.00000 0.00109 0.00118 -0.31060 D5 0.36838 0.00396 0.00000 0.07482 0.07486 0.44324 D6 -3.08368 0.00047 0.00000 0.03256 0.03247 -3.05121 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10645 -0.00023 0.00000 -0.00230 -0.00335 2.10311 D9 -2.13118 -0.00063 0.00000 -0.01378 -0.01520 -2.14638 D10 2.13118 0.00063 0.00000 0.01378 0.01520 2.14638 D11 -2.04556 0.00040 0.00000 0.01149 0.01185 -2.03370 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.10645 0.00023 0.00000 0.00230 0.00335 -2.10311 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.04556 -0.00040 0.00000 -0.01149 -0.01185 2.03370 D16 1.37873 -0.00857 0.00000 -0.10765 -0.10785 1.27088 D17 -3.07361 -0.00488 0.00000 -0.08167 -0.08188 3.12770 D18 -0.34349 -0.00433 0.00000 -0.08414 -0.08416 -0.42766 D19 -1.45203 -0.00505 0.00000 -0.06540 -0.06547 -1.51750 D20 0.37881 -0.00136 0.00000 -0.03942 -0.03950 0.33931 D21 3.10893 -0.00081 0.00000 -0.04189 -0.04178 3.06715 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10001 0.00037 0.00000 0.00037 0.00127 -2.09875 D24 2.14815 0.00047 0.00000 0.00895 0.00917 2.15733 D25 -2.14815 -0.00047 0.00000 -0.00895 -0.00917 -2.15733 D26 2.03502 -0.00011 0.00000 -0.00859 -0.00791 2.02711 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10001 -0.00037 0.00000 -0.00037 -0.00127 2.09875 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.03502 0.00011 0.00000 0.00859 0.00791 -2.02711 D31 -1.37873 0.00857 0.00000 0.10765 0.10785 -1.27088 D32 1.45203 0.00505 0.00000 0.06540 0.06547 1.51750 D33 0.34349 0.00433 0.00000 0.08414 0.08416 0.42766 D34 -3.10893 0.00081 0.00000 0.04189 0.04178 -3.06715 D35 3.07361 0.00488 0.00000 0.08167 0.08188 -3.12770 D36 -0.37881 0.00136 0.00000 0.03942 0.03950 -0.33931 D37 1.38011 -0.00866 0.00000 -0.11001 -0.11015 1.26996 D38 -0.36838 -0.00396 0.00000 -0.07482 -0.07486 -0.44324 D39 -3.14027 -0.00261 0.00000 -0.04335 -0.04357 3.09934 D40 -1.45102 -0.00517 0.00000 -0.06775 -0.06776 -1.51877 D41 3.08368 -0.00047 0.00000 -0.03256 -0.03247 3.05121 D42 0.31179 0.00088 0.00000 -0.00109 -0.00118 0.31060 Item Value Threshold Converged? Maximum Force 0.008656 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.216757 0.001800 NO RMS Displacement 0.062406 0.001200 NO Predicted change in Energy=-8.342178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.096421 -3.653332 -1.100201 2 6 0 -1.980914 -2.533733 -1.895477 3 6 0 -2.133389 -1.267691 -1.375375 4 6 0 -0.230248 -1.105489 -0.242323 5 6 0 0.311553 -2.338349 -0.530638 6 6 0 -0.189564 -3.490813 0.035063 7 1 0 -1.937753 -4.632704 -1.507385 8 1 0 -1.454679 -2.634133 -2.829692 9 1 0 0.894356 -2.433928 -1.431174 10 1 0 -0.702989 -3.439107 0.976756 11 1 0 0.214710 -4.449253 -0.225897 12 1 0 -2.685673 -3.608089 -0.203652 13 1 0 -2.029711 -0.400023 -1.997293 14 1 0 -2.712687 -1.129841 -0.481530 15 1 0 -0.757566 -0.963209 0.682468 16 1 0 0.156361 -0.213707 -0.695796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378154 0.000000 3 C 2.401743 1.377177 0.000000 4 C 3.272623 2.799577 2.220825 0.000000 5 C 2.802128 2.675138 2.799577 1.377177 0.000000 6 C 2.225160 2.802128 3.272623 2.401743 1.378154 7 H 1.072448 2.134984 3.373279 4.117912 3.358196 8 H 2.107543 1.076922 2.107807 3.245067 2.914226 9 H 3.246727 2.914226 3.245067 2.107807 1.076922 10 H 2.510238 3.271471 3.506225 2.674960 2.124429 11 H 2.596002 3.358196 4.117912 3.373279 2.134984 12 H 1.073809 2.124429 2.674960 3.506225 3.271471 13 H 3.375388 2.136695 1.072557 2.610683 3.374863 14 H 2.670308 2.122652 1.074033 2.494056 3.257136 15 H 3.493881 3.257136 2.494056 1.074033 2.122652 16 H 4.131536 3.374863 2.610683 1.072557 2.136695 6 7 8 9 10 6 C 0.000000 7 H 2.596002 0.000000 8 H 3.246727 2.444615 0.000000 9 H 2.107543 3.586261 2.741149 0.000000 10 H 1.073809 3.019979 3.962584 3.059415 0.000000 11 H 1.072448 2.511765 3.586261 2.444615 1.819049 12 H 2.510238 1.819049 3.059415 3.962584 2.313645 13 H 4.131536 4.261931 2.452509 3.606581 4.454345 14 H 3.493881 3.731347 3.059305 3.951358 3.390899 15 H 2.670308 4.433227 3.951358 3.059305 2.493924 16 H 3.375388 4.956968 3.606581 2.452509 3.733513 11 12 13 14 15 11 H 0.000000 12 H 3.019979 0.000000 13 H 4.956968 3.733513 0.000000 14 H 4.433227 2.493924 1.815662 0.000000 15 H 3.731347 3.390899 3.019379 2.281482 0.000000 16 H 4.261931 4.454345 2.550984 3.019379 1.815662 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191640 1.200983 1.112580 2 6 0 0.444568 -0.000652 1.337569 3 6 0 -0.191640 -1.200759 1.110412 4 6 0 -0.191640 -1.200759 -1.110412 5 6 0 0.444568 -0.000652 -1.337569 6 6 0 -0.191640 1.200983 -1.112580 7 1 0 0.325619 2.129450 1.255883 8 1 0 1.520984 0.000110 1.370575 9 1 0 1.520984 0.000110 -1.370575 10 1 0 -1.263433 1.249653 -1.156823 11 1 0 0.325619 2.129450 -1.255883 12 1 0 -1.263433 1.249653 1.156823 13 1 0 0.313473 -2.132418 1.275492 14 1 0 -1.264365 -1.244220 1.140741 15 1 0 -1.264365 -1.244220 -1.140741 16 1 0 0.313473 -2.132418 -1.275492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200446 3.7210032 2.3883940 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5940980306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000370 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598473977 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009691317 0.001675143 0.000003775 2 6 -0.011792394 -0.001416308 0.001966344 3 6 0.008616373 0.000566211 0.001527931 4 6 -0.005445734 -0.000632284 -0.006844067 5 6 0.003985382 -0.000071590 0.011359780 6 6 -0.004755653 0.000443847 -0.008597354 7 1 -0.001291512 -0.000109297 -0.000624888 8 1 -0.004460285 -0.000079865 -0.001227430 9 1 0.003173985 0.000570793 0.003317699 10 1 0.001426498 -0.000298612 0.000639812 11 1 0.001165475 0.000100109 0.000837901 12 1 -0.001190737 -0.000521676 -0.000918382 13 1 0.000115140 -0.000251217 -0.000619327 14 1 -0.001919852 -0.000053216 -0.001436834 15 1 0.002162967 0.000294757 0.000993907 16 1 0.000519031 -0.000216794 -0.000378867 ------------------------------------------------------------------- Cartesian Forces: Max 0.011792394 RMS 0.003823076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004860645 RMS 0.001831453 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 --- -0.21970 0.00608 0.01558 0.01668 0.02061 Eigenvalues --- 0.02453 0.03993 0.05167 0.05245 0.05970 Eigenvalues --- 0.06282 0.06565 0.06685 0.06812 0.06894 Eigenvalues --- 0.07992 0.08064 0.08117 0.08117 0.08705 Eigenvalues --- 0.09230 0.09495 0.14923 0.15032 0.15038 Eigenvalues --- 0.16118 0.18678 0.31817 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.38766 0.39286 0.40657 Eigenvalues --- 0.41442 0.490821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58119 -0.56455 0.18452 0.18452 -0.17673 R10 D35 D17 D36 D20 1 -0.17673 0.13715 -0.13715 0.13435 -0.13435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06510 0.18452 -0.00091 -0.21970 2 R2 -0.57780 -0.56455 0.00000 0.00608 3 R3 0.00411 -0.00110 0.00000 0.01558 4 R4 0.00342 -0.00100 -0.01029 0.01668 5 R5 -0.06564 -0.17673 0.00000 0.02061 6 R6 0.00000 0.01977 -0.00539 0.02453 7 R7 0.57520 0.58119 0.00000 0.03993 8 R8 -0.00422 -0.00242 0.00000 0.05167 9 R9 -0.00351 0.00096 -0.00054 0.05245 10 R10 -0.06564 -0.17673 0.00000 0.05970 11 R11 -0.00351 0.00096 0.00000 0.06282 12 R12 -0.00422 -0.00242 0.00007 0.06565 13 R13 0.06510 0.18452 -0.00115 0.06685 14 R14 0.00000 0.01977 0.00079 0.06812 15 R15 0.00342 -0.00100 0.00000 0.06894 16 R16 0.00411 -0.00110 0.00000 0.07992 17 A1 0.10939 0.10491 0.00010 0.08064 18 A2 -0.03409 -0.02630 0.00012 0.08117 19 A3 -0.01508 -0.02090 0.00000 0.08117 20 A4 0.04273 0.00062 0.00000 0.08705 21 A5 0.00806 0.02501 0.00063 0.09230 22 A6 -0.01396 -0.00428 0.00028 0.09495 23 A7 -0.00038 -0.03969 0.00000 0.14923 24 A8 -0.01143 0.02136 0.00087 0.15032 25 A9 0.01136 0.01598 0.00000 0.15038 26 A10 -0.10674 -0.09508 -0.00475 0.16118 27 A11 0.03623 0.02742 0.00000 0.18678 28 A12 0.01479 0.02205 0.00643 0.31817 29 A13 -0.04302 -0.02793 -0.00013 0.36028 30 A14 -0.01114 -0.00234 0.00000 0.36030 31 A15 0.01422 0.00162 0.00000 0.36030 32 A16 -0.10674 -0.09508 -0.00012 0.36031 33 A17 -0.01114 -0.00234 0.00016 0.36056 34 A18 -0.04302 -0.02793 0.00000 0.36058 35 A19 0.01479 0.02205 0.00000 0.36058 36 A20 0.03623 0.02742 0.00025 0.36064 37 A21 0.01422 0.00162 0.00000 0.36369 38 A22 -0.00038 -0.03969 -0.00458 0.38766 39 A23 0.01136 0.01598 0.00000 0.39286 40 A24 -0.01143 0.02136 0.00032 0.40657 41 A25 0.10939 0.10491 0.00000 0.41442 42 A26 0.00806 0.02501 -0.00842 0.49082 43 A27 0.04273 0.00062 0.000001000.00000 44 A28 -0.01508 -0.02090 0.000001000.00000 45 A29 -0.03409 -0.02630 0.000001000.00000 46 A30 -0.01396 -0.00428 0.000001000.00000 47 D1 -0.05563 -0.05866 0.000001000.00000 48 D2 -0.05484 -0.06248 0.000001000.00000 49 D3 -0.16801 -0.11978 0.000001000.00000 50 D4 -0.16722 -0.12360 0.000001000.00000 51 D5 0.01542 0.02820 0.000001000.00000 52 D6 0.01621 0.02438 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00220 -0.00074 0.000001000.00000 55 D9 -0.00575 -0.00073 0.000001000.00000 56 D10 0.00575 0.00073 0.000001000.00000 57 D11 0.00795 -0.00001 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00220 0.00074 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00795 0.00001 0.000001000.00000 62 D16 -0.06045 -0.04870 0.000001000.00000 63 D17 -0.17204 -0.13715 0.000001000.00000 64 D18 0.01217 0.00494 0.000001000.00000 65 D19 -0.05681 -0.04590 0.000001000.00000 66 D20 -0.16840 -0.13435 0.000001000.00000 67 D21 0.01580 0.00774 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00112 -0.00967 0.000001000.00000 70 D24 -0.00662 -0.00787 0.000001000.00000 71 D25 0.00662 0.00787 0.000001000.00000 72 D26 0.00775 -0.00180 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00112 0.00967 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00775 0.00180 0.000001000.00000 77 D31 0.06045 0.04870 0.000001000.00000 78 D32 0.05681 0.04590 0.000001000.00000 79 D33 -0.01217 -0.00494 0.000001000.00000 80 D34 -0.01580 -0.00774 0.000001000.00000 81 D35 0.17204 0.13715 0.000001000.00000 82 D36 0.16840 0.13435 0.000001000.00000 83 D37 0.05563 0.05866 0.000001000.00000 84 D38 -0.01542 -0.02820 0.000001000.00000 85 D39 0.16801 0.11978 0.000001000.00000 86 D40 0.05484 0.06248 0.000001000.00000 87 D41 -0.01621 -0.02438 0.000001000.00000 88 D42 0.16722 0.12360 0.000001000.00000 RFO step: Lambda0=3.738646011D-06 Lambda=-6.09345804D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05295696 RMS(Int)= 0.00223260 Iteration 2 RMS(Cart)= 0.00313690 RMS(Int)= 0.00064208 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00064206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064206 ClnCor: largest displacement from symmetrization is 1.81D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R2 4.20494 0.00156 0.00000 -0.15604 -0.15594 4.04901 R3 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R4 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R5 2.60249 -0.00054 0.00000 0.00712 0.00709 2.60958 R6 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03631 R7 4.19675 0.00105 0.00000 -0.17210 -0.17220 4.02455 R8 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R9 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R10 2.60249 -0.00054 0.00000 0.00712 0.00709 2.60958 R11 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R12 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R13 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R14 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03631 R15 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R16 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 A1 1.73478 0.00214 0.00000 0.05726 0.05647 1.79125 A2 2.10643 -0.00066 0.00000 -0.00719 -0.00985 2.09659 A3 2.08698 -0.00019 0.00000 -0.00839 -0.00844 2.07854 A4 1.70482 0.00241 0.00000 0.04168 0.04164 1.74646 A5 1.61201 -0.00237 0.00000 -0.02972 -0.02918 1.58283 A6 2.02269 -0.00004 0.00000 -0.01242 -0.01260 2.01008 A7 2.11720 0.00208 0.00000 -0.01010 -0.01061 2.10660 A8 2.05534 -0.00127 0.00000 0.00026 0.00019 2.05554 A9 2.05717 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A10 1.73650 0.00215 0.00000 0.06007 0.05922 1.79572 A11 2.11064 -0.00080 0.00000 -0.01110 -0.01246 2.09818 A12 2.08519 -0.00031 0.00000 -0.00867 -0.00909 2.07610 A13 1.72532 0.00175 0.00000 0.01397 0.01438 1.73970 A14 1.59904 -0.00187 0.00000 -0.01296 -0.01249 1.58655 A15 2.01626 0.00026 0.00000 -0.00565 -0.00609 2.01017 A16 1.73650 0.00215 0.00000 0.06007 0.05922 1.79572 A17 1.59904 -0.00187 0.00000 -0.01296 -0.01249 1.58655 A18 1.72532 0.00175 0.00000 0.01397 0.01438 1.73970 A19 2.08519 -0.00031 0.00000 -0.00867 -0.00909 2.07610 A20 2.11064 -0.00080 0.00000 -0.01110 -0.01246 2.09818 A21 2.01626 0.00026 0.00000 -0.00565 -0.00609 2.01017 A22 2.11720 0.00208 0.00000 -0.01010 -0.01061 2.10660 A23 2.05717 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A24 2.05534 -0.00127 0.00000 0.00026 0.00019 2.05554 A25 1.73478 0.00214 0.00000 0.05726 0.05647 1.79125 A26 1.61201 -0.00237 0.00000 -0.02972 -0.02918 1.58283 A27 1.70482 0.00241 0.00000 0.04168 0.04164 1.74646 A28 2.08698 -0.00019 0.00000 -0.00839 -0.00844 2.07854 A29 2.10643 -0.00066 0.00000 -0.00719 -0.00985 2.09659 A30 2.02269 -0.00004 0.00000 -0.01242 -0.01260 2.01008 D1 -1.26996 0.00486 0.00000 0.10934 0.10945 -1.16052 D2 1.51877 0.00309 0.00000 0.07609 0.07605 1.59482 D3 -3.09934 0.00075 0.00000 0.02368 0.02419 -3.07516 D4 -0.31060 -0.00102 0.00000 -0.00957 -0.00921 -0.31982 D5 0.44324 0.00330 0.00000 0.10648 0.10629 0.54953 D6 -3.05121 0.00153 0.00000 0.07324 0.07289 -2.97832 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10311 -0.00039 0.00000 -0.00670 -0.00756 2.09555 D9 -2.14638 -0.00057 0.00000 -0.01968 -0.02142 -2.16779 D10 2.14638 0.00057 0.00000 0.01968 0.02142 2.16779 D11 -2.03370 0.00017 0.00000 0.01298 0.01386 -2.01985 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.10311 0.00039 0.00000 0.00670 0.00756 -2.09555 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.03370 -0.00017 0.00000 -0.01298 -0.01386 2.01985 D16 1.27088 -0.00486 0.00000 -0.10785 -0.10803 1.16285 D17 3.12770 -0.00157 0.00000 -0.05426 -0.05477 3.07293 D18 -0.42766 -0.00386 0.00000 -0.12607 -0.12584 -0.55349 D19 -1.51750 -0.00309 0.00000 -0.07473 -0.07478 -1.59228 D20 0.33931 0.00020 0.00000 -0.02115 -0.02151 0.31780 D21 3.06715 -0.00209 0.00000 -0.09295 -0.09258 2.97456 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09875 0.00043 0.00000 0.00377 0.00406 -2.09468 D24 2.15733 0.00033 0.00000 0.01043 0.01117 2.16850 D25 -2.15733 -0.00033 0.00000 -0.01043 -0.01117 -2.16850 D26 2.02711 0.00010 0.00000 -0.00667 -0.00711 2.02000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09875 -0.00043 0.00000 -0.00377 -0.00406 2.09468 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.02711 -0.00010 0.00000 0.00667 0.00711 -2.02000 D31 -1.27088 0.00486 0.00000 0.10785 0.10803 -1.16285 D32 1.51750 0.00309 0.00000 0.07473 0.07478 1.59228 D33 0.42766 0.00386 0.00000 0.12607 0.12584 0.55349 D34 -3.06715 0.00209 0.00000 0.09295 0.09258 -2.97456 D35 -3.12770 0.00157 0.00000 0.05426 0.05477 -3.07293 D36 -0.33931 -0.00020 0.00000 0.02115 0.02151 -0.31780 D37 1.26996 -0.00486 0.00000 -0.10934 -0.10945 1.16052 D38 -0.44324 -0.00330 0.00000 -0.10648 -0.10629 -0.54953 D39 3.09934 -0.00075 0.00000 -0.02368 -0.02419 3.07516 D40 -1.51877 -0.00309 0.00000 -0.07609 -0.07605 -1.59482 D41 3.05121 -0.00153 0.00000 -0.07324 -0.07289 2.97832 D42 0.31060 0.00102 0.00000 0.00957 0.00921 0.31982 Item Value Threshold Converged? Maximum Force 0.004861 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.241735 0.001800 NO RMS Displacement 0.052727 0.001200 NO Predicted change in Energy=-3.757566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056076 -3.649831 -1.087600 2 6 0 -2.020244 -2.535111 -1.898341 3 6 0 -2.091414 -1.266835 -1.356696 4 6 0 -0.266364 -1.111289 -0.270136 5 6 0 0.332665 -2.334576 -0.497516 6 6 0 -0.219933 -3.493339 0.005564 7 1 0 -1.938857 -4.628407 -1.511967 8 1 0 -1.582600 -2.640168 -2.877417 9 1 0 0.996804 -2.420329 -1.341747 10 1 0 -0.760071 -3.454415 0.932566 11 1 0 0.218696 -4.444522 -0.227449 12 1 0 -2.618360 -3.612795 -0.173782 13 1 0 -1.999575 -0.404144 -1.987967 14 1 0 -2.658954 -1.116704 -0.458048 15 1 0 -0.804930 -0.958688 0.645761 16 1 0 0.134597 -0.222251 -0.717370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378834 0.000000 3 C 2.398401 1.380930 0.000000 4 C 3.211777 2.784675 2.129698 0.000000 5 C 2.790013 2.745670 2.784675 1.380930 0.000000 6 C 2.142643 2.790013 3.211777 2.398401 1.378834 7 H 1.073051 2.130210 3.368612 4.087725 3.383871 8 H 2.108802 1.077571 2.111286 3.296644 3.070106 9 H 3.300961 3.070106 3.296644 2.111286 1.077571 10 H 2.408088 3.232211 3.434924 2.679642 2.119728 11 H 2.558511 3.383871 4.087725 3.368612 2.130210 12 H 1.073591 2.119728 2.679642 3.434924 3.232211 13 H 3.368729 2.132952 1.072928 2.540673 3.374515 14 H 2.678905 2.119970 1.073410 2.399964 3.230255 15 H 3.436882 3.230255 2.399964 1.073410 2.119970 16 H 4.084656 3.374515 2.540673 1.072928 2.132952 6 7 8 9 10 6 C 0.000000 7 H 2.558511 0.000000 8 H 3.300961 2.438128 0.000000 9 H 2.108802 3.677321 3.009973 0.000000 10 H 1.073591 2.956947 3.981900 3.054250 0.000000 11 H 1.073051 2.517705 3.677321 2.438128 1.812161 12 H 2.408088 1.812161 3.054250 3.981900 2.168485 13 H 4.084656 4.251430 2.442293 3.668909 4.401141 14 H 3.436882 3.736488 3.054968 3.980569 3.317297 15 H 2.678905 4.405498 3.980569 3.054968 2.512554 16 H 3.368729 4.934045 3.668909 2.442293 3.737593 11 12 13 14 15 11 H 0.000000 12 H 2.956947 0.000000 13 H 4.934045 3.737593 0.000000 14 H 4.405498 2.512554 1.811953 0.000000 15 H 3.736488 3.317297 2.944693 2.163508 0.000000 16 H 4.251430 4.401141 2.490420 2.944693 1.811953 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183455 1.199076 1.071321 2 6 0 0.427382 0.000264 1.372835 3 6 0 -0.183455 -1.199316 1.064849 4 6 0 -0.183455 -1.199316 -1.064849 5 6 0 0.427382 0.000264 -1.372835 6 6 0 -0.183455 1.199076 -1.071321 7 1 0 0.325443 2.124978 1.258852 8 1 0 1.496819 0.000887 1.504987 9 1 0 1.496819 0.000887 -1.504987 10 1 0 -1.255432 1.256487 -1.084243 11 1 0 0.325443 2.124978 -1.258852 12 1 0 -1.255432 1.256487 1.084243 13 1 0 0.325567 -2.126430 1.245210 14 1 0 -1.255230 -1.256065 1.081754 15 1 0 -1.255230 -1.256065 -1.081754 16 1 0 0.325567 -2.126430 -1.245210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572980 3.8028895 2.4156501 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6910019560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000523 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602093634 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001644729 -0.001069848 -0.001682117 2 6 -0.003228151 -0.000642699 0.001271416 3 6 0.004163838 0.001544643 -0.000164473 4 6 -0.002001274 0.001019199 -0.003834926 5 6 0.000481843 -0.000326502 0.003480193 6 6 0.000833863 -0.001138957 -0.002164873 7 1 -0.000677803 -0.000386245 -0.000302664 8 1 -0.002288695 0.000105148 0.000371636 9 1 0.000734663 0.000362825 0.002171618 10 1 0.001889540 -0.000083453 0.001182279 11 1 0.000630716 -0.000274721 0.000476374 12 1 -0.001909061 -0.000407203 -0.001079250 13 1 -0.001420313 0.000127924 -0.000807034 14 1 -0.002479172 0.000200320 -0.001295539 15 1 0.002269849 0.000605073 0.001531832 16 1 0.001355427 0.000364497 0.000845527 ------------------------------------------------------------------- Cartesian Forces: Max 0.004163838 RMS 0.001587617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004107712 RMS 0.001128701 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 --- -0.21944 0.00603 0.01450 0.01631 0.02078 Eigenvalues --- 0.02520 0.04138 0.04965 0.05252 0.06227 Eigenvalues --- 0.06269 0.06393 0.06600 0.06640 0.07008 Eigenvalues --- 0.07927 0.08189 0.08283 0.08286 0.08679 Eigenvalues --- 0.09689 0.09892 0.14849 0.14872 0.15777 Eigenvalues --- 0.16237 0.19091 0.31542 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.38702 0.39298 0.40600 Eigenvalues --- 0.41483 0.489581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58958 -0.56419 0.18365 0.18365 -0.17609 R10 D35 D17 D36 D20 1 -0.17609 0.13259 -0.13259 0.13131 -0.13131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06475 0.18365 -0.00155 -0.21944 2 R2 -0.57921 -0.56419 0.00000 0.00603 3 R3 0.00414 -0.00113 0.00000 0.01450 4 R4 0.00344 -0.00100 -0.00299 0.01631 5 R5 -0.06499 -0.17609 0.00000 0.02078 6 R6 0.00000 0.01974 -0.00103 0.02520 7 R7 0.57716 0.58958 0.00000 0.04138 8 R8 -0.00420 -0.00243 -0.00013 0.04965 9 R9 -0.00349 0.00099 0.00000 0.05252 10 R10 -0.06499 -0.17609 0.00084 0.06227 11 R11 -0.00349 0.00099 0.00000 0.06269 12 R12 -0.00420 -0.00243 0.00000 0.06393 13 R13 0.06475 0.18365 0.00000 0.06600 14 R14 0.00000 0.01974 -0.00015 0.06640 15 R15 0.00344 -0.00100 0.00365 0.07008 16 R16 0.00414 -0.00113 0.00000 0.07927 17 A1 0.10874 0.10292 -0.00064 0.08189 18 A2 -0.04275 -0.03215 0.00214 0.08283 19 A3 -0.01769 -0.02277 0.00000 0.08286 20 A4 0.04430 0.00114 0.00000 0.08679 21 A5 0.00898 0.02545 0.00077 0.09689 22 A6 -0.01628 -0.00635 0.00169 0.09892 23 A7 -0.00016 -0.03713 -0.00018 0.14849 24 A8 -0.01043 0.02067 0.00000 0.14872 25 A9 0.01032 0.01430 0.00000 0.15777 26 A10 -0.10734 -0.09268 -0.00018 0.16237 27 A11 0.04257 0.03141 0.00000 0.19091 28 A12 0.01826 0.02492 0.00601 0.31542 29 A13 -0.04456 -0.03168 0.00051 0.36029 30 A14 -0.01048 -0.00282 0.00000 0.36030 31 A15 0.01633 0.00433 0.00000 0.36030 32 A16 -0.10734 -0.09268 0.00002 0.36031 33 A17 -0.01048 -0.00282 0.00023 0.36057 34 A18 -0.04456 -0.03168 0.00000 0.36058 35 A19 0.01826 0.02492 0.00000 0.36058 36 A20 0.04257 0.03141 0.00068 0.36064 37 A21 0.01633 0.00433 0.00000 0.36369 38 A22 -0.00016 -0.03713 -0.00531 0.38702 39 A23 0.01032 0.01430 0.00000 0.39298 40 A24 -0.01043 0.02067 0.00217 0.40600 41 A25 0.10874 0.10292 0.00000 0.41483 42 A26 0.00898 0.02545 -0.00270 0.48958 43 A27 0.04430 0.00114 0.000001000.00000 44 A28 -0.01769 -0.02277 0.000001000.00000 45 A29 -0.04275 -0.03215 0.000001000.00000 46 A30 -0.01628 -0.00635 0.000001000.00000 47 D1 -0.05506 -0.05942 0.000001000.00000 48 D2 -0.05361 -0.06206 0.000001000.00000 49 D3 -0.16664 -0.11820 0.000001000.00000 50 D4 -0.16520 -0.12084 0.000001000.00000 51 D5 0.01470 0.02485 0.000001000.00000 52 D6 0.01615 0.02221 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00030 -0.00202 0.000001000.00000 55 D9 -0.01071 -0.00322 0.000001000.00000 56 D10 0.01071 0.00322 0.000001000.00000 57 D11 0.01041 0.00121 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00030 0.00202 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01041 -0.00121 0.000001000.00000 62 D16 -0.05779 -0.04263 0.000001000.00000 63 D17 -0.16897 -0.13259 0.000001000.00000 64 D18 0.01254 0.00786 0.000001000.00000 65 D19 -0.05479 -0.04135 0.000001000.00000 66 D20 -0.16597 -0.13131 0.000001000.00000 67 D21 0.01554 0.00914 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00008 -0.01113 0.000001000.00000 70 D24 -0.01006 -0.01183 0.000001000.00000 71 D25 0.01006 0.01183 0.000001000.00000 72 D26 0.01014 0.00070 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00008 0.01113 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01014 -0.00070 0.000001000.00000 77 D31 0.05779 0.04263 0.000001000.00000 78 D32 0.05479 0.04135 0.000001000.00000 79 D33 -0.01254 -0.00786 0.000001000.00000 80 D34 -0.01554 -0.00914 0.000001000.00000 81 D35 0.16897 0.13259 0.000001000.00000 82 D36 0.16597 0.13131 0.000001000.00000 83 D37 0.05506 0.05942 0.000001000.00000 84 D38 -0.01470 -0.02485 0.000001000.00000 85 D39 0.16664 0.11820 0.000001000.00000 86 D40 0.05361 0.06206 0.000001000.00000 87 D41 -0.01615 -0.02221 0.000001000.00000 88 D42 0.16520 0.12084 0.000001000.00000 RFO step: Lambda0=1.101019156D-05 Lambda=-1.06528897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01541058 RMS(Int)= 0.00026149 Iteration 2 RMS(Cart)= 0.00024096 RMS(Int)= 0.00017005 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017005 ClnCor: largest displacement from symmetrization is 9.86D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60562 0.00063 0.00000 0.00599 0.00599 2.61161 R2 4.04901 0.00411 0.00000 -0.03096 -0.03095 4.01806 R3 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R4 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R5 2.60958 0.00151 0.00000 0.00691 0.00691 2.61649 R6 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R7 4.02455 0.00312 0.00000 -0.02300 -0.02301 4.00154 R8 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R9 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R10 2.60958 0.00151 0.00000 0.00691 0.00691 2.61649 R11 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R12 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R13 2.60562 0.00063 0.00000 0.00599 0.00599 2.61161 R14 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R15 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R16 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 A1 1.79125 -0.00025 0.00000 0.01114 0.01104 1.80229 A2 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A3 2.07854 -0.00040 0.00000 -0.00744 -0.00778 2.07076 A4 1.74646 0.00109 0.00000 0.01577 0.01585 1.76231 A5 1.58283 0.00075 0.00000 0.01806 0.01813 1.60096 A6 2.01008 -0.00023 0.00000 -0.00962 -0.01004 2.00004 A7 2.10660 0.00300 0.00000 0.00496 0.00488 2.11148 A8 2.05554 -0.00137 0.00000 -0.00101 -0.00099 2.05455 A9 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A10 1.79572 -0.00013 0.00000 0.00948 0.00938 1.80510 A11 2.09818 -0.00046 0.00000 -0.00789 -0.00820 2.08998 A12 2.07610 -0.00042 0.00000 -0.00633 -0.00679 2.06931 A13 1.73970 0.00156 0.00000 0.01480 0.01493 1.75463 A14 1.58655 0.00104 0.00000 0.02659 0.02663 1.61318 A15 2.01017 -0.00025 0.00000 -0.00934 -0.00992 2.00025 A16 1.79572 -0.00013 0.00000 0.00948 0.00938 1.80510 A17 1.58655 0.00104 0.00000 0.02659 0.02663 1.61318 A18 1.73970 0.00156 0.00000 0.01480 0.01493 1.75463 A19 2.07610 -0.00042 0.00000 -0.00633 -0.00679 2.06931 A20 2.09818 -0.00046 0.00000 -0.00789 -0.00820 2.08998 A21 2.01017 -0.00025 0.00000 -0.00934 -0.00992 2.00025 A22 2.10660 0.00300 0.00000 0.00496 0.00488 2.11148 A23 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A24 2.05554 -0.00137 0.00000 -0.00101 -0.00099 2.05455 A25 1.79125 -0.00025 0.00000 0.01114 0.01104 1.80229 A26 1.58283 0.00075 0.00000 0.01806 0.01813 1.60096 A27 1.74646 0.00109 0.00000 0.01577 0.01585 1.76231 A28 2.07854 -0.00040 0.00000 -0.00744 -0.00778 2.07076 A29 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A30 2.01008 -0.00023 0.00000 -0.00962 -0.01004 2.00004 D1 -1.16052 0.00115 0.00000 0.02280 0.02287 -1.13765 D2 1.59482 0.00087 0.00000 0.02586 0.02589 1.62071 D3 -3.07516 0.00002 0.00000 -0.00271 -0.00257 -3.07773 D4 -0.31982 -0.00027 0.00000 0.00035 0.00045 -0.31937 