Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3164. 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 22-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\OTCABTS(e)twist Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51146 0.04556 -0.61199 H 0.31689 1.00465 -1.08182 H 1.50585 0.08516 -0.18032 C -0.57629 -0.29393 0.4428 H -0.15915 -0.43451 1.43425 H -1.32084 0.4935 0.5063 C -1.12515 -1.56929 -0.14798 H -1.60764 -1.46685 -1.10531 C 0.3297 -1.11522 -1.55876 H -0.62175 -1.15914 -2.06133 C -1.03241 -2.75708 0.41127 H -0.55843 -2.89877 1.36528 H -1.42861 -3.63713 -0.0585 C 1.22754 -2.05172 -1.78022 H 2.18769 -2.04168 -1.29766 H 1.04268 -2.86581 -2.45493 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.74525 -2.91085 0.94901 H -3.14144 -3.7909 0.47923 H -2.27126 -3.05254 1.90301 C -0.4853 -2.20549 -1.24248 H 0.47486 -2.19545 -0.75992 H -0.67016 -3.01958 -1.91719 C -1.38313 -1.26899 -1.02102 H -2.33459 -1.31291 -1.52359 C -2.83798 -1.72306 0.38975 H -3.32047 -1.62062 -0.56757 C -1.20137 -0.10821 -0.07426 H -0.20698 -0.06861 0.35741 H -1.39594 0.85088 -0.54409 C -2.28912 -0.4477 0.98054 H -1.87199 -0.58828 1.97198 H -3.03367 0.33973 1.04403 Iteration 1 RMS(Cart)= 0.07175367 RMS(Int)= 0.62640546 Iteration 2 RMS(Cart)= 0.04809090 RMS(Int)= 0.62385579 Iteration 3 RMS(Cart)= 0.04613678 RMS(Int)= 0.62421433 Iteration 4 RMS(Cart)= 0.04104311 RMS(Int)= 0.62743616 Iteration 5 RMS(Cart)= 0.03686027 RMS(Int)= 0.63275287 Iteration 6 RMS(Cart)= 0.03351455 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 2.0514 2.0399 -0.0115 -0.0115 1.0000 2 2.0499 2.0404 -0.0096 -0.0096 3 2.9343 4.4823 1.5811 1.5480 0.9791 4 2.8514 2.6736 -0.1822 -0.1778 0.9762 5 2.0499 2.0404 -0.0096 -0.0096 6 2.0514 2.0399 -0.0115 -0.0115 1.0000 7 2.8514 2.6736 -0.1822 -0.1778 0.9762 8 2.0351 2.0351 0.0000 0.0000 9 2.4871 2.6645 0.1822 0.1774 0.9738 10 2.0351 2.0351 0.0000 0.0000 11 2.4871 2.6645 0.1822 0.1774 0.9738 12 2.0308 2.0404 0.0096 0.0096 13 2.0284 2.0399 0.0115 0.0115 1.0000 14 6.0964 4.5484 -1.5811 -1.5480 0.9791 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.8800 1.9460 0.0750 0.0660 0.8805 18 1.9408 1.9081 -0.1145 -0.0327 0.2858 19 1.9676 2.0947 0.0797 0.1271 1.5949 20 1.9604 1.9181 -0.0304 -0.0423 1.3901 21 1.9695 2.0755 0.0784 0.1061 1.3533 22 1.7453 1.4391 -0.3132 -0.3062 0.9778 23 1.9604 1.9181 -0.0304 -0.0423 1.3901 24 1.9408 1.9081 -0.1145 -0.0327 0.2858 25 1.7453 1.4391 -0.3132 -0.3062 0.9778 26 1.8800 1.9460 0.0750 0.0660 0.8805 27 1.9695 2.0755 0.0784 0.1061 1.3533 28 1.9676 2.0947 0.0797 0.1271 1.5949 29 2.0160 2.0516 0.0364 0.0356 0.9784 30 2.1783 2.1784 0.0000 0.0002 31 2.0888 2.0531 -0.0364 -0.0357 0.9810 32 2.0160 2.0516 0.0364 0.0356 0.9784 33 2.1783 2.1784 0.0000 0.0002 34 2.0888 2.0531 -0.0364 -0.0357 0.9810 35 2.1262 2.0908 -0.0784 -0.0354 0.4523 36 2.1270 2.1096 -0.0797 -0.0173 0.2178 37 1.1190 1.4261 0.3132 0.3072 0.9808 38 2.0300 2.0091 -0.0750 -0.0209 0.2782 39 1.8996 1.9247 0.0304 0.0251 0.8270 40 1.7118 1.7273 0.1145 0.0155 0.1353 41 1.1190 1.4261 0.3132 0.3072 0.9808 42 2.1262 2.0908 -0.0784 -0.0354 0.4523 43 2.1270 2.1096 -0.0797 -0.0173 0.2178 44 1.8996 1.9247 0.0304 0.0251 0.8270 45 1.7118 1.7273 0.1145 0.0155 0.1353 46 2.0300 2.0091 -0.0750 -0.0209 0.2782 47 -2.1084 -2.1412 -0.0055 -0.0328 48 0.0000 0.0000 0.0000 0.0000 49 2.0821 2.0810 0.0200 -0.0012 -0.0587 50 0.0000 0.0000 0.0000 0.0000 51 2.1084 2.1412 0.0055 0.0328 52 -2.0927 -2.0610 0.0255 0.0317 1.2423 53 2.0927 2.0610 -0.0255 -0.0317 1.2423 54 -2.0821 -2.0810 -0.0200 0.0012 -0.0587 55 0.0000 0.0000 0.0000 0.0000 56 -0.9403 -0.5986 0.4685 0.3417 0.7294 57 2.2195 2.5549 -2.6727 0.3354 -0.1255 58 -3.0750 -3.1013 -0.0332 -0.0262 0.7897 59 0.0847 0.0522 -0.0328 -0.0325 0.9908 60 1.1221 1.2863 0.1637 0.1643 1.0036 61 -2.0013 -1.8434 0.1640 0.1580 0.9629 62 -1.1221 -1.2863 -0.1637 -0.1643 1.0036 63 2.0013 1.8434 -0.1640 -0.1580 0.9629 64 3.0750 3.1013 0.0332 0.0262 0.7897 65 -0.0847 -0.0522 0.0328 0.0325 0.9908 66 0.9403 0.5986 -0.4685 -0.3417 0.7294 67 -2.2195 -2.5549 2.6727 -0.3354 -0.1255 68 0.0191 0.0599 0.0328 0.0408 1.2430 69 -3.1260 2.7790 2.6727 5.9050 2.2093 70 -1.6733 -1.8369 -0.1640 -0.1636 0.9972 71 -3.1414 -3.0936 0.0332 0.0478 1.4413 72 -0.0033 -0.3745 -0.4685 -0.3712 0.7922 73 1.4494 1.2929 -0.1637 -0.1566 0.9565 74 1.6733 1.8369 0.1640 0.1636 0.9972 75 -0.0191 -0.0599 -0.0328 -0.0408 1.2430 76 3.1260 -2.7790 -2.6727 -5.9050 2.2093 77 -1.4494 -1.2929 0.1637 0.1566 0.9565 78 3.1414 3.0936 -0.0332 -0.0478 1.4413 79 0.0033 0.3745 0.4685 0.3712 0.7922 80 0.0000 0.0000 0.0000 0.0000 81 2.0417 2.0731 0.0255 0.0314 1.2317 82 -2.1222 -2.0967 0.0200 0.0255 1.2726 83 -2.0417 -2.0731 -0.0255 -0.0314 1.2317 84 0.0000 0.0000 0.0000 0.0000 85 2.1193 2.1134 -0.0055 -0.0059 86 2.1222 2.0967 -0.0200 -0.0255 1.2726 87 -2.1193 -2.1134 0.0055 0.0059 88 0.0000 0.0000 0.0000 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 2.3719 1.5528 3.2261 estimate D2E/DX2 ! ! R4 R(1,9) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R5 R(4,5) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R6 R(4,6) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R7 R(4,7) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R9 R(7,11) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R11 R(9,14) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R12 R(11,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R13 R(11,13) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R14 R(11,14) 2.4069 3.2261 1.5528 estimate D2E/DX2 ! ! R15 R(14,15) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(14,16) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.4987 107.715 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3243 111.1992 98.0785 estimate D2E/DX2 ! ! A3 A(2,1,9) 120.018 112.7375 121.8675 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.901 112.3225 108.8385 estimate D2E/DX2 ! ! A5 A(3,1,9) 118.9187 112.8417 121.8227 estimate D2E/DX2 ! ! A6 A(4,1,9) 82.4551 100.0 64.1121 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.901 112.3225 108.8385 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3243 111.1992 98.0785 estimate D2E/DX2 ! ! A9 A(1,4,7) 82.4551 100.0 64.1121 estimate D2E/DX2 ! ! A10 A(5,4,6) 111.4987 107.715 116.3095 estimate D2E/DX2 ! ! A11 A(5,4,7) 118.9187 112.8417 121.8227 estimate D2E/DX2 ! ! A12 A(6,4,7) 120.018 112.7375 121.8675 estimate D2E/DX2 ! ! A13 A(4,7,8) 117.5481 115.5065 119.6797 estimate D2E/DX2 ! ! A14 A(4,7,11) 124.816 124.8058 124.8058 estimate D2E/DX2 ! ! A15 A(8,7,11) 117.6327 119.6797 115.5065 estimate D2E/DX2 ! ! A16 A(1,9,10) 117.5481 115.5065 119.6797 estimate D2E/DX2 ! ! A17 A(1,9,14) 124.816 124.8058 124.8058 estimate D2E/DX2 ! ! A18 A(10,9,14) 117.6327 119.6797 115.5065 estimate D2E/DX2 ! ! A19 A(7,11,12) 119.7918 121.8227 112.8417 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.8734 121.8675 112.7375 estimate D2E/DX2 ! ! A21 A(7,11,14) 81.7113 64.1121 100.0 estimate D2E/DX2 ! ! A22 A(12,11,13) 115.114 116.3095 107.715 estimate D2E/DX2 ! ! A23 A(12,11,14) 110.2791 108.8385 112.3225 estimate D2E/DX2 ! ! A24 A(13,11,14) 98.9664 98.0785 111.1992 estimate D2E/DX2 ! ! A25 A(9,14,11) 81.7113 64.1121 100.0 estimate D2E/DX2 ! ! A26 A(9,14,15) 119.7918 121.8227 112.8417 estimate D2E/DX2 ! ! A27 A(9,14,16) 120.8734 121.8675 112.7375 estimate D2E/DX2 ! ! A28 A(11,14,15) 110.2791 108.8385 112.3225 estimate D2E/DX2 ! ! A29 A(11,14,16) 98.9664 98.0785 111.1992 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.114 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -122.6818 -120.801 -121.4279 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 119.2305 119.2978 121.5904 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 122.6818 120.801 121.4279 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -118.0878 -119.9012 -116.9816 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 118.0878 119.9012 116.9816 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -119.2305 -119.2978 -121.5904 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -34.2962 -53.876 -0.1899 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 146.3828 127.1653 -179.1081 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -177.6887 -176.1874 -179.9897 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 2.9903 4.854 1.0921 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 73.7021 64.2899 83.0466 estimate D2E/DX2 ! ! D15 D(4,1,9,14) -105.6189 -114.6688 -95.8716 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -73.7021 -64.2899 -83.0466 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 105.6189 114.6688 95.8716 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 177.6887 176.1874 179.9897 estimate D2E/DX2 ! ! D19 D(5,4,7,11) -2.9903 -4.854 -1.0921 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 34.2962 53.876 0.1899 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -146.3828 -127.1653 179.1081 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 3.43 1.0921 4.854 estimate D2E/DX2 ! ! D23 D(4,7,11,13) 159.2237 -179.1081 127.1653 estimate D2E/DX2 ! ! D24 D(4,7,11,14) -105.2442 -95.8716 -114.6688 estimate D2E/DX2 ! ! D25 D(8,7,11,12) -177.2495 -179.9897 -176.1874 estimate D2E/DX2 ! ! D26 D(8,7,11,13) -21.4558 -0.1899 -53.876 estimate D2E/DX2 ! ! D27 D(8,7,11,14) 74.0763 83.0466 64.2899 estimate D2E/DX2 ! ! D28 D(1,9,14,11) 105.2442 95.8716 114.6688 estimate D2E/DX2 ! ! D29 D(1,9,14,15) -3.43 -1.0921 -4.854 estimate D2E/DX2 ! ! D30 D(1,9,14,16) -159.2237 179.1081 -127.1653 estimate D2E/DX2 ! ! D31 D(10,9,14,11) -74.0763 -83.0466 -64.2899 estimate D2E/DX2 ! ! D32 D(10,9,14,15) 177.2495 179.9897 176.1874 estimate D2E/DX2 ! ! D33 D(10,9,14,16) 21.4558 0.1899 53.876 estimate D2E/DX2 ! ! D34 D(7,11,14,9) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D35 D(7,11,14,15) 118.7797 116.9816 119.9012 estimate D2E/DX2 ! ! D36 D(7,11,14,16) -120.1317 -121.5904 -119.2978 estimate D2E/DX2 ! ! D37 D(12,11,14,9) -118.7797 -116.9816 -119.9012 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 121.0887 121.4279 120.801 estimate D2E/DX2 ! ! D40 D(13,11,14,9) 120.1317 121.5904 119.2978 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -121.0887 -121.4279 -120.801 estimate D2E/DX2 ! ! D42 D(13,11,14,16) 0.0 0.0 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758904 0.176394 -0.917648 2 1 0 0.526107 1.124410 -1.378436 3 1 0 1.732020 0.192034 -0.450133 4 6 0 -0.902685 -0.342205 0.693607 5 1 0 -0.444496 -0.487279 1.660450 6 1 0 -1.635955 0.449609 0.718131 7 6 0 -1.100513 -1.464361 -0.145048 8 1 0 -1.593747 -1.300466 -1.088247 9 6 0 0.300803 -1.026996 -1.503915 10 1 0 -0.656224 -1.007855 -1.997369 11 6 0 -0.687425 -2.778145 0.157319 12 1 0 -0.229723 -2.990267 1.111930 13 1 0 -1.138359 -3.627349 -0.333361 14 6 0 0.998681 -2.251894 -1.477710 15 1 0 1.980685 -2.300376 -1.031518 16 1 0 0.783462 -3.027529 -2.196964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079470 0.000000 3 H 1.079708 1.784740 0.000000 4 C 2.371912 2.913034 2.921510 0.000000 5 H 2.921510 3.574135 3.106968 1.079708 0.000000 6 H 2.913034 3.086335 3.574135 1.079470 1.784740 7 C 2.597387 3.296798 3.295447 1.414819 2.155197 8 H 2.783017 3.233885 3.700739 2.137951 3.088266 9 C 1.414819 2.166807 2.155197 2.597387 3.295447 10 H 2.137951 2.515460 3.088266 2.783017 3.700739 11 C 3.460740 4.365907 3.878747 2.503547 2.750725 12 H 3.888998 4.868651 4.051606 2.764074 2.571372 13 H 4.290625 5.142163 4.779163 3.449982 3.783751 14 C 2.503547 3.410662 2.750725 3.460740 3.878747 15 H 2.764074 3.737019 2.571372 3.888998 4.051606 16 H 3.449982 4.239672 3.783751 4.290625 4.779163 6 7 8 9 10 6 H 0.000000 7 C 2.166807 0.000000 8 H 2.515460 1.076924 0.000000 9 C 3.296798 2.000373 1.958796 0.000000 10 H 3.233885 1.958796 1.338310 1.076924 0.000000 11 C 3.410662 1.409999 2.134570 2.608220 2.788831 12 H 3.737019 2.160245 3.091402 3.313387 3.712088 13 H 4.239672 2.171500 2.488296 3.194248 3.140561 14 C 4.365907 2.608220 2.788831 1.409999 2.134570 15 H 4.868651 3.313387 3.712088 2.160245 3.091402 16 H 5.142163 3.194248 3.140561 2.171500 2.488296 11 12 13 14 15 11 C 0.000000 12 H 1.079708 0.000000 13 H 1.079470 1.822185 