D5 0.54953 0.00177 0.00000 0.04854 0.04844 0.59797 D6 -2.97832 0.00148 0.00000 0.05160 0.05146 -2.92685 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09555 -0.00025 0.00000 -0.00129 -0.00130 2.09425 D9 -2.16779 -0.00022 0.00000 -0.00589 -0.00588 -2.17367 D10 2.16779 0.00022 0.00000 0.00589 0.00588 2.17367 D11 -2.01985 -0.00003 0.00000 0.00459 0.00458 -2.01526 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09555 0.00025 0.00000 0.00129 0.00130 -2.09425 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01985 0.00003 0.00000 -0.00459 -0.00458 2.01526 D16 1.16285 -0.00110 0.00000 -0.02371 -0.02376 1.13909 D17 3.07293 0.00054 0.00000 -0.00225 -0.00242 3.07051 D18 -0.55349 -0.00212 0.00000 -0.05885 -0.05873 -0.61222 D19 -1.59228 -0.00086 0.00000 -0.02712 -0.02713 -1.61941 D20 0.31780 0.00078 0.00000 -0.00566 -0.00579 0.31201 D21 2.97456 -0.00188 0.00000 -0.06226 -0.06210 2.91246 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09468 0.00017 0.00000 -0.00213 -0.00216 -2.09684 D24 2.16850 0.00007 0.00000 0.00067 0.00058 2.16908 D25 -2.16850 -0.00007 0.00000 -0.00067 -0.00058 -2.16908 D26 2.02000 0.00011 0.00000 -0.00280 -0.00274 2.01726 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09468 -0.00017 0.00000 0.00213 0.00216 2.09684 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.02000 -0.00011 0.00000 0.00280 0.00274 -2.01726 D31 -1.16285 0.00110 0.00000 0.02371 0.02376 -1.13909 D32 1.59228 0.00086 0.00000 0.02712 0.02713 1.61941 D33 0.55349 0.00212 0.00000 0.05885 0.05873 0.61222 D34 -2.97456 0.00188 0.00000 0.06226 0.06210 -2.91246 D35 -3.07293 -0.00054 0.00000 0.00225 0.00242 -3.07051 D36 -0.31780 -0.00078 0.00000 0.00566 0.00579 -0.31201 D37 1.16052 -0.00115 0.00000 -0.02280 -0.02287 1.13765 D38 -0.54953 -0.00177 0.00000 -0.04854 -0.04844 -0.59797 D39 3.07516 -0.00002 0.00000 0.00271 0.00257 3.07773 D40 -1.59482 -0.00087 0.00000 -0.02586 -0.02589 -1.62071 D41 2.97832 -0.00148 0.00000 -0.05160 -0.05146 2.92685 D42 0.31982 0.00027 0.00000 -0.00035 -0.00045 0.31937 Item Value Threshold Converged? Maximum Force 0.004108 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.070203 0.001800 NO RMS Displacement 0.015435 0.001200 NO Predicted change in Energy=-5.421945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047495 -3.654359 -1.085312 2 6 0 -2.030178 -2.535308 -1.896089 3 6 0 -2.085843 -1.262128 -1.354794 4 6 0 -0.271227 -1.107471 -0.274447 5 6 0 0.335377 -2.333695 -0.487735 6 6 0 -0.225389 -3.499063 -0.000505 7 1 0 -1.944301 -4.631119 -1.519453 8 1 0 -1.619750 -2.640476 -2.886506 9 1 0 1.022203 -2.415306 -1.313596 10 1 0 -0.748388 -3.466014 0.936704 11 1 0 0.228133 -4.445965 -0.226075 12 1 0 -2.626002 -3.626040 -0.181150 13 1 0 -2.005113 -0.405855 -1.997706 14 1 0 -2.677583 -1.104691 -0.472595 15 1 0 -0.784982 -0.943387 0.654181 16 1 0 0.145923 -0.222525 -0.717068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382004 0.000000 3 C 2.407667 1.384589 0.000000 4 C 3.209247 2.786099 2.117522 0.000000 5 C 2.789145 2.760427 2.786099 1.384589 0.000000 6 C 2.126263 2.789145 3.209247 2.407667 1.382004 7 H 1.073865 2.131115 3.375980 4.094546 3.396988 8 H 2.110740 1.077236 2.112634 3.315338 3.109780 9 H 3.318195 3.109780 3.315338 2.112634 1.077236 10 H 2.410747 3.245599 3.449183 2.693936 2.117951 11 H 2.558010 3.396988 4.094546 3.375980 2.131115 12 H 1.073769 2.117951 2.693936 3.449183 3.245599 13 H 3.374468 2.132024 1.073805 2.543275 3.387399 14 H 2.696895 2.119465 1.073880 2.414502 3.254014 15 H 3.459646 3.254014 2.414502 1.073880 2.119465 16 H 4.089520 3.387399 2.543275 1.073805 2.132024 6 7 8 9 10 6 C 0.000000 7 H 2.558010 0.000000 8 H 3.318195 2.436560 0.000000 9 H 2.110740 3.708416 3.082963 0.000000 10 H 1.073769 2.969913 4.007208 3.050054 0.000000 11 H 1.073865 2.535069 3.708416 2.436560 1.807195 12 H 2.410747 1.807195 3.050054 4.007208 2.191037 13 H 4.089520 4.252679 2.435570 3.697370 4.422069 14 H 3.459646 3.750908 3.050346 4.014152 3.359132 15 H 2.696895 4.434870 4.014152 3.050346 2.538662 16 H 3.374468 4.944548 3.697370 2.435570 3.748996 11 12 13 14 15 11 H 0.000000 12 H 2.969913 0.000000 13 H 4.944548 3.748996 0.000000 14 H 4.434870 2.538662 1.807360 0.000000 15 H 3.750908 3.359132 2.968193 2.208525 0.000000 16 H 4.252679 4.422069 2.510100 2.968193 1.807360 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180882 1.203650 1.063132 2 6 0 0.421083 0.000724 1.380214 3 6 0 -0.180882 -1.204013 1.058761 4 6 0 -0.180882 -1.204013 -1.058761 5 6 0 0.421083 0.000724 -1.380214 6 6 0 -0.180882 1.203650 -1.063132 7 1 0 0.328182 2.126829 1.267535 8 1 0 1.486179 0.000607 1.541482 9 1 0 1.486179 0.000607 -1.541482 10 1 0 -1.252266 1.267440 -1.095518 11 1 0 0.328182 2.126829 -1.267535 12 1 0 -1.252266 1.267440 1.095518 13 1 0 0.333690 -2.125828 1.255050 14 1 0 -1.251692 -1.271207 1.104263 15 1 0 -1.251692 -1.271207 -1.104263 16 1 0 0.333690 -2.125828 -1.255050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400321 3.8038093 2.4052738 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3699436746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000258 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602653529 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001558999 0.000620242 -0.002950671 2 6 -0.001830592 -0.000370547 0.001451656 3 6 0.001201248 -0.000672549 -0.001294649 4 6 0.000653194 -0.000719259 -0.001620938 5 6 -0.000364916 -0.000245630 0.002324259 6 6 0.003233255 0.001028679 -0.000097561 7 1 0.000203389 0.000074593 -0.000326132 8 1 -0.000533755 0.000046717 0.000698512 9 1 -0.000366454 0.000060976 0.000798116 10 1 -0.000263632 -0.000032375 0.000380233 11 1 0.000180505 0.000072642 -0.000339757 12 1 -0.000204859 -0.000027366 0.000415224 13 1 -0.000583596 -0.000135928 -0.000509928 14 1 -0.000044302 0.000179196 0.000520664 15 1 -0.000456947 0.000144027 0.000274993 16 1 0.000736461 -0.000023421 0.000275979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233255 RMS 0.000973748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832284 RMS 0.000612765 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 --- -0.21911 0.00603 0.01426 0.01690 0.02072 Eigenvalues --- 0.02478 0.04188 0.04877 0.05337 0.06088 Eigenvalues --- 0.06248 0.06481 0.06669 0.06736 0.07135 Eigenvalues --- 0.07904 0.08168 0.08261 0.08278 0.08654 Eigenvalues --- 0.09835 0.10029 0.14878 0.14904 0.15927 Eigenvalues --- 0.16295 0.19192 0.31273 0.36027 0.36030 Eigenvalues --- 0.36030 0.36033 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.38586 0.39289 0.40586 Eigenvalues --- 0.41519 0.488791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.59822 -0.55747 0.18270 0.18270 -0.17698 R10 D35 D17 D36 D20 1 -0.17698 0.13029 -0.13029 0.12822 -0.12822 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.18270 -0.00189 -0.21911 2 R2 -0.57947 -0.55747 0.00000 0.00603 3 R3 0.00416 -0.00135 0.00000 0.01426 4 R4 0.00346 -0.00109 -0.00040 0.01690 5 R5 -0.06471 -0.17698 0.00000 0.02072 6 R6 0.00000 0.01965 -0.00036 0.02478 7 R7 0.57848 0.59822 0.00000 0.04188 8 R8 -0.00418 -0.00266 0.00021 0.04877 9 R9 -0.00348 0.00084 0.00000 0.05337 10 R10 -0.06471 -0.17698 0.00038 0.06088 11 R11 -0.00348 0.00084 0.00000 0.06248 12 R12 -0.00418 -0.00266 0.00000 0.06481 13 R13 0.06462 0.18270 0.00000 0.06669 14 R14 0.00000 0.01965 0.00005 0.06736 15 R15 0.00346 -0.00109 0.00016 0.07135 16 R16 0.00416 -0.00135 0.00000 0.07904 17 A1 0.10825 0.10030 -0.00009 0.08168 18 A2 -0.04594 -0.03352 0.00000 0.08261 19 A3 -0.02070 -0.02365 -0.00023 0.08278 20 A4 0.04530 -0.00144 0.00000 0.08654 21 A5 0.00953 0.02181 -0.00034 0.09835 22 A6 -0.01853 -0.00584 -0.00012 0.10029 23 A7 -0.00002 -0.03678 -0.00001 0.14878 24 A8 -0.01013 0.02046 0.00000 0.14904 25 A9 0.01004 0.01393 0.00000 0.15927 26 A10 -0.10765 -0.09426 -0.00107 0.16295 27 A11 0.04564 0.03543 0.00000 0.19192 28 A12 0.02187 0.02899 0.00219 0.31273 29 A13 -0.04578 -0.03579 0.00084 0.36027 30 A14 -0.01006 -0.00815 0.00000 0.36030 31 A15 0.01899 0.00881 0.00000 0.36030 32 A16 -0.10765 -0.09426 0.00055 0.36033 33 A17 -0.01006 -0.00815 -0.00001 0.36056 34 A18 -0.04578 -0.03579 0.00000 0.36058 35 A19 0.02187 0.02899 0.00000 0.36058 36 A20 0.04564 0.03543 -0.00005 0.36064 37 A21 0.01899 0.00881 0.00000 0.36369 38 A22 -0.00002 -0.03678 -0.00150 0.38586 39 A23 0.01004 0.01393 0.00000 0.39289 40 A24 -0.01013 0.02046 0.00034 0.40586 41 A25 0.10825 0.10030 0.00000 0.41519 42 A26 0.00953 0.02181 -0.00441 0.48879 43 A27 0.04530 -0.00144 0.000001000.00000 44 A28 -0.02070 -0.02365 0.000001000.00000 45 A29 -0.04594 -0.03352 0.000001000.00000 46 A30 -0.01853 -0.00584 0.000001000.00000 47 D1 -0.05485 -0.06353 0.000001000.00000 48 D2 -0.05306 -0.06700 0.000001000.00000 49 D3 -0.16608 -0.11674 0.000001000.00000 50 D4 -0.16429 -0.12021 0.000001000.00000 51 D5 0.01381 0.01401 0.000001000.00000 52 D6 0.01561 0.01055 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00030 -0.00117 0.000001000.00000 55 D9 -0.01144 -0.00235 0.000001000.00000 56 D10 0.01144 0.00235 0.000001000.00000 57 D11 0.01114 0.00117 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00030 0.00117 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01114 -0.00117 0.000001000.00000 62 D16 -0.05610 -0.03638 0.000001000.00000 63 D17 -0.16703 -0.13029 0.000001000.00000 64 D18 0.01264 0.01966 0.000001000.00000 65 D19 -0.05363 -0.03431 0.000001000.00000 66 D20 -0.16456 -0.12822 0.000001000.00000 67 D21 0.01511 0.02173 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00037 -0.01016 0.000001000.00000 70 D24 -0.01062 -0.01249 0.000001000.00000 71 D25 0.01062 0.01249 0.000001000.00000 72 D26 0.01099 0.00233 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00037 0.01016 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01099 -0.00233 0.000001000.00000 77 D31 0.05610 0.03638 0.000001000.00000 78 D32 0.05363 0.03431 0.000001000.00000 79 D33 -0.01264 -0.01966 0.000001000.00000 80 D34 -0.01511 -0.02173 0.000001000.00000 81 D35 0.16703 0.13029 0.000001000.00000 82 D36 0.16456 0.12822 0.000001000.00000 83 D37 0.05485 0.06353 0.000001000.00000 84 D38 -0.01381 -0.01401 0.000001000.00000 85 D39 0.16608 0.11674 0.000001000.00000 86 D40 0.05306 0.06700 0.000001000.00000 87 D41 -0.01561 -0.01055 0.000001000.00000 88 D42 0.16429 0.12021 0.000001000.00000 RFO step: Lambda0=1.638495834D-05 Lambda=-9.14211789D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435040 RMS(Int)= 0.00001634 Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R2 4.01806 0.00283 0.00000 -0.00752 -0.00753 4.01053 R3 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R4 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R5 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61372 R6 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R7 4.00154 0.00108 0.00000 0.00478 0.00479 4.00632 R8 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R9 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R10 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61372 R11 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R12 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R13 2.61161 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R14 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R15 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R16 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 A1 1.80229 -0.00002 0.00000 0.00498 0.00496 1.80726 A2 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A3 2.07076 0.00015 0.00000 0.00027 0.00027 2.07103 A4 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A5 1.60096 -0.00052 0.00000 -0.00048 -0.00047 1.60049 A6 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 A7 2.11148 0.00127 0.00000 0.00138 0.00137 2.11284 A8 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A9 2.05389 -0.00073 0.00000 -0.00206 -0.00207 2.05183 A10 1.80510 0.00026 0.00000 0.00280 0.00278 1.80788 A11 2.08998 -0.00044 0.00000 -0.00321 -0.00322 2.08676 A12 2.06931 0.00018 0.00000 0.00179 0.00179 2.07110 A13 1.75463 0.00078 0.00000 0.00345 0.00346 1.75809 A14 1.61318 -0.00067 0.00000 -0.00310 -0.00310 1.61008 A15 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A16 1.80510 0.00026 0.00000 0.00280 0.00278 1.80788 A17 1.61318 -0.00067 0.00000 -0.00310 -0.00310 1.61008 A18 1.75463 0.00078 0.00000 0.00345 0.00346 1.75809 A19 2.06931 0.00018 0.00000 0.00179 0.00179 2.07110 A20 2.08998 -0.00044 0.00000 -0.00321 -0.00322 2.08676 A21 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A22 2.11148 0.00127 0.00000 0.00138 0.00137 2.11284 A23 2.05389 -0.00073 0.00000 -0.00206 -0.00207 2.05183 A24 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A25 1.80229 -0.00002 0.00000 0.00498 0.00496 1.80726 A26 1.60096 -0.00052 0.00000 -0.00048 -0.00047 1.60049 A27 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A28 2.07076 0.00015 0.00000 0.00027 0.00027 2.07103 A29 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A30 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 D1 -1.13765 0.00100 0.00000 0.00817 0.00817 -1.12948 D2 1.62071 0.00060 0.00000 0.00160 0.00160 1.62231 D3 -3.07773 0.00050 0.00000 0.00295 0.00297 -3.07476 D4 -0.31937 0.00010 0.00000 -0.00361 -0.00361 -0.32298 D5 0.59797 0.00042 0.00000 0.01064 0.01064 0.60862 D6 -2.92685 0.00002 0.00000 0.00408 0.00407 -2.92278 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09425 0.00000 0.00000 0.00100 0.00099 2.09524 D9 -2.17367 0.00007 0.00000 0.00085 0.00084 -2.17283 D10 2.17367 -0.00007 0.00000 -0.00085 -0.00084 2.17283 D11 -2.01526 -0.00007 0.00000 0.00015 0.00015 -2.01511 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09425 0.00000 0.00000 -0.00100 -0.00099 -2.09524 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01526 0.00007 0.00000 -0.00015 -0.00015 2.01511 D16 1.13909 -0.00086 0.00000 -0.00930 -0.00929 1.12979 D17 3.07051 0.00009 0.00000 -0.00455 -0.00456 3.06595 D18 -0.61222 -0.00028 0.00000 -0.00789 -0.00789 -0.62011 D19 -1.61941 -0.00048 0.00000 -0.00287 -0.00286 -1.62227 D20 0.31201 0.00047 0.00000 0.00188 0.00187 0.31388 D21 2.91246 0.00009 0.00000 -0.00146 -0.00145 2.91101 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09684 -0.00004 0.00000 -0.00146 -0.00146 -2.09830 D24 2.16908 -0.00006 0.00000 -0.00101 -0.00101 2.16808 D25 -2.16908 0.00006 0.00000 0.00101 0.00101 -2.16808 D26 2.01726 0.00002 0.00000 -0.00045 -0.00045 2.01681 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09684 0.00004 0.00000 0.00146 0.00146 2.09830 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01726 -0.00002 0.00000 0.00045 0.00045 -2.01681 D31 -1.13909 0.00086 0.00000 0.00930 0.00929 -1.12979 D32 1.61941 0.00048 0.00000 0.00287 0.00286 1.62227 D33 0.61222 0.00028 0.00000 0.00789 0.00789 0.62011 D34 -2.91246 -0.00009 0.00000 0.00146 0.00145 -2.91101 D35 -3.07051 -0.00009 0.00000 0.00455 0.00456 -3.06595 D36 -0.31201 -0.00047 0.00000 -0.00188 -0.00187 -0.31388 D37 1.13765 -0.00100 0.00000 -0.00817 -0.00817 1.12948 D38 -0.59797 -0.00042 0.00000 -0.01064 -0.01064 -0.60862 D39 3.07773 -0.00050 0.00000 -0.00295 -0.00297 3.07476 D40 -1.62071 -0.00060 0.00000 -0.00160 -0.00160 -1.62231 D41 2.92685 -0.00002 0.00000 -0.00408 -0.00407 2.92278 D42 0.31937 -0.00010 0.00000 0.00361 0.00361 0.32298 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.017687 0.001800 NO RMS Displacement 0.004354 0.001200 NO Predicted change in Energy=-3.759049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045561 -3.654218 -1.084677 2 6 0 -2.035998 -2.535172 -1.895477 3 6 0 -2.086605 -1.262641 -1.355922 4 6 0 -0.269820 -1.107799 -0.274283 5 6 0 0.337552 -2.332877 -0.482363 6 6 0 -0.226867 -3.499214 -0.001902 7 1 0 -1.943337 -4.629328 -1.523169 8 1 0 -1.629109 -2.640146 -2.886798 9 1 0 1.026805 -2.413786 -1.305577 10 1 0 -0.750492 -3.470123 0.935970 11 1 0 0.230707 -4.444037 -0.228834 12 1 0 -2.623860 -3.629787 -0.179355 13 1 0 -2.007420 -0.409120 -2.003108 14 1 0 -2.675936 -1.100550 -0.471981 15 1 0 -0.786809 -0.939542 0.652727 16 1 0 0.152137 -0.225064 -0.717397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381938 0.000000 3 C 2.407260 1.383118 0.000000 4 C 3.208466 2.790171 2.120054 0.000000 5 C 2.790691 2.769758 2.790171 1.383118 0.000000 6 C 2.122281 2.790691 3.208466 2.407260 1.381938 7 H 1.074041 2.129011 3.373882 4.094087 3.399915 8 H 2.109364 1.076706 2.109599 3.319788 3.121455 9 H 3.320678 3.121455 3.319788 2.109599 1.076706 10 H 2.407096 3.247114 3.451223 2.697468 2.118687 11 H 2.556889 3.399915 4.094087 3.373882 2.129011 12 H 1.074539 2.118687 2.697468 3.451223 3.247114 13 H 3.372778 2.128966 1.074066 2.548773 3.392993 14 H 2.700739 2.119906 1.074679 2.414236 3.255742 15 H 3.460130 3.255742 2.414236 1.074679 2.119906 16 H 4.089483 3.392993 2.548773 1.074066 2.128966 6 7 8 9 10 6 C 0.000000 7 H 2.556889 0.000000 8 H 3.320678 2.432091 0.000000 9 H 2.109364 3.711835 3.099255 0.000000 10 H 1.074539 2.968838 4.009288 3.049453 0.000000 11 H 1.074041 2.536948 3.711835 2.432091 1.807769 12 H 2.407096 1.807769 3.049453 4.009288 2.186080 13 H 4.089483 4.247894 2.429301 3.702939 4.425809 14 H 3.460130 3.754194 3.049188 4.016188 3.362222 15 H 2.700739 4.436959 4.016188 3.049188 2.546642 16 H 3.372778 4.943462 3.702939 2.429301 3.752168 11 12 13 14 15 11 H 0.000000 12 H 2.968838 0.000000 13 H 4.943462 3.752168 0.000000 14 H 4.436959 2.546642 1.808131 0.000000 15 H 3.754194 3.362222 2.970640 2.204471 0.000000 16 H 4.247894 4.425809 2.520043 2.970640 1.808131 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374621 1.157854 1.061140 2 6 0 0.374621 -0.185628 1.384879 3 6 0 -0.696710 -0.997871 1.060027 4 6 0 -0.696710 -0.997871 -1.060027 5 6 0 0.374621 -0.185628 -1.384879 6 6 0 0.374621 1.157854 -1.061140 7 1 0 1.243178 1.754667 1.268474 8 1 0 1.327224 -0.659656 1.549628 9 1 0 1.327224 -0.659656 -1.549628 10 1 0 -0.555091 1.695675 -1.093040 11 1 0 1.243178 1.754667 -1.268474 12 1 0 -0.555091 1.695675 1.093040 13 1 0 -0.642467 -2.051758 1.260021 14 1 0 -1.688040 -0.585055 1.102236 15 1 0 -1.688040 -0.585055 -1.102236 16 1 0 -0.642467 -2.051758 -1.260021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449235 3.7970426 2.4017307 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3388859360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973520 0.000000 0.000000 0.228601 Ang= 26.43 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602703161 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001590822 -0.000532059 -0.001608631 2 6 -0.000223163 0.000102636 0.001372230 3 6 -0.000272694 0.000336423 -0.001180058 4 6 0.001117579 0.000454914 -0.000352347 5 6 -0.001108154 0.000027209 0.000845343 6 6 0.002218903 -0.000207362 0.000659522 7 1 0.000161140 -0.000003486 -0.000049446 8 1 -0.000474300 -0.000080062 0.000217035 9 1 0.000042562 -0.000036010 0.000524754 10 1 0.000119081 -0.000021291 -0.000063443 11 1 -0.000031858 -0.000019935 -0.000164349 12 1 0.000002324 -0.000031242 -0.000132956 13 1 -0.000414265 -0.000014611 -0.000124731 14 1 0.000419889 0.000018545 0.000082524 15 1 -0.000271299 -0.000040365 -0.000328981 16 1 0.000305078 0.000046697 0.000303535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218903 RMS 0.000633158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001841369 RMS 0.000394865 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20936 0.00602 0.01247 0.01419 0.02077 Eigenvalues --- 0.03069 0.04190 0.05049 0.05339 0.06140 Eigenvalues --- 0.06249 0.06486 0.06681 0.06805 0.07129 Eigenvalues --- 0.07894 0.08173 0.08276 0.08286 0.08672 Eigenvalues --- 0.09771 0.10087 0.14849 0.14876 0.15980 Eigenvalues --- 0.16279 0.19235 0.28912 0.36030 0.36030 Eigenvalues --- 0.36031 0.36053 0.36058 0.36058 0.36059 Eigenvalues --- 0.36170 0.36369 0.37888 0.39309 0.40538 Eigenvalues --- 0.41536 0.471261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.61922 -0.52266 0.18213 0.18213 -0.17587 R10 D36 D20 D39 D3 1 -0.17587 0.13587 -0.13587 0.12780 -0.12780 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.18213 -0.00099 -0.20936 2 R2 -0.57905 -0.52266 0.00000 0.00602 3 R3 0.00418 -0.00212 0.00081 0.01247 4 R4 0.00347 -0.00421 0.00000 0.01419 5 R5 -0.06458 -0.17587 0.00000 0.02077 6 R6 0.00000 0.01980 0.00045 0.03069 7 R7 0.57941 0.61922 0.00000 0.04190 8 R8 -0.00417 -0.00370 0.00026 0.05049 9 R9 -0.00346 -0.00252 0.00000 0.05339 10 R10 -0.06458 -0.17587 -0.00015 0.06140 11 R11 -0.00346 -0.00252 0.00000 0.06249 12 R12 -0.00417 -0.00370 0.00000 0.06486 13 R13 0.06463 0.18213 0.00000 0.06681 14 R14 0.00000 0.01980 0.00012 0.06805 15 R15 0.00347 -0.00421 0.00003 0.07129 16 R16 0.00418 -0.00212 0.00000 0.07894 17 A1 0.10790 0.08349 -0.00016 0.08173 18 A2 -0.04658 -0.02291 0.00000 0.08276 19 A3 -0.02116 -0.02392 -0.00022 0.08286 20 A4 0.04577 -0.00960 0.00000 0.08672 21 A5 0.00975 0.01922 -0.00033 0.09771 22 A6 -0.01881 -0.00274 0.00010 0.10087 23 A7 0.00008 -0.03123 0.00000 0.14849 24 A8 -0.00991 0.02075 0.00000 0.14876 25 A9 0.00988 0.01579 0.00000 0.15980 26 A10 -0.10823 -0.10825 0.00028 0.16279 27 A11 0.04612 0.04664 0.00000 0.19235 28 A12 0.02190 0.02668 0.00279 0.28912 29 A13 -0.04605 -0.04505 0.00000 0.36030 30 A14 -0.00934 -0.00652 0.00000 0.36030 31 A15 0.01908 0.01167 0.00002 0.36031 32 A16 -0.10823 -0.10825 0.00004 0.36053 33 A17 -0.00934 -0.00652 0.00000 0.36058 34 A18 -0.04605 -0.04505 0.00000 0.36058 35 A19 0.02190 0.02668 0.00002 0.36059 36 A20 0.04612 0.04664 -0.00026 0.36170 37 A21 0.01908 0.01167 0.00000 0.36369 38 A22 0.00008 -0.03123 -0.00136 0.37888 39 A23 0.00988 0.01579 0.00000 0.39309 40 A24 -0.00991 0.02075 0.00065 0.40538 41 A25 0.10790 0.08349 0.00000 0.41536 42 A26 0.00975 0.01922 -0.00118 0.47126 43 A27 0.04577 -0.00960 0.000001000.00000 44 A28 -0.02116 -0.02392 0.000001000.00000 45 A29 -0.04658 -0.02291 0.000001000.00000 46 A30 -0.01881 -0.00274 0.000001000.00000 47 D1 -0.05552 -0.09182 0.000001000.00000 48 D2 -0.05325 -0.07276 0.000001000.00000 49 D3 -0.16642 -0.12780 0.000001000.00000 50 D4 -0.16415 -0.10873 0.000001000.00000 51 D5 0.01314 -0.02736 0.000001000.00000 52 D6 0.01541 -0.00829 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00045 -0.00477 0.000001000.00000 55 D9 -0.01171 -0.00433 0.000001000.00000 56 D10 0.01171 0.00433 0.000001000.00000 57 D11 0.01126 -0.00043 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00045 0.00477 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01126 0.00043 0.000001000.00000 62 D16 -0.05492 -0.00614 0.000001000.00000 63 D17 -0.16601 -0.11574 0.000001000.00000 64 D18 0.01352 0.05731 0.000001000.00000 65 D19 -0.05295 -0.02626 0.000001000.00000 66 D20 -0.16403 -0.13587 0.000001000.00000 67 D21 0.01550 0.03719 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00008 -0.00575 0.000001000.00000 70 D24 -0.01118 -0.01020 0.000001000.00000 71 D25 0.01118 0.01020 0.000001000.00000 72 D26 0.01127 0.00444 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00008 0.00575 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01127 -0.00444 0.000001000.00000 77 D31 0.05492 0.00614 0.000001000.00000 78 D32 0.05295 0.02626 0.000001000.00000 79 D33 -0.01352 -0.05731 0.000001000.00000 80 D34 -0.01550 -0.03719 0.000001000.00000 81 D35 0.16601 0.11574 0.000001000.00000 82 D36 0.16403 0.13587 0.000001000.00000 83 D37 0.05552 0.09182 0.000001000.00000 84 D38 -0.01314 0.02736 0.000001000.00000 85 D39 0.16642 0.12780 0.000001000.00000 86 D40 0.05325 0.07276 0.000001000.00000 87 D41 -0.01541 0.00829 0.000001000.00000 88 D42 0.16415 0.10873 0.000001000.00000 RFO step: Lambda0=4.698318838D-06 Lambda=-9.94490916D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00959101 RMS(Int)= 0.00006325 Iteration 2 RMS(Cart)= 0.00006249 RMS(Int)= 0.00002185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002185 ClnCor: largest displacement from symmetrization is 2.17D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00015 0.00000 0.00368 0.00368 2.61516 R2 4.01053 0.00184 0.00000 -0.01308 -0.01310 3.99743 R3 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R4 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R5 2.61372 0.00007 0.00000 -0.00024 -0.00024 2.61348 R6 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R7 4.00632 0.00095 0.00000 0.00651 0.00652 4.01284 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R10 2.61372 0.00007 0.00000 -0.00024 -0.00024 2.61348 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61148 -0.00015 0.00000 0.00368 0.00368 2.61516 R14 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R15 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R16 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 A1 1.80726 -0.00024 0.00000 0.00498 0.00492 1.81217 A2 2.08861 0.00000 0.00000 -0.00407 -0.00409 2.08453 A3 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A4 1.76506 0.00030 0.00000 0.00362 0.00367 1.76873 A5 1.60049 -0.00016 0.00000 0.00485 0.00485 1.60534 A6 1.99966 0.00001 0.00000 -0.00268 -0.00271 1.99695 A7 2.11284 0.00139 0.00000 0.00988 0.00985 2.12269 A8 2.05313 -0.00068 0.00000 -0.00505 -0.00503 2.04810 A9 2.05183 -0.00066 0.00000 -0.00367 -0.00366 2.04816 A10 1.80788 -0.00008 0.00000 0.00148 0.00142 1.80930 A11 2.08676 -0.00009 0.00000 -0.00098 -0.00100 2.08576 A12 2.07110 0.00011 0.00000 0.00237 0.00237 2.07348 A13 1.75809 0.00051 0.00000 0.00817 0.00819 1.76628 A14 1.61008 -0.00044 0.00000 -0.00906 -0.00903 1.60105 A15 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A16 1.80788 -0.00008 0.00000 0.00148 0.00142 1.80930 A17 1.61008 -0.00044 0.00000 -0.00906 -0.00903 1.60105 A18 1.75809 0.00051 0.00000 0.00817 0.00819 1.76628 A19 2.07110 0.00011 0.00000 0.00237 0.00237 2.07348 A20 2.08676 -0.00009 0.00000 -0.00098 -0.00100 2.08576 A21 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A22 2.11284 0.00139 0.00000 0.00988 0.00985 2.12269 A23 2.05183 -0.00066 0.00000 -0.00367 -0.00366 2.04816 A24 2.05313 -0.00068 0.00000 -0.00505 -0.00503 2.04810 A25 1.80726 -0.00024 0.00000 0.00498 0.00492 1.81217 A26 1.60049 -0.00016 0.00000 0.00485 0.00485 1.60534 A27 1.76506 0.00030 0.00000 0.00362 0.00367 1.76873 A28 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A29 2.08861 0.00000 0.00000 -0.00407 -0.00409 2.08453 A30 1.99966 0.00001 0.00000 -0.00268 -0.00271 1.99695 D1 -1.12948 0.00048 0.00000 0.01124 0.01127 -1.11820 D2 1.62231 0.00046 0.00000 0.01362 0.01364 1.63595 D3 -3.07476 0.00027 0.00000 0.00517 0.00520 -3.06956 D4 -0.32298 0.00025 0.00000 0.00755 0.00757 -0.31540 D5 0.60862 0.00016 0.00000 0.01990 0.01990 0.62852 D6 -2.92278 0.00014 0.00000 0.02229 0.02227 -2.90051 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09524 -0.00005 0.00000 0.00210 0.00210 2.09734 D9 -2.17283 -0.00004 0.00000 0.00094 0.00093 -2.17190 D10 2.17283 0.00004 0.00000 -0.00094 -0.00093 2.17190 D11 -2.01511 -0.00002 0.00000 0.00116 0.00117 -2.01394 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09524 