0.000000 14 C 2.406909 2.959798 2.787176 0.000000 15 H 2.959798 3.155347 3.460738 1.079708 0.000000 16 H 2.787176 3.460738 2.743391 1.079470 1.822185 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 -0.382852 -1.212007 1.185956 2 1 0 -1.271792 -1.709440 1.543168 3 1 0 0.512812 -1.690001 1.553484 4 6 0 -0.382852 -1.212007 -1.185956 5 1 0 0.512812 -1.690001 -1.553484 6 1 0 -1.271792 -1.709440 -1.543168 7 6 0 -0.382852 0.190563 -1.000187 8 1 0 -1.299308 0.649137 -0.669155 9 6 0 -0.382852 0.190563 1.000187 10 1 0 -1.299308 0.649137 0.669155 11 6 0 0.731998 1.029544 -1.203454 12 1 0 1.655364 0.613462 -1.577674 13 1 0 0.605161 2.088251 -1.371696 14 6 0 0.731998 1.029544 1.203454 15 1 0 1.655364 0.613462 1.577674 16 1 0 0.605161 2.088251 1.371696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3210184 3.9207645 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 228.6553499952 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -231.439929422 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 5.259114 0.390934 0.394331 0.071794 -0.001664 -0.002170 2 H 0.390934 0.473284 -0.028541 -0.002170 0.000009 -0.000111 3 H 0.394331 -0.028541 0.476682 -0.001664 -0.000157 0.000009 4 C 0.071794 -0.002170 -0.001664 5.259114 0.394331 0.390934 5 H -0.001664 0.000009 -0.000157 0.394331 0.476682 -0.028541 6 H -0.002170 -0.000111 0.000009 0.390934 -0.028541 0.473284 7 C -0.060060 0.000394 0.001310 0.439604 -0.053789 -0.048440 8 H 0.001362 0.000102 -0.000072 -0.044155 0.002177 -0.001777 9 C 0.439604 -0.048440 -0.053789 -0.060060 0.001310 0.000394 10 H -0.044155 -0.001777 0.002177 0.001362 -0.000072 0.000102 11 C -0.004449 -0.000015 0.000177 -0.074915 0.000059 0.002039 12 H 0.000110 0.000001 -0.000016 0.000305 0.001579 -0.000002 13 H -0.000028 0.000000 0.000001 0.002065 0.000024 -0.000052 14 C -0.074915 0.002039 0.000059 -0.004449 0.000177 -0.000015 15 H 0.000305 -0.000002 0.001579 0.000110 -0.000016 0.000001 16 H 0.002065 -0.000052 0.000024 -0.000028 0.000001 0.000000 7 8 9 10 11 12 1 C -0.060060 0.001362 0.439604 -0.044155 -0.004449 0.000110 2 H 0.000394 0.000102 -0.048440 -0.001777 -0.000015 0.000001 3 H 0.001310 -0.000072 -0.053789 0.002177 0.000177 -0.000016 4 C 0.439604 -0.044155 -0.060060 0.001362 -0.074915 0.000305 5 H -0.053789 0.002177 0.001310 -0.000072 0.000059 0.001579 6 H -0.048440 -0.001777 0.000394 0.000102 0.002039 -0.000002 7 C 5.855100 0.420245 -0.503572 -0.039552 0.497689 -0.051954 8 H 0.420245 0.481933 -0.039552 -0.020666 -0.044348 0.001971 9 C -0.503572 -0.039552 5.855100 0.420245 -0.064104 0.001140 10 H -0.039552 -0.020666 0.420245 0.481933 0.001750 -0.000069 11 C 0.497689 -0.044348 -0.064104 0.001750 5.280786 0.396118 12 H -0.051954 0.001971 0.001140 -0.000069 0.396118 0.465575 13 H -0.049179 -0.000881 0.000878 0.000127 0.391554 -0.023695 14 C -0.064104 0.001750 0.497689 -0.044348 -0.008919 -0.000453 15 H 0.001140 -0.000069 -0.051954 0.001971 -0.000453 -0.000149 16 H 0.000878 0.000127 -0.049179 -0.000881 -0.001280 0.000004 13 14 15 16 1 C -0.000028 -0.074915 0.000305 0.002065 2 H 0.000000 0.002039 -0.000002 -0.000052 3 H 0.000001 0.000059 0.001579 0.000024 4 C 0.002065 -0.004449 0.000110 -0.000028 5 H 0.000024 0.000177 -0.000016 0.000001 6 H -0.000052 -0.000015 0.000001 0.000000 7 C -0.049179 -0.064104 0.001140 0.000878 8 H -0.000881 0.001750 -0.000069 0.000127 9 C 0.000878 0.497689 -0.051954 -0.049179 10 H 0.000127 -0.044348 0.001971 -0.000881 11 C 0.391554 -0.008919 -0.000453 -0.001280 12 H -0.023695 -0.000453 -0.000149 0.000004 13 H 0.464630 -0.001280 0.000004 -0.000125 14 C -0.001280 5.280786 0.396118 0.391554 15 H 0.000004 0.396118 0.465575 -0.023695 16 H -0.000125 0.391554 -0.023695 0.464630 Mulliken charges: 1 1 C -0.372178 2 H 0.214345 3 H 0.207888 4 C -0.372178 5 H 0.207888 6 H 0.214345 7 C -0.345711 8 H 0.241855 9 C -0.345711 10 H 0.241855 11 C -0.371690 12 H 0.209534 13 H 0.215957 14 C -0.371690 15 H 0.209534 16 H 0.215957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050055 4 C 0.050055 7 C -0.103857 9 C -0.103857 11 C 0.053801 14 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= 2.286553499952D+02 E-N=-9.952591823209D+02 KE= 2.310944670172D+02 Symmetry A' KE= 1.150306460267D+02 Symmetry A" KE= 1.160638209906D+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 -0.002601538 -0.028367027 -0.011748274 2 1 -0.016097275 -0.003779855 0.009262228 3 1 -0.005433362 -0.006055340 0.004316643 4 6 -0.002539912 -0.028347793 -0.011808034 5 1 0.005862631 -0.002529746 -0.006637162 6 1 0.009674996 0.004263932 -0.015729328 7 6 -0.092189857 -0.061601398 0.125868599 8 1 -0.031880818 -0.012352029 0.041906089 9 6 0.136957552 0.009917833 -0.096337280 10 1 0.043077194 0.011043126 -0.030781231 11 6 -0.032179094 0.049430176 0.007015881 12 1 0.003182154 0.003936302 -0.005821942 13 1 0.009330637 0.006395506 -0.008015307 14 6 -0.009060610 0.056645689 -0.015402279 15 1 -0.006687868 0.000855768 0.003749089 16 1 -0.009414831 0.000544855 0.010162308 ------------------------------------------------------------------- Cartesian Forces: Max 0.136957552 RMS 0.038856020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105135432 RMS 0.031819384 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: D4 D38 D39 D41 D42 1 0.22669 0.22560 0.22333 0.22333 0.22106 D5 D1 D2 D6 D7 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 -0.00421 -0.00421 -0.01840 0.05655 2 R2 -0.00350 -0.00350 0.00000 0.01811 3 R3 0.57842 0.57842 0.02525 0.01925 4 R4 -0.06664 -0.06664 0.00000 0.01925 5 R5 -0.00350 -0.00350 0.00000 0.03304 6 R6 -0.00421 -0.00421 0.06481 0.03358 7 R7 -0.06664 -0.06664 0.00000 0.03873 8 R8 0.00000 0.00000 0.06597 0.04297 9 R9 0.06663 0.06663 0.00974 0.05171 10 R10 0.00000 0.00000 0.00000 0.05189 11 R11 0.06663 0.06663 0.00000 0.05214 12 R12 0.00350 0.00350 -0.00340 0.05317 13 R13 0.00421 0.00421 0.00000 0.00753 14 R14 -0.57842 -0.57842 -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 0.02870 0.02870 -0.00333 0.07683 18 A2 -0.03848 -0.03848 0.00000 0.08000 19 A3 0.03854 0.03854 -0.00125 0.08241 20 A4 -0.00913 -0.00913 0.00312 0.08803 21 A5 0.02994 0.02994 0.00000 0.08816 22 A6 -0.11278 -0.11278 0.00000 0.10244 23 A7 -0.00913 -0.00913 -0.07512 0.10367 24 A8 -0.03848 -0.03848 0.00000 0.12375 25 A9 -0.11278 -0.11278 0.00049 0.15991 26 A10 0.02870 0.02870 0.00000 0.15999 27 A11 0.02994 0.02994 0.00000 0.17496 28 A12 0.03854 0.03854 0.05037 0.21965 29 A13 0.01323 0.01323 -0.00077 0.36028 30 A14 0.00007 0.00007 0.00000 0.36030 31 A15 -0.01329 -0.01329 -0.00384 0.36030 32 A16 0.01323 0.01323 0.00000 0.36030 33 A17 0.00007 0.00007 0.00068 0.36056 34 A18 -0.01329 -0.01329 0.00000 0.36058 35 A19 -0.02509 -0.02509 -0.00454 0.36058 36 A20 -0.01869 -0.01869 0.00000 0.36058 37 A21 0.11297 0.11297 -0.00403 0.36369 38 A22 -0.02088 -0.02088 -0.01647 0.36369 39 A23 0.00806 0.00806 0.00000 0.38791 40 A24 0.03633 0.03633 0.00000 0.41461 41 A25 0.11297 0.11297 -0.00950 0.42611 42 A26 -0.02509 -0.02509 -0.06475 0.43756 43 A27 -0.01869 -0.01869 0.000001000.00000 44 A28 0.00806 0.00806 0.000001000.00000 45 A29 0.03633 0.03633 0.000001000.00000 46 A30 -0.02088 -0.02088 0.000001000.00000 47 D1 -0.00463 -0.00463 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00220 0.00220 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00463 0.00463 0.000001000.00000 52 D6 0.00683 0.00683 0.000001000.00000 53 D7 -0.00683 -0.00683 0.000001000.00000 54 D8 -0.00220 -0.00220 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16353 0.16353 0.000001000.00000 57 D11 0.16325 0.16325 0.000001000.00000 58 D12 -0.01251 -0.01251 0.000001000.00000 59 D13 -0.01278 -0.01278 0.000001000.00000 60 D14 0.05726 0.05726 0.000001000.00000 61 D15 0.05698 0.05698 0.000001000.00000 62 D16 -0.05726 -0.05726 0.000001000.00000 63 D17 -0.05698 -0.05698 0.000001000.00000 64 D18 0.01251 0.01251 0.000001000.00000 65 D19 0.01278 0.01278 0.000001000.00000 66 D20 -0.16353 -0.16353 0.000001000.00000 67 D21 -0.16325 -0.16325 0.000001000.00000 68 D22 0.01426 0.01426 0.000001000.00000 69 D23 -0.16712 -0.16712 0.000001000.00000 70 D24 -0.05675 -0.05675 0.000001000.00000 71 D25 0.01470 0.01470 0.000001000.00000 72 D26 -0.16668 -0.16668 0.000001000.00000 73 D27 -0.05631 -0.05631 0.000001000.00000 74 D28 0.05675 0.05675 0.000001000.00000 75 D29 -0.01426 -0.01426 0.000001000.00000 76 D30 0.16712 0.16712 0.000001000.00000 77 D31 0.05631 0.05631 0.000001000.00000 78 D32 -0.01470 -0.01470 0.000001000.00000 79 D33 0.16668 0.16668 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01212 0.01212 0.000001000.00000 82 D36 0.01071 0.01071 0.000001000.00000 83 D37 -0.01212 -0.01212 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00141 -0.00141 0.000001000.00000 86 D40 -0.01071 -0.01071 0.000001000.00000 87 D41 0.00141 0.00141 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=6.201612159D-02 Lambda=-1.07811399D-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)= 0.03353759 RMS(Int)= 0.00288712 Iteration 2 RMS(Cart)= 0.00407701 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 1.01D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R2 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R3 4.48226 0.08149 0.00000 0.22733 0.22740 4.70966 R4 2.67362 -0.05025 0.00000 -0.02750 -0.02751 2.64611 R5 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R6 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R7 2.67362 -0.05025 0.00000 -0.02750 -0.02751 2.64611 R8 2.03509 -0.02398 0.00000 -0.00257 -0.00257 2.03252 R9 2.66451 -0.07806 0.00000 0.01560 0.01560 2.68012 R10 2.03509 -0.02398 0.00000 -0.00257 -0.00257 2.03252 R11 2.66451 -0.07806 0.00000 0.01560 0.01560 2.68012 R12 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04106 R13 2.03990 -0.00529 0.00000 0.00087 0.00087 2.04077 R14 4.54840 0.10514 0.00000 -0.16478 -0.16485 4.38355 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 1.94602 0.01426 0.00000 0.01219 0.01175 1.95777 A2 1.90807 0.00815 0.00000 -0.01193 -0.01180 1.89627 A3 2.09471 -0.00829 0.00000 0.01174 0.01119 2.10590 A4 1.91813 -0.04770 0.00000 -0.01381 -0.01367 1.90447 A5 2.07552 -0.00937 0.00000 0.00830 0.00770 2.08323 A6 1.43911 0.04243 0.00000 -0.02782 -0.02785 1.41127 A7 1.91813 -0.04770 0.00000 -0.01381 -0.01367 1.90447 A8 1.90807 0.00815 0.00000 -0.01193 -0.01180 1.89627 A9 1.43911 0.04243 0.00000 -0.02782 -0.02785 1.41127 A10 1.94602 0.01426 0.00000 0.01219 0.01175 1.95777 A11 2.07552 -0.00937 0.00000 0.00830 0.00770 2.08323 A12 2.09471 -0.00829 0.00000 0.01174 0.01119 2.10590 A13 2.05160 -0.02302 0.00000 0.00163 0.00161 2.05321 A14 2.17845 0.04640 0.00000 0.00589 0.00590 2.18435 A15 2.05308 -0.02363 0.00000 -0.00760 -0.00761 2.04546 A16 2.05160 -0.02302 0.00000 0.00163 0.00161 2.05321 A17 2.17845 0.04640 0.00000 0.00589 0.00590 2.18435 A18 2.05308 -0.02363 0.00000 -0.00760 -0.00761 2.04546 A19 2.09076 -0.00643 0.00000 -0.00996 -0.01034 2.08043 A20 2.10964 -0.00266 0.00000 -0.00718 -0.00830 2.10134 A21 1.42613 0.03641 0.00000 0.04861 0.04852 1.47465 A22 2.00912 0.00783 0.00000 -0.00599 -0.00636 2.00276 A23 1.92473 -0.04803 0.00000 -0.00799 -0.00790 1.91683 A24 1.72729 0.01322 0.00000 0.01540 0.01574 1.74303 A25 1.42613 0.03641 0.00000 0.04861 0.04852 1.47465 A26 2.09076 -0.00643 0.00000 -0.00996 -0.01034 2.08043 A27 2.10964 -0.00266 0.00000 -0.00718 -0.00830 2.10134 A28 1.92473 -0.04803 0.00000 -0.00799 -0.00790 1.91683 A29 1.72729 0.01322 0.00000 0.01540 0.01574 1.74303 A30 2.00912 0.00783 0.00000 -0.00599 -0.00636 2.00276 D1 -2.14120 0.00785 0.00000 0.00159 0.00172 -2.13949 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.08096 0.00547 0.00000 0.00281 0.00285 2.08382 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.14120 -0.00785 0.00000 -0.00159 -0.00172 2.13949 D6 -2.06102 -0.00238 0.00000 0.00121 0.00114 -2.05988 D7 2.06102 0.00238 0.00000 -0.00121 -0.00114 2.05988 D8 -2.08096 -0.00547 0.00000 -0.00281 -0.00285 -2.08382 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.59858 0.00318 0.00000 0.05917 0.05931 -0.53927 D11 2.55486 0.02980 0.00000 0.06722 0.06740 2.62226 D12 -3.10125 0.00402 0.00000 -0.00014 -0.00032 -3.10157 D13 0.05219 0.03063 0.00000 0.00791 0.00777 0.05996 D14 1.28634 