0.00005 0.00000 -0.00210 -0.00210 -2.09734 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01511 0.00002 0.00000 -0.00116 -0.00117 2.01394 D16 1.12979 -0.00040 0.00000 -0.01303 -0.01303 1.11676 D17 3.06595 0.00013 0.00000 -0.00230 -0.00232 3.06363 D18 -0.62011 0.00014 0.00000 -0.00395 -0.00394 -0.62405 D19 -1.62227 -0.00037 0.00000 -0.01512 -0.01511 -1.63738 D20 0.31388 0.00016 0.00000 -0.00439 -0.00439 0.30949 D21 2.91101 0.00017 0.00000 -0.00603 -0.00601 2.90500 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09830 0.00004 0.00000 -0.00001 -0.00002 -2.09832 D24 2.16808 0.00008 0.00000 0.00294 0.00295 2.17103 D25 -2.16808 -0.00008 0.00000 -0.00294 -0.00295 -2.17103 D26 2.01681 -0.00005 0.00000 -0.00295 -0.00297 2.01383 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09830 -0.00004 0.00000 0.00001 0.00002 2.09832 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01681 0.00005 0.00000 0.00295 0.00297 -2.01383 D31 -1.12979 0.00040 0.00000 0.01303 0.01303 -1.11676 D32 1.62227 0.00037 0.00000 0.01512 0.01511 1.63738 D33 0.62011 -0.00014 0.00000 0.00395 0.00394 0.62405 D34 -2.91101 -0.00017 0.00000 0.00603 0.00601 -2.90500 D35 -3.06595 -0.00013 0.00000 0.00230 0.00232 -3.06363 D36 -0.31388 -0.00016 0.00000 0.00439 0.00439 -0.30949 D37 1.12948 -0.00048 0.00000 -0.01124 -0.01127 1.11820 D38 -0.60862 -0.00016 0.00000 -0.01990 -0.01990 -0.62852 D39 3.07476 -0.00027 0.00000 -0.00517 -0.00520 3.06956 D40 -1.62231 -0.00046 0.00000 -0.01362 -0.01364 -1.63595 D41 2.92278 -0.00014 0.00000 -0.02229 -0.02227 2.90051 D42 0.32298 -0.00025 0.00000 -0.00755 -0.00757 0.31540 Item Value Threshold Converged? Maximum Force 0.001841 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.038241 0.001800 NO RMS Displacement 0.009591 0.001200 NO Predicted change in Energy=-4.769069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042398 -3.657882 -1.082674 2 6 0 -2.043066 -2.534443 -1.890769 3 6 0 -2.087244 -1.258616 -1.358806 4 6 0 -0.267502 -1.103522 -0.275407 5 6 0 0.336657 -2.331623 -0.473980 6 6 0 -0.229643 -3.503383 -0.003435 7 1 0 -1.940119 -4.629521 -1.529437 8 1 0 -1.649345 -2.641584 -2.886928 9 1 0 1.036584 -2.412665 -1.287837 10 1 0 -0.748162 -3.483353 0.937369 11 1 0 0.234704 -4.444164 -0.234638 12 1 0 -2.624519 -3.643272 -0.179736 13 1 0 -2.013573 -0.409711 -2.013087 14 1 0 -2.668125 -1.087687 -0.471292 15 1 0 -0.792683 -0.927845 0.645269 16 1 0 0.163821 -0.224134 -0.716757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383883 0.000000 3 C 2.415520 1.382994 0.000000 4 C 3.213517 2.794559 2.123504 0.000000 5 C 2.790945 2.776960 2.794559 1.382994 0.000000 6 C 2.115351 2.790945 3.213517 2.415520 1.383883 7 H 1.074309 2.128499 3.378426 4.099135 3.402651 8 H 2.107767 1.076488 2.107015 3.330941 3.140478 9 H 3.327580 3.140478 3.330941 2.107015 1.076488 10 H 2.405428 3.252010 3.466268 2.713937 2.120194 11 H 2.553938 3.402651 4.099135 3.378426 2.128499 12 H 1.074419 2.120194 2.713937 3.466268 3.252010 13 H 3.378922 2.128455 1.074314 2.559233 3.403848 14 H 2.715000 2.121019 1.074394 2.408654 3.252092 15 H 3.464199 3.252092 2.408654 1.074394 2.121019 16 H 4.097794 3.403848 2.559233 1.074314 2.128455 6 7 8 9 10 6 C 0.000000 7 H 2.553938 0.000000 8 H 3.327580 2.424711 0.000000 9 H 2.107767 3.719352 3.134280 0.000000 10 H 1.074419 2.969780 4.018203 3.046839 0.000000 11 H 1.074309 2.537857 3.719352 2.424711 1.806318 12 H 2.405428 1.806318 3.046839 4.018203 2.189569 13 H 4.097794 4.248071 2.424359 3.720386 4.444517 14 H 3.464199 3.767526 3.047590 4.018356 3.377839 15 H 2.715000 4.443912 4.018356 3.047590 2.572532 16 H 3.378922 4.949186 3.720386 2.424359 3.767008 11 12 13 14 15 11 H 0.000000 12 H 2.969780 0.000000 13 H 4.949186 3.767008 0.000000 14 H 4.443912 2.572532 1.806993 0.000000 15 H 3.767526 3.377839 2.970841 2.188502 0.000000 16 H 4.248071 4.444517 2.540857 2.970841 1.806993 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689116 1.007666 1.057675 2 6 0 0.369910 0.180525 1.388480 3 6 0 0.369910 -1.163320 1.061752 4 6 0 0.369910 -1.163320 -1.061752 5 6 0 0.369910 0.180525 -1.388480 6 6 0 -0.689116 1.007666 -1.057675 7 1 0 -0.623885 2.058979 1.268928 8 1 0 1.323937 0.646079 1.567140 9 1 0 1.323937 0.646079 -1.567140 10 1 0 -1.685827 0.608208 -1.094785 11 1 0 -0.623885 2.058979 -1.268928 12 1 0 -1.685827 0.608208 1.094785 13 1 0 1.239552 -1.758574 1.270429 14 1 0 -0.558001 -1.703919 1.094251 15 1 0 -0.558001 -1.703919 -1.094251 16 1 0 1.239552 -1.758574 -1.270429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293267 3.7953623 2.3914770 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1193232693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897231 0.000000 0.000000 -0.441562 Ang= -52.41 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602734843 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000963203 0.000211153 -0.000347342 2 6 0.000466537 0.001269884 0.000353185 3 6 -0.002149474 -0.001568060 -0.001642935 4 6 0.002640443 -0.001159822 0.001208784 5 6 -0.000686478 0.001171614 -0.000333273 6 6 0.000728779 0.000355359 0.000659994 7 1 0.000075204 0.000133311 -0.000053868 8 1 0.000069068 0.000021503 0.000039136 9 1 -0.000069288 0.000009711 -0.000043235 10 1 -0.000292301 0.000089744 -0.000042701 11 1 -0.000004835 0.000126490 -0.000101520 12 1 0.000163117 0.000128559 0.000228436 13 1 0.000069118 -0.000184005 0.000008958 14 1 0.000339111 -0.000176881 0.000265076 15 1 -0.000368601 -0.000237198 -0.000156266 16 1 -0.000017198 -0.000191362 -0.000042430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640443 RMS 0.000741899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839390 RMS 0.000370655 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21004 0.00602 0.01412 0.01569 0.02072 Eigenvalues --- 0.03356 0.04164 0.04948 0.05337 0.06081 Eigenvalues --- 0.06255 0.06488 0.06702 0.06731 0.07117 Eigenvalues --- 0.07875 0.08054 0.08218 0.08292 0.08700 Eigenvalues --- 0.09686 0.10184 0.14886 0.14912 0.16020 Eigenvalues --- 0.16228 0.19323 0.27549 0.36030 0.36030 Eigenvalues --- 0.36031 0.36057 0.36058 0.36058 0.36061 Eigenvalues --- 0.36171 0.36369 0.37755 0.39313 0.40472 Eigenvalues --- 0.41579 0.465451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.62423 -0.53192 0.18379 0.18379 -0.17923 R10 D36 D20 D39 D3 1 -0.17923 0.14023 -0.14023 0.12265 -0.12265 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.18379 0.00144 -0.21004 2 R2 -0.57879 -0.53192 0.00000 0.00602 3 R3 0.00419 -0.00161 0.00000 0.01412 4 R4 0.00349 -0.00398 -0.00011 0.01569 5 R5 -0.06439 -0.17923 0.00000 0.02072 6 R6 0.00000 0.01892 -0.00008 0.03356 7 R7 0.58084 0.62423 0.00000 0.04164 8 R8 -0.00415 -0.00340 0.00079 0.04948 9 R9 -0.00345 -0.00297 0.00000 0.05337 10 R10 -0.06439 -0.17923 0.00009 0.06081 11 R11 -0.00345 -0.00297 0.00000 0.06255 12 R12 -0.00415 -0.00340 0.00000 0.06488 13 R13 0.06459 0.18379 0.00000 0.06702 14 R14 0.00000 0.01892 0.00008 0.06731 15 R15 0.00349 -0.00398 -0.00005 0.07117 16 R16 0.00419 -0.00161 0.00000 0.07875 17 A1 0.10741 0.09076 -0.00009 0.08054 18 A2 -0.04744 -0.02827 0.00008 0.08218 19 A3 -0.02217 -0.02683 0.00000 0.08292 20 A4 0.04671 -0.00128 0.00000 0.08700 21 A5 0.00968 0.02621 0.00009 0.09686 22 A6 -0.01942 -0.00787 0.00045 0.10184 23 A7 0.00013 -0.02192 0.00012 0.14886 24 A8 -0.00957 0.01672 0.00000 0.14912 25 A9 0.00969 0.01199 0.00000 0.16020 26 A10 -0.10884 -0.10290 0.00143 0.16228 27 A11 0.04690 0.04267 0.00000 0.19323 28 A12 0.02140 0.02644 -0.00026 0.27549 29 A13 -0.04642 -0.03329 0.00000 0.36030 30 A14 -0.00819 -0.00747 0.00000 0.36030 31 A15 0.01894 0.00752 0.00012 0.36031 32 A16 -0.10884 -0.10290 -0.00013 0.36057 33 A17 -0.00819 -0.00747 0.00000 0.36058 34 A18 -0.04642 -0.03329 0.00000 0.36058 35 A19 0.02140 0.02644 -0.00017 0.36061 36 A20 0.04690 0.04267 0.00012 0.36171 37 A21 0.01894 0.00752 0.00000 0.36369 38 A22 0.00013 -0.02192 0.00040 0.37755 39 A23 0.00969 0.01199 0.00000 0.39313 40 A24 -0.00957 0.01672 0.00091 0.40472 41 A25 0.10741 0.09076 0.00000 0.41579 42 A26 0.00968 0.02621 -0.00243 0.46545 43 A27 0.04671 -0.00128 0.000001000.00000 44 A28 -0.02217 -0.02683 0.000001000.00000 45 A29 -0.04744 -0.02827 0.000001000.00000 46 A30 -0.01942 -0.00787 0.000001000.00000 47 D1 -0.05576 -0.07403 0.000001000.00000 48 D2 -0.05298 -0.05140 0.000001000.00000 49 D3 -0.16666 -0.12265 0.000001000.00000 50 D4 -0.16388 -0.10002 0.000001000.00000 51 D5 0.01238 0.00222 0.000001000.00000 52 D6 0.01516 0.02484 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00057 -0.00345 0.000001000.00000 55 D9 -0.01200 -0.00547 0.000001000.00000 56 D10 0.01200 0.00547 0.000001000.00000 57 D11 0.01143 0.00202 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00057 0.00345 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01143 -0.00202 0.000001000.00000 62 D16 -0.05285 -0.02329 0.000001000.00000 63 D17 -0.16467 -0.11661 0.000001000.00000 64 D18 0.01486 0.03829 0.000001000.00000 65 D19 -0.05156 -0.04691 0.000001000.00000 66 D20 -0.16338 -0.14023 0.000001000.00000 67 D21 0.01615 0.01467 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00067 -0.00719 0.000001000.00000 70 D24 -0.01230 -0.00893 0.000001000.00000 71 D25 0.01230 0.00893 0.000001000.00000 72 D26 0.01163 0.00174 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00067 0.00719 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01163 -0.00174 0.000001000.00000 77 D31 0.05285 0.02329 0.000001000.00000 78 D32 0.05156 0.04691 0.000001000.00000 79 D33 -0.01486 -0.03829 0.000001000.00000 80 D34 -0.01615 -0.01467 0.000001000.00000 81 D35 0.16467 0.11661 0.000001000.00000 82 D36 0.16338 0.14023 0.000001000.00000 83 D37 0.05576 0.07403 0.000001000.00000 84 D38 -0.01238 -0.00222 0.000001000.00000 85 D39 0.16666 0.12265 0.000001000.00000 86 D40 0.05298 0.05140 0.000001000.00000 87 D41 -0.01516 -0.02484 0.000001000.00000 88 D42 0.16388 0.10002 0.000001000.00000 RFO step: Lambda0=9.919658945D-06 Lambda=-4.45613647D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277401 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 7.50D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61516 -0.00036 0.00000 -0.00252 -0.00252 2.61264 R2 3.99743 0.00051 0.00000 0.01230 0.01230 4.00974 R3 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R4 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R5 2.61348 -0.00184 0.00000 -0.00149 -0.00149 2.61199 R6 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R7 4.01284 0.00174 0.00000 0.00283 0.00283 4.01568 R8 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R9 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61348 -0.00184 0.00000 -0.00149 -0.00149 2.61199 R11 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R13 2.61516 -0.00036 0.00000 -0.00252 -0.00252 2.61264 R14 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R15 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R16 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 A1 1.81217 0.00017 0.00000 -0.00134 -0.00134 1.81083 A2 2.08453 -0.00007 0.00000 -0.00014 -0.00015 2.08438 A3 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A4 1.76873 -0.00010 0.00000 -0.00285 -0.00285 1.76588 A5 1.60534 -0.00018 0.00000 -0.00038 -0.00038 1.60496 A6 1.99695 0.00010 0.00000 0.00124 0.00124 1.99818 A7 2.12269 -0.00055 0.00000 -0.00380 -0.00380 2.11889 A8 2.04810 0.00029 0.00000 0.00187 0.00187 2.04997 A9 2.04816 0.00026 0.00000 0.00209 0.00209 2.05026 A10 1.80930 0.00007 0.00000 0.00043 0.00043 1.80972 A11 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08584 A12 2.07348 0.00000 0.00000 -0.00038 -0.00038 2.07310 A13 1.76628 -0.00003 0.00000 -0.00098 -0.00098 1.76530 A14 1.60105 -0.00025 0.00000 -0.00142 -0.00142 1.59963 A15 1.99814 0.00014 0.00000 0.00133 0.00132 1.99946 A16 1.80930 0.00007 0.00000 0.00043 0.00043 1.80972 A17 1.60105 -0.00025 0.00000 -0.00142 -0.00142 1.59963 A18 1.76628 -0.00003 0.00000 -0.00098 -0.00098 1.76530 A19 2.07348 0.00000 0.00000 -0.00038 -0.00038 2.07310 A20 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08584 A21 1.99814 0.00014 0.00000 0.00133 0.00132 1.99946 A22 2.12269 -0.00055 0.00000 -0.00380 -0.00380 2.11889 A23 2.04816 0.00026 0.00000 0.00209 0.00209 2.05026 A24 2.04810 0.00029 0.00000 0.00187 0.00187 2.04997 A25 1.81217 0.00017 0.00000 -0.00134 -0.00134 1.81083 A26 1.60534 -0.00018 0.00000 -0.00038 -0.00038 1.60496 A27 1.76873 -0.00010 0.00000 -0.00285 -0.00285 1.76588 A28 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A29 2.08453 -0.00007 0.00000 -0.00014 -0.00015 2.08438 A30 1.99695 0.00010 0.00000 0.00124 0.00124 1.99818 D1 -1.11820 -0.00009 0.00000 -0.00269 -0.00268 -1.12089 D2 1.63595 -0.00002 0.00000 -0.00170 -0.00170 1.63425 D3 -3.06956 -0.00005 0.00000 0.00188 0.00189 -3.06767 D4 -0.31540 0.00002 0.00000 0.00287 0.00287 -0.31253 D5 0.62852 -0.00019 0.00000 -0.00344 -0.00344 0.62508 D6 -2.90051 -0.00012 0.00000 -0.00245 -0.00245 -2.90296 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09734 0.00001 0.00000 0.00115 0.00115 2.09849 D9 -2.17190 0.00006 0.00000 0.00195 0.00195 -2.16995 D10 2.17190 -0.00006 0.00000 -0.00195 -0.00195 2.16995 D11 -2.01394 -0.00005 0.00000 -0.00080 -0.00080 -2.01474 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09734 -0.00001 0.00000 -0.00115 -0.00115 -2.09849 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01394 0.00005 0.00000 0.00080 0.00080 2.01474 D16 1.11676 0.00003 0.00000 0.00357 0.00357 1.12033 D17 3.06363 0.00003 0.00000 0.00269 0.00269 3.06632 D18 -0.62405 0.00029 0.00000 0.00513 0.00513 -0.61892 D19 -1.63738 -0.00004 0.00000 0.00263 0.00263 -1.63475 D20 0.30949 -0.00004 0.00000 0.00175 0.00175 0.31124 D21 2.90500 0.00021 0.00000 0.00419 0.00419 2.90919 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09832 0.00006 0.00000 0.00074 0.00074 -2.09758 D24 2.17103 -0.00002 0.00000 -0.00016 -0.00016 2.17087 D25 -2.17103 0.00002 0.00000 0.00016 0.00016 -2.17087 D26 2.01383 0.00008 0.00000 0.00091 0.00091 2.01474 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09832 -0.00006 0.00000 -0.00074 -0.00074 2.09758 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01383 -0.00008 0.00000 -0.00091 -0.00091 -2.01474 D31 -1.11676 -0.00003 0.00000 -0.00357 -0.00357 -1.12033 D32 1.63738 0.00004 0.00000 -0.00263 -0.00263 1.63475 D33 0.62405 -0.00029 0.00000 -0.00513 -0.00513 0.61892 D34 -2.90500 -0.00021 0.00000 -0.00419 -0.00419 -2.90919 D35 -3.06363 -0.00003 0.00000 -0.00269 -0.00269 -3.06632 D36 -0.30949 0.00004 0.00000 -0.00175 -0.00175 -0.31124 D37 1.11820 0.00009 0.00000 0.00269 0.00268 1.12089 D38 -0.62852 0.00019 0.00000 0.00344 0.00344 -0.62508 D39 3.06956 0.00005 0.00000 -0.00188 -0.00189 3.06767 D40 -1.63595 0.00002 0.00000 0.00170 0.00170 -1.63425 D41 2.90051 0.00012 0.00000 0.00245 0.00245 2.90296 D42 0.31540 -0.00002 0.00000 -0.00287 -0.00287 0.31253 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.009464 0.001800 NO RMS Displacement 0.002776 0.001200 NO Predicted change in Energy=-1.733156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045598 -3.655631 -1.084001 2 6 0 -2.042915 -2.534650 -1.893220 3 6 0 -2.087822 -1.260638 -1.359016 4 6 0 -0.266795 -1.105434 -0.274851 5 6 0 0.338756 -2.331663 -0.475272 6 6 0 -0.227265 -3.500657 -0.001440 7 1 0 -1.940956 -4.627793 -1.528719 8 1 0 -1.647416 -2.642082 -2.888782 9 1 0 1.037363 -2.413262 -1.290375 10 1 0 -0.746302 -3.478972 0.939213 11 1 0 0.234252 -4.442403 -0.233690 12 1 0 -2.627551 -3.639308 -0.180805 13 1 0 -2.014161 -0.410502 -2.011356 14 1 0 -2.667503 -1.092582 -0.470125 15 1 0 -0.793382 -0.932854 0.645649 16 1 0 0.162682 -0.224973 -0.715354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382549 0.000000 3 C 2.411101 1.382208 0.000000 4 C 3.212844 2.795779 2.125004 0.000000 5 C 2.794385 2.779233 2.795779 1.382208 0.000000 6 C 2.121861 2.794385 3.212844 2.411101 1.382549 7 H 1.074162 2.127088 3.374627 4.096586 3.402800 8 H 2.107858 1.076617 2.107731 3.331671 3.141061 9 H 3.330273 3.141061 3.331671 2.107731 1.076617 10 H 2.410969 3.255092 3.464468 2.708793 2.120008 11 H 2.557295 3.402800 4.096586 3.374627 2.127088 12 H 1.074569 2.120008 2.708793 3.464468 3.255092 13 H 3.375179 2.127625 1.074106 2.559623 3.403915 14 H 2.707919 2.120111 1.074430 2.408672 3.251606 15 H 3.460239 3.251606 2.408672 1.074430 2.120111 16 H 4.096562 3.403915 2.559623 1.074106 2.127625 6 7 8 9 10 6 C 0.000000 7 H 2.557295 0.000000 8 H 3.330273 2.424662 0.000000 9 H 2.107858 3.719051 3.132937 0.000000 10 H 1.074569 2.972823 4.020688 3.047665 0.000000 11 H 1.074162 2.538307 3.719051 2.424662 1.807038 12 H 2.410969 1.807038 3.047665 4.020688 2.195278 13 H 4.096562 4.245449 2.425763 3.720573 4.441715 14 H 3.460239 3.761145 3.048184 4.017840 3.372255 15 H 2.707919 4.438174 4.017840 3.048184 2.563419 16 H 3.375179 4.946886 3.720573 2.425763 3.761961 11 12 13 14 15 11 H 0.000000 12 H 2.972823 0.000000 13 H 4.946886 3.761961 0.000000 14 H 4.438174 2.563419 1.807618 0.000000 15 H 3.761145 3.372255 2.970325 2.186961 0.000000 16 H 4.245449 4.441715 2.540215 2.970325 1.807618 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691140 1.003674 1.060930 2 6 0 0.371175 0.182156 1.389616 3 6 0 0.371175 -1.160787 1.062502 4 6 0 0.371175 -1.160787 -1.062502 5 6 0 0.371175 0.182156 -1.389616 6 6 0 -0.691140 1.003674 -1.060930 7 1 0 -0.628885 2.055621 1.269153 8 1 0 1.324445 0.650242 1.566469 9 1 0 1.324445 0.650242 -1.566469 10 1 0 -1.686533 0.600509 -1.097639 11 1 0 -0.628885 2.055621 -1.269153 12 1 0 -1.686533 0.600509 1.097639 13 1 0 1.240914 -1.755900 1.270107 14 1 0 -0.557208 -1.700735 1.093480 15 1 0 -0.557208 -1.700735 -1.093480 16 1 0 1.240914 -1.755900 -1.270107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398757 3.7854087 2.3919461 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1417991708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001113 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602754880 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924151 -0.000818655 -0.000462198 2 6 0.000704002 0.000817579 0.000539691 3 6 -0.001514267 -0.000204215 -0.001303306 4 6 0.001874995 0.000084648 0.000714521 5 6 -0.000904253 0.000680510 -0.000417797 6 6 0.000939817 -0.000659791 0.000647531 7 1 -0.000014383 -0.000053853 0.000054070 8 1 -0.000073731 0.000053730 0.000167075 9 1 -0.000118260 0.000049935 0.000140564 10 1 -0.000328058 0.000098045 -0.000267632 11 1 -0.000033797 -0.000055507 0.000042512 12 1 0.000375523 0.000158010 0.000151251 13 1 -0.000009821 0.000040143 0.000028543 14 1 0.000188771 -0.000100815 0.000069926 15 1 -0.000137009 -0.000128581 -0.000124030 16 1 -0.000025381 0.000038817 0.000019279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874995 RMS 0.000559421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158206 RMS 0.000214694 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19030 0.00381 0.00601 0.01414 0.02072 Eigenvalues --- 0.02231 0.03822 0.04172 0.05335 0.06258 Eigenvalues --- 0.06426 0.06485 0.06693 0.06736 0.07250 Eigenvalues --- 0.07879 0.07948 0.08259 0.08292 0.08696 Eigenvalues --- 0.09665 0.10095 0.14875 0.14907 0.15480 Eigenvalues --- 0.16013 0.19293 0.28035 0.36029 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36068 Eigenvalues --- 0.36201 0.36369 0.37949 0.39326 0.39897 Eigenvalues --- 0.41569 0.463351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.66643 -0.47627 -0.18516 -0.18516 0.17052 R1 D36 D20 D39 D3 1 0.17052 0.13608 -0.13608 0.10544 -0.10544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.17052 0.00090 -0.19030 2 R2 -0.57924 -0.47627 -0.00075 0.00381 3 R3 0.00418 -0.00332 0.00000 0.00601 4 R4 0.00348 -0.00209 0.00000 0.01414 5 R5 -0.06449 -0.18516 0.00000 0.02072 6 R6 0.00000 0.02330 0.00033 0.02231 7 R7 0.57998 0.66643 0.00007 0.03822 8 R8 -0.00416 -0.00567 0.00000 0.04172 9 R9 -0.00346 -0.00286 0.00000 0.05335 10 R10 -0.06449 -0.18516 0.00000 0.06258 11 R11 -0.00346 -0.00286 -0.00012 0.06426 12 R12 -0.00416 -0.00567 0.00000 0.06485 13 R13 0.06457 0.17052 0.00000 0.06693 14 R14 0.00000 0.02330 0.00000 0.06736 15 R15 0.00348 -0.00209 0.00012 0.07250 16 R16 0.00418 -0.00332 0.00000 0.07879 17 A1 0.10790 0.08972 -0.00013 0.07948 18 A2 -0.04701 -0.03901 0.00018 0.08259 19 A3 -0.02193 -0.01555 0.00000 0.08292 20 A4 0.04649 -0.02199 0.00000 0.08696 21 A5 0.00933 0.03844 -0.00011 0.09665 22 A6 -0.01922 -0.00164 0.00008 0.10095 23 A7 0.00004 -0.04798 0.00005 0.14875 24 A8 -0.00970 0.02835 0.00000 0.14907 25 A9 0.00975 0.02828 0.00034 0.15480 26 A10 -0.10843 -0.10217 0.00000 0.16013 27 A11 0.04677 0.04335 0.00000 0.19293 28 A12 0.02129 0.02880 0.00118 0.28035 29 A13 -0.04626 -0.03605 0.00002 0.36029 30 A14 -0.00882 -0.03048 0.00000 0.36030 31 A15 0.01884 0.01702 0.00000 0.36030 32 A16 -0.10843 -0.10217 -0.00002 0.36056 33 A17 -0.00882 -0.03048 0.00000 0.36058 34 A18 -0.04626 -0.03605 0.00000 0.36058 35 A19 0.02129 0.02880 0.00001 0.36068 36 A20 0.04677 0.04335 -0.00009 0.36201 37 A21 0.01884 0.01702 0.00000 0.36369 38 A22 0.00004 -0.04798 -0.00064 0.37949 39 A23 0.00975 0.02828 0.00000 0.39326 40 A24 -0.00970 0.02835 -0.00074 0.39897 41 A25 0.10790 0.08972 0.00000 0.41569 42 A26 0.00933 0.03844 0.00012 0.46335 43 A27 0.04649 -0.02199 0.000001000.00000 44 A28 -0.02193 -0.01555 0.000001000.00000 45 A29 -0.04701 -0.03901 0.000001000.00000 46 A30 -0.01922 -0.00164 0.000001000.00000 47 D1 -0.05518 -0.08873 0.000001000.00000 48 D2 -0.05286 -0.05683 0.000001000.00000 49 D3 -0.16616 -0.10544 0.000001000.00000 50 D4 -0.16384 -0.07355 0.000001000.00000 51 D5 0.01310 0.00554 0.000001000.00000 52 D6 0.01543 0.03744 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00044 0.01174 0.000001000.00000 55 D9 -0.01187 0.01620 0.000001000.00000 56 D10 0.01187 -0.01620 0.000001000.00000 57 D11 0.01143 -0.00445 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00044 -0.01174 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01143 0.00445 0.000001000.00000 62 D16 -0.05411 -0.00827 0.000001000.00000 63 D17 -0.16549 -0.10417 0.000001000.00000 64 D18 0.01404 0.07938 0.000001000.00000 65 D19 -0.05232 -0.04018 0.000001000.00000 66 D20 -0.16371 -0.13608 0.000001000.00000 67 D21 0.01583 0.04746 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00062 -0.00309 0.000001000.00000 70 D24 -0.01211 -0.00897 0.000001000.00000 71 D25 0.01211 0.00897 0.000001000.00000 72 D26 0.01149 0.00588 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00062 0.00309 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01149 -0.00588 0.000001000.00000 77 D31 0.05411 0.00827 0.000001000.00000 78 D32 0.05232 0.04018 0.000001000.00000 79 D33 -0.01404 -0.07938 0.000001000.00000 80 D34 -0.01583 -0.04746 0.000001000.00000 81 D35 0.16549 0.10417 0.000001000.00000 82 D36 0.16371 0.13608 0.000001000.00000 83 D37 0.05518 0.08873 0.000001000.00000 84 D38 -0.01310 -0.00554 0.000001000.00000 85 D39 0.16616 0.10544 0.000001000.00000 86 D40 0.05286 0.05683 0.000001000.00000 87 D41 -0.01543 -0.03744 0.000001000.00000 88 D42 0.16384 0.07355 0.000001000.00000 RFO step: Lambda0=4.231747210D-06 Lambda=-1.57666647D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01535340 RMS(Int)= 0.00028583 Iteration 2 RMS(Cart)= 0.00032330 RMS(Int)= 0.00017167 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017167 ClnCor: largest displacement from symmetrization is 1.42D-07 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61264 0.00051 0.00000 0.00037 0.00037 2.61300 R2 4.00974 0.00032 0.00000 0.05803 0.05802 4.06776 R3 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 R4 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 R5 2.61199 -0.00039 0.00000 0.00496 0.00496 2.61696 R6 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R7 4.01568 0.00116 0.00000 0.03075 0.03076 4.04643 R8 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R9 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R10 2.61199 -0.00039 0.00000 0.00496 0.00496 2.61696 R11 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R12 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R13 2.61264 0.00051 0.00000 0.00037 0.00037 2.61300 R14 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R15 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 R16 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 A1 1.81083 -0.00013 0.00000 -0.01927 -0.01939 1.79144 A2 2.08438 0.00010 0.00000 0.00812 0.00744 2.09182 A3 2.07225 0.00001 0.00000 0.01068 0.01023 2.08248 A4 1.76588 0.00003 0.00000 -0.02368 -0.02359 1.74229 A5 1.60496 -0.00019 0.00000 -0.01172 -0.01155 1.59341 A6 1.99818 0.00003 0.00000 0.01054 0.01000 2.00818 A7 2.11889 0.00055 0.00000 0.00243 0.00235 2.12125 A8 2.04997 -0.00023 0.00000 -0.00011 -0.00010 2.04987 A9 2.05026 -0.00026 0.00000 0.00035 0.00037 2.05063 A10 1.80972 -0.00021 0.00000 -0.01432 -0.01444 1.79528 A11 2.08584 0.00010 0.00000 0.01045 0.01031 2.09615 A12 2.07310 -0.00002 0.00000 -0.00254 -0.00270 2.07040 A13 1.76530 0.00009 0.00000 -0.00893 -0.00880 1.75650 A14 1.59963 -0.00006 0.00000 -0.00528 -0.00530 1.59433 A15 1.99946 0.00001 0.00000 0.00698 0.00686 2.00632 A16 1.80972 -0.00021 0.00000 -0.01432 -0.01444 1.79528 A17 1.59963 -0.00006 0.00000 -0.00528 -0.00530 1.59433 A18 1.76530 0.00009 0.00000 -0.00893 -0.00880 1.75650 A19 2.07310 -0.00002 0.00000 -0.00254 -0.00270 2.07040 A20 2.08584 0.00010 0.00000 0.01045 0.01031 2.09615 A21 1.99946 0.00001 0.00000 0.00698 0.00686 2.00632 A22 2.11889 0.00055 0.00000 0.00243 0.00235 2.12125 A23 2.05026 -0.00026 0.00000 0.00035 0.00037 2.05063 A24 2.04997 -0.00023 0.00000 -0.00011 -0.00010 2.04987 A25 1.81083 -0.00013 0.00000 -0.01927 -0.01939 1.79144 A26 1.60496 -0.00019 0.00000 -0.01172 -0.01155 1.59341 A27 1.76588 0.00003 0.00000 -0.02368 -0.02359 1.74229 A28 2.07225 0.00001 0.00000 0.01068 0.01023 2.08248 A29 2.08438 0.00010 0.00000 0.00812 0.00744 2.09182 A30 1.99818 0.00003 0.00000 0.01054 0.01000 2.00818 D1 -1.12089 -0.00006 0.00000 -0.03261 -0.03256 -1.15345 D2 1.63425 0.00008 0.00000 -0.02485 -0.02484 1.60941 D3 -3.06767 -0.00006 0.00000 0.00652 0.00671 -3.06096 D4 -0.31253 0.00008 0.00000 0.01427 0.01444 -0.29809 D5 0.62508 -0.00035 0.00000 -0.05444 -0.05460 0.57048 D6 -2.90296 -0.00022 0.00000 -0.04669 -0.04688 -2.94984 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09849 -0.00007 0.00000 0.00410 0.00402 2.10251 D9 -2.16995 -0.00008 0.00000 0.00905 0.00889 -2.16106 D10 2.16995 0.00008 0.00000 -0.00905 -0.00889 2.16106 D11 -2.01474 0.00001 0.00000 -0.00495 -0.00487 -2.01962 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09849 0.00007 0.00000 -0.00410 -0.00402 -2.10251 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01474 -0.00001 0.00000 0.00495 0.00487 2.01962 D16 1.12033 0.00002 0.00000 0.03510 0.03509 1.15542 D17 3.06632 0.00003 0.00000 0.01894 0.01883 3.08515 D18 -0.61892 0.00022 0.00000 