0.03615 0.00000 0.03024 0.03014 1.31649 D15 -1.84340 0.06277 0.00000 0.03829 0.03823 -1.80517 D16 -1.28634 -0.03615 0.00000 -0.03024 -0.03014 -1.31649 D17 1.84340 -0.06277 0.00000 -0.03829 -0.03823 1.80517 D18 3.10125 -0.00402 0.00000 0.00014 0.00032 3.10157 D19 -0.05219 -0.03063 0.00000 -0.00791 -0.00777 -0.05996 D20 0.59858 -0.00318 0.00000 -0.05917 -0.05931 0.53927 D21 -2.55486 -0.02980 0.00000 -0.06722 -0.06740 -2.62226 D22 0.05986 0.03013 0.00000 0.01715 0.01703 0.07690 D23 2.77898 0.02852 0.00000 -0.04737 -0.04716 2.73182 D24 -1.83686 0.06555 0.00000 -0.00023 -0.00018 -1.83704 D25 -3.09359 0.00350 0.00000 0.00915 0.00903 -3.08455 D26 -0.37447 0.00189 0.00000 -0.05537 -0.05516 -0.42963 D27 1.29288 0.03892 0.00000 -0.00822 -0.00818 1.28469 D28 1.83686 -0.06555 0.00000 0.00023 0.00018 1.83704 D29 -0.05986 -0.03013 0.00000 -0.01715 -0.01703 -0.07690 D30 -2.77898 -0.02852 0.00000 0.04737 0.04716 -2.73182 D31 -1.29288 -0.03892 0.00000 0.00822 0.00818 -1.28469 D32 3.09359 -0.00350 0.00000 -0.00915 -0.00903 3.08455 D33 0.37447 -0.00189 0.00000 0.05537 0.05516 0.42963 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.07310 0.00381 0.00000 0.00569 0.00547 2.07856 D36 -2.09669 0.00015 0.00000 0.00371 0.00321 -2.09348 D37 -2.07310 -0.00381 0.00000 -0.00569 -0.00547 -2.07856 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.11340 -0.00366 0.00000 -0.00198 -0.00225 2.11114 D40 2.09669 -0.00015 0.00000 -0.00371 -0.00321 2.09348 D41 -2.11340 0.00366 0.00000 0.00198 0.00225 -2.11114 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.105135 0.000450 NO RMS Force 0.031819 0.000300 NO Maximum Displacement 0.090146 0.001800 NO RMS Displacement 0.036408 0.001200 NO Predicted change in Energy=-1.206980D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796263 0.183671 -0.965351 2 1 0 0.555281 1.133487 -1.415814 3 1 0 1.762600 0.194024 -0.485662 4 6 0 -0.949623 -0.361238 0.727647 5 1 0 -0.478353 -0.505400 1.687406 6 1 0 -1.673769 0.437778 0.745712 7 6 0 -1.117815 -1.458153 -0.126299 8 1 0 -1.624618 -1.290490 -1.060042 9 6 0 0.316425 -1.010512 -1.517092 10 1 0 -0.633008 -0.980999 -2.021614 11 6 0 -0.651942 -2.772676 0.131462 12 1 0 -0.185986 -2.989775 1.081371 13 1 0 -1.116767 -3.621098 -0.348505 14 6 0 0.973054 -2.265498 -1.444308 15 1 0 1.952261 -2.322407 -0.992101 16 1 0 0.767534 -3.032988 -2.175725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078490 0.000000 3 H 1.078896 1.790361 0.000000 4 C 2.492245 3.015521 3.022679 0.000000 5 H 3.022679 3.658460 3.198952 1.078896 0.000000 6 H 3.015521 3.181960 3.658460 1.078490 1.790361 7 C 2.657684 3.343456 3.340003 1.400262 2.146200 8 H 2.835980 3.279360 3.742585 2.124844 3.078760 9 C 1.400262 2.159639 2.146200 2.657684 3.340003 10 H 2.124844 2.500015 3.078760 2.835980 3.742585 11 C 3.469911 4.371449 3.874553 2.501816 2.755292 12 H 3.901877 4.877162 4.048353 2.759977 2.573883 13 H 4.303074 5.151793 4.781707 3.436965 3.776252 14 C 2.501816 3.424682 2.755292 3.469911 3.874553 15 H 2.759977 3.751572 2.573883 3.901877 4.048353 16 H 3.436965 4.240523 3.776252 4.303074 4.781707 6 7 8 9 10 6 H 0.000000 7 C 2.159639 0.000000 8 H 2.500015 1.075564 0.000000 9 C 3.343456 2.047372 2.013686 0.000000 10 H 3.279360 2.013686 1.415520 1.075564 0.000000 11 C 3.424682 1.418256 2.136038 2.600132 2.801108 12 H 3.751572 2.161629 3.089156 3.304832 3.723376 13 H 4.240523 2.174329 2.489163 3.199187 3.162822 14 C 4.371449 2.600132 2.801108 1.418256 2.136038 15 H 4.877162 3.304832 3.723376 2.161629 3.089156 16 H 5.151793 3.199187 3.162822 2.174329 2.489163 11 12 13 14 15 11 C 0.000000 12 H 1.080081 0.000000 13 H 1.079931 1.819194 0.000000 14 C 2.319675 2.871760 2.721358 0.000000 15 H 2.871760 3.052338 3.394075 1.080081 0.000000 16 H 2.721358 3.394075 2.689832 1.079931 1.819194 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 -0.387347 -1.202047 1.246123 2 1 0 -1.277666 -1.703591 1.590980 3 1 0 0.512533 -1.680978 1.599476 4 6 0 -0.387347 -1.202047 -1.246123 5 1 0 0.512533 -1.680978 -1.599476 6 1 0 -1.277666 -1.703591 -1.590980 7 6 0 -0.387347 0.180435 -1.023686 8 1 0 -1.309520 0.634995 -0.707760 9 6 0 -0.387347 0.180435 1.023686 10 1 0 -1.309520 0.634995 0.707760 11 6 0 0.740528 1.029440 -1.159838 12 1 0 1.669201 0.617199 -1.526169 13 1 0 0.610443 2.085411 -1.344916 14 6 0 0.740528 1.029440 1.159838 15 1 0 1.669201 0.617199 1.526169 16 1 0 0.610443 2.085411 1.344916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3272551 3.8478321 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 227.9474902020 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: "H:\Transition structures experiment\OTCABTS(e)twist.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.461894431 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 0.010987443 -0.042260653 -0.042154480 2 1 -0.018177304 -0.002515749 0.012400818 3 1 -0.005036524 -0.005132748 0.005179603 4 6 -0.026971154 -0.054107916 -0.005345757 5 1 0.006408683 -0.001560583 -0.005918896 6 1 0.012236376 0.006976669 -0.017091544 7 6 -0.084727099 -0.015544028 0.120638448 8 1 -0.026604798 -0.010445456 0.033689032 9 6 0.118009303 0.047732059 -0.075956489 10 1 0.034770335 0.008710345 -0.025826873 11 6 0.004904807 0.030169724 -0.010866423 12 1 0.001639473 0.003761849 -0.005506747 13 1 0.005257962 0.007086868 -0.005009622 14 6 -0.019493080 0.022554896 0.012792382 15 1 -0.006363017 0.001264191 0.002253325 16 1 -0.006841407 0.003310533 0.006723221 ------------------------------------------------------------------- Cartesian Forces: Max 0.120638448 RMS 0.034988710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089662802 RMS 0.027213757 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 0.36036 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: R14 R3 D23 D30 D26 1 0.57165 -0.56959 0.17238 -0.17238 0.17223 D33 D11 D21 D10 D20 1 -0.17223 -0.17159 0.17159 -0.17147 0.17147 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00412 0.00412 -0.02680 -0.15694 2 R2 -0.00342 0.00342 0.00000 0.00741 3 R3 0.56959 -0.56959 0.00000 0.01817 4 R4 -0.06567 0.06567 0.00000 0.01925 5 R5 -0.00342 0.00342 0.00908 0.01996 6 R6 -0.00412 0.00412 0.00000 0.03308 7 R7 -0.06567 0.06567 -0.02185 0.03659 8 R8 0.00008 -0.00008 0.00000 0.03956 9 R9 0.06597 -0.06597 0.02187 0.05036 10 R10 0.00008 -0.00008 0.00000 0.05042 11 R11 0.06597 -0.06597 0.05635 0.05211 12 R12 0.00345 -0.00345 0.00000 0.05465 13 R13 0.00415 -0.00415 0.02800 0.05559 14 R14 -0.57165 0.57165 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 0.02888 -0.02888 -0.00517 0.07767 18 A2 -0.04508 0.04508 0.00000 0.07940 19 A3 0.03473 -0.03473 -0.00462 0.08147 20 A4 -0.00753 0.00753 -0.00318 0.08522 21 A5 0.02687 -0.02687 0.00000 0.08683 22 A6 -0.11154 0.11154 0.00000 0.10272 23 A7 -0.00753 0.00753 -0.07456 0.10900 24 A8 -0.04508 0.04508 0.00000 0.12307 25 A9 -0.11154 0.11154 0.00113 0.15977 26 A10 0.02888 -0.02888 0.00000 0.15997 27 A11 0.02687 -0.02687 0.00000 0.17544 28 A12 0.03473 -0.03473 0.04064 0.21753 29 A13 0.01326 -0.01326 0.00171 0.35959 30 A14 -0.00041 0.00041 0.00000 0.36030 31 A15 -0.01285 0.01285 0.00000 0.36030 32 A16 0.01326 -0.01326 -0.00314 0.36030 33 A17 -0.00041 0.00041 -0.00095 0.36036 34 A18 -0.01285 0.01285 -0.00150 0.36056 35 A19 -0.02794 0.02794 0.00000 0.36058 36 A20 -0.02453 0.02453 0.00000 0.36058 37 A21 0.11095 -0.11095 -0.00599 0.36076 38 A22 -0.02495 0.02495 0.00000 0.36369 39 A23 0.00866 -0.00866 -0.02028 0.37020 40 A24 0.04452 -0.04452 0.00000 0.38898 41 A25 0.11095 -0.11095 0.00000 0.41449 42 A26 -0.02794 0.02794 -0.05810 0.43651 43 A27 -0.02453 0.02453 0.000001000.00000 44 A28 0.00866 -0.00866 0.000001000.00000 45 A29 0.04452 -0.04452 0.000001000.00000 46 A30 -0.02495 0.02495 0.000001000.00000 47 D1 -0.00251 0.00251 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00332 -0.00332 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00251 -0.00251 0.000001000.00000 52 D6 0.00583 -0.00583 0.000001000.00000 53 D7 -0.00583 0.00583 0.000001000.00000 54 D8 -0.00332 0.00332 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.17147 -0.17147 0.000001000.00000 57 D11 0.17159 -0.17159 0.000001000.00000 58 D12 -0.01308 0.01308 0.000001000.00000 59 D13 -0.01295 0.01295 0.000001000.00000 60 D14 0.05563 -0.05563 0.000001000.00000 61 D15 0.05575 -0.05575 0.000001000.00000 62 D16 -0.05563 0.05563 0.000001000.00000 63 D17 -0.05575 0.05575 0.000001000.00000 64 D18 0.01308 -0.01308 0.000001000.00000 65 D19 0.01295 -0.01295 0.000001000.00000 66 D20 -0.17147 0.17147 0.000001000.00000 67 D21 -0.17159 0.17159 0.000001000.00000 68 D22 0.01303 -0.01303 0.000001000.00000 69 D23 -0.17238 0.17238 0.000001000.00000 70 D24 -0.05624 0.05624 0.000001000.00000 71 D25 0.01318 -0.01318 0.000001000.00000 72 D26 -0.17223 0.17223 0.000001000.00000 73 D27 -0.05609 0.05609 0.000001000.00000 74 D28 0.05624 -0.05624 0.000001000.00000 75 D29 -0.01303 0.01303 0.000001000.00000 76 D30 0.17238 -0.17238 0.000001000.00000 77 D31 0.05609 -0.05609 0.000001000.00000 78 D32 -0.01318 0.01318 0.000001000.00000 79 D33 0.17223 -0.17223 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01080 -0.01080 0.000001000.00000 82 D36 0.00929 -0.00929 0.000001000.00000 83 D37 -0.01080 0.01080 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00151 0.00151 0.000001000.00000 86 D40 -0.00929 0.00929 0.000001000.00000 87 D41 0.00151 -0.00151 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.449480232D-03 Lambda=-8.09120811D-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)= 0.06941512 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 1.15D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R2 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R3 4.70966 0.08966 0.00000 0.09723 0.09722 4.80688 R4 2.64611 -0.07068 0.00000 -0.03158 -0.03158 2.61453 R5 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R6 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R7 2.64611 -0.07068 0.00000 -0.03158 -0.03158 2.61453 R8 2.03252 -0.01834 0.00000 -0.01172 -0.01172 2.02081 R9 2.68012 -0.04420 0.00000 -0.03197 -0.03197 2.64815 R10 2.03252 -0.01834 0.00000 -0.01172 -0.01172 2.02081 R11 2.68012 -0.04420 0.00000 -0.03197 -0.03197 2.64815 R12 2.04106 -0.00489 0.00000 -0.00355 -0.00355 2.03751 R13 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 R14 4.38355 0.06430 0.00000 0.21766 0.21766 4.60121 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 1.95777 0.01197 0.00000 0.00846 0.00808 1.96584 A2 1.89627 0.00716 0.00000 0.01047 0.01091 1.90718 A3 2.10590 -0.00472 0.00000 -0.00999 -0.01094 2.09496 A4 1.90447 -0.04110 0.00000 -0.05519 -0.05513 1.84934 A5 2.08323 -0.00612 0.00000 -0.01092 -0.00972 2.07350 A6 1.41127 0.02963 0.00000 0.06548 0.06481 1.47608 A7 1.90447 -0.04110 0.00000 -0.05519 -0.05513 1.84934 A8 1.89627 0.00716 0.00000 0.01047 0.01091 1.90718 A9 1.41127 0.02963 0.00000 0.06548 0.06481 1.47608 A10 1.95777 0.01197 0.00000 0.00846 0.00808 1.96584 A11 2.08323 -0.00612 0.00000 -0.01092 -0.00972 2.07350 A12 2.10590 -0.00472 0.00000 -0.00999 -0.01094 2.09496 A13 2.05321 -0.01913 0.00000 -0.01649 -0.01683 2.03638 A14 2.18435 0.03573 0.00000 0.02624 0.02610 2.21045 A15 2.04546 -0.01698 0.00000 -0.01049 -0.01085 2.03462 A16 2.05321 -0.01913 0.00000 -0.01649 -0.01683 2.03638 A17 2.18435 0.03573 0.00000 0.02624 0.02610 2.21045 A18 2.04546 -0.01698 0.00000 -0.01049 -0.01085 2.03462 A19 2.08043 -0.00644 0.00000 -0.00531 -0.00449 2.07594 A20 2.10134 -0.00434 0.00000 -0.00256 -0.00293 2.09841 A21 1.47465 0.03639 0.00000 0.04229 0.04158 1.51623 A22 2.00276 0.00756 0.00000 0.01024 0.00993 2.01269 A23 1.91683 -0.04089 0.00000 -0.05621 -0.05611 1.86072 A24 1.74303 0.00998 0.00000 0.00754 0.00783 1.75086 A25 1.47465 0.03639 0.00000 0.04229 0.04158 1.51623 A26 2.08043 -0.00644 0.00000 -0.00531 -0.00449 2.07594 A27 2.10134 -0.00434 0.00000 -0.00256 -0.00293 2.09841 A28 1.91683 -0.04089 0.00000 -0.05621 -0.05611 1.86072 A29 1.74303 0.00998 0.00000 0.00754 0.00783 1.75086 A30 2.00276 0.00756 0.00000 0.01024 0.00993 2.01269 D1 -2.13949 0.00638 0.00000 0.01738 0.01710 -2.12239 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.08382 0.00384 0.00000 0.00895 0.00986 2.09367 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.13949 -0.00638 0.00000 -0.01738 -0.01710 2.12239 D6 -2.05988 -0.00253 0.00000 -0.00843 -0.00724 -2.06713 D7 2.05988 0.00253 0.00000 0.00843 0.00724 2.06713 D8 -2.08382 -0.00384 0.00000 -0.00895 -0.00986 -2.09367 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.53927 0.00752 0.00000 -0.00044 -0.00019 -0.53946 D11 2.62226 0.03160 0.00000 0.04531 0.04566 2.66792 D12 -3.10157 0.00152 0.00000 0.02098 0.02084 -3.08073 D13 0.05996 0.02560 0.00000 0.06673 0.06669 0.12665 D14 1.31649 0.03272 0.00000 0.04903 0.04909 1.36558 D15 -1.80517 0.05680 0.00000 0.09478 0.09495 -1.71022 D16 -1.31649 -0.03272 0.00000 -0.04903 -0.04909 -1.36558 D17 1.80517 -0.05680 0.00000 -0.09478 -0.09495 1.71022 D18 3.10157 -0.00152 0.00000 -0.02098 -0.02084 3.08073 D19 -0.05996 -0.02560 0.00000 -0.06673 -0.06669 -0.12665 D20 0.53927 -0.00752 0.00000 0.00044 0.00019 0.53946 D21 -2.62226 -0.03160 0.00000 -0.04531 -0.04566 -2.66792 D22 0.07690 0.02704 0.00000 0.06516 0.06523 0.14213 D23 2.73182 0.02165 0.00000 0.07341 0.07373 2.80554 D24 -1.83704 0.05434 0.00000 0.10666 0.10687 -1.73017 D25 -3.08455 0.00303 0.00000 0.01953 0.01935 -3.06520 D26 -0.42963 -0.00236 0.00000 0.02778 0.02785 -0.40178 D27 1.28469 0.03033 0.00000 0.06103 0.06099 1.34569 D28 1.83704 -0.05434 0.00000 -0.10666 -0.10687 1.73017 D29 -0.07690 -0.02704 0.00000 -0.06516 -0.06523 -0.14213 D30 -2.73182 -0.02165 0.00000 -0.07341 -0.07373 -2.80554 D31 -1.28469 -0.03033 0.00000 -0.06103 -0.06099 -1.34569 D32 3.08455 -0.00303 0.00000 -0.01953 -0.01935 3.06520 D33 0.42963 0.00236 0.00000 -0.02778 -0.02785 0.40178 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.07856 0.00250 0.00000 0.00444 0.00371 2.08227 D36 -2.09348 -0.00076 0.00000 -0.00346 -0.00388 -2.09736 D37 -2.07856 -0.00250 0.00000 -0.00444 -0.00371 -2.08227 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.11114 -0.00326 0.00000 -0.00790 -0.00758 2.10356 D40 2.09348 0.00076 0.00000 0.00346 0.00388 2.09736 D41 -2.11114 0.00326 0.00000 0.00790 0.00758 -2.10356 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.089663 0.000450 NO RMS Force 0.027214 0.000300 NO Maximum Displacement 0.272756 0.001800 NO RMS Displacement 0.071351 0.001200 NO Predicted change in Energy=-9.045487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811254 0.184077 -0.987629 2 1 0 0.583556 1.135325 -1.439886 3 1 0 1.748763 0.191650 -0.454859 4 6 0 -0.970673 -0.372081 0.740318 5 1 0 -0.448566 -0.494158 1.675906 6 1 0 -1.696719 0.423628 0.771313 7 6 0 -1.198617 -1.487205 -0.046287 8 1 0 -1.768955 -1.337042 -0.938310 9 6 0 0.399979 -0.988267 -1.596457 10 1 0 -0.505563 -0.942724 -2.163430 11 6 0 -0.697462 -2.778287 0.167494 12 1 0 -0.178278 -2.990621 1.088299 13 1 0 -1.165388 -3.626967 -0.304065 14 6 0 1.008223 -2.245926 -1.486520 15 1 0 1.959256 -2.323475 -0.984483 16 1 0 0.810727 -3.010202 -2.220318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077616 0.000000 3 H 1.078343 1.794020 0.000000 4 C 2.543693 3.072652 3.023503 0.000000 5 H 3.023503 3.664513 3.136677 1.078343 0.000000 6 H 3.072652 3.255083 3.664513 1.077616 1.794020 7 C 2.778289 3.463514 3.416509 1.383550 2.124775 8 H 2.995615 3.449418 3.865871 2.094325 3.047623 9 C 1.383550 2.137255 2.124775 2.778289 3.416509 10 H 2.094325 2.455196 3.047623 2.995615 3.865871 11 C 3.519394 4.420525 3.897674 2.488494 2.748545 12 H 3.920122 4.898525 4.027614 2.757849 2.578888 13 H 4.347233 5.198878 4.805918 3.423877 3.774733 14 C 2.488494 3.408133 2.748545 3.519394 3.897674 15 H 2.757849 3.750099 2.578888 3.920122 4.027614 16 H 3.423877 4.224461 3.774733 4.347233 4.805918 6 7 8 9 10 6 H 0.000000 7 C 2.137255 0.000000 8 H 2.455196 1.069364 0.000000 9 C 3.463514 2.281990 2.293268 0.000000 10 H 3.449418 2.293268 1.803486 1.069364 0.000000 11 C 3.408133 1.401339 2.109049 2.742275 2.973099 12 H 3.750099 2.142110 3.061326 3.398782 3.856778 13 H 4.224461 2.155489 2.451595 3.329173 3.331331 14 C 4.420525 2.742275 2.973099 1.401339 2.109049 15 H 4.898525 3.398782 3.856778 2.142110 3.061326 16 H 5.198878 3.329173 3.331331 2.155489 2.451595 11 12 13 14 15 11 C 0.000000 12 H 1.078202 0.000000 13 H 1.077767 1.821538 0.000000 14 C 2.434858 2.931220 2.833737 0.000000 15 H 2.931220 3.051321 3.453326 1.078202 0.000000 16 H 2.833737 3.453326 2.820897 1.077767 1.821538 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 -0.383429 -1.197380 1.271847 2 1 0 -1.264736 -1.705353 1.627542 3 1 0 0.528250 -1.691098 1.568339 4 6 0 -0.383429 -1.197380 -1.271847 5 1 0 0.528250 -1.691098 -1.568339 6 1 0 -1.264736 -1.705353 -1.627542 7 6 0 -0.383429 0.179967 -1.140995 8 1 0 -1.318918 0.639486 -0.901743 9 6 0 -0.383429 0.179967 1.140995 10 1 0 -1.318918 0.639486 0.901743 11 6 0 0.729957 1.027482 -1.217429 12 1 0 1.678069 0.616879 -1.525661 13 1 0 0.598737 2.079673 -1.410448 14 6 0 0.729957 1.027482 1.217429 15 1 0 1.678069 0.616879 1.525661 16 1 0 0.598737 2.079673 1.410448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3569749 3.5255018 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 224.6978637368 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: "H:\Transition structures experiment\OTCABTS(e)twist.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.525275429 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 0.009903441 -0.024855712 -0.018281024 2 1 -0.016284354 -0.001908628 0.011044698 3 1 -0.004708214 -0.002769692 0.005296432 4 6 -0.009601417 -0.030943376 0.000632977 5 1 0.005802083 0.000510678 -0.004895478 6 1 0.010794778 0.006543043 -0.015214130 7 6 -0.040802012 -0.017934344 0.062484627 8 1 -0.012671001 -0.003540106 0.007571384 9 6 0.064207504 0.014840191 -0.039343851 10 1 0.008055765 0.002928928 -0.012527510 11 6 0.003317652 0.028133140 -0.007095097 12 1 0.002660233 0.001404347 -0.004658748 13 1 0.006246117 0.005135732 -0.005609606 14 6 -0.015309271 0.022319489 0.010967563 15 1 -0.004814859 -0.000928706 0.002589903 16 1 -0.006796446 0.001065016 0.007037860 ------------------------------------------------------------------- Cartesian Forces: Max 0.064207504 RMS 0.018930131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031966900 RMS 0.012379496 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: R14 R3 D23 D30 D26 1 0.57562 -0.57274 0.17045 -0.17045 0.16973 D33 D11 D21 D10 D20 1 -0.16973 -0.16796 0.16796 -0.16782 0.16782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00414 0.00414 -0.01174 -0.17294 2 R2 -0.00344 0.00344 0.00000 0.00680 3 R3 0.57274 -0.57274 0.00000 0.01823 4 R4 -0.06577 0.06577 0.00000 0.01931 5 R5 -0.00344 0.00344 0.00043 0.02045 6 R6 -0.00414 0.00414 -0.01805 0.02900 7 R7 -0.06577 0.06577 0.00000 0.03276 8 R8 0.00011 -0.00011 0.00000 0.04364 9 R9 0.06623 -0.06623 0.01135 0.05173 10 R10 0.00011 -0.00011 0.00000 0.05445 11 R11 0.06623 -0.06623 -0.00451 0.05676 12 R12 0.00348 -0.00348 0.00000 0.05709 13 R13 0.00419 -0.00419 -0.00199 0.05995 14 R14 -0.57562 0.57562 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 0.02825 -0.02825 0.00420 0.07891 18 A2 -0.04525 0.04525 -0.00282 0.07925 19 A3 0.04001 -0.04001 -0.00049 0.08267 20 A4 -0.00766 0.00766 0.00000 0.08320 21 A5 0.02609 -0.02609 -0.00826 0.08466 22 A6 -0.11161 0.11161 0.00000 0.10232 23 A7 -0.00766 0.00766 0.00000 0.12239 24 A8 -0.04525 0.04525 0.00855 0.15915 25 A9 -0.11161 0.11161 0.00000 0.15967 26 A10 0.02825 -0.02825 -0.01931 0.16156 27 A11 0.02609 -0.02609 0.00000 0.17758 28 A12 0.04001 -0.04001 0.01441 0.32413 29 A13 0.01315 -0.01315 -0.00254 0.36013 30 A14 -0.00042 0.00042 -0.00166 0.36029 31 A15 -0.01271 0.01271 0.00000 0.36030 32 A16 0.01315 -0.01315 0.00000 0.36030 33 A17 -0.00042 0.00042 -0.00231 0.36050 34 A18 -0.01271 0.01271 0.00059 0.36056 35 A19 -0.02549 0.02549 0.00000 0.36058 36 A20 -0.02731 0.02731 0.00000 0.36058 37 A21 0.11100 -0.11100 0.00000 0.36369 38 A22 -0.02337 0.02337 0.00204 0.36372 39 A23 0.00833 -0.00833 0.00000 0.39221 40 A24 0.04435 -0.04435 -0.00383 0.39623 41 A25 0.11100 -0.11100 0.00000 0.41613 42 A26 -0.02549 0.02549 -0.04554 0.49772 43 A27 -0.02731 0.02731 0.000001000.00000 44 A28 0.00833 -0.00833 0.000001000.00000 45 A29 0.04435 -0.04435 0.000001000.00000 46 A30 -0.02337 0.02337 0.000001000.00000 47 D1 -0.00430 0.00430 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00055 0.00055 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00430 -0.00430 0.000001000.00000 52 D6 0.00375 -0.00375 0.000001000.00000 53 D7 -0.00375 0.00375 0.000001000.00000 54 D8 0.00055 -0.00055 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16782 -0.16782 0.000001000.00000 57 D11 0.16796 -0.16796 0.000001000.00000 58 D12 -0.01338 0.01338 0.000001000.00000 59 D13 -0.01325 0.01325 0.000001000.00000 60 D14 0.05475 -0.05475 0.000001000.00000 61 D15 0.05488 -0.05488 0.000001000.00000 62 D16 -0.05475 0.05475 0.000001000.00000 63 D17 -0.05488 0.05488 0.000001000.00000 64 D18 0.01338 -0.01338 0.000001000.00000 65 D19 0.01325 -0.01325 0.000001000.00000 66 D20 -0.16782 0.16782 0.000001000.00000 67 D21 -0.16796 0.16796 0.000001000.00000 68 D22 0.01327 -0.01327 0.000001000.00000 69 D23 -0.17045 0.17045 0.000001000.00000 70 D24 -0.05577 0.05577 0.000001000.00000 71 D25 0.01398 -0.01398 0.000001000.00000 72 D26 -0.16973 0.16973 0.000001000.00000 73 D27 -0.05506 0.05506 0.000001000.00000 74 D28 0.05577 -0.05577 0.000001000.00000 75 D29 -0.01327 0.01327 0.000001000.00000 76 D30 0.17045 -0.17045 0.000001000.00000 77 D31 0.05506 -0.05506 0.000001000.00000 78 D32 -0.01398 0.01398 0.000001000.00000 79 D33 0.16973 -0.16973 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00871 -0.00871 0.000001000.00000 82 D36 0.00604 -0.00604 0.000001000.00000 83 D37 -0.00871 0.00871 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00267 0.00267 0.000001000.00000 86 D40 -0.00604 0.00604 0.000001000.00000 87 D41 0.00267 -0.00267 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=7.930756022D-04 Lambda=-1.73998497D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05822641 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 1.21D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R2 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R3 4.80688 0.02951 0.00000 -0.09521 -0.09500 4.71188 R4 2.61453 -0.03197 0.00000 -0.02105 -0.02106 2.59347 R5 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R6 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R7 2.61453 -0.03197 0.00000 -0.02105 -0.02106 2.59347 R8 2.02081 -0.00005 0.00000 0.01794 0.01794 2.03875 R9 2.64815 -0.03128 0.00000 -0.02868 -0.02868 2.61946 R10 2.02081 -0.00005 0.00000 0.01794 0.01794 2.03875 R11 2.64815 -0.03128 0.00000 -0.02868 -0.02868 2.61946 R12 2.03751 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R13 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 R14 4.60121 0.01938 0.00000 0.00701 0.00681 4.60802 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 1.96584 0.00743 0.00000 0.01625 0.01330 1.97915 A2 1.90718 -0.00175 0.00000 -0.06335 -0.06594 1.84124 A3 2.09496 -0.00128 0.00000 0.00760 0.00815 2.10311 A4 1.84934 -0.02008 0.00000 -0.05115 -0.05239 1.79694 A5 2.07350 -0.00134 0.00000 0.00961 0.01000 2.08350 A6 1.47608 0.01240 0.00000 0.05722 0.06039 1.53647 A7 1.84934 -0.02008 0.00000 -0.05115 -0.05239 1.79694 A8 1.90718 -0.00175 0.00000 -0.06335 -0.06594 1.84124 A9 1.47608 0.01240 0.00000 0.05722 0.06039 1.53647 A10 1.96584 0.00743 0.00000 0.01625 0.01330 1.97915 A11 2.07350 -0.00134 0.00000 0.00961 0.01000 2.08350 A12 2.09496 -0.00128 0.00000 0.00760 0.00815 2.10311 A13 2.03638 -0.00173 0.00000 0.02467 0.02331 2.05969 A14 2.21045 0.00352 0.00000 -0.05204 -0.05357 2.15689 A15 2.03462 -0.00255 0.00000 0.02212 0.02090 2.05552 A16 2.03638 -0.00173 0.00000 0.02467 0.02331 2.05969 A17 2.21045 0.00352 0.00000 -0.05204 -0.05357 2.15689 A18 2.03462 -0.00255 0.00000 0.02212 0.02090 2.05552 A19 2.07594 -0.00109 0.00000 0.01057 0.01042 2.08636 A20 2.09841 -0.00199 0.00000 0.00371 0.00373 2.10214 A21 1.51623 0.01462 0.00000 0.03716 0.04041 1.55664 A22 2.01269 0.00394 0.00000 0.01222 0.01027 2.02296 A23 1.86072 -0.01933 0.00000 -0.04525 -0.04660 1.81411 A24 1.75086 0.00224 0.00000 -0.04919 -0.05083 1.70003 A25 1.51623 0.01462 0.00000 0.03716 0.04041 1.55664 