0.05082 0.05082 -0.56809 D19 -1.63475 -0.00012 0.00000 0.02744 0.02746 -1.60729 D20 0.31124 -0.00011 0.00000 0.01128 0.01120 0.32244 D21 2.90919 0.00008 0.00000 0.04316 0.04320 2.95238 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09758 0.00008 0.00000 0.00674 0.00674 -2.09084 D24 2.17087 0.00006 0.00000 0.00192 0.00196 2.17283 D25 -2.17087 -0.00006 0.00000 -0.00192 -0.00196 -2.17283 D26 2.01474 0.00001 0.00000 0.00482 0.00477 2.01951 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09758 -0.00008 0.00000 -0.00674 -0.00674 2.09084 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01474 -0.00001 0.00000 -0.00482 -0.00477 -2.01951 D31 -1.12033 -0.00002 0.00000 -0.03510 -0.03509 -1.15542 D32 1.63475 0.00012 0.00000 -0.02744 -0.02746 1.60729 D33 0.61892 -0.00022 0.00000 -0.05082 -0.05082 0.56809 D34 -2.90919 -0.00008 0.00000 -0.04316 -0.04320 -2.95238 D35 -3.06632 -0.00003 0.00000 -0.01894 -0.01883 -3.08515 D36 -0.31124 0.00011 0.00000 -0.01128 -0.01120 -0.32244 D37 1.12089 0.00006 0.00000 0.03261 0.03256 1.15345 D38 -0.62508 0.00035 0.00000 0.05444 0.05460 -0.57048 D39 3.06767 0.00006 0.00000 -0.00652 -0.00671 3.06096 D40 -1.63425 -0.00008 0.00000 0.02485 0.02484 -1.60941 D41 2.90296 0.00022 0.00000 0.04669 0.04688 2.94984 D42 0.31253 -0.00008 0.00000 -0.01427 -0.01444 0.29809 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.082006 0.001800 NO RMS Displacement 0.015350 0.001200 NO Predicted change in Energy=-8.171690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061351 -3.656882 -1.087454 2 6 0 -2.029512 -2.534719 -1.894741 3 6 0 -2.095203 -1.257736 -1.362984 4 6 0 -0.260228 -1.101343 -0.270515 5 6 0 0.333812 -2.333296 -0.487715 6 6 0 -0.216705 -3.499665 0.010772 7 1 0 -1.934029 -4.631236 -1.521089 8 1 0 -1.604020 -2.642406 -2.877318 9 1 0 1.007038 -2.419869 -1.322802 10 1 0 -0.746476 -3.473911 0.944513 11 1 0 0.224764 -4.447245 -0.235833 12 1 0 -2.632739 -3.634674 -0.178489 13 1 0 -2.016403 -0.401511 -2.006616 14 1 0 -2.670163 -1.101423 -0.469174 15 1 0 -0.791861 -0.941338 0.649090 16 1 0 0.158462 -0.216150 -0.711791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382742 0.000000 3 C 2.415153 1.384835 0.000000 4 C 3.231440 2.796970 2.141280 0.000000 5 C 2.801494 2.757824 2.796970 1.384835 0.000000 6 C 2.152565 2.801494 3.231440 2.415153 1.382742 7 H 1.074066 2.131694 3.381047 4.101913 3.389911 8 H 2.107588 1.076150 2.109925 3.313016 3.092078 9 H 3.316715 3.092078 3.313016 2.109925 1.076150 10 H 2.427193 3.254171 3.472037 2.709577 2.125865 11 H 2.564420 3.389911 4.101913 3.381047 2.131694 12 H 1.073868 2.125865 2.709577 3.472037 3.254171 13 H 3.382945 2.136179 1.074054 2.566702 3.400347 14 H 2.698757 2.120616 1.074201 2.418109 3.246802 15 H 3.464299 3.246802 2.418109 1.074201 2.120616 16 H 4.111851 3.400347 2.566702 1.074054 2.136179 6 7 8 9 10 6 C 0.000000 7 H 2.564420 0.000000 8 H 3.316715 2.429755 0.000000 9 H 2.107588 3.685016 3.046912 0.000000 10 H 1.073868 2.971343 4.004145 3.053938 0.000000 11 H 1.074066 2.519151 3.685016 2.429755 1.812154 12 H 2.427193 1.812154 3.053938 4.004145 2.201129 13 H 4.111851 4.258298 2.439220 3.698996 4.445393 14 H 3.464299 3.756062 3.051303 3.998599 3.365677 15 H 2.698757 4.430528 3.998599 3.051303 2.550149 16 H 3.382945 4.952420 3.698996 2.439220 3.765005 11 12 13 14 15 11 H 0.000000 12 H 2.971343 0.000000 13 H 4.952420 3.765005 0.000000 14 H 4.430528 2.550149 1.811355 0.000000 15 H 3.756062 3.365677 2.973835 2.191840 0.000000 16 H 4.258298 4.445393 2.537906 2.973835 1.811355 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181635 1.207030 1.076282 2 6 0 0.421133 -0.000058 1.378912 3 6 0 -0.181635 -1.208116 1.070640 4 6 0 -0.181635 -1.208116 -1.070640 5 6 0 0.421133 -0.000058 -1.378912 6 6 0 -0.181635 1.207030 -1.076282 7 1 0 0.341831 2.126815 1.259575 8 1 0 1.487532 0.000446 1.523456 9 1 0 1.487532 0.000446 -1.523456 10 1 0 -1.252705 1.280603 -1.100564 11 1 0 0.341831 2.126815 -1.259575 12 1 0 -1.252705 1.280603 1.100564 13 1 0 0.329941 -2.131455 1.268953 14 1 0 -1.253781 -1.269542 1.095920 15 1 0 -1.253781 -1.269542 -1.095920 16 1 0 0.329941 -2.131455 -1.268953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161346 3.7711960 2.3866379 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7994027454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973976 0.000000 0.000000 0.226653 Ang= 26.20 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602539858 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001766503 0.002772549 -0.003080429 2 6 -0.002707896 -0.000756703 0.003175943 3 6 0.002772572 -0.002447719 0.000601194 4 6 -0.001518899 -0.002813476 -0.001953770 5 6 -0.001413112 -0.000646350 0.003946804 6 6 0.001518516 0.002751414 -0.003228070 7 1 -0.001018167 0.000350217 -0.000177448 8 1 -0.001026789 -0.000053916 -0.000424437 9 1 0.000859179 0.000106822 0.000698390 10 1 0.000686638 0.000271479 0.000342865 11 1 0.000588576 0.000487158 0.000779141 12 1 -0.000655644 0.000157078 -0.000456274 13 1 -0.000279907 -0.000621898 -0.000220472 14 1 -0.001030718 0.000414590 -0.000715987 15 1 0.001057312 0.000592550 0.000527140 16 1 0.000401836 -0.000563794 0.000185410 ------------------------------------------------------------------- Cartesian Forces: Max 0.003946804 RMS 0.001550268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004312590 RMS 0.000929714 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17617 0.00603 0.01411 0.01447 0.01764 Eigenvalues --- 0.02069 0.04121 0.04707 0.05299 0.06276 Eigenvalues --- 0.06420 0.06483 0.06611 0.06696 0.07029 Eigenvalues --- 0.07915 0.08035 0.08150 0.08261 0.08666 Eigenvalues --- 0.09491 0.09877 0.14885 0.14943 0.14998 Eigenvalues --- 0.15759 0.19170 0.26151 0.36024 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36093 Eigenvalues --- 0.36222 0.36369 0.37535 0.39313 0.39858 Eigenvalues --- 0.41547 0.475671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.67176 -0.47929 -0.18608 -0.18608 0.16795 R1 D36 D20 D35 D17 1 0.16795 0.13715 -0.13715 0.10676 -0.10676 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06447 0.16795 -0.00180 -0.17617 2 R2 -0.58110 -0.47929 0.00000 0.00603 3 R3 0.00413 -0.00265 -0.00111 0.01411 4 R4 0.00342 -0.00066 0.00000 0.01447 5 R5 -0.06494 -0.18608 0.00185 0.01764 6 R6 -0.00001 0.02224 0.00000 0.02069 7 R7 0.57696 0.67176 0.00000 0.04121 8 R8 -0.00422 -0.00523 0.00030 0.04707 9 R9 -0.00351 -0.00316 0.00000 0.05299 10 R10 -0.06494 -0.18608 0.00000 0.06276 11 R11 -0.00351 -0.00316 0.00000 0.06420 12 R12 -0.00422 -0.00523 -0.00007 0.06483 13 R13 0.06447 0.16795 0.00000 0.06611 14 R14 -0.00001 0.02224 0.00095 0.06696 15 R15 0.00342 -0.00066 0.00139 0.07029 16 R16 0.00413 -0.00265 0.00000 0.07915 17 A1 0.10946 0.09791 -0.00017 0.08035 18 A2 -0.04251 -0.04383 -0.00080 0.08150 19 A3 -0.01858 -0.00896 0.00000 0.08261 20 A4 0.04540 -0.02368 0.00000 0.08666 21 A5 0.00714 0.03786 0.00057 0.09491 22 A6 -0.01667 -0.00006 0.00076 0.09877 23 A7 -0.00038 -0.03997 0.00200 0.14885 24 A8 -0.01021 0.02335 0.00000 0.14943 25 A9 0.01003 0.02500 0.00186 0.14998 26 A10 -0.10637 -0.09709 0.00000 0.15759 27 A11 0.04454 0.04060 0.00000 0.19170 28 A12 0.01949 0.02562 0.00091 0.26151 29 A13 -0.04557 -0.02177 0.00000 0.36024 30 A14 -0.01113 -0.04611 0.00000 0.36030 31 A15 0.01762 0.01552 0.00000 0.36030 32 A16 -0.10637 -0.09709 -0.00001 0.36056 33 A17 -0.01113 -0.04611 0.00000 0.36058 34 A18 -0.04557 -0.02177 0.00000 0.36058 35 A19 0.01949 0.02562 -0.00053 0.36093 36 A20 0.04454 0.04060 -0.00022 0.36222 37 A21 0.01762 0.01552 0.00000 0.36369 38 A22 -0.00038 -0.03997 -0.00026 0.37535 39 A23 0.01003 0.02500 0.00000 0.39313 40 A24 -0.01021 0.02335 0.00041 0.39858 41 A25 0.10946 0.09791 0.00000 0.41547 42 A26 0.00714 0.03786 -0.00740 0.47567 43 A27 0.04540 -0.02368 0.000001000.00000 44 A28 -0.01858 -0.00896 0.000001000.00000 45 A29 -0.04251 -0.04383 0.000001000.00000 46 A30 -0.01667 -0.00006 0.000001000.00000 47 D1 -0.05223 -0.06971 0.000001000.00000 48 D2 -0.05179 -0.03899 0.000001000.00000 49 D3 -0.16475 -0.08850 0.000001000.00000 50 D4 -0.16431 -0.05778 0.000001000.00000 51 D5 0.01642 0.03152 0.000001000.00000 52 D6 0.01686 0.06224 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00000 0.01655 0.000001000.00000 55 D9 -0.01063 0.02161 0.000001000.00000 56 D10 0.01063 -0.02161 0.000001000.00000 57 D11 0.01064 -0.00506 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 -0.01655 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01064 0.00506 0.000001000.00000 62 D16 -0.05823 -0.02997 0.000001000.00000 63 D17 -0.16936 -0.10676 0.000001000.00000 64 D18 0.01126 0.07349 0.000001000.00000 65 D19 -0.05448 -0.06036 0.000001000.00000 66 D20 -0.16561 -0.13715 0.000001000.00000 67 D21 0.01501 0.04310 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00036 0.00150 0.000001000.00000 70 D24 -0.01064 -0.00173 0.000001000.00000 71 D25 0.01064 0.00173 0.000001000.00000 72 D26 0.01029 0.00322 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00036 -0.00150 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01029 -0.00322 0.000001000.00000 77 D31 0.05823 0.02997 0.000001000.00000 78 D32 0.05448 0.06036 0.000001000.00000 79 D33 -0.01126 -0.07349 0.000001000.00000 80 D34 -0.01501 -0.04310 0.000001000.00000 81 D35 0.16936 0.10676 0.000001000.00000 82 D36 0.16561 0.13715 0.000001000.00000 83 D37 0.05223 0.06971 0.000001000.00000 84 D38 -0.01642 -0.03152 0.000001000.00000 85 D39 0.16475 0.08850 0.000001000.00000 86 D40 0.05179 0.03899 0.000001000.00000 87 D41 -0.01686 -0.06224 0.000001000.00000 88 D42 0.16431 0.05778 0.000001000.00000 RFO step: Lambda0=1.842336544D-05 Lambda=-5.01699342D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01293682 RMS(Int)= 0.00015706 Iteration 2 RMS(Cart)= 0.00017456 RMS(Int)= 0.00007350 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007350 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00431 0.00000 -0.00333 -0.00333 2.60967 R2 4.06776 0.00237 0.00000 -0.02589 -0.02589 4.04186 R3 2.02969 -0.00037 0.00000 -0.00021 -0.00021 2.02948 R4 2.02932 -0.00003 0.00000 0.00075 0.00075 2.03007 R5 2.61696 -0.00261 0.00000 -0.00626 -0.00626 2.61070 R6 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R7 4.04643 0.00017 0.00000 -0.01081 -0.01081 4.03562 R8 2.02967 -0.00038 0.00000 -0.00031 -0.00031 2.02936 R9 2.02995 0.00002 0.00000 0.00041 0.00041 2.03035 R10 2.61696 -0.00261 0.00000 -0.00626 -0.00626 2.61070 R11 2.02995 0.00002 0.00000 0.00041 0.00041 2.03035 R12 2.02967 -0.00038 0.00000 -0.00031 -0.00031 2.02936 R13 2.61300 -0.00431 0.00000 -0.00333 -0.00333 2.60967 R14 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R15 2.02932 -0.00003 0.00000 0.00075 0.00075 2.03007 R16 2.02969 -0.00037 0.00000 -0.00021 -0.00021 2.02948 A1 1.79144 0.00034 0.00000 0.01228 0.01221 1.80366 A2 2.09182 -0.00020 0.00000 -0.00532 -0.00558 2.08624 A3 2.08248 -0.00038 0.00000 -0.00593 -0.00611 2.07637 A4 1.74229 0.00096 0.00000 0.01515 0.01520 1.75749 A5 1.59341 -0.00016 0.00000 0.00733 0.00740 1.60081 A6 2.00818 0.00004 0.00000 -0.00530 -0.00552 2.00265 A7 2.12125 -0.00018 0.00000 0.00006 0.00002 2.12126 A8 2.04987 -0.00001 0.00000 0.00019 0.00020 2.05007 A9 2.05063 0.00009 0.00000 0.00063 0.00065 2.05128 A10 1.79528 0.00063 0.00000 0.00958 0.00951 1.80479 A11 2.09615 -0.00064 0.00000 -0.00813 -0.00822 2.08793 A12 2.07040 0.00012 0.00000 0.00245 0.00238 2.07278 A13 1.75650 0.00052 0.00000 0.00937 0.00945 1.76595 A14 1.59433 0.00002 0.00000 0.00199 0.00199 1.59632 A15 2.00632 -0.00004 0.00000 -0.00461 -0.00467 2.00165 A16 1.79528 0.00063 0.00000 0.00958 0.00951 1.80479 A17 1.59433 0.00002 0.00000 0.00199 0.00199 1.59632 A18 1.75650 0.00052 0.00000 0.00937 0.00945 1.76595 A19 2.07040 0.00012 0.00000 0.00245 0.00238 2.07278 A20 2.09615 -0.00064 0.00000 -0.00813 -0.00822 2.08793 A21 2.00632 -0.00004 0.00000 -0.00461 -0.00467 2.00165 A22 2.12125 -0.00018 0.00000 0.00006 0.00002 2.12126 A23 2.05063 0.00009 0.00000 0.00063 0.00065 2.05128 A24 2.04987 -0.00001 0.00000 0.00019 0.00020 2.05007 A25 1.79144 0.00034 0.00000 0.01228 0.01221 1.80366 A26 1.59341 -0.00016 0.00000 0.00733 0.00740 1.60081 A27 1.74229 0.00096 0.00000 0.01515 0.01520 1.75749 A28 2.08248 -0.00038 0.00000 -0.00593 -0.00611 2.07637 A29 2.09182 -0.00020 0.00000 -0.00532 -0.00558 2.08624 A30 2.00818 0.00004 0.00000 -0.00530 -0.00552 2.00265 D1 -1.15345 0.00098 0.00000 0.02178 0.02179 -1.13166 D2 1.60941 0.00072 0.00000 0.02451 0.02451 1.63392 D3 -3.06096 -0.00035 0.00000 -0.00301 -0.00292 -3.06387 D4 -0.29809 -0.00061 0.00000 -0.00027 -0.00020 -0.29829 D5 0.57048 0.00088 0.00000 0.03604 0.03597 0.60645 D6 -2.94984 0.00062 0.00000 0.03877 0.03869 -2.91116 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10251 -0.00038 0.00000 -0.00220 -0.00224 2.10028 D9 -2.16106 -0.00027 0.00000 -0.00448 -0.00454 -2.16560 D10 2.16106 0.00027 0.00000 0.00448 0.00454 2.16560 D11 -2.01962 -0.00011 0.00000 0.00228 0.00231 -2.01731 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.10251 0.00038 0.00000 0.00220 0.00224 -2.10028 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01962 0.00011 0.00000 -0.00228 -0.00231 2.01731 D16 1.15542 -0.00084 0.00000 -0.02318 -0.02318 1.13224 D17 3.08515 -0.00004 0.00000 -0.00852 -0.00858 3.07657 D18 -0.56809 -0.00127 0.00000 -0.03193 -0.03193 -0.60002 D19 -1.60729 -0.00055 0.00000 -0.02582 -0.02581 -1.63310 D20 0.32244 0.00024 0.00000 -0.01116 -0.01121 0.31123 D21 2.95238 -0.00099 0.00000 -0.03457 -0.03455 2.91783 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09084 -0.00023 0.00000 -0.00460 -0.00459 -2.09542 D24 2.17283 -0.00025 0.00000 -0.00142 -0.00137 2.17146 D25 -2.17283 0.00025 0.00000 0.00142 0.00137 -2.17146 D26 2.01951 0.00002 0.00000 -0.00319 -0.00321 2.01630 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09084 0.00023 0.00000 0.00460 0.00459 2.09542 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01951 -0.00002 0.00000 0.00319 0.00321 -2.01630 D31 -1.15542 0.00084 0.00000 0.02318 0.02318 -1.13224 D32 1.60729 0.00055 0.00000 0.02582 0.02581 1.63310 D33 0.56809 0.00127 0.00000 0.03193 0.03193 0.60002 D34 -2.95238 0.00099 0.00000 0.03457 0.03455 -2.91783 D35 -3.08515 0.00004 0.00000 0.00852 0.00858 -3.07657 D36 -0.32244 -0.00024 0.00000 0.01116 0.01121 -0.31123 D37 1.15345 -0.00098 0.00000 -0.02178 -0.02179 1.13166 D38 -0.57048 -0.00088 0.00000 -0.03604 -0.03597 -0.60645 D39 3.06096 0.00035 0.00000 0.00301 0.00292 3.06387 D40 -1.60941 -0.00072 0.00000 -0.02451 -0.02451 -1.63392 D41 2.94984 -0.00062 0.00000 -0.03877 -0.03869 2.91116 D42 0.29809 0.00061 0.00000 0.00027 0.00020 0.29829 Item Value Threshold Converged? Maximum Force 0.004313 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.071552 0.001800 NO RMS Displacement 0.012937 0.001200 NO Predicted change in Energy=-2.462237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053780 -3.655329 -1.086964 2 6 0 -2.040813 -2.534635 -1.893796 3 6 0 -2.092247 -1.260636 -1.361929 4 6 0 -0.262173 -1.104661 -0.272379 5 6 0 0.338272 -2.331869 -0.477387 6 6 0 -0.220877 -3.499113 0.004271 7 1 0 -1.940228 -4.627375 -1.529241 8 1 0 -1.641884 -2.643137 -2.887790 9 1 0 1.034035 -2.415072 -1.294659 10 1 0 -0.743704 -3.477061 0.942469 11 1 0 0.234315 -4.442041 -0.234608 12 1 0 -2.631856 -3.637985 -0.181658 13 1 0 -2.019886 -0.410007 -2.013415 14 1 0 -2.668979 -1.095426 -0.470607 15 1 0 -0.791913 -0.935446 0.646921 16 1 0 0.167103 -0.223613 -0.711372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380978 0.000000 3 C 2.410734 1.381522 0.000000 4 C 3.221693 2.799532 2.135560 0.000000 5 C 2.800900 2.776216 2.799532 1.381522 0.000000 6 C 2.138862 2.800900 3.221693 2.410734 1.380978 7 H 1.073954 2.126635 3.374320 4.099400 3.401074 8 H 2.106458 1.076541 2.107697 3.333300 3.134956 9 H 3.334063 3.134956 3.333300 2.107697 1.076541 10 H 2.422122 3.258076 3.470066 2.708507 2.120879 11 H 2.565308 3.401074 4.099400 3.374320 2.126635 12 H 1.074267 2.120879 2.708507 3.470066 3.258076 13 H 3.375140 2.128096 1.073890 2.569689 3.407909 14 H 2.703973 2.119288 1.074416 2.414973 3.251523 15 H 3.463586 3.251523 2.414973 1.074416 2.119288 16 H 4.104883 3.407909 2.569689 1.073890 2.128096 6 7 8 9 10 6 C 0.000000 7 H 2.565308 0.000000 8 H 3.334063 2.423193 0.000000 9 H 2.106458 3.714237 3.122599 0.000000 10 H 1.074267 2.977288 4.021572 3.048429 0.000000 11 H 1.073954 2.537530 3.714237 2.423193 1.809204 12 H 2.422122 1.809204 3.048429 4.021572 2.203333 13 H 4.104883 4.245817 2.427815 3.723349 4.446651 14 H 3.463586 3.758517 3.048460 4.016571 3.372781 15 H 2.703973 4.436738 4.016571 3.048460 2.559195 16 H 3.375140 4.950038 3.723349 2.427815 3.761607 11 12 13 14 15 11 H 0.000000 12 H 2.977288 0.000000 13 H 4.950038 3.761607 0.000000 14 H 4.436738 2.559195 1.808695 0.000000 15 H 3.758517 3.372781 2.976809 2.190397 0.000000 16 H 4.245817 4.446651 2.552054 2.976809 1.808695 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178997 1.205151 1.069431 2 6 0 0.415023 -0.000123 1.388108 3 6 0 -0.178997 -1.205583 1.067780 4 6 0 -0.178997 -1.205583 -1.067780 5 6 0 0.415023 -0.000123 -1.388108 6 6 0 -0.178997 1.205151 -1.069431 7 1 0 0.343598 2.121959 1.268765 8 1 0 1.477541 0.000530 1.561299 9 1 0 1.477541 0.000530 -1.561299 10 1 0 -1.250032 1.281935 -1.101666 11 1 0 0.343598 2.121959 -1.268765 12 1 0 -1.250032 1.281935 1.101666 13 1 0 0.337397 -2.123847 1.276027 14 1 0 -1.250670 -1.277252 1.095199 15 1 0 -1.250670 -1.277252 -1.095199 16 1 0 0.337397 -2.123847 -1.276027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388676 3.7659501 2.3853395 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9576980803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000282 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602786551 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052127 -0.000550817 -0.000676540 2 6 -0.000196015 -0.000230162 0.000201085 3 6 -0.000073619 0.000453821 0.000007785 4 6 -0.000029108 0.000457614 0.000034284 5 6 -0.000055143 -0.000218156 0.000284954 6 6 0.000636099 -0.000501046 -0.000328867 7 1 -0.000406876 -0.000103803 0.000079513 8 1 -0.000100245 0.000110954 0.000127208 9 1 -0.000078134 0.000112838 0.000140372 10 1 -0.000283056 0.000070891 -0.000196799 11 1 0.000134183 -0.000057689 0.000401637 12 1 0.000295890 0.000120233 0.000147881 13 1 0.000106527 0.000098446 0.000035452 14 1 -0.000062032 0.000068580 -0.000151146 15 1 0.000152657 0.000086878 -0.000023329 16 1 -0.000093256 0.000081419 -0.000083491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676540 RMS 0.000250486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535106 RMS 0.000178571 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17187 0.00600 0.01425 0.01535 0.01689 Eigenvalues --- 0.02065 0.04147 0.04672 0.05328 0.06282 Eigenvalues --- 0.06468 0.06507 0.06650 0.06722 0.07195 Eigenvalues --- 0.07883 0.08033 0.08278 0.08365 0.08688 Eigenvalues --- 0.09582 0.09928 0.14544 0.14956 0.14958 Eigenvalues --- 0.15916 0.19249 0.25863 0.36025 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36091 Eigenvalues --- 0.36235 0.36369 0.37476 0.39336 0.39870 Eigenvalues --- 0.41568 0.481641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.65585 -0.49787 -0.18148 -0.18148 0.17133 R1 D36 D20 D17 D35 1 0.17133 0.13633 -0.13633 -0.11188 0.11188 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.17133 -0.00039 -0.17187 2 R2 -0.58025 -0.49787 0.00000 0.00600 3 R3 0.00415 -0.00238 0.00000 0.01425 4 R4 0.00345 -0.00074 -0.00021 0.01535 5 R5 -0.06470 -0.18148 0.00005 0.01689 6 R6 0.00000 0.02208 0.00000 0.02065 7 R7 0.57854 0.65585 0.00000 0.04147 8 R8 -0.00419 -0.00489 0.00006 0.04672 9 R9 -0.00349 -0.00418 0.00000 0.05328 10 R10 -0.06470 -0.18148 0.00000 0.06282 11 R11 -0.00349 -0.00418 0.00000 0.06468 12 R12 -0.00419 -0.00489 0.00014 0.06507 13 R13 0.06450 0.17133 0.00000 0.06650 14 R14 0.00000 0.02208 -0.00008 0.06722 15 R15 0.00345 -0.00074 -0.00011 0.07195 16 R16 0.00415 -0.00238 0.00000 0.07883 17 A1 0.10885 0.09742 -0.00014 0.08033 18 A2 -0.04542 -0.04108 0.00000 0.08278 19 A3 -0.02073 -0.01504 -0.00040 0.08365 20 A4 0.04618 -0.01783 0.00000 0.08688 21 A5 0.00823 0.03787 0.00002 0.09582 22 A6 -0.01830 -0.00380 0.00005 0.09928 23 A7 -0.00017 -0.04221 0.00063 0.14544 24 A8 -0.00994 0.02447 0.00009 0.14956 25 A9 0.00989 0.02399 0.00000 0.14958 26 A10 -0.10754 -0.09760 0.00000 0.15916 27 A11 0.04631 0.04405 0.00000 0.19249 28 A12 0.02069 0.02579 0.00103 0.25863 29 A13 -0.04611 -0.03073 -0.00003 0.36025 30 A14 -0.00979 -0.03680 0.00000 0.36030 31 A15 0.01849 0.01574 0.00000 0.36030 32 A16 -0.10754 -0.09760 -0.00006 0.36056 33 A17 -0.00979 -0.03680 0.00000 0.36058 34 A18 -0.04611 -0.03073 0.00000 0.36058 35 A19 0.02069 0.02579 0.00004 0.36091 36 A20 0.04631 0.04405 -0.00006 0.36235 37 A21 0.01849 0.01574 0.00000 0.36369 38 A22 -0.00017 -0.04221 -0.00051 0.37476 39 A23 0.00989 0.02399 0.00000 0.39336 40 A24 -0.00994 0.02447 0.00021 0.39870 41 A25 0.10885 0.09742 0.00000 0.41568 42 A26 0.00823 0.03787 0.00077 0.48164 43 A27 0.04618 -0.01783 0.000001000.00000 44 A28 -0.02073 -0.01504 0.000001000.00000 45 A29 -0.04542 -0.04108 0.000001000.00000 46 A30 -0.01830 -0.00380 0.000001000.00000 47 D1 -0.05353 -0.07281 0.000001000.00000 48 D2 -0.05215 -0.04846 0.000001000.00000 49 D3 -0.16528 -0.09921 0.000001000.00000 50 D4 -0.16390 -0.07485 0.000001000.00000 51 D5 0.01481 0.02585 0.000001000.00000 52 D6 0.01619 0.05020 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00031 0.01230 0.000001000.00000 55 D9 -0.01151 0.01467 0.000001000.00000 56 D10 0.01151 -0.01467 0.000001000.00000 57 D11 0.01120 -0.00237 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00031 -0.01230 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01120 0.00237 0.000001000.00000 62 D16 -0.05608 -0.02594 0.000001000.00000 63 D17 -0.16711 -0.11188 0.000001000.00000 64 D18 0.01268 0.06730 0.000001000.00000 65 D19 -0.05339 -0.05040 0.000001000.00000 66 D20 -0.16441 -0.13633 0.000001000.00000 67 D21 0.01538 0.04285 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00070 0.00016 0.000001000.00000 70 D24 -0.01177 -0.00372 0.000001000.00000 71 D25 0.01177 0.00372 0.000001000.00000 72 D26 0.01106 0.00389 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00070 -0.00016 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01106 -0.00389 0.000001000.00000 77 D31 0.05608 0.02594 0.000001000.00000 78 D32 0.05339 0.05040 0.000001000.00000 79 D33 -0.01268 -0.06730 0.000001000.00000 80 D34 -0.01538 -0.04285 0.000001000.00000 81 D35 0.16711 0.11188 0.000001000.00000 82 D36 0.16441 0.13633 0.000001000.00000 83 D37 0.05353 0.07281 0.000001000.00000 84 D38 -0.01481 -0.02585 0.000001000.00000 85 D39 0.16528 0.09921 0.000001000.00000 86 D40 0.05215 0.04846 0.000001000.00000 87 D41 -0.01619 -0.05020 0.000001000.00000 88 D42 0.16390 0.07485 0.000001000.00000 RFO step: Lambda0=8.760165610D-07 Lambda=-1.48915493D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231529 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60967 0.00027 0.00000 0.00163 0.00163 2.61130 R2 4.04186 0.00044 0.00000 -0.00240 -0.00240 4.03947 R3 2.02948 0.00002 0.00000 0.00011 0.00011 2.02959 R4 2.03007 -0.00003 0.00000 0.00009 0.00009 2.03016 R5 2.61070 0.00054 0.00000 0.00098 0.00098 2.61168 R6 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R7 4.03562 0.00001 0.00000 -0.00040 -0.00040 4.03522 R8 2.02936 0.00006 0.00000 0.00024 0.00024 2.02959 R9 2.03035 -0.00008 0.00000 -0.00014 -0.00014 2.03021 R10 2.61070 0.00054 0.00000 0.00098 0.00098 2.61168 R11 2.03035 -0.00008 0.00000 -0.00014 -0.00014 2.03021 R12 2.02936 0.00006 0.00000 0.00024 0.00024 2.02959 R13 2.60967 0.00027 0.00000 0.00163 0.00163 2.61130 R14 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R15 2.03007 -0.00003 0.00000 0.00009 0.00009 2.03016 R16 2.02948 0.00002 0.00000 0.00011 0.00011 2.02959 A1 1.80366 -0.00007 0.00000 0.00129 0.00129 1.80495 A2 2.08624 0.00010 0.00000 0.00052 0.00052 2.08675 A3 2.07637 -0.00004 0.00000 -0.00065 -0.00065 2.07572 A4 1.75749 0.00029 0.00000 0.00258 0.00258 1.76007 A5 1.60081 -0.00027 0.00000 -0.00203 -0.00203 1.59878 A6 2.00265 -0.00004 0.00000 -0.00094 -0.00094 2.00172 A7 2.12126 0.00048 0.00000 0.00119 0.00119 2.12245 A8 2.05007 -0.00020 0.00000 -0.00006 -0.00006 2.05002 A9 2.05128 -0.00027 0.00000 -0.00070 -0.00070 2.05057 A10 1.80479 -0.00001 0.00000 0.00096 0.00095 1.80575 A11 2.08793 0.00004 0.00000 0.00005 0.00005 2.08798 A12 2.07278 0.00001 0.00000 0.00069 0.00069 2.07346 A13 1.76595 0.00001 0.00000 -0.00034 -0.00034 1.76561 A14 1.59632 -0.00002 0.00000 -0.00109 -0.00109 1.59523 A15 2.00165 -0.00004 0.00000 -0.00055 -0.00055 2.00111 A16 1.80479 -0.00001 0.00000 0.00096 0.00095 1.80575 A17 1.59632 -0.00002 0.00000 -0.00109 -0.00109 1.59523 A18 1.76595 0.00001 0.00000 -0.00034 -0.00034 1.76561 A19 2.07278 0.00001 0.00000 0.00069 0.00069 2.07346 A20 2.08793 0.00004 0.00000 0.00005 0.00005 2.08798 A21 2.00165 -0.00004 0.00000 -0.00055 -0.00055 2.00111 A22 2.12126 0.00048 0.00000 0.00119 0.00119 2.12245 A23 2.05128 -0.00027 0.00000 -0.00070 -0.00070 2.05057 A24 2.05007 -0.00020 0.00000 -0.00006 -0.00006 2.05002 A25 1.80366 -0.00007 0.00000 0.00129 0.00129 1.80495 A26 1.60081 -0.00027 0.00000 -0.00203 -0.00203 1.59878 A27 1.75749 0.00029 0.00000 0.00258 0.00258 1.76007 A28 2.07637 -0.00004 0.00000 -0.00065 -0.00065 2.07572 A29 2.08624 0.00010 0.00000 0.00052 0.00052 2.08675 A30 2.00265 -0.00004 0.00000 -0.00094 -0.00094 2.00172 D1 -1.13166 0.00019 0.00000 0.00291 0.00292 -1.12874 D2 1.63392 0.00016 0.00000 0.00403 0.00403 1.63795 D3 -3.06387 -0.00017 0.00000 -0.00143 -0.00143 -3.06530 D4 -0.29829 -0.00020 0.00000 -0.00032 -0.00032 -0.29861 D5 0.60645 -0.00019 0.00000 0.00105 0.00105 0.60750 D6 -2.91116 -0.00021 0.00000 0.00217 0.00217 -2.90899 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10028 -0.00014 0.00000 -0.00105 -0.00105 2.09923 D9 -2.16560 -0.00021 0.00000 -0.00214 -0.00215 -2.16775 D10 2.16560 0.00021 0.00000 0.00214 0.00215 2.16775 D11 -2.01731 0.00007 0.00000 0.00110 0.00110 -2.01621 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.10028 0.00014 0.00000 0.00105 0.00105 -2.09923 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01731 -0.00007 0.00000 -0.00110 -0.00110 2.01621 D16 1.13224 -0.00016 0.00000 -0.00309 -0.00309 1.12915 D17 3.07657 -0.00013 0.00000 -0.00281 -0.00281 3.07376 D18 -0.60002 -0.00013 0.00000 -0.00258 -0.00258 -0.60260 D19 -1.63310 -0.00015 0.00000 -0.00433 -0.00433 -1.63743 D20 0.31123 -0.00012 0.00000 -0.00406 -0.00406 0.30717 D21 2.91783 -0.00012 0.00000 -0.00383 -0.00383 2.91400 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09542 0.00000 0.00000 -0.00056 -0.00056 -2.09598 D24 2.17146 0.00004 0.00000 0.00030 0.00030 2.17176 D25 -2.17146 -0.00004 0.00000 -0.00030 -0.00030 -2.17176 D26 2.01630 -0.00005 0.00000 -0.00085 -0.00085 2.01545 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09542 0.00000 0.00000 0.00056 0.00056 2.09598 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01630 0.00005 0.00000 0.00085 0.00085 -2.01545 D31 -1.13224 0.00016 0.00000 0.00309 0.00309 -1.12915 D32 1.63310 0.00015 0.00000 0.00433 0.00433 1.63743 D33 0.60002 0.00013 0.00000 0.00258 0.00258 0.60260 D34 -2.91783 0.00012 0.00000 0.00383 0.00383 -2.91400 D35 -3.07657 0.00013 0.00000 0.00281 0.00281 -3.07376 D36 -0.31123 0.00012 0.00000 0.00406 0.00406 -0.30717 D37 1.13166 -0.00019 0.00000 -0.00291 -0.00292 1.12874 D38 -0.60645 0.00019 0.00000 -0.00105 -0.00105 -0.60750 D39 3.06387 0.00017 0.00000 0.00143 0.00143 3.06530 D40 -1.63392 -0.00016 0.00000 -0.00403 -0.00403 -1.63795 D41 2.91116 0.00021 0.00000 -0.00217 -0.00217 2.90899 D42 0.29829 0.00020 0.00000 0.00032 0.00032 0.29861 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.010735 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-7.010703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052822 -3.656622 -1.087146 2 6 0 -2.042386 -2.534638 -1.893695 3 6 0 -2.092113 -1.259918 -1.362047 4 6 0 -0.262222 -1.103959 -0.272606 5 6 0 0.338922 -2.331682 -0.475962 6 6 0 -0.221005 -3.500499 0.003442 7 1 0 -1.942021 -4.628720 -1.530154 8 1 0 -1.647565 -2.642713 -2.889324 9 1 0 1.037986 -2.413827 -1.290458 10 1 0 -0.745728 -3.479124 0.940649 11 1 0 0.236122 -4.443079 -0.233377 12 1 0 -2.629058 -3.639638 -0.180608 13 1 0 -2.019129 -0.409467 -2.013902 14 1 0 -2.667785 -1.093086 -0.470434 15 1 0 -0.792917 -0.933293 0.645785 16 1 0 0.167107 -0.223138 -0.712308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381839 0.000000 3 C 2.412738 1.382039 0.000000 4 C 3.222702 2.800670 2.135347 0.000000 5 C 2.801686 2.778810 2.800670 1.382039 0.000000 6 C 2.137595 2.801686 3.222702 2.412738 1.381839 7 H 1.074014 2.127772 3.376331 4.102084 3.404468 8 H 2.107152 1.076495 2.107681 3.336788 3.141207 9 H 3.337509 3.141207 3.336788 2.107681 1.076495 10 H 2.419081 3.256821 3.469876 2.710567 2.121291 11 H 2.566456 3.404468 4.102084 3.376331 2.127772 12 H 1.074313 2.121291 2.710567 3.469876 3.256821 13 H 3.376985 2.128695 1.074015 2.569271 3.408896 14 H 2.707440 2.120111 1.074340 2.413708 3.251836 15 H 3.465102 3.251836 2.413708 1.074340 2.120111 16 H 4.105777 3.408896 2.569271 1.074015 2.128695 6 7 8 9 10 6 C 0.000000 7 H 2.566456 0.000000 8 H 3.337509 2.424514 0.000000 9 H 2.107152 3.720705 3.133839 0.000000 10 H 1.074313 2.976165 4.022635 3.048660 0.000000 11 H 1.074014 2.541732 3.720705 2.424514 1.808750 12 H 2.419081 1.808750 3.048660 4.022635 2.197707 13 H 4.105777 4.247593 2.427305 3.726497 4.446765 14 H 3.465102 3.761708 3.048479 4.018649 3.373224 15 H 2.707440 4.439744 4.018649 3.048479 2.563285 16 H 3.376985 4.952419 3.726497 2.427305 3.763905 11 12 13 14 15 11 H 0.000000 12 H 2.976165 0.000000 13 H 4.952419 3.763905 0.000000 14 H 4.439744 2.563285 1.808420 0.000000 15 H 3.761708 3.373224 2.975219 2.187832 0.000000 16 H 4.247593 4.446765 2.551176 2.975219 1.808420 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178557 1.206264 1.068797 2 6 0 0.414132 -0.000140 1.389405 3 6 0 -0.178557 -1.206474 1.067674 4 6 0 -0.178557 -1.206474 -1.067674 5 6 0 0.414132 -0.000140 -1.389405 6 6 0 -0.178557 1.206264 -1.068797 7 1 0 0.342999 2.123136 1.270866 8 1 0 1.475890 0.000125 1.566919 9 1 0 1.475890 0.000125 -1.566919 10 1 0 -1.249683 1.283283 -1.098853 11 1 0 0.342999 2.123136 -1.270866 12 1 0 -1.249683 1.283283 1.098853 13 1 0 0.338740 -2.124452 1.275588 14 1 0 -1.250056 -1.279996 1.093916 15 1 0 -1.250056 -1.279996 -1.093916 16 1 0 0.338740 -2.124452 -1.275588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342498 3.7649597 2.3827906 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8811533707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000075 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602794686 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018043 0.000098246 -0.000667420 2 6 -0.000161027 -0.000142457 0.000474431 3 6 -0.000150568 -0.000132874 -0.000161973 4 6 0.000228842 -0.000100537 0.000063913 5 6 -0.000321542 -0.000156137 0.000378867 6 6 0.000579767 0.000149196 -0.000311509 7 1 -0.000294370 -0.000005836 0.000007007 8 1 0.000042928 0.000059900 0.000143291 9 1 -0.000152917 0.000043208 0.000026693 10 1 -0.000171453 0.000102933 -0.000168030 11 1 0.000132585 0.000030552 0.000261199 12 1 0.000214411 0.000135819 0.000061697 13 1 0.000048025 -0.000035717 0.000012308 14 1 -0.000073332 -0.000010488 -0.000102709 15 1 0.000125497 0.000006457 0.000015666 16 1 -0.000028803 -0.000042265 -0.000033432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667420 RMS 0.000203510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460767 RMS 0.000116402 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16828 0.00600 0.01366 0.01423 0.01859 Eigenvalues --- 0.02064 0.04142 0.04999 0.05320 0.06285 Eigenvalues --- 0.06392 0.06466 0.06654 0.06842 0.07188 Eigenvalues --- 0.07867 0.07879 0.08183 0.08286 0.08697 Eigenvalues --- 0.09585 0.09896 0.13355 0.14967 0.14969 Eigenvalues --- 0.15932 0.19265 0.24769 0.36026 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36097 Eigenvalues --- 0.36241 0.36369 0.37241 0.39338 0.39855 Eigenvalues --- 0.41576 0.492871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.66010 -0.49466 -0.18345 -0.18345 0.16714 R1 D36 D20 D17 D35 1 0.16714 0.12466 -0.12466 -0.10577 0.10577 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.16714 -0.00016 -0.16828 2 R2 -0.58007 -0.49466 0.00000 0.00600 3 R3 0.00416 -0.00267 -0.00020 0.01366 4 R4 0.00346 -0.00146 0.00000 0.01423 5 R5 -0.06464 -0.18345 -0.00011 0.01859 6 R6 0.00000 0.02133 0.00000 0.02064 7 R7 0.57894 0.66010 0.00000 0.04142 8 R8 -0.00418 -0.00546 0.00013 0.04999 9 R9 -0.00348 -0.00474 0.00000 0.05320 10 R10 -0.06464 -0.18345 0.00000 0.06285 11 R11 -0.00348 -0.00474 0.00010 0.06392 12 R12 -0.00418 -0.00546 0.00000 0.06466 13 R13 0.06451 0.16714 0.00000 0.06654 14 R14 0.00000 0.02133 -0.00013 0.06842 15 R15 0.00346 -0.00146 -0.00001 0.07188 16 R16 0.00416 -0.00267 -0.00014 0.07867 17 A1 0.10860 0.09329 0.00000 0.07879 18 A2 -0.04576 -0.04126 0.00007 0.08183 19 A3 -0.02072 -0.01517 0.00000 0.08286 20 A4 0.04623 -0.02165 0.00000 0.08697 21 A5 0.00842 0.04373 -0.00002 0.09585 22 A6 -0.01834 -0.00239 0.00008 0.09896 23 A7 -0.00011 -0.04287 0.00044 0.13355 24 A8 -0.00989 0.02332 0.00000 0.14967 25 A9 0.00986 0.02400 0.00001 0.14969 26 A10 -0.10774 -0.10195 0.00000 0.15932 27 A11 0.04634 0.04530 0.00000 0.19265 28 A12 0.02064 0.02285 0.00051 0.24769 29 A13 -0.04616 -0.03147 0.00000 0.36026 30 A14 -0.00945 -0.02999 0.00000 0.36030 31 A15 0.01843 0.01668 0.00000 0.36030 32 A16 -0.10774 -0.10195 -0.00001 0.36056 33 A17 -0.00945 -0.02999 0.00000 0.36058 34 A18 -0.04616 -0.03147 0.00000 0.36058 35 A19 0.02064 0.02285 -0.00004 0.36097 36 A20 0.04634 0.04530 -0.00010 0.36241 37 A21 0.01843 0.01668 0.00000 0.36369 38 A22 -0.00011 -0.04287 -0.00031 0.37241 39 A23 0.00986 0.02400 0.00000 0.39338 40 A24 -0.00989 0.02332 0.00011 0.39855 41 A25 0.10860 0.09329 0.00000 0.41576 42 A26 0.00842 0.04373 -0.00068 0.49287 43 A27 0.04623 -0.02165 0.000001000.00000 44 A28 -0.02072 -0.01517 0.000001000.00000 45 A29 -0.04576 -0.04126 0.000001000.00000 46 A30 -0.01834 -0.00239 0.000001000.00000 47 D1 -0.05379 -0.08216 0.000001000.00000 48 D2 -0.05221 -0.06314 0.000001000.00000 49 D3 -0.16551 -0.10094 0.000001000.00000 50 D4 -0.16392 -0.08191 0.000001000.00000 51 D5 0.01449 0.02082 0.000001000.00000 52 D6 0.01608 0.03984 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00049 0.01299 0.000001000.00000 55 D9 -0.01174 0.01776 0.000001000.00000 56 D10 0.01174 -0.01776 0.000001000.00000 57 D11 0.01125 -0.00476 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00049 -0.01299 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01125 0.00476 0.000001000.00000 62 D16 -0.05549 -0.01643 0.000001000.00000 63 D17 -0.16673 -0.10577 0.000001000.00000 64 D18 0.01309 0.07237 0.000001000.00000 65 D19 -0.05303 -0.03532 0.000001000.00000 66 D20 -0.16427 -0.12466 0.000001000.00000 67 D21 0.01555 0.05348 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00077 0.00193 0.000001000.00000 70 D24 -0.01192 -0.00447 0.000001000.00000 71 D25 0.01192 0.00447 0.000001000.00000 72 D26 0.01115 0.00641 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00077 -0.00193 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01115 -0.00641 0.000001000.00000 77 D31 0.05549 0.01643 0.000001000.00000 78 D32 0.05303 0.03532 0.000001000.00000 79 D33 -0.01309 -0.07237 0.000001000.00000 80 D34 -0.01555 -0.05348 0.000001000.00000 81 D35 0.16673 0.10577 0.000001000.00000 82 D36 0.16427 0.12466 0.000001000.00000 83 D37 0.05379 0.08216 0.000001000.00000 84 D38 -0.01449 -0.02082 0.000001000.00000 85 D39 0.16551 0.10094 0.000001000.00000 86 D40 0.05221 0.06314 0.000001000.00000 87 D41 -0.01608 -0.03984 0.000001000.00000 88 D42 0.16392 0.08191 0.000001000.00000 RFO step: Lambda0=1.616154600D-07 Lambda=-8.39695011D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182821 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 -0.00046 0.00000 -0.00120 -0.00120 2.61010 R2 4.03947 0.00032 0.00000 0.00295 0.00295 4.04242 R3 2.02959 -0.00003 0.00000 -0.00012 -0.00012 2.02947 R4 2.03016 -0.00006 0.00000 -0.00015 -0.00015 2.03001 R5 2.61168 -0.00022 0.00000 -0.00087 -0.00087 2.61081 R6 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R7 4.03522 0.00014 0.00000 0.00295 0.00295 4.03817 R8 2.02959 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R9 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R10 2.61168 -0.00022 0.00000 -0.00087 -0.00087 2.61081 R11 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R12 2.02959 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R13 2.61130 -0.00046 0.00000 -0.00120 -0.00120 2.61010 R14 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R15 2.03016 -0.00006 0.00000 -0.00015 -0.00015 2.03001 R16 2.02959 -0.00003 0.00000 -0.00012 -0.00012 2.02947 A1 1.80495 -0.00003 0.00000 -0.00006 -0.00006 1.80489 A2 2.08675 0.00003 0.00000 0.00070 0.00070 2.08745 A3 2.07572 -0.00005 0.00000 -0.00073 -0.00073 2.07499 A4 1.76007 0.00018 0.00000 0.00226 0.00226 1.76232 A5 1.59878 -0.00014 0.00000 -0.00230 -0.00230 1.59648 A6 2.00172 0.00001 0.00000 -0.00001 -0.00001 2.00171 A7 2.12245 0.00017 0.00000 0.00047 0.00047 2.12292 A8 2.05002 -0.00009 0.00000 0.00059 0.00059 2.05060 A9 2.05057 -0.00008 0.00000 0.00030 0.00029 2.05087 A10 1.80575 -0.00001 0.00000 -0.00009 -0.00009 1.80566 A11 2.08798 -0.00001 0.00000 -0.00032 -0.00032 2.08766 A12 2.07346 -0.00002 0.00000 0.00041 0.00041 2.07388 A13 1.76561 0.00001 0.00000 -0.00055 -0.00055 1.76506 A14 1.59523 0.00005 0.00000 0.00055 0.00055 1.59577 A15 2.00111 0.00000 0.00000 -0.00001 -0.00001 2.00110 A16 1.80575 -0.00001 0.00000 -0.00009 -0.00009 1.80566 A17 1.59523 0.00005 0.00000 0.00055 0.00055 1.59577 A18 1.76561 0.00001 0.00000 -0.00055 -0.00055 1.76506 A19 2.07346 -0.00002 0.00000 0.00041 0.00041 2.07388 A20 2.08798 -0.00001 0.00000 -0.00032 -0.00032 2.08766 A21 2.00111 0.00000 0.00000 -0.00001 -0.00001 2.00110 A22 2.12245 0.00017 0.00000 0.00047 0.00047 2.12292 A23 2.05057 -0.00008 0.00000 0.00030 0.00029 2.05087 A24 2.05002 -0.00009 0.00000 0.00059 0.00059 2.05060 A25 1.80495 -0.00003 0.00000 -0.00006 -0.00006 1.80489 A26 1.59878 -0.00014 0.00000 -0.00230 -0.00230 1.59648 A27 1.76007 0.00018 0.00000 0.00226 0.00226 1.76232 A28 2.07572 -0.00005 0.00000 -0.00073 -0.00073 2.07499 A29 2.08675 0.00003 0.00000 0.00070 0.00070 2.08745 A30 2.00172 0.00001 0.00000 -0.00001 -0.00001 2.00171 D1 -1.12874 0.00006 0.00000 0.00010 0.00009 -1.12865 D2 1.63795 0.00004 0.00000 0.00421 0.00421 1.64216 D3 -3.06530 -0.00016 0.00000 -0.00300 -0.00300 -3.06831 D4 -0.29861 -0.00018 0.00000 0.00111 0.00111 -0.29749 D5 0.60750 -0.00014 0.00000 -0.00292 -0.00292 0.60458 D6 -2.90899 -0.00016 0.00000 0.00119 0.00120 -2.90779 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09923 -0.00010 0.00000 -0.00144 -0.00144 2.09779 D9 -2.16775 -0.00010 0.00000 -0.00169 -0.00169 -2.16944 D10 2.16775 0.00010 0.00000 0.00169 0.00169 2.16944 D11 -2.01621 0.00000 0.00000 0.00025 0.00025 -2.01596 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09923 0.00010 0.00000 0.00144 0.00144 -2.09779 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01621 0.00000 0.00000 -0.00025 -0.00025 2.01596 D16 1.12915 -0.00005 0.00000 -0.00011 -0.00011 1.12904 D17 3.07376 -0.00005 0.00000 -0.00102 -0.00102 3.07274 D18 -0.60260 -0.00009 0.00000 -0.00084 -0.00084 -0.60345 D19 -1.63743 -0.00003 0.00000 -0.00428 -0.00428 -1.64172 D20 0.30717 -0.00003 0.00000 -0.00519 -0.00519 0.30198 D21 2.91400 -0.00008 0.00000 -0.00502 -0.00502 2.90898 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09598 0.00001 0.00000 -0.00057 -0.00057 -2.09655 D24 2.17176 -0.00001 0.00000 -0.00062 -0.00062 2.17113 D25 -2.17176 0.00001 0.00000 0.00062 0.00062 -2.17113 D26 2.01545 0.00001 0.00000 0.00005 0.00005 2.01550 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09598 -0.00001 0.00000 0.00057 0.00057 2.09655 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01545 -0.00001 0.00000 -0.00005 -0.00005 -2.01550 D31 -1.12915 0.00005 0.00000 0.00011 0.00011 -1.12904 D32 1.63743 0.00003 0.00000 0.00428 0.00428 1.64172 D33 0.60260 0.00009 0.00000 0.00084 0.00084 0.60345 D34 -2.91400 0.00008 0.00000 0.00502 0.00502 -2.90898 D35 -3.07376 0.00005 0.00000 0.00102 0.00102 -3.07274 D36 -0.30717 0.00003 0.00000 0.00519 0.00519 -0.30198 D37 1.12874 -0.00006 0.00000 -0.00010 -0.00009 1.12865 D38 -0.60750 0.00014 0.00000 0.00292 0.00292 -0.60458 D39 3.06530 0.00016 0.00000 0.00300 0.00300 3.06831 D40 -1.63795 -0.00004 0.00000 -0.00421 -0.00421 -1.64216 D41 2.90899 0.00016 0.00000 -0.00119 -0.00120 2.90779 D42 0.29861 0.00018 0.00000 -0.00111 -0.00111 0.29749 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.008248 0.001800 NO RMS Displacement 0.001828 0.001200 NO Predicted change in Energy=-4.117253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053081 -3.656666 -1.088235 2 6 0 -2.042956 -2.534757 -1.893805 3 6 0 -2.092865 -1.260512 -1.362231 4 6 0 -0.261636 -1.104438 -0.271992 5 6 0 0.339300 -2.331721 -0.475508 6 6 0 -0.219925 -3.500428 0.003150 7 1 0 -1.944956 -4.628938 -1.531365 8 1 0 -1.651929 -2.642504 -2.890892 9 1 0 1.041376 -2.412957 -1.287409 10 1 0 -0.746806 -3.478335 0.939037 11 1 0 0.238584 -4.442838 -0.231376 12 1 0 -2.627241 -3.638602 -0.180497 13 1 0 -2.019127 -0.410252 -2.014161 14 1 0 -2.668997 -1.093277 -0.471051 15 1 0 -0.791785 -0.933285 0.646564 16 1 0 0.167430 -0.223894 -0.712375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381204 0.000000 3 C 2.412097 1.381580 0.000000 4 C 3.223258 2.801641 2.136909 0.000000 5 C 2.802570 2.779916 2.801641 1.381580 0.000000 6 C 2.139156 2.802570 3.223258 2.412097 1.381204 7 H 1.073950 2.127572 3.375912 4.103863 3.407326 8 H 2.106897 1.076426 2.107400 3.340239 3.145737 9 H 3.340980 3.145737 3.340239 2.107400 1.076426 10 H 2.418261 3.255048 3.467917 2.708757 2.120209 11 H 2.569826 3.407326 4.103863 3.375912 2.127572 12 H 1.074233 2.120209 2.708757 3.467917 3.255048 13 H 3.376047 2.128045 1.073961 2.570179 3.409057 14 H 2.707624 2.119910 1.074289 2.415603 3.253247 15 H 3.466582 3.253247 2.415603 1.074289 2.119910 16 H 4.105589 3.409057 2.570179 1.073961 2.128045 6 7 8 9 10 6 C 0.000000 7 H 2.569826 0.000000 8 H 3.340980 2.424891 0.000000 9 H 2.106897 3.726697 3.142888 0.000000 10 H 1.074233 2.976968 4.023209 3.047898 0.000000 11 H 1.073950 2.548030 3.726697 2.424891 1.808625 12 H 2.418261 1.808625 3.047898 4.023209 2.194328 13 H 4.105589 4.246870 2.426199 3.729032 4.444470 14 H 3.466582 3.761569 3.047976 4.021799 3.372190 15 H 2.707624 4.441963 4.021799 3.047976 2.562195 16 H 3.376047 4.953517 3.729032 2.426199 3.762230 11 12 13 14 15 11 H 0.000000 12 H 2.976968 0.000000 13 H 4.953517 3.762230 0.000000 14 H 4.441963 2.562195 1.808326 0.000000 15 H 3.761569 3.372190 2.976472 2.190567 0.000000 16 H 4.246870 4.444470 2.551550 2.976472 1.808326 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178340 1.205983 1.069578 2 6 0 0.413849 0.000001 1.389958 3 6 0 -0.178340 -1.206113 1.068454 4 6 0 -0.178340 -1.206113 -1.068454 5 6 0 0.413849 0.000001 -1.389958 6 6 0 -0.178340 1.205983 -1.069578 7 1 0 0.341585 2.123182 1.274015 8 1 0 1.474865 0.000140 1.571444 9 1 0 1.474865 0.000140 -1.571444 10 1 0 -1.249548 1.281668 -1.097164 11 1 0 0.341585 2.123182 -1.274015 12 1 0 -1.249548 1.281668 1.097164 13 1 0 0.339798 -2.123688 1.275775 14 1 0 -1.249713 -1.280526 1.095284 15 1 0 -1.249713 -1.280526 -1.095284 16 1 0 0.339798 -2.123688 -1.275775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369884 3.7609548 2.3815284 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8727912897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000119 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602798676 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168756 -0.000188051 -0.000345530 2 6 -0.000263756 -0.000219602 -0.000046619 3 6 0.000023824 0.000311814 0.000027077 4 6 -0.000073877 0.000303487 -0.000031089 5 6 0.000191886 -0.000180768 0.000224652 6 6 0.000404782 -0.000139169 -0.000004069 7 1 -0.000155848 -0.000033474 0.000009426 8 1 0.000232211 0.000049166 0.000160776 9 1 -0.000255586 0.000007592 -0.000129638 10 1 -0.000171639 0.000035207 -0.000098649 11 1 0.000068999 -0.000014311 0.000143290 12 1 0.000162306 0.000063669 0.000100169 13 1 -0.000013323 0.000016400 -0.000002426 14 1 0.000023330 -0.000013560 0.000001863 15 1 -0.000010867 -0.000016474 -0.000018496 16 1 0.000006313 0.000018074 0.000009264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404782 RMS 0.000151524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284368 RMS 0.000079840 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16675 0.00600 0.01422 0.01501 0.02060 Eigenvalues --- 0.02225 0.04137 0.04511 0.05317 0.06019 Eigenvalues --- 0.06289 0.06467 0.06588 0.06654 0.07222 Eigenvalues --- 0.07616 0.07875 0.08143 0.08287 0.08702 Eigenvalues --- 0.09596 0.09952 0.12721 0.14987 0.14990 Eigenvalues --- 0.15929 0.19264 0.24207 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36096 Eigenvalues --- 0.36229 0.36369 0.37090 0.39341 0.39851 Eigenvalues --- 0.41577 0.497591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.63606 -0.52380 -0.18028 -0.18028 0.17150 R1 A10 A16 D17 D35 1 0.17150 -0.10137 -0.10137 -0.10021 0.10021 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.17150 -0.00031 -0.16675 2 R2 -0.57988 -0.52380 0.00000 0.00600 3 R3 0.00416 -0.00197 0.00000 0.01422 4 R4 0.00346 -0.00088 0.00014 0.01501 5 R5 -0.06463 -0.18028 0.00000 0.02060 6 R6 0.00000 0.02160 0.00006 0.02225 7 R7 0.57910 0.63606 0.00000 0.04137 8 R8 -0.00418 -0.00505 -0.00016 0.04511 9 R9 -0.00348 -0.00443 0.00000 0.05317 10 R10 -0.06463 -0.18028 0.00019 0.06019 11 R11 -0.00348 -0.00443 0.00000 0.06289 12 R12 -0.00418 -0.00505 0.00000 0.06467 13 R13 0.06454 0.17150 -0.00002 0.06588 14 R14 0.00000 0.02160 0.00000 0.06654 15 R15 0.00346 -0.00088 0.00006 0.07222 16 R16 0.00416 -0.00197 -0.00011 0.07616 17 A1 0.10851 0.09485 0.00000 0.07875 18 A2 -0.04596 -0.04592 0.00007 0.08143 19 A3 -0.02057 -0.01404 0.00000 0.08287 20 A4 0.04614 -0.03065 0.00000 0.08702 21 A5 0.00861 0.06291 0.00003 0.09596 22 A6 -0.01831 -0.00430 -0.00003 0.09952 23 A7 -0.00007 -0.04632 0.00024 0.12721 24 A8 -0.00993 0.01995 0.00000 0.14987 25 A9 0.00990 0.02245 -0.00001 0.14990 26 A10 -0.10791 -0.10137 0.00000 0.15929 27 A11 0.04629 0.04561 0.00000 0.19264 28 A12 0.02067 0.01810 0.00036 0.24207 29 A13 -0.04617 -0.02709 -0.00001 0.36025 30 A14 -0.00927 -0.02311 0.00000 0.36030 31 A15 0.01843 0.01500 0.00000 0.36030 32 A16 -0.10791 -0.10137 -0.00001 0.36055 33 A17 -0.00927 -0.02311 0.00000 0.36058 34 A18 -0.04617 -0.02709 0.00000 0.36058 35 A19 0.02067 0.01810 0.00001 0.36096 36 A20 0.04629 0.04561 0.00000 0.36229 37 A21 0.01843 0.01500 0.00000 0.36369 38 A22 -0.00007 -0.04632 -0.00015 0.37090 39 A23 0.00990 0.02245 0.00000 0.39341 40 A24 -0.00993 0.01995 0.00014 0.39851 41 A25 0.10851 0.09485 0.00000 0.41577 42 A26 0.00861 0.06291 0.00036 0.49759 43 A27 0.04614 -0.03065 0.000001000.00000 44 A28 -0.02057 -0.01404 0.000001000.00000 45 A29 -0.04596 -0.04592 0.000001000.00000 46 A30 -0.01831 -0.00430 0.000001000.00000 47 D1 -0.05403 -0.08208 0.000001000.00000 48 D2 -0.05232 -0.08862 0.000001000.00000 49 D3 -0.16570 -0.08863 0.000001000.00000 50 D4 -0.16399 -0.09517 0.000001000.00000 51 D5 0.01429 0.04482 0.000001000.00000 52 D6 0.01600 0.03828 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00064 0.01965 0.000001000.00000 55 D9 -0.01189 0.02582 0.000001000.00000 56 D10 0.01189 -0.02582 0.000001000.00000 57 D11 0.01125 -0.00616 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00064 -0.01965 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01125 0.00616 0.000001000.00000 62 D16 -0.05522 -0.01695 0.000001000.00000 63 D17 -0.16653 -0.10021 0.000001000.00000 64 D18 0.01332 0.06499 0.000001000.00000 65 D19 -0.05292 -0.00990 0.000001000.00000 66 D20 -0.16423 -0.09316 0.000001000.00000 67 D21 0.01562 0.07204 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00073 0.00488 0.000001000.00000 70 D24 -0.01191 -0.00192 0.000001000.00000 71 D25 0.01191 0.00192 0.000001000.00000 72 D26 0.01118 0.00680 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00073 -0.00488 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01118 -0.00680 0.000001000.00000 77 D31 0.05522 0.01695 0.000001000.00000 78 D32 0.05292 0.00990 0.000001000.00000 79 D33 -0.01332 -0.06499 0.000001000.00000 80 D34 -0.01562 -0.07204 0.000001000.00000 81 D35 0.16653 0.10021 0.000001000.00000 82 D36 0.16423 0.09316 0.000001000.00000 83 D37 0.05403 0.08208 0.000001000.00000 84 D38 -0.01429 -0.04482 0.000001000.00000 85 D39 0.16570 0.08863 0.000001000.00000 86 D40 0.05232 0.08862 0.000001000.00000 87 D41 -0.01600 -0.03828 0.000001000.00000 88 D42 0.16399 0.09517 0.000001000.00000 RFO step: Lambda0=5.606008842D-07 Lambda=-4.21830641D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075189 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 6.97D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61010 0.00005 0.00000 0.00019 0.00019 2.61029 R2 4.04242 0.00025 0.00000 0.00332 0.00332 4.04573 R3 2.02947 0.00001 0.00000 -0.00005 -0.00005 2.02942 R4 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02996 R5 2.61081 0.00028 0.00000 0.00010 0.00010 2.61091 R6 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R7 4.03817 -0.00006 0.00000 0.00393 0.00393 4.04210 R8 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R9 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R10 2.61081 0.00028 0.00000 0.00010 0.00010 2.61091 R11 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R12 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R13 2.61010 0.00005 0.00000 0.00019 0.00019 2.61029 R14 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R15 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02996 R16 2.02947 0.00001 0.00000 -0.00005 -0.00005 2.02942 A1 1.80489 -0.00006 0.00000 -0.00073 -0.00073 1.80415 A2 2.08745 0.00003 0.00000 0.00056 0.00056 2.08801 A3 2.07499 0.00000 0.00000 0.00014 0.00014 2.07513 A4 1.76232 0.00009 0.00000 -0.00004 -0.00004 1.76229 A5 1.59648 -0.00009 0.00000 -0.00123 -0.00123 1.59525 A6 2.00171 -0.00001 0.00000 0.00030 0.00030 2.00201 A7 2.12292 0.00020 0.00000 0.00022 0.00022 2.12314 A8 2.05060 -0.00010 0.00000 0.00001 0.00001 2.05062 A9 2.05087 -0.00012 0.00000 -0.00015 -0.00015 2.05071 A10 1.80566 -0.00002 0.00000 -0.00084 -0.00084 1.80481 A11 2.08766 0.00001 0.00000 0.00042 0.00042 2.08808 A12 2.07388 -0.00001 0.00000 0.00044 0.00044 2.07432 A13 1.76506 0.00000 0.00000 -0.00115 -0.00115 1.76391 A14 1.59577 0.00001 0.00000 -0.00056 -0.00056 1.59521 A15 2.00110 0.00000 0.00000 0.00046 0.00046 2.00156 A16 1.80566 -0.00002 0.00000 -0.00084 -0.00084 1.80481 A17 1.59577 0.00001 0.00000 -0.00056 -0.00056 1.59521 A18 1.76506 0.00000 0.00000 -0.00115 -0.00115 1.76391 A19 2.07388 -0.00001 0.00000 0.00044 0.00044 2.07432 A20 2.08766 0.00001 0.00000 0.00042 0.00042 2.08808 A21 2.00110 0.00000 0.00000 0.00046 0.00046 2.00156 A22 2.12292 0.00020 0.00000 0.00022 0.00022 2.12314 A23 2.05087 -0.00012 0.00000 -0.00015 -0.00015 2.05071 A24 2.05060 -0.00010 0.00000 0.00001 0.00001 2.05062 A25 1.80489 -0.00006 0.00000 -0.00073 -0.00073 1.80415 A26 1.59648 -0.00009 0.00000 -0.00123 -0.00123 1.59525 A27 1.76232 0.00009 0.00000 -0.00004 -0.00004 1.76229 A28 2.07499 0.00000 0.00000 0.00014 0.00014 2.07513 A29 2.08745 0.00003 0.00000 0.00056 0.00056 2.08801 A30 2.00171 -0.00001 0.00000 0.00030 0.00030 2.00201 D1 -1.12865 0.00003 0.00000 -0.00155 -0.00155 -1.13020 D2 1.64216 -0.00003 0.00000 -0.00133 -0.00133 1.64083 D3 -3.06831 -0.00005 0.00000 -0.00126 -0.00126 -3.06956 D4 -0.29749 -0.00012 0.00000 -0.00104 -0.00104 -0.29853 D5 0.60458 -0.00011 0.00000 -0.00340 -0.00340 0.60118 D6 -2.90779 -0.00017 0.00000 -0.00318 -0.00318 -2.91097 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09779 -0.00003 0.00000 -0.00034 -0.00034 2.09745 D9 -2.16944 -0.00005 0.00000 -0.00031 -0.00031 -2.16975 D10 2.16944 0.00005 0.00000 0.00031 0.00031 2.16975 D11 -2.01596 0.00002 0.00000 -0.00002 -0.00002 -2.01598 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09779 0.00003 0.00000 0.00034 0.00034 -2.09745 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01596 -0.00002 0.00000 0.00002 0.00002 2.01598 D16 1.12904 -0.00001 0.00000 0.00150 0.00150 1.13053 D17 3.07274 -0.00002 0.00000 -0.00033 -0.00033 3.07241 D18 -0.60345 -0.00001 0.00000 0.00252 0.00252 -0.60093 D19 -1.64172 0.00005 0.00000 0.00124 0.00124 -1.64048 D20 0.30198 0.00004 0.00000 -0.00058 -0.00058 0.30140 D21 2.90898 0.00005 0.00000 0.00226 0.00226 2.91124 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09655 0.00001 0.00000 -0.00016 -0.00016 -2.09671 D24 2.17113 0.00001 0.00000 -0.00036 -0.00036 2.17077 D25 -2.17113 -0.00001 0.00000 0.00036 0.00036 -2.17077 D26 2.01550 0.00000 0.00000 0.00021 0.00021 2.01571 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09655 -0.00001 0.00000 0.00016 0.00016 2.09671 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01550 0.00000 0.00000 -0.00021 -0.00021 -2.01571 D31 -1.12904 0.00001 0.00000 -0.00150 -0.00150 -1.13053 D32 1.64172 -0.00005 0.00000 -0.00124 -0.00124 1.64048 D33 0.60345 0.00001 0.00000 -0.00252 -0.00252 0.60093 D34 -2.90898 -0.00005 0.00000 -0.00226 -0.00226 -2.91124 D35 -3.07274 0.00002 0.00000 0.00033 0.00033 -3.07241 D36 -0.30198 -0.00004 0.00000 0.00058 0.00058 -0.30140 D37 1.12865 -0.00003 0.00000 0.00155 