A26 2.07594 -0.00109 0.00000 0.01057 0.01042 2.08636 A27 2.09841 -0.00199 0.00000 0.00371 0.00373 2.10214 A28 1.86072 -0.01933 0.00000 -0.04525 -0.04660 1.81411 A29 1.75086 0.00224 0.00000 -0.04919 -0.05083 1.70003 A30 2.01269 0.00394 0.00000 0.01222 0.01027 2.02296 D1 -2.12239 0.00387 0.00000 0.04549 0.04337 -2.07902 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09367 0.00280 0.00000 0.02222 0.02100 2.11467 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12239 -0.00387 0.00000 -0.04549 -0.04337 2.07902 D6 -2.06713 -0.00106 0.00000 -0.02327 -0.02237 -2.08949 D7 2.06713 0.00106 0.00000 0.02327 0.02237 2.08949 D8 -2.09367 -0.00280 0.00000 -0.02222 -0.02100 -2.11467 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.53946 0.00783 0.00000 0.04248 0.04215 -0.49731 D11 2.66792 0.02222 0.00000 0.14064 0.13962 2.80754 D12 -3.08073 -0.00340 0.00000 -0.02389 -0.02350 -3.10423 D13 0.12665 0.01098 0.00000 0.07428 0.07397 0.20062 D14 1.36558 0.01285 0.00000 0.00292 0.00214 1.36772 D15 -1.71022 0.02724 0.00000 0.10109 0.09961 -1.61061 D16 -1.36558 -0.01285 0.00000 -0.00292 -0.00214 -1.36772 D17 1.71022 -0.02724 0.00000 -0.10109 -0.09961 1.61061 D18 3.08073 0.00340 0.00000 0.02389 0.02350 3.10423 D19 -0.12665 -0.01098 0.00000 -0.07428 -0.07397 -0.20062 D20 0.53946 -0.00783 0.00000 -0.04248 -0.04215 0.49731 D21 -2.66792 -0.02222 0.00000 -0.14064 -0.13962 -2.80754 D22 0.14213 0.01204 0.00000 0.07958 0.07952 0.22165 D23 2.80554 0.01513 0.00000 0.14462 0.14377 2.94932 D24 -1.73017 0.02615 0.00000 0.10945 0.10875 -1.62142 D25 -3.06520 -0.00231 0.00000 -0.01841 -0.01764 -3.08284 D26 -0.40178 0.00078 0.00000 0.04662 0.04661 -0.35517 D27 1.34569 0.01180 0.00000 0.01146 0.01159 1.35728 D28 1.73017 -0.02615 0.00000 -0.10945 -0.10875 1.62142 D29 -0.14213 -0.01204 0.00000 -0.07958 -0.07952 -0.22165 D30 -2.80554 -0.01513 0.00000 -0.14462 -0.14377 -2.94932 D31 -1.34569 -0.01180 0.00000 -0.01146 -0.01159 -1.35728 D32 3.06520 0.00231 0.00000 0.01841 0.01764 3.08284 D33 0.40178 -0.00078 0.00000 -0.04662 -0.04661 0.35517 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.08227 0.00139 0.00000 0.01791 0.01736 2.09963 D36 -2.09736 -0.00069 0.00000 -0.00832 -0.00765 -2.10501 D37 -2.08227 -0.00139 0.00000 -0.01791 -0.01736 -2.09963 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.10356 -0.00208 0.00000 -0.02624 -0.02501 2.07855 D40 2.09736 0.00069 0.00000 0.00832 0.00765 2.10501 D41 -2.10356 0.00208 0.00000 0.02624 0.02501 -2.07855 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.031967 0.000450 NO RMS Force 0.012379 0.000300 NO Maximum Displacement 0.186120 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 0.796343 0.149312 -0.977191 2 1 0 0.541612 1.125981 -1.348488 3 1 0 1.705969 0.134956 -0.399486 4 6 0 -0.950365 -0.395854 0.716604 5 1 0 -0.379290 -0.515875 1.622604 6 1 0 -1.607645 0.455176 0.735662 7 6 0 -1.264503 -1.501917 -0.032687 8 1 0 -1.866791 -1.360776 -0.916579 9 6 0 0.416209 -0.977350 -1.662486 10 1 0 -0.479423 -0.927764 -2.261920 11 6 0 -0.702647 -2.752269 0.173173 12 1 0 -0.142126 -2.940534 1.072260 13 1 0 -1.106419 -3.617954 -0.318063 14 6 0 1.005562 -2.219120 -1.483289 15 1 0 1.929317 -2.294015 -0.936433 16 1 0 0.795735 -3.024272 -2.162596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075468 0.000000 3 H 1.077668 1.799573 0.000000 4 C 2.493419 2.967588 2.929765 0.000000 5 H 2.929765 3.517263 2.976698 1.077668 0.000000 6 H 2.967588 3.068056 3.517263 1.075468 1.799573 7 C 2.804592 3.449526 3.411392 1.372405 2.120347 8 H 3.062078 3.488683 3.907584 2.106703 3.061694 9 C 1.372405 2.130333 2.120347 2.804592 3.411392 10 H 2.106703 2.468752 3.061694 3.062078 3.907584 11 C 3.462583 4.347925 3.803345 2.430921 2.684562 12 H 3.824673 4.781638 3.878160 2.693536 2.497618 13 H 4.271679 5.126665 4.690467 3.387745 3.730657 14 C 2.430921 3.379811 2.684562 3.462583 3.803345 15 H 2.693536 3.713743 2.497618 3.824673 3.878160 16 H 3.387745 4.236974 3.730657 4.271679 4.690467 6 7 8 9 10 6 H 0.000000 7 C 2.130333 0.000000 8 H 2.468752 1.078859 0.000000 9 C 3.449526 2.399210 2.432177 0.000000 10 H 3.488683 2.432177 1.980463 1.078859 0.000000 11 C 3.379811 1.386161 2.116376 2.787799 3.050955 12 H 3.713743 2.133133 3.070112 3.412428 3.909190 13 H 4.236974 2.141037 2.455858 3.331465 3.377695 14 C 4.347925 2.787799 3.050955 1.386161 2.116376 15 H 4.781638 3.412428 3.909190 2.133133 3.070112 16 H 5.126665 3.331465 3.377695 2.141037 2.455858 11 12 13 14 15 11 C 0.000000 12 H 1.076097 0.000000 13 H 1.074130 1.822569 0.000000 14 C 2.438461 2.892828 2.788360 0.000000 15 H 2.892828 2.956977 3.369108 1.076097 0.000000 16 H 2.788360 3.369108 2.715318 1.074130 1.822569 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 -0.400239 -1.163664 1.246710 2 1 0 -1.287078 -1.699945 1.534028 3 1 0 0.511848 -1.684313 1.488349 4 6 0 -0.400239 -1.163664 -1.246710 5 1 0 0.511848 -1.684313 -1.488349 6 1 0 -1.287078 -1.699945 -1.534028 7 6 0 -0.400239 0.207933 -1.199605 8 1 0 -1.333138 0.707731 -0.990232 9 6 0 -0.400239 0.207933 1.199605 10 1 0 -1.333138 0.707731 0.990232 11 6 0 0.753670 0.975756 -1.219230 12 1 0 1.691889 0.516937 -1.478489 13 1 0 0.697328 2.039437 -1.357659 14 6 0 0.753670 0.975756 1.219230 15 1 0 1.691889 0.516937 1.478489 16 1 0 0.697328 2.039437 1.357659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574581 3.4866098 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 225.4200871700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)twist.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.554318371 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 0.001791184 -0.004699320 -0.006069842 2 1 -0.011942262 -0.001651172 0.007850695 3 1 -0.004152726 -0.002763615 0.003257805 4 6 -0.004304229 -0.006601760 -0.000159077 5 1 0.003870257 -0.000259560 -0.004522139 6 1 0.007756461 0.004496999 -0.011251298 7 6 -0.023426706 -0.018197835 0.038713341 8 1 -0.006083370 -0.003119667 0.010395558 9 6 0.041985844 0.002218085 -0.024717677 10 1 0.010736889 0.002130106 -0.005915167 11 6 0.001416808 0.015922272 -0.012025180 12 1 0.002276834 0.001088714 -0.003381565 13 1 0.003699187 0.002053243 -0.003423058 14 6 -0.016296121 0.010393887 0.005151174 15 1 -0.003509720 -0.000717328 0.002229698 16 1 -0.003818329 -0.000293050 0.003866731 ------------------------------------------------------------------- Cartesian Forces: Max 0.041985844 RMS 0.011700539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019414481 RMS 0.007937692 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: R3 R14 R9 R11 R4 1 0.56332 -0.56054 0.18605 0.18605 -0.17794 R7 D11 D21 D10 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 -0.00423 -0.00250 0.00111 -0.22082 2 R2 -0.00350 0.00091 0.00000 0.00647 3 R3 0.57498 0.56332 -0.03409 0.01194 4 R4 -0.06662 -0.17794 0.00000 0.01816 5 R5 -0.00350 0.00091 0.00000 0.01968 6 R6 -0.00423 -0.00250 -0.01250 0.02230 7 R7 -0.06662 -0.17794 0.00000 0.03480 8 R8 0.00003 0.01979 0.00000 0.04491 9 R9 0.06551 0.18605 -0.01720 0.05445 10 R10 0.00003 0.01979 -0.00222 0.05718 11 R11 0.06551 0.18605 0.00000 0.05748 12 R12 0.00340 -0.00099 0.00000 0.05936 13 R13 0.00408 -0.00111 0.00043 0.06400 14 R14 -0.57247 -0.56054 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 0.02377 0.00682 0.00832 0.07821 18 A2 -0.04163 -0.02052 0.00000 0.08100 19 A3 0.03662 0.03209 0.00079 0.08128 20 A4 -0.01108 -0.00274 -0.00346 0.08304 21 A5 0.02316 0.03042 -0.00500 0.08512 22 A6 -0.10952 -0.10914 0.00000 0.09967 23 A7 -0.01108 -0.00274 0.00000 0.12608 24 A8 -0.04163 -0.02052 0.00914 0.15770 25 A9 -0.10952 -0.10914 0.00000 0.15770 26 A10 0.02377 0.00682 -0.02209 0.16196 27 A11 0.02316 0.03042 0.00000 0.17603 28 A12 0.03662 0.03209 0.02085 0.32366 29 A13 0.01295 0.01899 -0.00312 0.36024 30 A14 -0.00023 -0.04480 0.00000 0.36030 31 A15 -0.01290 0.02428 0.00000 0.36030 32 A16 0.01295 0.01899 -0.00042 0.36030 33 A17 -0.00023 -0.04480 -0.00047 0.36056 34 A18 -0.01290 0.02428 0.00000 0.36058 35 A19 -0.02222 -0.02704 0.00000 0.36058 36 A20 -0.02398 -0.02035 -0.00261 0.36062 37 A21 0.11190 0.10988 0.00000 0.36369 38 A22 -0.01903 -0.00609 -0.01446 0.38870 39 A23 0.00836 0.02305 0.00000 0.39313 40 A24 0.04071 -0.00188 -0.00634 0.40670 41 A25 0.11190 0.10988 0.00000 0.41487 42 A26 -0.02222 -0.02704 -0.05040 0.49551 43 A27 -0.02398 -0.02035 0.000001000.00000 44 A28 0.00836 0.02305 0.000001000.00000 45 A29 0.04071 -0.00188 0.000001000.00000 46 A30 -0.01903 -0.00609 0.000001000.00000 47 D1 -0.00426 0.00216 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00023 -0.00215 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00426 -0.00216 0.000001000.00000 52 D6 0.00403 -0.00432 0.000001000.00000 53 D7 -0.00403 0.00432 0.000001000.00000 54 D8 0.00023 0.00215 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16886 0.13898 0.000001000.00000 57 D11 0.17131 0.14757 0.000001000.00000 58 D12 -0.01381 -0.00884 0.000001000.00000 59 D13 -0.01137 -0.00025 0.000001000.00000 60 D14 0.05913 0.05353 0.000001000.00000 61 D15 0.06158 0.06212 0.000001000.00000 62 D16 -0.05913 -0.05353 0.000001000.00000 63 D17 -0.06158 -0.06212 0.000001000.00000 64 D18 0.01381 0.00884 0.000001000.00000 65 D19 0.01137 0.00025 0.000001000.00000 66 D20 -0.16886 -0.13898 0.000001000.00000 67 D21 -0.17131 -0.14757 0.000001000.00000 68 D22 0.01481 0.03119 0.000001000.00000 69 D23 -0.16892 -0.11725 0.000001000.00000 70 D24 -0.05709 -0.05584 0.000001000.00000 71 D25 0.01461 0.02218 0.000001000.00000 72 D26 -0.16912 -0.12627 0.000001000.00000 73 D27 -0.05728 -0.06485 0.000001000.00000 74 D28 0.05709 0.05584 0.000001000.00000 75 D29 -0.01481 -0.03119 0.000001000.00000 76 D30 0.16892 0.11725 0.000001000.00000 77 D31 0.05728 0.06485 0.000001000.00000 78 D32 -0.01461 -0.02218 0.000001000.00000 79 D33 0.16912 0.12627 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00925 0.00557 0.000001000.00000 82 D36 0.00581 0.00500 0.000001000.00000 83 D37 -0.00925 -0.00557 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00344 -0.00058 0.000001000.00000 86 D40 -0.00581 -0.00500 0.000001000.00000 87 D41 0.00344 0.00058 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.556548152D-06 Lambda=-3.89660451D-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)= 0.07440783 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 1.57D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R2 2.03650 -0.00172 0.00000 -0.00484 -0.00484 2.03166 R3 4.71188 0.01172 0.00000 -0.15277 -0.15293 4.55895 R4 2.59347 -0.00933 0.00000 0.00528 0.00527 2.59874 R5 2.03650 -0.00172 0.00000 -0.00484 -0.00484 2.03166 R6 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R7 2.59347 -0.00933 0.00000 0.00528 0.00527 2.59874 R8 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03288 R9 2.61946 -0.01713 0.00000 -0.01039 -0.01038 2.60909 R10 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03288 R11 2.61946 -0.01713 0.00000 -0.01039 -0.01038 2.60909 R12 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R13 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 R14 4.60802 0.00940 0.00000 -0.09863 -0.09847 4.50955 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 1.97915 0.00499 0.00000 0.02380 0.01914 1.99829 A2 1.84124 -0.00221 0.00000 -0.06639 -0.06830 1.77294 A3 2.10311 -0.00055 0.00000 0.01234 0.01333 2.11643 A4 1.79694 -0.01525 0.00000 -0.07870 -0.07970 1.71724 A5 2.08350 -0.00124 0.00000 -0.00084 0.00042 2.08392 A6 1.53647 0.01035 0.00000 0.07262 0.07438 1.61085 A7 1.79694 -0.01525 0.00000 -0.07870 -0.07970 1.71724 A8 1.84124 -0.00221 0.00000 -0.06639 -0.06830 1.77294 A9 1.53647 0.01035 0.00000 0.07262 0.07438 1.61085 A10 1.97915 0.00499 0.00000 0.02380 0.01914 1.99829 A11 2.08350 -0.00124 0.00000 -0.00084 0.00042 2.08392 A12 2.10311 -0.00055 0.00000 0.01234 0.01333 2.11643 A13 2.05969 -0.00332 0.00000 0.00757 0.00628 2.06597 A14 2.15689 0.00591 0.00000 -0.02625 -0.02726 2.12963 A15 2.05552 -0.00391 0.00000 0.00632 0.00509 2.06061 A16 2.05969 -0.00332 0.00000 0.00757 0.00628 2.06597 A17 2.15689 0.00591 0.00000 -0.02625 -0.02726 2.12963 A18 2.05552 -0.00391 0.00000 0.00632 0.00509 2.06061 A19 2.08636 -0.00079 0.00000 -0.00171 -0.00073 2.08563 A20 2.10214 -0.00063 0.00000 0.00906 