0.00155 1.13020 D38 -0.60458 0.00011 0.00000 0.00340 0.00340 -0.60118 D39 3.06831 0.00005 0.00000 0.00126 0.00126 3.06956 D40 -1.64216 0.00003 0.00000 0.00133 0.00133 -1.64083 D41 2.90779 0.00017 0.00000 0.00318 0.00318 2.91097 D42 0.29749 0.00012 0.00000 0.00104 0.00104 0.29853 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003286 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-1.828642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053817 -3.656949 -1.088677 2 6 0 -2.042706 -2.534790 -1.894061 3 6 0 -2.093874 -1.260497 -1.362574 4 6 0 -0.260864 -1.104272 -0.271275 5 6 0 0.339411 -2.331765 -0.475847 6 6 0 -0.219158 -3.500584 0.003603 7 1 0 -1.945873 -4.629402 -1.531389 8 1 0 -1.650191 -2.642250 -2.890617 9 1 0 1.040289 -2.412944 -1.288816 10 1 0 -0.747201 -3.478066 0.938797 11 1 0 0.239093 -4.443181 -0.230550 12 1 0 -2.626880 -3.638268 -0.180287 13 1 0 -2.019043 -0.409975 -2.013999 14 1 0 -2.669487 -1.093437 -0.471060 15 1 0 -0.791527 -0.933381 0.646999 16 1 0 0.167215 -0.223643 -0.712391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381306 0.000000 3 C 2.412386 1.381636 0.000000 4 C 3.224746 2.802637 2.138988 0.000000 5 C 2.803429 2.779754 2.802637 1.381636 0.000000 6 C 2.140911 2.803429 3.224746 2.412386 1.381306 7 H 1.073923 2.127982 3.376377 4.105324 3.408200 8 H 2.107016 1.076448 2.107371 3.340143 3.144206 9 H 3.340823 3.144206 3.340143 2.107371 1.076448 10 H 2.418656 3.254718 3.468061 2.708449 2.120364 11 H 2.571377 3.408200 4.105324 3.376377 2.127982 12 H 1.074208 2.120364 2.708449 3.468061 3.254718 13 H 3.376429 2.128329 1.073938 2.571057 3.409032 14 H 2.707784 2.120208 1.074260 2.416919 3.253758 15 H 3.467531 3.253758 2.416919 1.074260 2.120208 16 H 4.106357 3.409032 2.571057 1.073938 2.128329 6 7 8 9 10 6 C 0.000000 7 H 2.571377 0.000000 8 H 3.340823 2.425634 0.000000 9 H 2.107016 3.726754 3.139591 0.000000 10 H 1.074208 2.977282 4.022237 3.048256 0.000000 11 H 1.073923 2.549694 3.726754 2.425634 1.808755 12 H 2.418656 1.808755 3.048256 4.022237 2.193447 13 H 4.106357 4.247568 2.426430 3.727907 4.444072 14 H 3.467531 3.761777 3.048285 4.021475 3.371845 15 H 2.707784 4.442799 4.021475 3.048285 2.561744 16 H 3.376429 4.954454 3.727907 2.426430 3.762160 11 12 13 14 15 11 H 0.000000 12 H 2.977282 0.000000 13 H 4.954454 3.762160 0.000000 14 H 4.442799 2.561744 1.808551 0.000000 15 H 3.761777 3.371845 2.976854 2.191439 0.000000 16 H 4.247568 4.444072 2.551202 2.976854 1.808551 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178474 1.206149 1.070455 2 6 0 0.414167 0.000018 1.389877 3 6 0 -0.178474 -1.206236 1.069494 4 6 0 -0.178474 -1.206236 -1.069494 5 6 0 0.414167 0.000018 -1.389877 6 6 0 -0.178474 1.206149 -1.070455 7 1 0 0.340922 2.123626 1.274847 8 1 0 1.475473 0.000067 1.569795 9 1 0 1.475473 0.000067 -1.569795 10 1 0 -1.249735 1.281203 -1.096723 11 1 0 0.340922 2.123626 -1.274847 12 1 0 -1.249735 1.281203 1.096723 13 1 0 0.339868 -2.123942 1.275601 14 1 0 -1.249841 -1.280541 1.095720 15 1 0 -1.249841 -1.280541 -1.095720 16 1 0 0.339868 -2.123942 -1.275601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356288 3.7581894 2.3803364 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8308074875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000030 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801029 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008510 -0.000003047 -0.000313497 2 6 -0.000306896 -0.000174977 0.000097845 3 6 0.000233485 0.000135577 0.000039271 4 6 -0.000160753 0.000101976 -0.000195442 5 6 0.000080198 -0.000141986 0.000328305 6 6 0.000270522 0.000019284 -0.000157506 7 1 -0.000129843 -0.000019325 -0.000008832 8 1 0.000147674 0.000032227 0.000154283 9 1 -0.000208163 0.000001899 -0.000057567 10 1 -0.000075314 0.000033182 -0.000043230 11 1 0.000071004 -0.000002207 0.000110744 12 1 0.000068950 0.000045477 0.000042659 13 1 -0.000057551 -0.000002005 -0.000019164 14 1 -0.000017660 -0.000018472 -0.000024317 15 1 0.000031854 -0.000014252 0.000005161 16 1 0.000043985 0.000006648 0.000041286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328305 RMS 0.000126607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172947 RMS 0.000058900 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16350 0.00599 0.01424 0.01597 0.02060 Eigenvalues --- 0.02491 0.03360 0.04133 0.05313 0.05630 Eigenvalues --- 0.06293 0.06464 0.06600 0.06648 0.07234 Eigenvalues --- 0.07629 0.07876 0.08165 0.08287 0.08702 Eigenvalues --- 0.09584 0.09960 0.12815 0.14988 0.14994 Eigenvalues --- 0.15917 0.19258 0.24119 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36098 Eigenvalues --- 0.36230 0.36369 0.37070 0.39343 0.39825 Eigenvalues --- 0.41577 0.502741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.60385 -0.56230 -0.17875 -0.17875 0.17474 R1 A25 A1 D5 D38 1 0.17474 0.10368 0.10368 0.09977 -0.09977 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17474 -0.00031 -0.16350 2 R2 -0.57976 -0.56230 0.00000 0.00599 3 R3 0.00417 -0.00079 0.00000 0.01424 4 R4 0.00346 0.00010 0.00008 0.01597 5 R5 -0.06463 -0.17875 0.00000 0.02060 6 R6 0.00000 0.02068 0.00004 0.02491 7 R7 0.57917 0.60385 -0.00015 0.03360 8 R8 -0.00418 -0.00411 0.00000 0.04133 9 R9 -0.00347 -0.00378 0.00000 0.05313 10 R10 -0.06463 -0.17875 -0.00009 0.05630 11 R11 -0.00347 -0.00378 0.00000 0.06293 12 R12 -0.00418 -0.00411 0.00000 0.06464 13 R13 0.06456 0.17474 -0.00003 0.06600 14 R14 0.00000 0.02068 0.00000 0.06648 15 R15 0.00346 0.00010 0.00001 0.07234 16 R16 0.00417 -0.00079 -0.00002 0.07629 17 A1 0.10842 0.10368 0.00000 0.07876 18 A2 -0.04586 -0.05751 0.00000 0.08165 19 A3 -0.02040 -0.01130 0.00000 0.08287 20 A4 0.04609 -0.03804 0.00000 0.08702 21 A5 0.00869 0.08807 0.00000 0.09584 22 A6 -0.01821 -0.00797 -0.00004 0.09960 23 A7 -0.00005 -0.04300 0.00016 0.12815 24 A8 -0.00994 0.01458 0.00000 0.14988 25 A9 0.00992 0.02075 -0.00001 0.14994 26 A10 -0.10797 -0.09368 0.00000 0.15917 27 A11 0.04608 0.04161 0.00000 0.19258 28 A12 0.02052 0.01103 0.00032 0.24119 29 A13 -0.04613 -0.00534 -0.00001 0.36025 30 A14 -0.00918 -0.02054 0.00000 0.36030 31 A15 0.01831 0.00900 0.00000 0.36030 32 A16 -0.10797 -0.09368 0.00000 0.36055 33 A17 -0.00918 -0.02054 0.00000 0.36058 34 A18 -0.04613 -0.00534 0.00000 0.36058 35 A19 0.02052 0.01103 0.00001 0.36098 36 A20 0.04608 0.04161 -0.00001 0.36230 37 A21 0.01831 0.00900 0.00000 0.36369 38 A22 -0.00005 -0.04300 -0.00017 0.37070 39 A23 0.00992 0.02075 0.00000 0.39343 40 A24 -0.00994 0.01458 0.00009 0.39825 41 A25 0.10842 0.10368 0.00000 0.41577 42 A26 0.00869 0.08807 -0.00004 0.50274 43 A27 0.04609 -0.03804 0.000001000.00000 44 A28 -0.02040 -0.01130 0.000001000.00000 45 A29 -0.04586 -0.05751 0.000001000.00000 46 A30 -0.01821 -0.00797 0.000001000.00000 47 D1 -0.05420 -0.06317 0.000001000.00000 48 D2 -0.05242 -0.08151 0.000001000.00000 49 D3 -0.16587 -0.06128 0.000001000.00000 50 D4 -0.16408 -0.07963 0.000001000.00000 51 D5 0.01419 0.09977 0.000001000.00000 52 D6 0.01597 0.08143 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00068 0.03097 0.000001000.00000 55 D9 -0.01187 0.03819 0.000001000.00000 56 D10 0.01187 -0.03819 0.000001000.00000 57 D11 0.01119 -0.00722 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00068 -0.03097 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01119 0.00722 0.000001000.00000 62 D16 -0.05509 -0.03649 0.000001000.00000 63 D17 -0.16649 -0.08917 0.000001000.00000 64 D18 0.01346 0.04018 0.000001000.00000 65 D19 -0.05286 -0.01690 0.000001000.00000 66 D20 -0.16426 -0.06958 0.000001000.00000 67 D21 0.01569 0.05977 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00072 0.01007 0.000001000.00000 70 D24 -0.01186 0.00616 0.000001000.00000 71 D25 0.01186 -0.00616 0.000001000.00000 72 D26 0.01114 0.00391 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00072 -0.01007 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01114 -0.00391 0.000001000.00000 77 D31 0.05509 0.03649 0.000001000.00000 78 D32 0.05286 0.01690 0.000001000.00000 79 D33 -0.01346 -0.04018 0.000001000.00000 80 D34 -0.01569 -0.05977 0.000001000.00000 81 D35 0.16649 0.08917 0.000001000.00000 82 D36 0.16426 0.06958 0.000001000.00000 83 D37 0.05420 0.06317 0.000001000.00000 84 D38 -0.01419 -0.09977 0.000001000.00000 85 D39 0.16587 0.06128 0.000001000.00000 86 D40 0.05242 0.08151 0.000001000.00000 87 D41 -0.01597 -0.08143 0.000001000.00000 88 D42 0.16408 0.07963 0.000001000.00000 RFO step: Lambda0=5.771285256D-07 Lambda=-1.98922484D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058908 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 3.00D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 -0.00014 0.00000 0.00005 0.00005 2.61034 R2 4.04573 0.00017 0.00000 -0.00030 -0.00030 4.04543 R3 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 R4 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R5 2.61091 0.00007 0.00000 -0.00031 -0.00031 2.61061 R6 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R7 4.04210 -0.00011 0.00000 0.00191 0.00191 4.04401 R8 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02943 R9 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R10 2.61091 0.00007 0.00000 -0.00031 -0.00031 2.61061 R11 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R12 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02943 R13 2.61029 -0.00014 0.00000 0.00005 0.00005 2.61034 R14 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R15 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R16 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 A1 1.80415 -0.00005 0.00000 -0.00007 -0.00007 1.80408 A2 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A3 2.07513 -0.00001 0.00000 -0.00039 -0.00039 2.07474 A4 1.76229 0.00009 0.00000 0.00079 0.00079 1.76308 A5 1.59525 -0.00004 0.00000 -0.00034 -0.00034 1.59491 A6 2.00201 0.00000 0.00000 -0.00007 -0.00007 2.00194 A7 2.12314 0.00017 0.00000 0.00038 0.00038 2.12352 A8 2.05062 -0.00009 0.00000 -0.00029 -0.00029 2.05033 A9 2.05071 -0.00010 0.00000 -0.00041 -0.00041 2.05030 A10 1.80481 -0.00001 0.00000 -0.00047 -0.00047 1.80434 A11 2.08808 -0.00001 0.00000 0.00016 0.00016 2.08824 A12 2.07432 -0.00002 0.00000 0.00018 0.00018 2.07450 A13 1.76391 0.00004 0.00000 -0.00049 -0.00049 1.76343 A14 1.59521 0.00002 0.00000 -0.00016 -0.00016 1.59505 A15 2.00156 0.00000 0.00000 0.00024 0.00024 2.00180 A16 1.80481 -0.00001 0.00000 -0.00047 -0.00047 1.80434 A17 1.59521 0.00002 0.00000 -0.00016 -0.00016 1.59505 A18 1.76391 0.00004 0.00000 -0.00049 -0.00049 1.76343 A19 2.07432 -0.00002 0.00000 0.00018 0.00018 2.07450 A20 2.08808 -0.00001 0.00000 0.00016 0.00016 2.08824 A21 2.00156 0.00000 0.00000 0.00024 0.00024 2.00180 A22 2.12314 0.00017 0.00000 0.00038 0.00038 2.12352 A23 2.05071 -0.00010 0.00000 -0.00041 -0.00041 2.05030 A24 2.05062 -0.00009 0.00000 -0.00029 -0.00029 2.05033 A25 1.80415 -0.00005 0.00000 -0.00007 -0.00007 1.80408 A26 1.59525 -0.00004 0.00000 -0.00034 -0.00034 1.59491 A27 1.76229 0.00009 0.00000 0.00079 0.00079 1.76308 A28 2.07513 -0.00001 0.00000 -0.00039 -0.00039 2.07474 A29 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A30 2.00201 0.00000 0.00000 -0.00007 -0.00007 2.00194 D1 -1.13020 0.00005 0.00000 -0.00046 -0.00046 -1.13067 D2 1.64083 -0.00002 0.00000 -0.00153 -0.00153 1.63930 D3 -3.06956 -0.00004 0.00000 -0.00151 -0.00151 -3.07107 D4 -0.29853 -0.00010 0.00000 -0.00257 -0.00257 -0.30110 D5 0.60118 -0.00003 0.00000 -0.00104 -0.00104 0.60015 D6 -2.91097 -0.00009 0.00000 -0.00210 -0.00210 -2.91307 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09745 -0.00003 0.00000 -0.00051 -0.00051 2.09694 D9 -2.16975 -0.00004 0.00000 -0.00056 -0.00056 -2.17032 D10 2.16975 0.00004 0.00000 0.00056 0.00056 2.17032 D11 -2.01598 0.00000 0.00000 0.00005 0.00005 -2.01593 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09745 0.00003 0.00000 0.00051 0.00051 -2.09694 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01598 0.00000 0.00000 -0.00005 -0.00005 2.01593 D16 1.13053 -0.00003 0.00000 0.00026 0.00026 1.13079 D17 3.07241 0.00001 0.00000 -0.00060 -0.00060 3.07181 D18 -0.60093 -0.00004 0.00000 0.00068 0.00068 -0.60025 D19 -1.64048 0.00003 0.00000 0.00130 0.00130 -1.63918 D20 0.30140 0.00007 0.00000 0.00043 0.00043 0.30183 D21 2.91124 0.00002 0.00000 0.00172 0.00172 2.91296 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09671 0.00001 0.00000 -0.00006 -0.00006 -2.09677 D24 2.17077 0.00000 0.00000 -0.00022 -0.00022 2.17055 D25 -2.17077 0.00000 0.00000 0.00022 0.00022 -2.17055 D26 2.01571 0.00001 0.00000 0.00016 0.00016 2.01586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09671 -0.00001 0.00000 0.00006 0.00006 2.09677 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01571 -0.00001 0.00000 -0.00016 -0.00016 -2.01586 D31 -1.13053 0.00003 0.00000 -0.00026 -0.00026 -1.13079 D32 1.64048 -0.00003 0.00000 -0.00130 -0.00130 1.63918 D33 0.60093 0.00004 0.00000 -0.00068 -0.00068 0.60025 D34 -2.91124 -0.00002 0.00000 -0.00172 -0.00172 -2.91296 D35 -3.07241 -0.00001 0.00000 0.00060 0.00060 -3.07181 D36 -0.30140 -0.00007 0.00000 -0.00043 -0.00043 -0.30183 D37 1.13020 -0.00005 0.00000 0.00046 0.00046 1.13067 D38 -0.60118 0.00003 0.00000 0.00104 0.00104 -0.60015 D39 3.06956 0.00004 0.00000 0.00151 0.00151 3.07107 D40 -1.64083 0.00002 0.00000 0.00153 0.00153 -1.63930 D41 2.91097 0.00009 0.00000 0.00210 0.00210 2.91307 D42 0.29853 0.00010 0.00000 0.00257 0.00257 0.30110 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002842 0.001800 NO RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-7.060359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053660 -3.657111 -1.088761 2 6 0 -2.042596 -2.534756 -1.893919 3 6 0 -2.094369 -1.260539 -1.362729 4 6 0 -0.260492 -1.104240 -0.270914 5 6 0 0.339230 -2.331756 -0.475878 6 6 0 -0.219139 -3.500758 0.003437 7 1 0 -1.946635 -4.629632 -1.531550 8 1 0 -1.648686 -2.641934 -2.889890 9 1 0 1.038909 -2.412874 -1.289807 10 1 0 -0.747515 -3.477944 0.938440 11 1 0 0.239619 -4.443300 -0.229945 12 1 0 -2.626436 -3.638082 -0.180191 13 1 0 -2.018991 -0.410007 -2.014065 14 1 0 -2.669815 -1.093450 -0.471152 15 1 0 -0.791292 -0.933346 0.647243 16 1 0 0.167253 -0.223676 -0.712466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412524 1.381474 0.000000 4 C 3.225132 2.802929 2.139998 0.000000 5 C 2.803233 2.779414 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225132 2.412524 1.381334 7 H 1.073924 2.128151 3.376553 4.106174 3.408791 8 H 2.106812 1.076388 2.106919 3.339255 3.142527 9 H 3.339540 3.142527 3.339255 2.106919 1.076388 10 H 2.418193 3.254089 3.467892 2.708172 2.120155 11 H 2.571922 3.408791 4.106174 3.376553 2.128151 12 H 1.074213 2.120155 2.708172 3.467892 3.254089 13 H 3.376548 2.128274 1.073930 2.571548 3.408863 14 H 2.708033 2.120148 1.074228 2.417654 3.253886 15 H 3.467878 3.253886 2.417654 1.074228 2.120148 16 H 4.106401 3.408863 2.571548 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571922 0.000000 8 H 3.339540 2.425862 0.000000 9 H 2.106812 3.726383 3.136225 0.000000 10 H 1.074213 2.977436 4.020838 3.048077 0.000000 11 H 1.073924 2.551196 3.726383 2.425862 1.808721 12 H 2.418193 1.808721 3.048077 4.020838 2.192561 13 H 4.106401 4.247739 2.426045 3.726497 4.443667 14 H 3.467878 3.761916 3.048081 4.020660 3.371646 15 H 2.708033 4.443476 4.020660 3.048081 2.561579 16 H 3.376548 4.954983 3.726497 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.954983 3.761987 0.000000 14 H 4.443476 2.561579 1.808659 0.000000 15 H 3.761916 3.371646 2.977195 2.192097 0.000000 16 H 4.247739 4.443667 2.551185 2.977195 1.808659 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178446 1.206249 1.070375 2 6 0 0.414104 0.000017 1.389707 3 6 0 -0.178446 -1.206275 1.069999 4 6 0 -0.178446 -1.206275 -1.069999 5 6 0 0.414104 0.000017 -1.389707 6 6 0 -0.178446 1.206249 -1.070375 7 1 0 0.340439 2.123829 1.275598 8 1 0 1.475605 0.000003 1.568112 9 1 0 1.475605 0.000003 -1.568112 10 1 0 -1.249752 1.280854 -1.096281 11 1 0 0.340439 2.123829 -1.275598 12 1 0 -1.249752 1.280854 1.096281 13 1 0 0.340210 -2.123910 1.275592 14 1 0 -1.249774 -1.280725 1.096049 15 1 0 -1.249774 -1.280725 -1.096049 16 1 0 0.340210 -2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353332 3.7581395 2.3802039 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305453858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000033 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802002 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062390 -0.000016761 -0.000107631 2 6 -0.000209624 -0.000061200 0.000019870 3 6 0.000175627 0.000070836 0.000018692 4 6 -0.000107534 0.000046703 -0.000149890 5 6 0.000088545 -0.000035787 0.000197387 6 6 0.000066969 -0.000016371 -0.000104905 7 1 -0.000069397 -0.000004004 -0.000010706 8 1 0.000078027 0.000008653 0.000064543 9 1 -0.000094095 -0.000006017 -0.000037931 10 1 -0.000016517 0.000008309 0.000000202 11 1 0.000042392 0.000005523 0.000055848 12 1 0.000006525 0.000010273 0.000013920 13 1 -0.000061272 -0.000007525 -0.000015850 14 1 -0.000022336 -0.000003686 -0.000006688 15 1 0.000016779 -0.000000352 0.000016599 16 1 0.000043522 0.000001406 0.000046540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209624 RMS 0.000070796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085073 RMS 0.000028627 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15789 0.00599 0.01425 0.01606 0.02061 Eigenvalues --- 0.02120 0.03022 0.04131 0.05312 0.05649 Eigenvalues --- 0.06294 0.06464 0.06575 0.06646 0.07287 Eigenvalues --- 0.07637 0.07875 0.08172 0.08286 0.08702 Eigenvalues --- 0.09590 0.09989 0.12607 0.14984 0.14992 Eigenvalues --- 0.15913 0.19259 0.23677 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36100 Eigenvalues --- 0.36236 0.36369 0.37005 0.39343 0.39799 Eigenvalues --- 0.41578 0.508171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.60961 -0.55179 -0.17950 -0.17950 0.17429 R1 D38 D5 D41 D6 1 0.17429 -0.11430 0.11430 -0.11053 0.11053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.17429 -0.00013 -0.15789 2 R2 -0.57956 -0.55179 0.00000 0.00599 3 R3 0.00417 -0.00069 0.00000 0.01425 4 R4 0.00347 0.00046 0.00006 0.01606 5 R5 -0.06461 -0.17950 0.00000 0.02061 6 R6 0.00000 0.02015 -0.00006 0.02120 7 R7 0.57937 0.60961 -0.00004 0.03022 8 R8 -0.00417 -0.00415 0.00000 0.04131 9 R9 -0.00347 -0.00351 0.00000 0.05312 10 R10 -0.06461 -0.17950 -0.00004 0.05649 11 R11 -0.00347 -0.00351 0.00000 0.06294 12 R12 -0.00417 -0.00415 0.00000 0.06464 13 R13 0.06458 0.17429 -0.00001 0.06575 14 R14 0.00000 0.02015 0.00000 0.06646 15 R15 0.00347 0.00046 -0.00002 0.07287 16 R16 0.00417 -0.00069 -0.00001 0.07637 17 A1 0.10827 0.10421 0.00000 0.07875 18 A2 -0.04593 -0.06397 0.00000 0.08172 19 A3 -0.02039 -0.00375 0.00000 0.08286 20 A4 0.04609 -0.04992 0.00000 0.08702 21 A5 0.00886 0.09340 -0.00002 0.09590 22 A6 -0.01822 -0.00544 -0.00002 0.09989 23 A7 -0.00001 -0.03729 0.00013 0.12607 24 A8 -0.00992 0.01228 0.00000 0.14984 25 A9 0.00991 0.02206 0.00000 0.14992 26 A10 -0.10813 -0.09222 0.00000 0.15913 27 A11 0.04599 0.04174 0.00000 0.19259 28 A12 0.02044 0.00946 0.00015 0.23677 29 A13 -0.04611 0.00875 0.00000 0.36025 30 A14 -0.00901 -0.03223 0.00000 0.36030 31 A15 0.01826 0.00795 0.00000 0.36030 32 A16 -0.10813 -0.09222 0.00000 0.36055 33 A17 -0.00901 -0.03223 0.00000 0.36058 34 A18 -0.04611 0.00875 0.00000 0.36058 35 A19 0.02044 0.00946 0.00000 0.36100 36 A20 0.04599 0.04174 0.00001 0.36236 37 A21 0.01826 0.00795 0.00000 0.36369 38 A22 -0.00001 -0.03729 -0.00006 0.37005 39 A23 0.00991 0.02206 0.00000 0.39343 40 A24 -0.00992 0.01228 0.00003 0.39799 41 A25 0.10827 0.10421 0.00000 0.41578 42 A26 0.00886 0.09340 0.00002 0.50817 43 A27 0.04609 -0.04992 0.000001000.00000 44 A28 -0.02039 -0.00375 0.000001000.00000 45 A29 -0.04593 -0.06397 0.000001000.00000 46 A30 -0.01822 -0.00544 0.000001000.00000 47 D1 -0.05448 -0.05768 0.000001000.00000 48 D2 -0.05255 -0.06145 0.000001000.00000 49 D3 -0.16609 -0.03833 0.000001000.00000 50 D4 -0.16415 -0.04210 0.000001000.00000 51 D5 0.01395 0.11430 0.000001000.00000 52 D6 0.01588 0.11053 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00071 0.04035 0.000001000.00000 55 D9 -0.01188 0.05003 0.000001000.00000 56 D10 0.01188 -0.05003 0.000001000.00000 57 D11 0.01117 -0.00967 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00071 -0.04035 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01117 0.00967 0.000001000.00000 62 D16 -0.05478 -0.04150 0.000001000.00000 63 D17 -0.16630 -0.07555 0.000001000.00000 64 D18 0.01371 0.04872 0.000001000.00000 65 D19 -0.05269 -0.03575 0.000001000.00000 66 D20 -0.16421 -0.06980 0.000001000.00000 67 D21 0.01579 0.05447 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00071 0.01479 0.000001000.00000 70 D24 -0.01186 0.01292 0.000001000.00000 71 D25 0.01186 -0.01292 0.000001000.00000 72 D26 0.01115 0.00187 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00071 -0.01479 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01115 -0.00187 0.000001000.00000 77 D31 0.05478 0.04150 0.000001000.00000 78 D32 0.05269 0.03575 0.000001000.00000 79 D33 -0.01371 -0.04872 0.000001000.00000 80 D34 -0.01579 -0.05447 0.000001000.00000 81 D35 0.16630 0.07555 0.000001000.00000 82 D36 0.16421 0.06980 0.000001000.00000 83 D37 0.05448 0.05768 0.000001000.00000 84 D38 -0.01395 -0.11430 0.000001000.00000 85 D39 0.16609 0.03833 0.000001000.00000 86 D40 0.05255 0.06145 0.000001000.00000 87 D41 -0.01588 -0.11053 0.000001000.00000 88 D42 0.16415 0.04210 0.000001000.00000 RFO step: Lambda0=9.983850781D-08 Lambda=-7.57291102D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037423 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00003 0.00000 0.00017 0.00017 2.61051 R2 4.04543 0.00008 0.00000 -0.00085 -0.00085 4.04458 R3 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.02997 0.00001 0.00000 0.00006 0.00006 2.03002 R5 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R6 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R7 4.04401 -0.00003 0.00000 0.00040 0.00040 4.04441 R8 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R10 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R12 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R13 2.61034 -0.00003 0.00000 0.00017 0.00017 2.61051 R14 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R15 2.02997 0.00001 0.00000 0.00006 0.00006 2.03002 R16 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80408 -0.00002 0.00000 0.00017 0.00017 1.80425 A2 2.08825 0.00000 0.00000 0.00003 0.00003 2.08828 A3 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A4 1.76308 0.00005 0.00000 0.00078 0.00078 1.76385 A5 1.59491 -0.00001 0.00000 0.00008 0.00008 1.59499 A6 2.00194 0.00000 0.00000 -0.00023 -0.00023 2.00172 A7 2.12352 0.00009 0.00000 0.00020 0.00020 2.12372 A8 2.05033 -0.00005 0.00000 -0.00030 -0.00030 2.05003 A9 2.05030 -0.00005 0.00000 -0.00031 -0.00031 2.04999 A10 1.80434 0.00000 0.00000 -0.00006 -0.00006 1.80428 A11 2.08824 -0.00001 0.00000 -0.00007 -0.00007 2.08817 A12 2.07450 -0.00001 0.00000 0.00009 0.00009 2.07459 A13 1.76343 0.00004 0.00000 0.00006 0.00006 1.76348 A14 1.59505 0.00001 0.00000 -0.00001 -0.00001 1.59504 A15 2.00180 0.00000 0.00000 -0.00001 -0.00001 2.00179 A16 1.80434 0.00000 0.00000 -0.00006 -0.00006 1.80428 A17 1.59505 0.00001 0.00000 -0.00001 -0.00001 1.59504 A18 1.76343 0.00004 0.00000 0.00006 0.00006 1.76348 A19 2.07450 -0.00001 0.00000 0.00009 0.00009 2.07459 A20 2.08824 -0.00001 0.00000 -0.00007 -0.00007 2.08817 A21 2.00180 0.00000 0.00000 -0.00001 -0.00001 2.00179 A22 2.12352 0.00009 0.00000 0.00020 0.00020 2.12372 A23 2.05030 -0.00005 0.00000 -0.00031 -0.00031 2.04999 A24 2.05033 -0.00005 0.00000 -0.00030 -0.00030 2.05003 A25 1.80408 -0.00002 0.00000 0.00017 0.00017 1.80425 A26 1.59491 -0.00001 0.00000 0.00008 0.00008 1.59499 A27 1.76308 0.00005 0.00000 0.00078 0.00078 1.76385 A28 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A29 2.08825 0.00000 0.00000 0.00003 0.00003 2.08828 A30 2.00194 0.00000 0.00000 -0.00023 -0.00023 2.00172 D1 -1.13067 0.00003 0.00000 0.00016 0.00016 -1.13050 D2 1.63930 0.00000 0.00000 -0.00117 -0.00117 1.63813 D3 -3.07107 -0.00002 0.00000 -0.00094 -0.00094 -3.07201 D4 -0.30110 -0.00006 0.00000 -0.00227 -0.00227 -0.30338 D5 0.60015 0.00001 0.00000 0.00024 0.00024 0.60039 D6 -2.91307 -0.00003 0.00000 -0.00110 -0.00110 -2.91417 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09694 -0.00001 0.00000 -0.00031 -0.00031 2.09663 D9 -2.17032 -0.00001 0.00000 -0.00043 -0.00043 -2.17075 D10 2.17032 0.00001 0.00000 0.00043 0.00043 2.17075 D11 -2.01593 0.00000 0.00000 0.00012 0.00012 -2.01581 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09694 0.00001 0.00000 0.00031 0.00031 -2.09663 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01593 0.00000 0.00000 -0.00012 -0.00012 2.01581 D16 1.13079 -0.00003 0.00000 -0.00028 -0.00028 1.13052 D17 3.07181 0.00002 0.00000 -0.00028 -0.00028 3.07153 D18 -0.60025 -0.00003 0.00000 -0.00026 -0.00026 -0.60051 D19 -1.63918 0.00001 0.00000 0.00106 0.00106 -1.63812 D20 0.30183 0.00006 0.00000 0.00105 0.00105 0.30289 D21 2.91296 0.00000 0.00000 0.00108 0.00108 2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09677 0.00001 0.00000 -0.00008 -0.00008 -2.09685 D24 2.17055 0.00000 0.00000 -0.00007 -0.00007 2.17048 D25 -2.17055 0.00000 0.00000 0.00007 0.00007 -2.17048 D26 2.01586 0.00000 0.00000 0.00000 0.00000 2.01586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09677 -0.00001 0.00000 0.00008 0.00008 2.09685 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01586 0.00000 0.00000 0.00000 0.00000 -2.01586 D31 -1.13079 0.00003 0.00000 0.00028 0.00028 -1.13052 D32 1.63918 -0.00001 0.00000 -0.00106 -0.00106 1.63812 D33 0.60025 0.00003 0.00000 0.00026 0.00026 0.60051 D34 -2.91296 0.00000 0.00000 -0.00108 -0.00108 -2.91404 D35 -3.07181 -0.00002 0.00000 0.00028 0.00028 -3.07153 D36 -0.30183 -0.00006 0.00000 -0.00105 -0.00105 -0.30289 D37 1.13067 -0.00003 0.00000 -0.00016 -0.00016 1.13050 D38 -0.60015 -0.00001 0.00000 -0.00024 -0.00024 -0.60039 D39 3.07107 0.00002 0.00000 0.00094 0.00094 3.07201 D40 -1.63930 0.00000 0.00000 0.00117 0.00117 -1.63813 D41 2.91307 0.00003 0.00000 0.00110 0.00110 2.91417 D42 0.30110 0.00006 0.00000 0.00227 0.00227 0.30338 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001746 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-3.287321D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1408 3.2261 1.5528 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5528 3.2261 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3663 64.1121 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6479 121.8675 112.7375 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8737 121.8227 112.8417 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0168 98.0785 111.1992 