0.00905 2.11119 A21 1.55664 0.01072 0.00000 0.06141 0.06353 1.62016 A22 2.02296 0.00199 0.00000 0.00710 0.00524 2.02820 A23 1.81411 -0.01481 0.00000 -0.07348 -0.07431 1.73980 A24 1.70003 0.00232 0.00000 -0.02482 -0.02641 1.67362 A25 1.55664 0.01072 0.00000 0.06141 0.06353 1.62016 A26 2.08636 -0.00079 0.00000 -0.00171 -0.00073 2.08563 A27 2.10214 -0.00063 0.00000 0.00906 0.00905 2.11119 A28 1.81411 -0.01481 0.00000 -0.07348 -0.07431 1.73980 A29 1.70003 0.00232 0.00000 -0.02482 -0.02641 1.67362 A30 2.02296 0.00199 0.00000 0.00710 0.00524 2.02820 D1 -2.07902 0.00214 0.00000 0.03618 0.03246 -2.04656 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.11467 0.00228 0.00000 0.02645 0.02465 2.13932 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.07902 -0.00214 0.00000 -0.03618 -0.03246 2.04656 D6 -2.08949 0.00014 0.00000 -0.00973 -0.00782 -2.09731 D7 2.08949 -0.00014 0.00000 0.00973 0.00782 2.09731 D8 -2.11467 -0.00228 0.00000 -0.02645 -0.02465 -2.13932 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.49731 0.00577 0.00000 0.06610 0.06595 -0.43136 D11 2.80754 0.01582 0.00000 0.15568 0.15507 2.96260 D12 -3.10423 -0.00242 0.00000 -0.01511 -0.01497 -3.11919 D13 0.20062 0.00763 0.00000 0.07447 0.07415 0.27477 D14 1.36772 0.00936 0.00000 0.03417 0.03410 1.40182 D15 -1.61061 0.01941 0.00000 0.12375 0.12322 -1.48740 D16 -1.36772 -0.00936 0.00000 -0.03417 -0.03410 -1.40182 D17 1.61061 -0.01941 0.00000 -0.12375 -0.12322 1.48740 D18 3.10423 0.00242 0.00000 0.01511 0.01497 3.11919 D19 -0.20062 -0.00763 0.00000 -0.07447 -0.07415 -0.27477 D20 0.49731 -0.00577 0.00000 -0.06610 -0.06595 0.43136 D21 -2.80754 -0.01582 0.00000 -0.15568 -0.15507 -2.96260 D22 0.22165 0.00828 0.00000 0.07989 0.07989 0.30155 D23 2.94932 0.01030 0.00000 0.12124 0.12048 3.06980 D24 -1.62142 0.01929 0.00000 0.12936 0.12888 -1.49254 D25 -3.08284 -0.00170 0.00000 -0.00937 -0.00884 -3.09168 D26 -0.35517 0.00031 0.00000 0.03198 0.03175 -0.32343 D27 1.35728 0.00930 0.00000 0.04010 0.04014 1.39742 D28 1.62142 -0.01929 0.00000 -0.12936 -0.12888 1.49254 D29 -0.22165 -0.00828 0.00000 -0.07989 -0.07989 -0.30155 D30 -2.94932 -0.01030 0.00000 -0.12124 -0.12048 -3.06980 D31 -1.35728 -0.00930 0.00000 -0.04010 -0.04014 -1.39742 D32 3.08284 0.00170 0.00000 0.00937 0.00884 3.09168 D33 0.35517 -0.00031 0.00000 -0.03198 -0.03175 0.32343 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09963 0.00026 0.00000 0.00592 0.00467 2.10429 D36 -2.10501 -0.00103 0.00000 -0.01641 -0.01608 -2.12108 D37 -2.09963 -0.00026 0.00000 -0.00592 -0.00467 -2.10429 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.07855 -0.00129 0.00000 -0.02233 -0.02074 2.05781 D40 2.10501 0.00103 0.00000 0.01641 0.01608 2.12108 D41 -2.07855 0.00129 0.00000 0.02233 0.02074 -2.05781 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019414 0.000450 NO RMS Force 0.007938 0.000300 NO Maximum Displacement 0.210919 0.001800 NO RMS Displacement 0.075026 0.001200 NO Predicted change in Energy=-2.317078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766431 0.130032 -0.954679 2 1 0 0.476396 1.120493 -1.252448 3 1 0 1.626582 0.092088 -0.310817 4 6 0 -0.923587 -0.397440 0.684144 5 1 0 -0.283239 -0.503987 1.541150 6 1 0 -1.515767 0.498719 0.679366 7 6 0 -1.320790 -1.519011 -0.005403 8 1 0 -1.978405 -1.395065 -0.847680 9 6 0 0.446371 -0.967462 -1.719031 10 1 0 -0.405411 -0.904118 -2.373022 11 6 0 -0.690164 -2.737040 0.152593 12 1 0 -0.065092 -2.901536 1.010147 13 1 0 -1.054518 -3.615895 -0.343866 14 6 0 0.981540 -2.215284 -1.468472 15 1 0 1.859682 -2.300794 -0.856320 16 1 0 0.771508 -3.045974 -2.114576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074151 0.000000 3 H 1.075109 1.807544 0.000000 4 C 2.412494 2.830982 2.780818 0.000000 5 H 2.780818 3.319664 2.726262 1.075109 0.000000 6 H 2.830982 2.843804 3.319664 1.074151 1.807544 7 C 2.824351 3.428116 3.372821 1.375196 2.120993 8 H 3.141893 3.538067 3.936468 2.110540 3.061718 9 C 1.375196 2.139663 2.120993 2.824351 3.372821 10 H 2.110540 2.476353 3.061718 3.141893 3.936468 11 C 3.401150 4.267969 3.685923 2.410551 2.660865 12 H 3.707071 4.646425 3.683543 2.667169 2.465318 13 H 4.209621 5.059900 4.575863 3.381183 3.719157 14 C 2.410551 3.380717 2.660865 3.401150 3.685923 15 H 2.667169 3.711551 2.465318 3.707071 3.683543 16 H 3.381183 4.264951 3.719157 4.209621 4.575863 6 7 8 9 10 6 H 0.000000 7 C 2.139663 0.000000 8 H 2.476353 1.075755 0.000000 9 C 3.428116 2.522615 2.611826 0.000000 10 H 3.538067 2.611826 2.245442 1.075755 0.000000 11 C 3.380717 1.380669 2.112109 2.815332 3.133595 12 H 3.711551 2.125911 3.062963 3.383881 3.943518 13 H 4.264951 2.140650 2.457535 3.340350 3.448557 14 C 4.267969 2.815332 3.133595 1.380669 2.112109 15 H 4.646425 3.383881 3.943518 2.125911 3.062963 16 H 5.059900 3.340350 3.448557 2.140650 2.457535 11 12 13 14 15 11 C 0.000000 12 H 1.073860 0.000000 13 H 1.073132 1.822807 0.000000 14 C 2.386352 2.776677 2.715139 0.000000 15 H 2.776677 2.747607 3.238003 1.073860 0.000000 16 H 2.715139 3.238003 2.606644 1.073132 1.822807 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 -0.406989 -1.151897 1.206247 2 1 0 -1.293743 -1.718431 1.421902 3 1 0 0.512561 -1.686382 1.363131 4 6 0 -0.406989 -1.151897 -1.206247 5 1 0 0.512561 -1.686382 -1.363131 6 1 0 -1.293743 -1.718431 -1.421902 7 6 0 -0.406989 0.222196 -1.261307 8 1 0 -1.340048 0.739346 -1.122721 9 6 0 -0.406989 0.222196 1.261307 10 1 0 -1.340048 0.739346 1.122721 11 6 0 0.759579 0.957536 -1.193176 12 1 0 1.701012 0.473540 -1.373804 13 1 0 0.746614 2.024921 -1.303322 14 6 0 0.759579 0.957536 1.193176 15 1 0 1.701012 0.473540 1.373804 16 1 0 0.746614 2.024921 1.303322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4800039 3.5218643 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 226.0653695596 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: "H:\Transition structures experiment\OTCABTS(e)twist.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.577180690 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 -0.006574989 -0.002403468 -0.000259945 2 1 -0.007008218 -0.002018152 0.003475477 3 1 -0.001728093 -0.001486420 0.001704570 4 6 0.000367063 -0.000236783 -0.006991703 5 1 0.002045642 -0.000308599 -0.001954847 6 1 0.003796177 0.001354010 -0.007001622 7 6 -0.007571414 -0.011161581 0.028006193 8 1 -0.005226490 -0.001576890 0.005963521 9 6 0.029933640 0.000544126 -0.008362725 10 1 0.006061992 0.001946359 -0.004983001 11 6 0.001791137 0.010143617 -0.013574046 12 1 0.001899080 0.000004698 -0.001579295 13 1 0.000972467 0.001180299 -0.001000217 14 6 -0.015993145 0.004592963 0.003671498 15 1 -0.001469350 -0.001046623 0.001687095 16 1 -0.001295499 0.000472444 0.001199045 ------------------------------------------------------------------- Cartesian Forces: Max 0.029933640 RMS 0.007783153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012862181 RMS 0.004968955 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: R3 R14 R9 R11 R4 1 0.56911 -0.56104 0.18572 0.18572 -0.17778 R7 D11 D21 D10 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 -0.00426 -0.00246 -0.00116 -0.22033 2 R2 -0.00355 0.00095 0.00000 0.00625 3 R3 0.57406 0.56911 -0.02443 0.01547 4 R4 -0.06659 -0.17778 0.00000 0.01747 5 R5 -0.00355 0.00095 0.00000 0.02011 6 R6 -0.00426 -0.00246 -0.01463 0.02402 7 R7 -0.06659 -0.17778 0.00000 0.03706 8 R8 -0.00002 0.01979 0.00000 0.04721 9 R9 0.06530 0.18572 -0.00534 0.05577 10 R10 -0.00002 0.01979 0.00000 0.05842 11 R11 0.06530 0.18572 -0.01212 0.05902 12 R12 0.00335 -0.00097 0.00000 0.06159 13 R13 0.00405 -0.00111 0.00067 0.06728 14 R14 -0.57369 -0.56104 -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 0.01873 0.00360 0.00239 0.07826 18 A2 -0.04111 -0.02181 0.00000 0.07856 19 A3 0.03378 0.02803 -0.00112 0.07934 20 A4 -0.01296 -0.00308 -0.00236 0.08552 21 A5 0.01860 0.02569 -0.00078 0.08923 22 A6 -0.10713 -0.10347 0.00000 0.09471 23 A7 -0.01296 -0.00308 0.00000 0.13340 24 A8 -0.04111 -0.02181 0.00000 0.15460 25 A9 -0.10713 -0.10347 0.00346 0.15481 26 A10 0.01873 0.00360 -0.01177 0.16093 27 A11 0.01860 0.02569 0.00000 0.17845 28 A12 0.03378 0.02803 0.01406 0.32195 29 A13 0.01283 0.01842 -0.00052 0.36028 30 A14 -0.00059 -0.04337 0.00000 0.36030 31 A15 -0.01276 0.02289 0.00000 0.36030 32 A16 0.01283 0.01842 -0.00015 0.36031 33 A17 -0.00059 -0.04337 -0.00058 0.36056 34 A18 -0.01276 0.02289 0.00000 0.36058 35 A19 -0.01838 -0.02363 0.00000 0.36058 36 A20 -0.02438 -0.02017 -0.00145 0.36061 37 A21 0.11121 0.10750 0.00000 0.36369 38 A22 -0.01570 -0.00426 -0.00690 0.38839 39 A23 0.00834 0.02480 0.00000 0.39343 40 A24 0.03972 -0.00180 -0.00308 0.40701 41 A25 0.11121 0.10750 0.00000 0.41439 42 A26 -0.01838 -0.02363 -0.02757 0.49219 43 A27 -0.02438 -0.02017 0.000001000.00000 44 A28 0.00834 0.02480 0.000001000.00000 45 A29 0.03972 -0.00180 0.000001000.00000 46 A30 -0.01570 -0.00426 0.000001000.00000 47 D1 -0.00465 0.00307 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00113 -0.00266 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00465 -0.00307 0.000001000.00000 52 D6 0.00352 -0.00572 0.000001000.00000 53 D7 -0.00352 0.00572 0.000001000.00000 54 D8 0.00113 0.00266 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.17021 0.13836 0.000001000.00000 57 D11 0.17434 0.14421 0.000001000.00000 58 D12 -0.01473 -0.00786 0.000001000.00000 59 D13 -0.01061 -0.00201 0.000001000.00000 60 D14 0.05980 0.05203 0.000001000.00000 61 D15 0.06393 0.05789 0.000001000.00000 62 D16 -0.05980 -0.05203 0.000001000.00000 63 D17 -0.06393 -0.05789 0.000001000.00000 64 D18 0.01473 0.00786 0.000001000.00000 65 D19 0.01061 0.00201 0.000001000.00000 66 D20 -0.17021 -0.13836 0.000001000.00000 67 D21 -0.17434 -0.14421 0.000001000.00000 68 D22 0.01550 0.02928 0.000001000.00000 69 D23 -0.16820 -0.11996 0.000001000.00000 70 D24 -0.05667 -0.05889 0.000001000.00000 71 D25 0.01492 0.02286 0.000001000.00000 72 D26 -0.16878 -0.12638 0.000001000.00000 73 D27 -0.05725 -0.06531 0.000001000.00000 74 D28 0.05667 0.05889 0.000001000.00000 75 D29 -0.01550 -0.02928 0.000001000.00000 76 D30 0.16820 0.11996 0.000001000.00000 77 D31 0.05725 0.06531 0.000001000.00000 78 D32 -0.01492 -0.02286 0.000001000.00000 79 D33 0.16878 0.12638 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00773 0.00410 0.000001000.00000 82 D36 0.00304 0.00438 0.000001000.00000 83 D37 -0.00773 -0.00410 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00469 0.00027 0.000001000.00000 86 D40 -0.00304 -0.00438 0.000001000.00000 87 D41 0.00469 -0.00027 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=6.150957224D-06 Lambda=-2.45818361D-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 1.04D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R2 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R3 4.55895 0.00070 0.00000 -0.17738 -0.17747 4.38149 R4 2.59874 -0.00552 0.00000 -0.00134 -0.00135 2.59739 R5 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R6 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R7 2.59874 -0.00552 0.00000 -0.00134 -0.00135 2.59739 R8 2.03288 -0.00166 0.00000 0.00078 0.00078 2.03366 R9 2.60909 -0.00961 0.00000 -0.00589 -0.00588 2.60321 R10 2.03288 -0.00166 0.00000 0.00078 0.00078 2.03366 R11 2.60909 -0.00961 0.00000 -0.00589 -0.00588 2.60321 R12 2.02930 -0.00016 0.00000 0.00002 0.00002 2.02932 R13 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R14 4.50955 0.00205 0.00000 -0.14238 -0.14229 4.36726 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 1.99829 0.00257 0.00000 0.01609 0.01393 2.01221 A2 1.77294 -0.00063 0.00000 -0.03664 -0.03686 1.73607 A3 2.11643 -0.00096 0.00000 -0.00136 -0.00086 2.11557 A4 1.71724 -0.00987 0.00000 -0.06701 -0.06723 1.65001 A5 2.08392 -0.00029 0.00000 0.00033 0.00154 2.08546 A6 1.61085 0.00688 0.00000 0.06474 0.06468 1.67552 A7 1.71724 -0.00987 0.00000 -0.06701 -0.06723 1.65001 A8 1.77294 -0.00063 0.00000 -0.03664 -0.03686 1.73607 A9 1.61085 0.00688 0.00000 0.06474 0.06468 1.67552 A10 1.99829 0.00257 0.00000 0.01609 0.01393 2.01221 A11 2.08392 -0.00029 0.00000 0.00033 0.00154 2.08546 A12 2.11643 -0.00096 0.00000 -0.00136 -0.00086 2.11557 A13 2.06597 -0.00320 0.00000 -0.00431 -0.00480 2.06117 A14 2.12963 