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3819 108.8385 112.3225 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7028 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6687 124.8058 124.8058 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4752 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4736 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.381 100.0 64.1121 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6471 112.7375 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8602 112.8417 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0368 111.1992 98.0785 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3895 112.3225 108.8385 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6949 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.381 100.0 64.1121 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3895 112.3225 108.8385 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0368 111.1992 98.0785 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8602 112.8417 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6471 112.7375 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6949 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6687 124.8058 124.8058 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4736 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4752 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3663 64.1121 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3819 108.8385 112.3225 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0168 98.0785 111.1992 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.8737 121.8227 112.8417 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6479 121.8675 112.7375 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7028 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7824 -95.8716 -114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.9252 83.0466 64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -175.9594 -179.1081 127.1653 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.2518 -0.1899 -53.876 -DE/DX = -0.0001 ! ! D5 D(12,1,2,3) 34.3858 1.0921 4.854 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9066 -179.9897 -176.1874 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1458 116.9816 119.9012 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.35 -121.5904 -119.2978 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.35 121.5904 119.2978 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.5043 -121.4279 -120.801 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1458 -116.9816 -119.9012 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.5043 121.4279 120.801 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7897 114.6688 95.8716 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.0017 -127.1653 179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.3918 -4.854 -1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.9181 -64.2899 -83.0466 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.2938 53.876 0.1899 -DE/DX = 0.0001 ! ! D21 D(8,2,3,14) 166.9003 176.1874 179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.1363 -119.9012 -116.9816 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.3634 119.2978 121.5904 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.3634 -119.2978 -121.5904 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.5003 120.801 121.4279 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1363 119.9012 116.9816 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.5003 -120.801 -121.4279 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7897 -114.6688 -95.8716 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.9181 64.2899 83.0466 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.3918 4.854 1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9003 -176.1874 -179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.0017 127.1653 -179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.2938 -53.876 -0.1899 -DE/DX = -0.0001 ! ! D37 D(4,5,6,1) 64.7824 95.8716 114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.3858 -1.0921 -4.854 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 175.9594 179.1081 -127.1653 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.9252 -83.0466 -64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9066 179.9897 176.1874 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.2518 0.1899 53.876 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053660 -3.657111 -1.088761 2 6 0 -2.042596 -2.534756 -1.893919 3 6 0 -2.094369 -1.260539 -1.362729 4 6 0 -0.260492 -1.104240 -0.270914 5 6 0 0.339230 -2.331756 -0.475878 6 6 0 -0.219139 -3.500758 0.003437 7 1 0 -1.946635 -4.629632 -1.531550 8 1 0 -1.648686 -2.641934 -2.889890 9 1 0 1.038909 -2.412874 -1.289807 10 1 0 -0.747515 -3.477944 0.938440 11 1 0 0.239619 -4.443300 -0.229945 12 1 0 -2.626436 -3.638082 -0.180191 13 1 0 -2.018991 -0.410007 -2.014065 14 1 0 -2.669815 -1.093450 -0.471152 15 1 0 -0.791292 -0.933346 0.647243 16 1 0 0.167253 -0.223676 -0.712466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412524 1.381474 0.000000 4 C 3.225132 2.802929 2.139998 0.000000 5 C 2.803233 2.779414 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225132 2.412524 1.381334 7 H 1.073924 2.128151 3.376553 4.106174 3.408791 8 H 2.106812 1.076388 2.106919 3.339255 3.142527 9 H 3.339540 3.142527 3.339255 2.106919 1.076388 10 H 2.418193 3.254089 3.467892 2.708172 2.120155 11 H 2.571922 3.408791 4.106174 3.376553 2.128151 12 H 1.074213 2.120155 2.708172 3.467892 3.254089 13 H 3.376548 2.128274 1.073930 2.571548 3.408863 14 H 2.708033 2.120148 1.074228 2.417654 3.253886 15 H 3.467878 3.253886 2.417654 1.074228 2.120148 16 H 4.106401 3.408863 2.571548 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571922 0.000000 8 H 3.339540 2.425862 0.000000 9 H 2.106812 3.726383 3.136225 0.000000 10 H 1.074213 2.977436 4.020838 3.048077 0.000000 11 H 1.073924 2.551196 3.726383 2.425862 1.808721 12 H 2.418193 1.808721 3.048077 4.020838 2.192561 13 H 4.106401 4.247739 2.426045 3.726497 4.443667 14 H 3.467878 3.761916 3.048081 4.020660 3.371646 15 H 2.708033 4.443476 4.020660 3.048081 2.561579 16 H 3.376548 4.954983 3.726497 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.954983 3.761987 0.000000 14 H 4.443476 2.561579 1.808659 0.000000 15 H 3.761916 3.371646 2.977195 2.192097 0.000000 16 H 4.247739 4.443667 2.551185 2.977195 1.808659 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178446 1.206249 1.070375 2 6 0 0.414104 0.000017 1.389707 3 6 0 -0.178446 -1.206275 1.069999 4 6 0 -0.178446 -1.206275 -1.069999 5 6 0 0.414104 0.000017 -1.389707 6 6 0 -0.178446 1.206249 -1.070375 7 1 0 0.340439 2.123829 1.275598 8 1 0 1.475605 0.000003 1.568112 9 1 0 1.475605 0.000003 -1.568112 10 1 0 -1.249752 1.280854 -1.096281 11 1 0 0.340439 2.123829 -1.275598 12 1 0 -1.249752 1.280854 1.096281 13 1 0 0.340210 -2.123910 1.275592 14 1 0 -1.249774 -1.280725 1.096049 15 1 0 -1.249774 -1.280725 -1.096049 16 1 0 0.340210 -2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353332 3.7581395 2.3802039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52300 -0.50442 -0.48510 Alpha occ. eigenvalues -- -0.47672 -0.31332 -0.29215 Alpha virt. eigenvalues -- 0.14574 0.17058 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37646 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53558 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00484 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25688 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36843 1.37300 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46722 1.47407 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86642 1.97375 2.11121 2.63433 Alpha virt. eigenvalues -- 2.69600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342005 0.439432 -0.105890 -0.020032 -0.032947 0.080921 2 C 0.439432 5.282053 0.439038 -0.032993 -0.086027 -0.032947 3 C -0.105890 0.439038 5.342132 0.081406 -0.032993 -0.020032 4 C -0.020032 -0.032993 0.081406 5.342132 0.439038 -0.105890 5 C -0.032947 -0.086027 -0.032993 0.439038 5.282053 0.439432 6 C 0.080921 -0.032947 -0.020032 -0.105890 0.439432 5.342005 7 H 0.392458 -0.044242 0.003247 0.000121 0.000419 -0.009485 8 H -0.043395 0.407760 -0.043394 0.000471 -0.000298 0.000471 9 H 0.000471 -0.000298 0.000471 -0.043394 0.407760 -0.043395 10 H -0.016244 -0.000079 0.000331 0.000917 -0.054296 0.395243 11 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392458 12 H 0.395243 -0.054296 0.000917 0.000331 -0.000079 -0.016244 13 H 0.003247 -0.044220 0.392445 -0.009518 0.000419 0.000121 14 H 0.000920 -0.054301 0.395222 -0.016291 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016291 0.395222 -0.054301 0.000920 16 H 0.000121 0.000419 -0.009518 0.392445 -0.044220 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043395 0.000471 -0.016244 -0.009485 0.395243 2 C -0.044242 0.407760 -0.000298 -0.000079 0.000419 -0.054296 3 C 0.003247 -0.043394 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043394 0.000917 0.003247 0.000331 5 C 0.000419 -0.000298 0.407760 -0.054296 -0.044242 -0.000079 6 C -0.009485 0.000471 -0.043395 0.395243 0.392458 -0.016244 7 H 0.468326 -0.002363 -0.000007 0.000225 -0.000080 -0.023468 8 H -0.002363 0.469525 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469525 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477298 -0.023468 -0.001572 11 H -0.000080 -0.000007 -0.002363 -0.023468 0.468326 0.000225 12 H -0.023468 0.002368 -0.000006 -0.001572 0.000225 0.477298 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000920 0.000332 0.000121 2 C -0.044220 -0.054301 -0.000075 0.000419 3 C 0.392445 0.395222 -0.016291 -0.009518 4 C -0.009518 -0.016291 0.395222 0.392445 5 C 0.000419 -0.000075 -0.054301 -0.044220 6 C 0.000121 0.000332 0.000920 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468344 -0.023467 0.000227 -0.000080 14 H -0.023467 0.477354 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477354 -0.023467 16 H -0.000080 0.000227 -0.023467 0.468344 Mulliken charges: 1 1 C -0.427159 2 C -0.219642 3 C -0.427211 4 C -0.427211 5 C -0.219642 6 C -0.427159 7 H 0.214942 8 H 0.208832 9 H 0.208832 10 H 0.217642 11 H 0.214942 12 H 0.217642 13 H 0.214945 14 H 0.217652 15 H 0.217652 16 H 0.214945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010810 3 C 0.005385 4 C 0.005385 5 C -0.010810 6 C 0.005425 Electronic spatial extent (au): = 587.8033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1392 YY= -35.7163 ZZ= -44.8231 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7537 YY= 3.1766 ZZ= -5.9302 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4134 YYY= 0.0031 ZZZ= 0.0000 XYY= 1.4219 XXY= 0.0020 XXZ= 0.0000 XZZ= 2.2579 YZZ= -0.0038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1443 YYYY= -307.7259 ZZZZ= -435.2132 XXXY= -0.0036 XXXZ= 0.0000 YYYX= -0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2214 XXZZ= -75.9848 YYZZ= -116.5107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0029 N-N= 2.288305453858D+02 E-N=-9.960072180991D+02 KE= 2.312136699149D+02 Symmetry A' KE= 1.154366004375D+02 Symmetry A" KE= 1.157770694774D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|LT611|27-Nov-2013|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,-2.053659864,-3.6571113469,-1.088760665|C,-2.042595569,-2.534755597 1,-1.8939186826|C,-2.0943687123,-1.2605391942,-1.3627285478|C,-0.26049 16989,-1.104240311,-0.2709139341|C,0.3392302187,-2.3317557734,-0.47587 80053|C,-0.2191386209,-3.500757557,0.0034374965|H,-1.9466347304,-4.629 6315301,-1.5315497422|H,-1.6486863983,-2.6419338499,-2.8898902939|H,1. 0389092519,-2.4128736701,-1.2898068722|H,-0.7475152888,-3.4779436916,0 .9384403955|H,0.2396188902,-4.4433000604,-0.2299446537|H,-2.6264361415 ,-3.6380816008,-0.1801914594|H,-2.0189914043,-0.4100070572,-2.01406509 78|H,-2.6698147949,-1.093450461,-0.4711521754|H,-0.7912917672,-0.93334 64578,0.6472428309|H,0.1672525778,-0.223676409,-0.7124657477||Version= EM64W-G09RevD.01|State=1-A'|HF=-231.602802|RMSD=9.198e-009|RMSF=7.080e -005|Dipole=-0.0319919,0.0054769,0.0529515|Quadrupole=-2.6938971,2.323 036,0.3708611,-0.4092145,-2.8221589,-0.2763802|PG=CS [X(C6H10)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 13:00:09 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.053659864,-3.6571113469,-1.088760665 C,0,-2.042595569,-2.5347555971,-1.8939186826 C,0,-2.0943687123,-1.2605391942,-1.3627285478 C,0,-0.2604916989,-1.104240311,-0.2709139341 C,0,0.3392302187,-2.3317557734,-0.4758780053 C,0,-0.2191386209,-3.500757557,0.0034374965 H,0,-1.9466347304,-4.6296315301,-1.5315497422 H,0,-1.6486863983,-2.6419338499,-2.8898902939 H,0,1.0389092519,-2.4128736701,-1.2898068722 H,0,-0.7475152888,-3.4779436916,0.9384403955 H,0,0.2396188902,-4.4433000604,-0.2299446537 H,0,-2.6264361415,-3.6380816008,-0.1801914594 H,0,-2.0189914043,-0.4100070572,-2.0140650978 H,0,-2.6698147949,-1.093450461,-0.4711521754 H,0,-0.7912917672,-0.9333464578,0.6472428309 H,0,0.1672525778,-0.223676409,-0.7124657477 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3663 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6479 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8737 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0168 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3819 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7028 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6687 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4752 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4736 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.381 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6471 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8602 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0368 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3895 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6949 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.381 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3895 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0368 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8602 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6471 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6949 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6687 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4736 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4752 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3663 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0168 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8737 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6479 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7028 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7824 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.9252 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -175.9594 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.2518 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.3858 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9066 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1458 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.35 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.35 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.5043 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.1458 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.5043 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7897 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 176.0017 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.3918 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -93.9181 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 17.2938 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 166.9003 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -120.1363 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.3634 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.3634 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.5003 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 120.1363 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.5003 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7897 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.9181 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.3918 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -166.9003 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -176.0017 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -17.2938 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7824 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.3858 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 175.9594 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.9252 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 166.9066 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 17.2518 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053660 -3.657111 -1.088761 2 6 0 -2.042596 -2.534756 -1.893919 3 6 0 -2.094369 -1.260539 -1.362729 4 6 0 -0.260492 -1.104240 -0.270914 5 6 0 0.339230 -2.331756 -0.475878 6 6 0 -0.219139 -3.500758 0.003437 7 1 0 -1.946635 -4.629632 -1.531550 8 1 0 -1.648686 -2.641934 -2.889890 9 1 0 1.038909 -2.412874 -1.289807 10 1 0 -0.747515 -3.477944 0.938440 11 1 0 0.239619 -4.443300 -0.229945 12 1 0 -2.626436 -3.638082 -0.180191 13 1 0 -2.018991 -0.410007 -2.014065 14 1 0 -2.669815 -1.093450 -0.471152 15 1 0 -0.791292 -0.933346 0.647243 16 1 0 0.167253 -0.223676 -0.712466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412524 1.381474 0.000000 4 C 3.225132 2.802929 2.139998 0.000000 5 C 2.803233 2.779414 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225132 2.412524 1.381334 7 H 1.073924 2.128151 3.376553 4.106174 3.408791 8 H 2.106812 1.076388 2.106919 3.339255 3.142527 9 H 3.339540 3.142527 3.339255 2.106919 1.076388 10 H 2.418193 3.254089 3.467892 2.708172 2.120155 11 H 2.571922 3.408791 4.106174 3.376553 2.128151 12 H 1.074213 2.120155 2.708172 3.467892 3.254089 13 H 3.376548 2.128274 1.073930 2.571548 3.408863 14 H 2.708033 2.120148 1.074228 2.417654 3.253886 15 H 3.467878 3.253886 2.417654 1.074228 2.120148 16 H 4.106401 3.408863 2.571548 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571922 0.000000 8 H 3.339540 2.425862 0.000000 9 H 2.106812 3.726383 3.136225 0.000000 10 H 1.074213 2.977436 4.020838 3.048077 0.000000 11 H 1.073924 2.551196 3.726383 2.425862 1.808721 12 H 2.418193 1.808721 3.048077 4.020838 2.192561 13 H 4.106401 4.247739 2.426045 3.726497 4.443667 14 H 3.467878 3.761916 3.048081 4.020660 3.371646 15 H 2.708033 4.443476 4.020660 3.048081 2.561579 16 H 3.376548 4.954983 3.726497 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.954983 3.761987 0.000000 14 H 4.443476 2.561579 1.808659 0.000000 15 H 3.761916 3.371646 2.977195 2.192097 0.000000 16 H 4.247739 4.443667 2.551185 2.977195 1.808659 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178446 1.206249 1.070375 2 6 0 0.414104 0.000017 1.389707 3 6 0 -0.178446 -1.206275 1.069999 4 6 0 -0.178446 -1.206275 -1.069999 5 6 0 0.414104 0.000017 -1.389707 6 6 0 -0.178446 1.206249 -1.070375 7 1 0 0.340439 2.123829 1.275598 8 1 0 1.475605 0.000003 1.568112 9 1 0 1.475605 0.000003 -1.568112 10 1 0 -1.249752 1.280854 -1.096281 11 1 0 0.340439 2.123829 -1.275598 12 1 0 -1.249752 1.280854 1.096281 13 1 0 0.340210 -2.123910 1.275592 14 1 0 -1.249774 -1.280725 1.096049 15 1 0 -1.249774 -1.280725 -1.096049 16 1 0 0.340210 -2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353332 3.7581395 2.3802039 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305453858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802002 A.U. after 1 cycles NFock= 1 Conv=0.73D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.28D-03 6.15D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.31D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.88D-12 5.50D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.15D-13 1.81D-07. InvSVY: IOpt=1 It= 1 EMax= 5.39D-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= 1.64D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.36D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.87D-03 2.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.27D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.20D-07 1.00D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.13D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.86D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.18D-13 8.08D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52300 -0.50442 -0.48510 Alpha occ. eigenvalues -- -0.47672 -0.31332 -0.29215 Alpha virt. eigenvalues -- 0.14574 0.17058 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37646 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53558 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00484 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25688 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36843 1.37300 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46722 1.47407 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86642 1.97375 2.11121 2.63433 Alpha virt. eigenvalues -- 2.69600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342005 0.439432 -0.105890 -0.020032 -0.032947 0.080921 2 C 0.439432 5.282053 0.439038 -0.032993 -0.086027 -0.032947 3 C -0.105890 0.439038 5.342132 0.081406 -0.032993 -0.020032 4 C -0.020032 -0.032993 0.081406 5.342132 0.439038 -0.105890 5 C -0.032947 -0.086027 -0.032993 0.439038 5.282053 0.439432 6 C 0.080921 -0.032947 -0.020032 -0.105890 0.439432 5.342005 7 H 0.392458 -0.044242 0.003247 0.000121 0.000419 -0.009485 8 H -0.043395 0.407760 -0.043394 0.000471 -0.000298 0.000471 9 H 0.000471 -0.000298 0.000471 -0.043394 0.407760 -0.043395 10 H -0.016244 -0.000079 0.000331 0.000917 -0.054296 0.395243 11 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392458 12 H 0.395243 -0.054296 0.000917 0.000331 -0.000079 -0.016244 13 H 0.003247 -0.044220 0.392445 -0.009518 0.000419 0.000121 14 H 0.000920 -0.054301 0.395222 -0.016291 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016291 0.395222 -0.054301 0.000920 16 H 0.000121 0.000419 -0.009518 0.392445 -0.044220 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043395 0.000471 -0.016244 -0.009485 0.395243 2 C -0.044242 0.407760 -0.000298 -0.000079 0.000419 -0.054296 3 C 0.003247 -0.043394 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043394 0.000917 0.003247 0.000331 5 C 0.000419 -0.000298 0.407760 -0.054296 -0.044242 -0.000079 6 C -0.009485 0.000471 -0.043395 0.395243 0.392458 -0.016244 7 H 0.468326 -0.002363 -0.000007 0.000225 -0.000080 -0.023468 8 H -0.002363 0.469525 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469525 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477298 -0.023468 -0.001572 11 H -0.000080 -0.000007 -0.002363 -0.023468 0.468326 0.000225 12 H -0.023468 0.002368 -0.000006 -0.001572 0.000225 0.477298 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000920 0.000332 0.000121 2 C -0.044220 -0.054301 -0.000075 0.000419 3 C 0.392445 0.395222 -0.016291 -0.009518 4 C -0.009518 -0.016291 0.395222 0.392445 5 C 0.000419 -0.000075 -0.054301 -0.044220 6 C 0.000121 0.000332 0.000920 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468344 -0.023467 0.000227 -0.000080 14 H -0.023467 0.477354 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477354 -0.023467 16 H -0.000080 0.000227 -0.023467 0.468344 Mulliken charges: 1 1 C -0.427159 2 C -0.219642 3 C -0.427211 4 C -0.427211 5 C -0.219642 6 C -0.427159 7 H 0.214942 8 H 0.208832 9 H 0.208832 10 H 0.217642 11 H 0.214942 12 H 0.217642 13 H 0.214945 14 H 0.217652 15 H 0.217652 16 H 0.214945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010810 3 C 0.005385 4 C 0.005385 5 C -0.010810 6 C 0.005425 APT charges: 1 1 C 0.064054 2 C -0.168512 3 C 0.064243 4 C 0.064243 5 C -0.168512 6 C 0.064054 7 H 0.004960 8 H 0.022929 9 H 0.022929 10 H 0.003786 11 H 0.004960 12 H 0.003786 13 H 0.004842 14 H 0.003698 15 H 0.003698 16 H 0.004842 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072800 2 C -0.145583 3 C 0.072783 4 C 0.072783 5 C -0.145583 6 C 0.072800 Electronic spatial extent (au): = 587.8033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1392 YY= -35.7163 ZZ= -44.8231 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7537 YY= 3.1766 ZZ= -5.9302 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4134 YYY= 0.0031 ZZZ= 0.0000 XYY= 1.4219 XXY= 0.0020 XXZ= 0.0000 XZZ= 2.2579 YZZ= -0.0038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1443 YYYY= -307.7259 ZZZZ= -435.2132 XXXY= -0.0036 XXXZ= 0.0000 YYYX= -0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2214 XXZZ= -75.9848 YYZZ= -116.5107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0029 N-N= 2.288305453858D+02 E-N=-9.960072180523D+02 KE= 2.312136698959D+02 Symmetry A' KE= 1.154366004278D+02 Symmetry A" KE= 1.157770694680D+02 Exact polarizability: 50.331 -0.008 74.244 0.000 0.000 63.761 Approx polarizability: 47.590 -0.013 74.167 0.000 0.000 59.548 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9355 -4.6329 -0.0001 0.0005 0.0009 2.5503 Low frequencies --- 3.1093 155.1797 382.0291 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3263408 1.1496010 6.2290994 Diagonal vibrational hyperpolarizability: 0.5455221 -0.0934561 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.9355 155.1796 382.0291 Red. masses -- 8.4434 2.2251 5.3997 Frc consts -- 3.5096 0.0316 0.4643 IR Inten -- 1.5817 0.0000 0.0609 Raman Activ -- 27.0477 0.1950 42.4153 Depolar (P) -- 0.7500 0.7500 0.1871 Depolar (U) -- 0.8571 0.8571 0.3153 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 0.19 3 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 -0.01 0.29 4 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 -0.19 6 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 0.01 -0.29 7 1 0.03 0.01 0.02 0.33 -0.04 -0.05 -0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.03 0.00 -0.36 10 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 -0.08 11 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 -0.01 0.02 -0.28 12 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 0.08 13 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 -0.01 -0.02 0.28 14 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 0.08 15 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 -0.08 16 1 -0.03 0.01 0.02 0.33 0.04 0.05 -0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.1794 441.8816 459.3502 Red. masses -- 4.5454 2.1409 2.1539 Frc consts -- 0.4182 0.2463 0.2678 IR Inten -- 0.0001 12.1169 0.0038 Raman Activ -- 21.1189 18.2307 1.8072 Depolar (P) -- 0.7500 0.7500 0.1140 Depolar (U) -- 0.8571 0.8571 0.2046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 0.21 0.09 0.00 -0.08 0.05 0.05 -0.07 2 6 0.00 0.14 0.00 -0.01 0.00 0.15 -0.12 0.00 0.14 3 6 0.04 0.16 -0.21 0.09 0.00 -0.08 0.05 -0.05 -0.07 4 6 -0.04 -0.16 -0.21 -0.09 0.00 -0.08 0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 0.01 0.00 0.15 -0.12 0.00 -0.14 6 6 0.04 -0.16 0.21 -0.09 0.00 -0.08 0.05 0.05 0.07 7 1 -0.04 0.16 0.23 0.09 0.00 -0.04 0.14 -0.02 0.03 8 1 0.00 0.17 0.00 -0.07 0.00 0.54 -0.17 0.00 0.47 9 1 0.00 -0.17 0.00 0.07 0.00 0.54 -0.17 0.00 -0.47 10 1 0.04 -0.17 0.22 -0.09 -0.06 -0.24 0.06 0.20 0.18 11 1 0.04 -0.16 0.23 -0.09 0.00 -0.04 0.14 -0.02 -0.03 12 1 -0.04 0.17 0.22 0.09 0.06 -0.24 0.06 0.20 -0.18 13 1 0.04 0.16 -0.23 0.09 0.00 -0.04 0.14 0.02 0.03 14 1 0.04 0.17 -0.22 0.09 -0.06 -0.24 0.06 -0.20 -0.18 15 1 -0.04 -0.17 -0.22 -0.09 0.06 -0.24 0.06 -0.20 0.18 16 1 -0.04 -0.16 -0.23 -0.09 0.00 -0.04 0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8920 494.2566 858.5977 Red. masses -- 1.7179 1.8141 1.4367 Frc consts -- 0.2141 0.2611 0.6240 IR Inten -- 2.8265 0.0415 0.1295 Raman Activ -- 0.6239 8.2038 5.1502 Depolar (P) -- 0.7500 0.1974 0.7311 Depolar (U) -- 0.8571 0.3297 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 0.02 0.09 0.05 -0.01 -0.03 0.00 2 6 0.12 0.00 0.03 -0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 0.09 -0.01 0.02 -0.09 0.05 -0.01 0.04 0.00 4 6 0.03 -0.09 -0.01 0.02 -0.09 -0.05 -0.01 0.04 0.00 5 6 -0.12 0.00 0.03 -0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 0.09 -0.01 0.02 0.09 -0.05 -0.01 -0.03 0.00 7 1 -0.28 0.04 0.03 0.25 -0.03 -0.01 0.13 -0.03 -0.38 8 1 0.10 0.00 0.13 -0.04 0.00 -0.31 0.07 0.00 -0.23 9 1 -0.10 0.00 0.13 -0.04 0.00 0.31 0.07 0.00 0.23 10 1 0.05 0.36 -0.09 0.04 0.32 -0.12 -0.01 0.08 -0.22 11 1 0.28 -0.04 0.03 0.25 -0.03 0.01 0.13 -0.03 0.38 12 1 -0.05 -0.36 -0.09 0.04 0.32 0.12 -0.01 0.08 0.22 13 1 -0.28 -0.04 0.03 0.25 0.03 -0.01 0.12 0.03 -0.38 14 1 -0.05 0.36 -0.09 0.04 -0.32 0.12 0.00 -0.08 0.21 15 1 0.05 -0.36 -0.09 0.04 -0.32 -0.12 0.00 -0.08 -0.21 16 1 0.28 0.04 0.03 0.25 0.03 0.01 0.12 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.1406 872.2337 886.2450 Red. masses -- 1.2609 1.4577 1.0875 Frc consts -- 0.5561 0.6534 0.5033 IR Inten -- 15.5459 71.5001 7.5939 Raman Activ -- 1.1176 6.2511 0.6494 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 4 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 6 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 7 1 -0.04 0.06 -0.29 0.04 0.01 -0.38 0.20 -0.07 -0.37 8 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 10 1 0.03 -0.12 0.37 0.02 -0.02 0.12 -0.01 0.18 -0.18 11 1 -0.04 0.06 0.29 -0.04 -0.01 -0.38 0.20 -0.07 0.37 12 1 0.03 -0.12 -0.37 -0.02 0.02 0.12 -0.01 0.18 0.18 13 1 0.05 0.06 0.28 0.04 -0.01 -0.38 -0.20 -0.07 0.37 14 1 -0.03 -0.12 0.38 -0.02 -0.02 0.12 0.01 0.18 -0.18 15 1 -0.03 -0.12 -0.38 0.02 0.02 0.12 0.01 0.18 0.18 16 1 0.05 0.06 -0.28 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.1757 1085.0770 1106.0103 Red. masses -- 1.2291 1.0425 1.8260 Frc consts -- 0.6972 0.7232 1.3161 IR Inten -- 0.0001 0.0001 2.6326 Raman Activ -- 0.7699 3.8104 7.0461 Depolar (P) -- 0.7500 0.7500 0.0515 Depolar (U) -- 0.8571 0.8571 0.0980 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 0.01 0.01 -0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.00 -0.11 3 6 -0.07 0.03 0.00 -0.02 0.01 -0.01 -0.01 0.11 0.04 4 6 0.07 -0.03 0.00 0.02 -0.01 -0.01 -0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 0.11 6 6 -0.07 -0.03 0.00 -0.02 -0.01 0.01 -0.01 -0.11 -0.04 7 1 -0.19 0.11 0.27 -0.15 0.15 -0.25 0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 0.19 0.00 -0.11 0.00 -0.41 10 1 -0.04 0.20 -0.27 -0.01 0.26 0.24 0.01 0.07 0.09 11 1 0.19 -0.11 0.27 0.15 -0.15 -0.25 0.23 -0.20 0.18 12 1 0.04 -0.20 -0.27 0.01 -0.26 0.24 0.01 0.07 -0.09 13 1 0.19 0.11 -0.27 0.14 0.15 0.25 0.23 0.20 -0.18 14 1 -0.04 -0.20 0.27 -0.01 -0.26 -0.24 0.01 -0.07 -0.09 15 1 0.04 0.20 0.27 0.01 0.26 -0.24 0.01 -0.07 0.09 16 1 -0.19 -0.11 -0.27 -0.14 -0.15 0.25 0.23 0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.1840 1131.2273 1160.5492 Red. masses -- 1.0767 1.9125 1.2583 Frc consts -- 0.7946 1.4420 0.9985 IR Inten -- 0.2054 26.5116 0.1513 Raman Activ -- 0.0001 0.1112 19.3581 Depolar (P) -- 0.3998 0.7500 0.3175 Depolar (U) -- 0.5713 0.8571 0.4819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.02 0.00 0.03 3 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.02 0.00 -0.03 6 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 0.10 -0.20 0.36 8 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 -0.13 9 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 0.13 10 1 -0.01 0.25 0.25 0.01 0.08 -0.17 0.01 0.03 -0.24 11 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 0.10 -0.20 -0.36 12 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 0.01 0.03 0.24 13 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 0.10 0.20 0.36 14 1 0.01 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 15 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 0.01 -0.03 -0.24 16 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5523 1188.0772 1197.8974 Red. masses -- 1.2208 1.2204 1.2365 Frc consts -- 0.9721 1.0149 1.0454 IR Inten -- 31.5041 0.0000 0.0024 Raman Activ -- 2.9911 5.5019 6.9261 Depolar (P) -- 0.7500 0.1519 0.7500 Depolar (U) -- 0.8571 0.2638 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 0.04 0.00 -0.06 0.05 0.00 -0.03 0.00 0.01 0.00 3 6 -0.03 -0.02 0.03 -0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 0.03 0.02 0.03 -0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 -0.04 0.00 -0.06 0.05 0.00 0.03 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 -0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 0.02 0.07 -0.35 -0.02 0.06 -0.03 -0.04 -0.05 0.33 8 1 -0.05 0.00 0.46 -0.03 0.00 0.44 0.00 0.02 0.00 9 1 0.05 0.00 0.46 -0.03 0.00 -0.44 0.00 -0.02 0.00 10 1 0.03 -0.02 0.09 -0.03 0.02 -0.38 0.00 0.02 0.37 11 1 -0.02 -0.07 -0.35 -0.02 0.06 0.03 0.04 0.05 0.33 12 1 -0.03 0.02 0.09 -0.03 0.02 0.38 0.00 -0.02 0.37 13 1 0.02 -0.07 -0.35 -0.02 -0.06 -0.03 0.04 -0.05 -0.33 14 1 -0.03 -0.02 0.09 -0.03 -0.02 0.38 0.00 -0.02 -0.36 15 1 0.03 0.02 0.09 -0.03 -0.02 -0.38 0.00 0.02 -0.36 16 1 -0.02 0.07 -0.35 -0.02 -0.06 0.03 -0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.2163 1396.3719 1403.1161 Red. masses -- 1.2711 1.4485 2.0924 Frc consts -- 1.1114 1.6641 2.4271 IR Inten -- 20.4019 3.4897 2.1105 Raman Activ -- 3.2234 7.0375 2.5993 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 0.09 -0.02 0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 -0.04 3 6 0.00 0.03 0.07 -0.05 -0.05 0.02 0.09 0.02 0.03 4 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 -0.09 -0.02 0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 -0.04 6 6 0.00 0.03 0.07 0.05 -0.05 0.02 -0.09 0.02 0.03 7 1 0.09 -0.05 -0.13 0.06 -0.08 0.11 -0.04 0.07 -0.15 8 1 0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 0.00 -0.04 9 1 -0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.00 -0.04 10 1 -0.01 -0.06 -0.44 0.05 -0.19 -0.23 -0.07 0.41 0.06 11 1 -0.09 0.05 -0.13 0.06 -0.08 -0.11 0.04 -0.07 -0.15 12 1 0.01 0.06 -0.44 0.05 -0.19 0.23 0.07 -0.41 0.06 13 1 0.10 0.05 -0.14 -0.06 -0.08 -0.11 -0.04 -0.07 -0.15 14 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 0.07 0.41 0.06 15 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 -0.07 -0.41 0.06 16 1 -0.10 -0.05 -0.14 -0.06 -0.08 0.11 0.04 0.07 -0.15 25 26 27 A' A" A' Frequencies -- 1417.6685 1423.4303 1582.9890 Red. masses -- 1.8760 1.3465 1.3354 Frc consts -- 2.2214 1.6074 1.9716 IR Inten -- 0.1057 0.0000 10.4314 Raman Activ -- 9.9464 8.9159 0.0181 Depolar (P) -- 0.0502 0.7500 0.7474 Depolar (U) -- 0.0956 0.8571 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.01 0.06 -0.04 0.02 -0.03 -0.01 -0.02 2 6 0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.08 -0.01 -0.01 -0.06 -0.04 -0.02 0.03 -0.01 0.02 4 6 -0.08 -0.01 0.01 0.06 0.04 -0.02 0.03 -0.01 -0.02 5 6 0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.08 0.01 0.01 -0.06 0.04 0.02 -0.03 -0.01 0.02 7 1 0.06 -0.08 0.10 0.06 -0.05 -0.01 0.24 -0.19 0.08 8 1 0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.06 0.39 0.20 -0.05 0.20 0.03 -0.03 -0.15 0.01 11 1 0.06 -0.08 -0.10 -0.06 0.05 -0.01 0.24 -0.19 -0.08 12 1 -0.06 0.39 -0.20 0.05 -0.20 0.03 -0.03 -0.15 -0.01 13 1 0.06 0.08 0.10 -0.06 -0.05 0.01 -0.24 -0.19 -0.08 14 1 -0.06 -0.39 -0.20 -0.05 -0.19 -0.02 0.03 -0.15 0.01 15 1 -0.06 -0.39 0.20 0.05 0.19 -0.02 0.03 -0.15 -0.01 16 1 0.06 0.08 -0.10 0.06 0.05 0.01 -0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.7105 1671.4305 1687.0066 Red. masses -- 1.1982 1.2694 1.4902 Frc consts -- 1.8066 2.0895 2.4987 IR Inten -- 0.0000 0.5730 0.4966 Raman Activ -- 9.3544 3.5300 22.7530 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.04 0.06 -0.01 -0.01 0.06 0.02 2 6 0.00 0.08 0.00 0.03 0.00 0.02 -0.01 -0.10 0.00 3 6 0.03 0.01 0.00 -0.04 -0.06 -0.01 0.03 0.09 -0.01 4 6 -0.03 -0.01 0.00 0.04 0.06 -0.01 0.03 0.09 0.01 5 6 0.00 -0.08 0.00 -0.03 0.00 0.02 -0.01 -0.10 0.00 6 6 0.03 -0.01 0.00 0.04 -0.06 -0.01 -0.01 0.06 -0.02 7 1 0.30 -0.19 0.03 0.33 -0.16 0.03 0.18 -0.04 -0.06 8 1 0.00 -0.29 0.00 0.04 0.00 0.00 -0.01 0.24 0.00 9 1 0.00 0.29 0.00 -0.04 0.00 0.00 -0.01 0.24 0.00 10 1 0.04 0.26 -0.05 0.06 0.32 -0.04 -0.03 -0.25 0.07 11 1 -0.30 0.19 0.03 -0.33 0.16 0.03 0.18 -0.04 0.06 12 1 -0.04 -0.26 -0.05 -0.06 -0.32 -0.04 -0.03 -0.25 -0.07 13 1 -0.30 -0.19 -0.03 0.33 0.16 0.03 -0.35 -0.11 0.06 14 1 0.04 -0.26 0.05 -0.06 0.32 -0.04 0.07 -0.41 0.11 15 1 -0.04 0.26 0.05 0.06 -0.32 -0.04 0.07 -0.41 -0.11 16 1 0.30 0.19 -0.03 -0.33 -0.16 0.03 -0.35 -0.11 -0.06 31 32 33 A' A" A" Frequencies -- 1687.1458 1747.6104 3301.9621 Red. masses -- 1.2521 2.8566 1.0715 Frc consts -- 2.0999 5.1403 6.8829 IR Inten -- 8.0216 0.0000 0.5137 Raman Activ -- 11.1859 22.4644 20.9420 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.00 -0.03 0.12 -0.02 0.00 -0.02 0.00 2 6 -0.02 0.02 -0.02 0.00 -0.22 0.00 0.05 0.00 0.01 3 6 0.03 0.04 0.01 0.03 0.12 0.02 0.01 0.02 0.00 4 6 0.03 0.04 -0.01 -0.03 -0.12 0.02 -0.01 -0.02 0.00 5 6 -0.02 0.02 0.02 0.00 0.22 0.00 -0.05 0.00 0.01 6 6 0.04 -0.07 0.00 0.03 -0.12 -0.02 0.00 0.02 0.00 7 1 -0.38 0.17 0.00 0.20 0.00 -0.01 0.12 0.21 0.04 8 1 -0.03 -0.05 0.00 0.00 0.38 0.00 -0.54 0.00 -0.09 9 1 -0.03 -0.05 0.00 0.00 -0.38 0.00 0.54 0.00 -0.09 10 1 0.07 0.38 -0.08 0.08 0.30 -0.01 0.17 -0.01 0.00 11 1 -0.38 0.17 0.00 -0.20 0.00 -0.01 -0.12 -0.21 0.04 12 1 0.07 0.38 0.08 -0.08 -0.30 -0.01 -0.17 0.01 0.00 13 1 -0.27 -0.14 -0.03 -0.20 0.00 0.01 0.13 -0.22 0.05 14 1 0.05 -0.24 0.04 0.07 -0.30 0.01 -0.19 -0.01 0.00 15 1 0.05 -0.24 -0.04 -0.07 0.30 0.01 0.19 0.01 0.00 16 1 -0.27 -0.14 0.03 0.20 0.00 0.01 -0.13 0.22 0.05 34 35 36 A" A' A" Frequencies -- 3303.0196 3307.1932 3309.0656 Red. masses -- 1.0590 1.0817 1.0748 Frc consts -- 6.8069 6.9705 6.9344 IR Inten -- 0.0064 27.3584 30.9813 Raman Activ -- 26.9220 77.8938 1.9966 Depolar (P) -- 0.7500 0.6977 0.7500 Depolar (U) -- 0.8571 0.8219 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.04 0.00 -0.01 3 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 4 6 0.02 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.04 0.00 -0.01 6 6 -0.02 0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 7 1 0.16 0.26 0.05 -0.09 -0.15 -0.03 0.10 0.18 0.03 8 1 -0.02 0.00 0.00 0.64 0.00 0.11 0.40 0.00 0.07 9 1 0.02 0.00 0.00 0.64 0.00 -0.11 -0.40 0.00 0.07 10 1 0.39 -0.02 0.00 0.06 0.00 0.00 0.36 -0.02 0.00 11 1 -0.16 -0.26 0.05 -0.09 -0.15 0.03 -0.10 -0.18 0.03 12 1 -0.39 0.02 0.00 0.06 0.00 0.00 -0.36 0.02 0.00 13 1 -0.15 0.26 -0.05 -0.09 0.15 -0.03 0.10 -0.17 0.03 14 1 0.39 0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00 15 1 -0.39 -0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00 16 1 0.15 -0.26 -0.05 -0.09 0.15 0.03 -0.10 0.17 0.03 37 38 39 A' A' A" Frequencies -- 3317.6331 3324.7586 3379.9548 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8461 6.9317 7.5055 IR Inten -- 30.9587 1.1237 0.0004 Raman Activ -- 0.3073 361.5574 23.3416 Depolar (P) -- 0.6752 0.0784 0.7500 Depolar (U) -- 0.8061 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 4 6 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 7 1 0.17 0.29 0.06 -0.16 -0.26 -0.06 -0.19 -0.33 -0.07 8 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 10 1 -0.36 0.02 0.00 0.36 -0.02 0.00 0.30 -0.02 0.00 11 1 0.17 0.29 -0.06 -0.16 -0.26 0.06 0.19 0.33 -0.07 12 1 -0.36 0.02 0.00 0.36 -0.02 0.00 -0.30 0.02 0.00 13 1 -0.17 0.29 -0.06 -0.15 0.26 -0.05 0.19 -0.34 0.07 14 1 0.37 0.02 0.00 0.35 0.02 0.00 0.31 0.03 0.00 15 1 0.37 0.02 0.00 0.35 0.02 0.00 -0.31 -0.03 0.00 16 1 -0.17 0.29 0.06 -0.15 0.26 0.05 -0.19 0.34 0.07 40 41 42 A" A' A' Frequencies -- 3384.0443 3397.0191 3403.8361 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5220 7.5740 7.6038 IR Inten -- 1.5589 12.5465 40.0215 Raman Activ -- 36.0365 92.0534 97.6439 Depolar (P) -- 0.7500 0.7500 0.6054 Depolar (U) -- 0.8571 0.8571 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.04 -0.02 -0.01 0.04 0.02 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.04 -0.03 0.01 0.04 -0.02 0.01 0.04 -0.02 0.00 4 6 -0.04 0.03 0.01 0.04 -0.02 -0.01 0.04 -0.02 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.04 -0.03 0.01 -0.04 -0.02 0.01 0.04 0.02 0.00 7 1 -0.18 -0.33 -0.07 0.17 0.31 0.07 -0.17 -0.30 -0.06 8 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 9 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 10 1 0.31 -0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 11 1 0.18 0.33 -0.07 0.17 0.31 -0.07 -0.17 -0.30 0.06 12 1 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 13 1 -0.18 0.32 -0.07 -0.17 0.32 -0.07 -0.17 0.30 -0.06 14 1 -0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 15 1 0.30 0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 16 1 0.18 -0.32 -0.07 -0.17 0.32 0.07 -0.17 0.30 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.92914 480.22199 758.22967 X 0.00000 0.00001 1.00000 Y 0.00000 1.00000 -0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18036 0.11423 Rotational constants (GHZ): 4.53533 3.75814 2.38020 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.8 (Joules/Mol) 95.30228 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.27 549.65 568.57 635.77 660.90 (Kelvin) 661.68 711.12 1235.33 1244.74 1254.95 1275.11 1411.69 1561.18 1591.30 1610.25 1627.58 1669.77 1672.65 1709.38 1723.50 1752.74 2009.07 2018.77 2039.71 2048.00 2277.57 2301.62 2404.81 2427.22 2427.42 2514.42 4750.78 4752.30 4758.31 4761.00 4773.33 4783.58 4863.00 4868.88 4887.55 4897.35 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.942 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257683D-56 -56.588914 -130.300791 Total V=0 0.185380D+14 13.268062 30.550842 Vib (Bot) 0.647020D-69 -69.189082 -159.313750 Vib (Bot) 1 0.130469D+01 0.115507 0.265964 Vib (Bot) 2 0.472605D+00 -0.325502 -0.749496 Vib (Bot) 3 0.452612D+00 -0.344274 -0.792719 Vib (Bot) 4 0.390630D+00 -0.408235 -0.939996 Vib (Bot) 5 0.370479D+00 -0.431237 -0.992959 Vib (Bot) 6 0.369877D+00 -0.431943 -0.994586 Vib (Bot) 7 0.334217D+00 -0.475971 -1.095964 Vib (V=0) 0.465473D+01 0.667894 1.537883 Vib (V=0) 1 0.189722D+01 0.278117 0.640387 Vib (V=0) 2 0.118801D+01 0.074819 0.172278 Vib (V=0) 3 0.117443D+01 0.069828 0.160784 Vib (V=0) 4 0.113450D+01 0.054805 0.126193 Vib (V=0) 5 0.112230D+01 0.050108 0.115378 Vib (V=0) 6 0.112194D+01 0.049969 0.115059 Vib (V=0) 7 0.110142D+01 0.041951 0.096597 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136261D+06 5.134371 11.822325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062387 -0.000016761 -0.000107628 2 6 -0.000209627 -0.000061198 0.000019871 3 6 0.000175623 0.000070836 0.000018694 4 6 -0.000107534 0.000046703 -0.000149886 5 6 0.000088544 -0.000035785 0.000197390 6 6 0.000066967 -0.000016370 -0.000104901 7 1 -0.000069397 -0.000004005 -0.000010707 8 1 0.000078028 0.000008652 0.000064541 9 1 -0.000094093 -0.000006017 -0.000037933 10 1 -0.000016516 0.000008309 0.000000199 11 1 0.000042393 0.000005522 0.000055848 12 1 0.000006528 0.000010273 0.000013918 13 1 -0.000061271 -0.000007525 -0.000015850 14 1 -0.000022334 -0.000003686 -0.000006691 15 1 0.000016781 -0.000000353 0.000016596 16 1 0.000043521 0.000001406 0.000046539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209627 RMS 0.000070795 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085073 RMS 0.000028627 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07799 0.00294 0.00918 0.01562 0.01653 Eigenvalues --- 0.01700 0.03080 0.03119 0.03764 0.03993 Eigenvalues --- 0.04919 0.04995 0.05482 0.05884 0.06441 Eigenvalues --- 0.06456 0.06619 0.06643 0.06913 0.07535 Eigenvalues --- 0.08521 0.08737 0.10150 0.13073 0.13199 Eigenvalues --- 0.14248 0.16299 0.22102 0.38560 0.38609 Eigenvalues --- 0.38960 0.39094 0.39281 0.39614 0.39770 Eigenvalues --- 0.39805 0.39885 0.40189 0.40267 0.48029 Eigenvalues --- 0.48508 0.57794 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 -0.55524 0.55496 0.15002 0.15002 -0.14989 R1 D34 D21 D6 D41 1 -0.14989 0.11756 -0.11756 -0.11751 0.11751 Angle between quadratic step and forces= 57.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043817 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00003 0.00000 0.00021 0.00021 2.61055 R2 4.04543 0.00008 0.00000 -0.00145 -0.00145 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.02997 0.00001 0.00000 0.00007 0.00007 2.03003 R5 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R6 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R7 4.04401 -0.00003 0.00000 -0.00003 -0.00003 4.04398 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R10 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R11 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61034 -0.00003 0.00000 0.00021 0.00021 2.61055 R14 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R15 2.02997 0.00001 0.00000 0.00007 0.00007 2.03003 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80408 -0.00002 0.00000 0.00033 0.00033 1.80442 A2 2.08825 0.00000 0.00000 -0.00015 -0.00015 2.08810 A3 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A4 1.76308 0.00005 0.00000 0.00098 0.00098 1.76406 A5 1.59491 -0.00001 0.00000 0.00021 0.00021 1.59513 A6 2.00194 0.00000 0.00000 -0.00029 -0.00029 2.00165 A7 2.12352 0.00009 0.00000 0.00027 0.00027 2.12379 A8 2.05033 -0.00005 0.00000 -0.00043 -0.00044 2.04989 A9 2.05030 -0.00005 0.00000 -0.00041 -0.00041 2.04989 A10 1.80434 0.00000 0.00000 0.00008 0.00008 1.80442 A11 2.08824 -0.00001 0.00000 -0.00014 -0.00014 2.08810 A12 2.07450 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A13 1.76343 0.00004 0.00000 0.00063 0.00063 1.76406 A14 1.59505 0.00001 0.00000 0.00008 0.00008 1.59512 A15 2.00180 0.00000 0.00000 -0.00015 -0.00015 2.00165 A16 1.80434 0.00000 0.00000 0.00008 0.00008 1.80442 A17 1.59505 0.00001 0.00000 0.00008 0.00008 1.59512 A18 1.76343 0.00004 0.00000 0.00063 0.00063 1.76406 A19 2.07450 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A20 2.08824 -0.00001 0.00000 -0.00014 -0.00014 2.08810 A21 2.00180 0.00000 0.00000 -0.00015 -0.00015 2.00165 A22 2.12352 0.00009 0.00000 0.00027 0.00027 2.12379 A23 2.05030 -0.00005 0.00000 -0.00041 -0.00041 2.04989 A24 2.05033 -0.00005 0.00000 -0.00043 -0.00044 2.04989 A25 1.80408 -0.00002 0.00000 0.00033 0.00033 1.80442 A26 1.59491 -0.00001 0.00000 0.00021 0.00021 1.59513 A27 1.76308 0.00005 0.00000 0.00098 0.00098 1.76406 A28 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A29 2.08825 0.00000 0.00000 -0.00015 -0.00015 2.08810 A30 2.00194 0.00000 0.00000 -0.00029 -0.00029 2.00165 D1 -1.13067 0.00003 0.00000 0.00052 0.00052 -1.13015 D2 1.63930 0.00000 0.00000 -0.00130 -0.00130 1.63800 D3 -3.07107 -0.00002 0.00000 -0.00087 -0.00087 -3.07194 D4 -0.30110 -0.00006 0.00000 -0.00269 -0.00269 -0.30379 D5 0.60015 0.00001 0.00000 0.00085 0.00085 0.60100 D6 -2.91307 -0.00003 0.00000 -0.00096 -0.00097 -2.91403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09694 -0.00001 0.00000 -0.00025 -0.00025 2.09669 D9 -2.17032 -0.00001 0.00000 -0.00038 -0.00038 -2.17070 D10 2.17032 0.00001 0.00000 0.00038 0.00038 2.17070 D11 -2.01593 0.00000 0.00000 0.00013 0.00013 -2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09694 0.00001 0.00000 0.00025 0.00025 -2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01593 0.00000 0.00000 -0.00013 -0.00013 2.01580 D16 1.13079 -0.00003 0.00000 -0.00065 -0.00065 1.13015 D17 3.07181 0.00002 0.00000 0.00013 0.00013 3.07194 D18 -0.60025 -0.00003 0.00000 -0.00075 -0.00075 -0.60100 D19 -1.63918 0.00001 0.00000 0.00118 0.00118 -1.63800 D20 0.30183 0.00006 0.00000 0.00196 0.00196 0.30379 D21 2.91296 0.00000 0.00000 0.00108 0.00108 2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09677 0.00001 0.00000 0.00009 0.00009 -2.09669 D24 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D25 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D26 2.01586 0.00000 0.00000 -0.00006 -0.00006 2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09677 -0.00001 0.00000 -0.00009 -0.00009 2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01586 0.00000 0.00000 0.00006 0.00006 -2.01580 D31 -1.13079 0.00003 0.00000 0.00065 0.00065 -1.13015 D32 1.63918 -0.00001 0.00000 -0.00118 -0.00118 1.63800 D33 0.60025 0.00003 0.00000 0.00075 0.00075 0.60100 D34 -2.91296 0.00000 0.00000 -0.00108 -0.00108 -2.91404 D35 -3.07181 -0.00002 0.00000 -0.00013 -0.00013 -3.07194 D36 -0.30183 -0.00006 0.00000 -0.00196 -0.00196 -0.30379 D37 1.13067 -0.00003 0.00000 -0.00052 -0.00052 1.13015 D38 -0.60015 -0.00001 0.00000 -0.00085 -0.00085 -0.60100 D39 3.07107 0.00002 0.00000 0.00087 0.00087 3.07194 D40 -1.63930 0.00000 0.00000 0.00130 0.00130 -1.63800 D41 2.91307 0.00003 0.00000 0.00096 0.00097 2.91403 D42 0.30110 0.00006 0.00000 0.00269 0.00269 0.30379 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001748 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-4.886194D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1408 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3663 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6479 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8737 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0168 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3819 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7028 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6687 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4752 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4736 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.381 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6471 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8602 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0368 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3895 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6949 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.381 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3895 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0368 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8602 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6471 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6949 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6687 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4736 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4752 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3663 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3819 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0168 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.8737 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6479 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7028 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7824 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.9252 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -175.9594 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.2518 -DE/DX = -0.0001 ! ! D5 D(12,1,2,3) 34.3858 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9066 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1458 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.35 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.35 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.5043 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1458 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.5043 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7897 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.0017 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.3918 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.9181 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.2938 -DE/DX = 0.0001 ! ! D21 D(8,2,3,14) 166.9003 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.1363 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.3634 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.3634 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.5003 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1363 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.5003 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7897 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.9181 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.3918 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9003 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.0017 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.2938 -DE/DX = -0.0001 ! ! D37 D(4,5,6,1) 64.7824 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.3858 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 175.9594 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.9252 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9066 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.2518 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C6H10|LT611|27-Nov-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-2.053659864,-3.6571113469,-1.088760665|C,-2.0 42595569,-2.5347555971,-1.8939186826|C,-2.0943687123,-1.2605391942,-1. 3627285478|C,-0.2604916989,-1.104240311,-0.2709139341|C,0.3392302187,- 2.3317557734,-0.4758780053|C,-0.2191386209,-3.500757557,0.0034374965|H ,-1.9466347304,-4.6296315301,-1.5315497422|H,-1.6486863983,-2.64193384 99,-2.8898902939|H,1.0389092519,-2.4128736701,-1.2898068722|H,-0.74751 52888,-3.4779436916,0.9384403955|H,0.2396188902,-4.4433000604,-0.22994 46537|H,-2.6264361415,-3.6380816008,-0.1801914594|H,-2.0189914043,-0.4 100070572,-2.0140650978|H,-2.6698147949,-1.093450461,-0.4711521754|H,- 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 13:00:14 2013.