0.00511 0.00000 -0.00736 -0.00790 2.12172 A15 2.06061 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A16 2.06597 -0.00320 0.00000 -0.00431 -0.00480 2.06117 A17 2.12963 0.00511 0.00000 -0.00736 -0.00790 2.12172 A18 2.06061 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A19 2.08563 0.00016 0.00000 0.00100 0.00213 2.08776 A20 2.11119 -0.00082 0.00000 -0.00002 -0.00074 2.11045 A21 1.62016 0.00669 0.00000 0.05788 0.05787 1.67803 A22 2.02820 0.00070 0.00000 0.00022 -0.00021 2.02799 A23 1.73980 -0.00994 0.00000 -0.06889 -0.06896 1.67084 A24 1.67362 0.00283 0.00000 0.00544 0.00516 1.67878 A25 1.62016 0.00669 0.00000 0.05788 0.05787 1.67803 A26 2.08563 0.00016 0.00000 0.00100 0.00213 2.08776 A27 2.11119 -0.00082 0.00000 -0.00002 -0.00074 2.11045 A28 1.73980 -0.00994 0.00000 -0.06889 -0.06896 1.67084 A29 1.67362 0.00283 0.00000 0.00544 0.00516 1.67878 A30 2.02820 0.00070 0.00000 0.00022 -0.00021 2.02799 D1 -2.04656 0.00048 0.00000 0.01349 0.01154 -2.03502 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.13932 0.00074 0.00000 0.00946 0.00884 2.14815 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.04656 -0.00048 0.00000 -0.01349 -0.01154 2.03502 D6 -2.09731 0.00026 0.00000 -0.00403 -0.00270 -2.10001 D7 2.09731 -0.00026 0.00000 0.00403 0.00270 2.10001 D8 -2.13932 -0.00074 0.00000 -0.00946 -0.00884 -2.14815 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.43136 0.00327 0.00000 0.05251 0.05255 -0.37881 D11 2.96260 0.00928 0.00000 0.11103 0.11101 3.07361 D12 -3.11919 -0.00074 0.00000 0.01026 0.01026 -3.10893 D13 0.27477 0.00526 0.00000 0.06878 0.06872 0.34349 D14 1.40182 0.00672 0.00000 0.05012 0.05021 1.45203 D15 -1.48740 0.01272 0.00000 0.10864 0.10867 -1.37873 D16 -1.40182 -0.00672 0.00000 -0.05012 -0.05021 -1.45203 D17 1.48740 -0.01272 0.00000 -0.10864 -0.10867 1.37873 D18 3.11919 0.00074 0.00000 -0.01026 -0.01026 3.10893 D19 -0.27477 -0.00526 0.00000 -0.06878 -0.06872 -0.34349 D20 0.43136 -0.00327 0.00000 -0.05251 -0.05255 0.37881 D21 -2.96260 -0.00928 0.00000 -0.11103 -0.11101 -3.07361 D22 0.30155 0.00529 0.00000 0.06672 0.06683 0.36838 D23 3.06980 0.00554 0.00000 0.07048 0.07047 3.14027 D24 -1.49254 0.01286 0.00000 0.11242 0.11243 -1.38011 D25 -3.09168 -0.00071 0.00000 0.00793 0.00800 -3.08368 D26 -0.32343 -0.00046 0.00000 0.01169 0.01164 -0.31179 D27 1.39742 0.00686 0.00000 0.05363 0.05360 1.45102 D28 1.49254 -0.01286 0.00000 -0.11242 -0.11243 1.38011 D29 -0.30155 -0.00529 0.00000 -0.06672 -0.06683 -0.36838 D30 -3.06980 -0.00554 0.00000 -0.07048 -0.07047 -3.14027 D31 -1.39742 -0.00686 0.00000 -0.05363 -0.05360 -1.45102 D32 3.09168 0.00071 0.00000 -0.00793 -0.00800 3.08368 D33 0.32343 0.00046 0.00000 -0.01169 -0.01164 0.31179 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.10429 0.00011 0.00000 0.00329 0.00216 2.10645 D36 -2.12108 -0.00052 0.00000 -0.00940 -0.01009 -2.13118 D37 -2.10429 -0.00011 0.00000 -0.00329 -0.00216 -2.10645 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.05781 -0.00063 0.00000 -0.01269 -0.01225 2.04556 D40 2.12108 0.00052 0.00000 0.00940 0.01009 2.13118 D41 -2.05781 0.00063 0.00000 0.01269 0.01225 -2.04556 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012862 0.000450 NO RMS Force 0.004969 0.000300 NO Maximum Displacement 0.164476 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 0.731557 0.115207 -0.926292 2 1 0 0.414529 1.104300 -1.194699 3 1 0 1.545871 0.068131 -0.226858 4 6 0 -0.892674 -0.391732 0.648737 5 1 0 -0.197487 -0.475989 1.463689 6 1 0 -1.456990 0.520180 0.620126 7 6 0 -1.346369 -1.529971 0.026023 8 1 0 -2.065442 -1.421387 -0.767251 9 6 0 0.479163 -0.960204 -1.744209 10 1 0 -0.322413 -0.877370 -2.457479 11 6 0 -0.667887 -2.724841 0.124069 12 1 0 0.016154 -2.881627 0.936903 13 1 0 -1.031893 -3.606907 -0.365091 14 6 0 0.951069 -2.219548 -1.445844 15 1 0 1.785379 -2.329434 -0.778727 16 1 0 0.748973 -3.051080 -2.092010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072779 0.000000 3 H 1.074491 1.813918 0.000000 4 C 2.318583 2.710194 2.631472 0.000000 5 H 2.631472 3.152603 2.488637 1.074491 0.000000 6 H 2.710194 2.671586 3.152603 1.072779 1.813918 7 C 2.816255 3.395631 3.314051 1.374482 2.120776 8 H 3.195249 3.565399 3.943637 2.107272 3.059432 9 C 1.374482 2.137362 2.120776 2.816255 3.314051 10 H 2.107272 2.462664 3.059432 3.195249 3.943637 11 C 3.335802 4.192028 3.581140 2.401916 2.659547 12 H 3.600599 4.537626 3.520717 2.666193 2.471890 13 H 4.156781 4.997585 4.491088 3.374104 3.720661 14 C 2.401916 3.376229 2.659547 3.335802 3.581140 15 H 2.666193 3.720591 2.471890 3.600599 3.520717 16 H 3.374104 4.264295 3.720661 4.156781 4.491088 6 7 8 9 10 6 H 0.000000 7 C 2.137362 0.000000 8 H 2.462664 1.076169 0.000000 9 C 3.395631 2.605941 2.764445 0.000000 10 H 3.565399 2.764445 2.488167 1.076169 0.000000 11 C 3.376229 1.377558 2.108697 2.814273 3.193257 12 H 3.720591 2.124417 3.060961 3.330857 3.956451 13 H 4.264295 2.136709 2.450806 3.345190 3.511668 14 C 4.192028 2.814273 3.193257 1.377558 2.108697 15 H 4.537626 3.330857 3.956451 2.124417 3.060961 16 H 4.997585 3.345190 3.511668 2.136709 2.450806 11 12 13 14 15 11 C 0.000000 12 H 1.073868 0.000000 13 H 1.072296 1.821983 0.000000 14 C 2.311054 2.643842 2.650459 0.000000 15 H 2.643842 2.525562 3.120906 1.073868 0.000000 16 H 2.650459 3.120906 2.542179 1.072296 1.821983 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 -1.200753 1.159292 2 1 0 -0.303176 -2.132830 1.335793 3 1 0 1.268433 -1.231732 1.244318 4 6 0 0.197759 -1.200753 -1.159292 5 1 0 1.268433 -1.231732 -1.244318 6 1 0 -0.303176 -2.132830 -1.335793 7 6 0 -0.457940 -0.001330 -1.302970 8 1 0 -1.532496 -0.000911 -1.244083 9 6 0 -0.457940 -0.001330 1.302970 10 1 0 -1.532496 -0.000911 1.244083 11 6 0 0.197759 1.201160 -1.155527 12 1 0 1.265548 1.240087 -1.262781 13 1 0 -0.323779 2.130924 -1.271090 14 6 0 0.197759 1.201160 1.155527 15 1 0 1.265548 1.240087 1.262781 16 1 0 -0.323779 2.130924 1.271090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036606 3.6134744 2.3498970 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 227.3398541684 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: "H:\Transition structures experiment\OTCABTS(e)twist.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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 -0.008560964 -0.000931997 0.003633347 2 1 -0.003111282 -0.000832830 0.000962963 3 1 -0.000160677 -0.000169742 -0.000065427 4 6 0.003584947 0.002858865 -0.008144629 5 1 -0.000013249 -0.000123728 -0.000208388 6 1 0.001113986 0.000485919 -0.003134310 7 6 -0.003191140 -0.007091435 0.018220118 8 1 -0.003936301 -0.001350825 0.004817523 9 6 0.019454118 -0.000023620 -0.003739151 10 1 0.004925941 0.001415171 -0.003776257 11 6 0.003354194 0.005837953 -0.012219826 12 1 0.000415062 -0.000383606 -0.000583930 13 1 -0.000440880 0.000043579 0.000393683 14 6 -0.013356369 0.000622417 0.003984526 15 1 -0.000430555 -0.000647531 0.000236071 16 1 0.000353170 0.000291410 -0.000376313 ------------------------------------------------------------------- Cartesian Forces: Max 0.019454118 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 0.003134944 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: R3 R14 R9 R11 R4 1 0.57578 -0.56209 0.18523 0.18523 -0.17735 R7 D11 D21 D20 D10 1 -0.17735 0.14035 -0.14035 -0.13643 0.13643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00426 -0.00243 -0.00145 -0.21998 2 R2 -0.00354 0.00096 0.00000 0.00614 3 R3 0.57389 0.57578 -0.01806 0.01540 4 R4 -0.06624 -0.17735 0.00000 0.01658 5 R5 -0.00354 0.00096 0.00000 0.02040 6 R6 -0.00426 -0.00243 -0.00970 0.02437 7 R7 -0.06624 -0.17735 0.00000 0.03865 8 R8 -0.00001 0.01979 0.00000 0.04977 9 R9 0.06524 0.18523 -0.00178 0.05438 10 R10 -0.00001 0.01979 0.00000 0.05852 11 R11 0.06524 0.18523 -0.00741 0.06219 12 R12 0.00338 -0.00098 0.00000 0.06235 13 R13 0.00407 -0.00110 0.00111 0.06745 14 R14 -0.57593 -0.56209 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 0.01553 0.00179 -0.00033 0.07915 18 A2 -0.04198 -0.02458 0.00000 0.07928 19 A3 0.03356 0.02659 -0.00004 0.07946 20 A4 -0.01247 -0.00252 0.00120 0.08853 21 A5 0.01566 0.02287 0.00000 0.09027 22 A6 -0.10653 -0.09926 -0.00057 0.09199 23 A7 -0.01247 -0.00252 0.00000 0.14106 24 A8 -0.04198 -0.02458 0.00000 0.15221 25 A9 -0.10653 -0.09926 0.00186 0.15232 26 A10 0.01553 0.00179 -0.00708 0.16056 27 A11 0.01566 0.02287 0.00000 0.18237 28 A12 0.03356 0.02659 0.01009 0.32007 29 A13 0.01223 0.01742 -0.00015 0.36028 30 A14 -0.00057 -0.04166 0.00000 0.36030 31 A15 -0.01225 0.02201 0.00000 0.36030 32 A16 0.01223 0.01742 -0.00014 0.36031 33 A17 -0.00057 -0.04166 0.00006 0.36056 34 A18 -0.01225 0.02201 0.00000 0.36058 35 A19 -0.01587 -0.02154 0.00000 0.36058 36 A20 -0.02798 -0.02228 -0.00017 0.36063 37 A21 0.11043 0.10592 0.00000 0.36369 38 A22 -0.01410 -0.00369 -0.00613 0.38801 39 A23 0.00789 0.02519 0.00000 0.39319 40 A24 0.04099 -0.00073 -0.00069 0.40694 41 A25 0.11043 0.10592 0.00000 0.41427 42 A26 -0.01587 -0.02154 -0.01368 0.49110 43 A27 -0.02798 -0.02228 0.000001000.00000 44 A28 0.00789 0.02519 0.000001000.00000 45 A29 0.04099 -0.00073 0.000001000.00000 46 A30 -0.01410 -0.00369 0.000001000.00000 47 D1 -0.00592 0.00296 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00340 -0.00464 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00592 -0.00296 0.000001000.00000 52 D6 0.00252 -0.00760 0.000001000.00000 53 D7 -0.00252 0.00760 0.000001000.00000 54 D8 0.00340 0.00464 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16985 0.13643 0.000001000.00000 57 D11 0.17411 0.14035 0.000001000.00000 58 D12 -0.01540 -0.00781 0.000001000.00000 59 D13 -0.01114 -0.00390 0.000001000.00000 60 D14 0.05876 0.04910 0.000001000.00000 61 D15 0.06302 0.05301 0.000001000.00000 62 D16 -0.05876 -0.04910 0.000001000.00000 63 D17 -0.06302 -0.05301 0.000001000.00000 64 D18 0.01540 0.00781 0.000001000.00000 65 D19 0.01114 0.00390 0.000001000.00000 66 D20 -0.16985 -0.13643 0.000001000.00000 67 D21 -0.17411 -0.14035 0.000001000.00000 68 D22 0.01569 0.02843 0.000001000.00000 69 D23 -0.16814 -0.12065 0.000001000.00000 70 D24 -0.05610 -0.05971 0.000001000.00000 71 D25 0.01562 0.02375 0.000001000.00000 72 D26 -0.16822 -0.12534 0.000001000.00000 73 D27 -0.05618 -0.06439 0.000001000.00000 74 D28 0.05610 0.05971 0.000001000.00000 75 D29 -0.01569 -0.02843 0.000001000.00000 76 D30 0.16814 0.12065 0.000001000.00000 77 D31 0.05618 0.06439 0.000001000.00000 78 D32 -0.01562 -0.02375 0.000001000.00000 79 D33 0.16822 0.12534 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00519 0.00177 0.000001000.00000 82 D36 -0.00092 0.00226 0.000001000.00000 83 D37 -0.00519 -0.00177 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00610 0.00049 0.000001000.00000 86 D40 0.00092 -0.00226 0.000001000.00000 87 D41 0.00610 -0.00049 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=9.597795734D-06 Lambda=-1.49956034D-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)= 0.00316523 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 9.45D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R2 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R3 4.38149 -0.00128 0.00000 -0.18466 -0.18474 4.19675 R4 2.59739 -0.00112 0.00000 0.00511 0.00509 2.60249 R5 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R6 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R7 2.59739 -0.00112 0.00000 0.00511 0.00509 2.60249 R8 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03509 R9 2.60321 -0.00401 0.00000 0.00111 0.00113 2.60433 R10 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03509 R11 2.60321 -0.00401 0.00000 0.00111 0.00113 2.60433 R12 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R13 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 R14 4.36726 0.00002 0.00000 -0.16240 -0.16232 4.20494 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 2.01221 0.00102 0.00000 0.00474 0.00404 2.01626 A2 1.73607 0.00092 0.00000 -0.01096 -0.01075 1.72532 A3 2.11557 -0.00086 0.00000 -0.00480 -0.00493 2.11064 A4 1.65001 -0.00580 0.00000 -0.05114 -0.05097 1.59904 A5 2.08546 -0.00005 0.00000 -0.00121 -0.00027 2.08519 A6 1.67552 0.00430 0.00000 0.06171 0.06098 1.73650 A7 1.65001 -0.00580 0.00000 -0.05114 -0.05097 1.59904 A8 1.73607 0.00092 0.00000 -0.01096 -0.01075 1.72532 A9 1.67552 0.00430 0.00000 0.06171 0.06098 1.73650 A10 2.01221 0.00102 0.00000 0.00474 0.00404 2.01626 A11 2.08546 -0.00005 0.00000 -0.00121 -0.00027 2.08519 A12 2.11557 -0.00086 0.00000 -0.00480 -0.00493 2.11064 A13 2.06117 -0.00213 0.00000 -0.00382 -0.00401 2.05717 A14 2.12172 0.00362 0.00000 -0.00403 -0.00452 2.11720 A15 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A16 2.06117 -0.00213 0.00000 -0.00382 -0.00401 2.05717 A17 2.12172 0.00362 0.00000 -0.00403 -0.00452 2.11720 A18 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A19 2.08776 0.00016 0.00000 -0.00171 -0.00078 2.08698 A20 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10643 A21 1.67803 0.00416 0.00000 0.05745 0.05675 1.73478 A22 2.02799 0.00015 0.00000 -0.00552 -0.00530 2.02268 A23 1.67084 -0.00617 0.00000 -0.05911 -0.05883 1.61201 A24 1.67878 0.00303 0.00000 0.02608 0.02604 1.70482 A25 1.67803 0.00416 0.00000 0.05745 0.05675 1.73478 A26 2.08776 0.00016 0.00000 -0.00171 -0.00078 2.08698 A27 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10643 A28 1.67084 -0.00617 0.00000 -0.05911 -0.05883 1.61201 A29 1.67878 0.00303 0.00000 0.02608 0.02604 1.70482 A30 2.02799 0.00015 0.00000 -0.00552 -0.00530 2.02268 D1 -2.03502 0.00011 0.00000 0.00859 0.00791 -2.02711 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.14815 0.00047 0.00000 0.00895 0.00917 2.15733 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.03502 -0.00011 0.00000 -0.00859 -0.00791 2.02711 D6 -2.10001 0.00037 0.00000 0.00037 0.00127 -2.09875 D7 2.10001 -0.00037 0.00000 -0.00037 -0.00127 2.09875 D8 -2.14815 -0.00047 0.00000 -0.00895 -0.00917 -2.15733 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.37881 0.00136 0.00000 0.03942 0.03950 -0.33931 D11 3.07361 0.00488 0.00000 0.08167 0.08188 -3.12770 D12 -3.10893 0.00081 0.00000 0.04189 0.04178 -3.06715 D13 0.34349 0.00433 0.00000 0.08414 0.08416 0.42766 D14 1.45203 0.00505 0.00000 0.06540 0.06547 1.51750 D15 -1.37873 0.00857 0.00000 0.10765 0.10785 -1.27088 D16 -1.45203 -0.00505 0.00000 -0.06540 -0.06547 -1.51750 D17 1.37873 -0.00857 0.00000 -0.10765 -0.10785 1.27088 D18 3.10893 -0.00081 0.00000 -0.04189 -0.04178 3.06715 D19 -0.34349 -0.00433 0.00000 -0.08414 -0.08416 -0.42766 D20 0.37881 -0.00136 0.00000 -0.03942 -0.03950 0.33931 D21 -3.07361 -0.00488 0.00000 -0.08167 -0.08188 3.12770 D22 0.36838 0.00396 0.00000 0.07482 0.07486 0.44324 D23 3.14027 0.00261 0.00000 0.04335 0.04357 -3.09934 D24 -1.38011 0.00866 0.00000 0.11001 0.11015 -1.26996 D25 -3.08368 0.00047 0.00000 0.03256 0.03247 -3.05121 D26 -0.31179 -0.00088 0.00000 0.00109 0.00118 -0.31060 D27 1.45102 0.00517 0.00000 0.06775 0.06776 1.51877 D28 1.38011 -0.00866 0.00000 -0.11001 -0.11015 1.26996 D29 -0.36838 -0.00396 0.00000 -0.07482 -0.07486 -0.44324 D30 -3.14027 -0.00261 0.00000 -0.04335 -0.04357 3.09934 D31 -1.45102 -0.00517 0.00000 -0.06775 -0.06776 -1.51877 D32 3.08368 -0.00047 0.00000 -0.03256 -0.03247 3.05121 D33 0.31179 0.00088 0.00000 -0.00109 -0.00118 0.31060 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.10645 -0.00023 0.00000 -0.00230 -0.00335 2.10311 D36 -2.13118 -0.00063 0.00000 -0.01378 -0.01520 -2.14638 D37 -2.10645 0.00023 0.00000 0.00230 0.00335 -2.10311 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.04556 -0.00040 0.00000 -0.01149 -0.01185 2.03370 D40 2.13118 0.00063 0.00000 0.01378 0.01520 2.14638 D41 -2.04556 0.00040 0.00000 0.01149 0.01185 -2.03370 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008656 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.183695 0.001800 NO RMS Displacement 0.062406 0.001200 NO Predicted change in Energy=-8.342179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694566 0.104397 -0.895962 2 1 0 0.367365 1.091456 -1.158702 3 1 0 1.471017 0.056033 -0.155468 4 6 0 -0.861182 -0.381168 0.612658 5 1 0 -0.127223 -0.442794 1.394357 6 1 0 -1.419669 0.533705 0.574198 7 6 0 -1.360605 -1.539184 0.059310 8 1 0 -2.145456 -1.449586 -0.672634 9 6 0 0.513403 -0.954287 -1.757929 10 1 0 -0.225205 -0.850257 -2.534714 11 6 0 -0.642634 -2.715144 0.090011 12 1 0 0.089360 -2.869240 0.860403 13 1 0 -1.024021 -3.601685 -0.377679 14 6 0 0.916152 -2.228632 -1.421555 15 1 0 1.710132 -2.363381 -0.711271 16 1 0 0.735539 -3.052508 -2.083937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072557 0.000000 3 H 1.074033 1.815662 0.000000 4 C 2.220825 2.610683 2.494056 0.000000 5 H 2.494056 3.019379 2.281482 1.074033 0.000000 6 H 2.610683 2.550984 3.019379 1.072557 1.815662 7 C 2.799577 3.374863 3.257136 1.377177 2.122652 8 H 3.245067 3.606581 3.951358 2.107807 3.059305 9 C 1.377177 2.136695 2.122652 2.799577 3.257136 10 H 2.107807 2.452509 3.059305 3.245067 3.951358 11 C 3.272623 4.131536 3.493881 2.401743 2.670308 12 H 3.506225 4.454345 3.390899 2.674960 2.493924 13 H 4.117912 4.956968 4.433227 3.373279 3.731347 14 C 2.401743 3.375388 2.670308 3.272623 3.493881 15 H 2.674960 3.733513 2.493924 3.506225 3.390899 16 H 3.373279 4.261931 3.731347 4.117912 4.433227 6 7 8 9 10 6 H 0.000000 7 C 2.136695 0.000000 8 H 2.452509 1.076922 0.000000 9 C 3.374863 2.675138 2.914226 0.000000 10 H 3.606581 2.914226 2.741149 1.076922 0.000000 11 C 3.375388 1.378154 2.107543 2.802128 3.246727 12 H 3.733513 2.124429 3.059415 3.271471 3.962584 13 H 4.261931 2.134984 2.444615 3.358196 3.586261 14 C 4.131536 2.802128 3.246727 1.378154 2.107543 15 H 4.454345 3.271471 3.962584 2.124429 3.059415 16 H 4.956968 3.358196 3.586261 2.134984 2.444615 11 12 13 14 15 11 C 0.000000 12 H 1.073809 0.000000 13 H 1.072448 1.819049 0.000000 14 C 2.225160 2.510238 2.596002 0.000000 15 H 2.510238 2.313645 3.019979 1.073809 0.000000 16 H 2.596002 3.019979 2.511765 1.072448 1.819049 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 -1.200759 1.110412 2 1 0 -0.313473 -2.132418 1.275492 3 1 0 1.264365 -1.244220 1.140741 4 6 0 0.191640 -1.200759 -1.110412 5 1 0 1.264365 -1.244220 -1.140741 6 1 0 -0.313473 -2.132418 -1.275492 7 6 0 -0.444568 -0.000652 -1.337569 8 1 0 -1.520984 0.000110 -1.370575 9 6 0 -0.444568 -0.000652 1.337569 10 1 0 -1.520984 0.000110 1.370575 11 6 0 0.191640 1.200983 -1.112580 12 1 0 1.263433 1.249653 -1.156823 13 1 0 -0.325619 2.129450 -1.255883 14 6 0 0.191640 1.200983 1.112580 15 1 0 1.263433 1.249653 1.156823 16 1 0 -0.325619 2.129450 1.255883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200446 3.7210033 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 228.5940984778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)twist.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007953750 -0.001273988 0.003465820 2 1 -0.000250034 -0.000068221 -0.000626708 3 1 0.001485448 0.000682023 -0.001755407 4 6 0.003541512 0.002313800 -0.007681218 5 1 -0.001852109 -0.000359662 0.001481046 6 1 -0.000580200 -0.000171269 -0.000306544 7 6 -0.000921925 -0.004104911 0.011279752 8 1 -0.002252039 -0.000956499 0.003926900 9 6 0.011975830 -0.000079391 -0.001227293 10 1 0.003988699 0.000991299 -0.002124788 11 6 0.002343021 0.003745334 -0.008786946 12 1 -0.001186926 -0.000696335 0.000799840 13 1 -0.000915874 -0.000339915 0.001056440 14 6 -0.009466841 0.000059356 0.002665162 15 1 0.000952567 -0.000028578 -0.001274842 16 1 0.001092623 0.000286958 -0.000891214 ------------------------------------------------------------------- Cartesian Forces: Max 0.011975830 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 0.001831454 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: R3 R14 R9 R11 R4 1 0.58119 -0.56455 0.18452 0.18452 -0.17673 R7 D11 D21 D20 D10 1 -0.17673 0.13715 -0.13715 -0.13435 0.13435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00422 -0.00242 -0.00091 -0.21970 2 R2 -0.00351 0.00096 0.00000 0.00608 3 R3 0.57520 0.58119 0.00000 0.01558 4 R4 -0.06564 -0.17673 -0.01029 0.01668 5 R5 -0.00351 0.00096 0.00000 0.02061 6 R6 -0.00422 -0.00242 -0.00539 0.02453 7 R7 -0.06564 -0.17673 0.00000 0.03993 8 R8 0.00000 0.01977 0.00000 0.05167 9 R9 0.06510 0.18452 -0.00054 0.05245 10 R10 0.00000 0.01977 0.00000 0.05970 11 R11 0.06510 0.18452 0.00000 0.06282 12 R12 0.00342 -0.00100 0.00007 0.06565 13 R13 0.00411 -0.00110 -0.00115 0.06685 14 R14 -0.57780 -0.56455 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 0.01422 0.00162 -0.00010 0.08064 18 A2 -0.04302 -0.02793 -0.00012 0.08117 19 A3 0.03623 0.02742 0.00000 0.08117 20 A4 -0.01114 -0.00234 0.00000 0.08705 21 A5 0.01479 0.02205 0.00063 0.09230 22 A6 -0.10674 -0.09508 0.00028 0.09495 23 A7 -0.01114 -0.00234 0.00000 0.14923 24 A8 -0.04302 -0.02793 0.00087 0.15032 25 A9 -0.10674 -0.09508 0.00000 0.15038 26 A10 0.01422 0.00162 -0.00475 0.16118 27 A11 0.01479 0.02205 0.00000 0.18678 28 A12 0.03623 0.02742 0.00643 0.31817 29 A13 0.01136 0.01598 -0.00013 0.36028 30 A14 -0.00038 -0.03969 0.00000 0.36030 31 A15 -0.01143 0.02136 0.00000 0.36030 32 A16 0.01136 0.01598 -0.00012 0.36031 33 A17 -0.00038 -0.03969 0.00016 0.36056 34 A18 -0.01143 0.02136 0.00000 0.36058 35 A19 -0.01508 -0.02090 0.00000 0.36058 36 A20 -0.03409 -0.02630 0.00025 0.36064 37 A21 0.10939 0.10491 0.00000 0.36369 38 A22 -0.01396 -0.00428 -0.00458 0.38766 39 A23 0.00806 0.02501 0.00000 0.39286 40 A24 0.04273 0.00062 0.00032 0.40657 41 A25 0.10939 0.10491 0.00000 0.41442 42 A26 -0.01508 -0.02090 -0.00842 0.49082 43 A27 -0.03409 -0.02630 0.000001000.00000 44 A28 0.00806 0.02501 0.000001000.00000 45 A29 0.04273 0.00062 0.000001000.00000 46 A30 -0.01396 -0.00428 0.000001000.00000 47 D1 -0.00775 0.00180 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00662 -0.00787 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00775 -0.00180 0.000001000.00000 52 D6 0.00112 -0.00967 0.000001000.00000 53 D7 -0.00112 0.00967 0.000001000.00000 54 D8 0.00662 0.00787 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16840 0.13435 0.000001000.00000 57 D11 0.17204 0.13715 0.000001000.00000 58 D12 -0.01580 -0.00774 0.000001000.00000 59 D13 -0.01217 -0.00494 0.000001000.00000 60 D14 0.05681 0.04590 0.000001000.00000 61 D15 0.06045 0.04870 0.000001000.00000 62 D16 -0.05681 -0.04590 0.000001000.00000 63 D17 -0.06045 -0.04870 0.000001000.00000 64 D18 0.01580 0.00774 0.000001000.00000 65 D19 0.01217 0.00494 0.000001000.00000 66 D20 -0.16840 -0.13435 0.000001000.00000 67 D21 -0.17204 -0.13715 0.000001000.00000 68 D22 0.01542 0.02820 0.000001000.00000 69 D23 -0.16801 -0.11978 0.000001000.00000 70 D24 -0.05563 -0.05866 0.000001000.00000 71 D25 0.01621 0.02438 0.000001000.00000 72 D26 -0.16722 -0.12360 0.000001000.00000 73 D27 -0.05484 -0.06248 0.000001000.00000 74 D28 0.05563 0.05866 0.000001000.00000 75 D29 -0.01542 -0.02820 0.000001000.00000 76 D30 0.16801 0.11978 0.000001000.00000 77 D31 0.05484 0.06248 0.000001000.00000 78 D32 -0.01621 -0.02438 0.000001000.00000 79 D33 0.16722 0.12360 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00220 -0.00074 0.000001000.00000 82 D36 -0.00575 -0.00073 0.000001000.00000 83 D37 -0.00220 0.00074 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00795 0.00001 0.000001000.00000 86 D40 0.00575 0.00073 0.000001000.00000 87 D41 0.00795 -0.00001 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=3.738677509D-06 Lambda=-6.09345757D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05295695 RMS(Int)= 0.00223260 Iteration 2 RMS(Cart)= 0.00313689 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 2.00D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R2 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R3 4.19675 0.00105 0.00000 -0.17210 -0.17220 4.02455 R4 2.60249 -0.00054 0.00000 0.00712 0.00709 2.60958 R5 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R6 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R7 2.60249 -0.00054 0.00000 0.00712 0.00709 2.60958 R8 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03631 R9 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R10 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03631 R11 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R12 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R13 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R14 4.20494 0.00156 0.00000 -0.15604 -0.15594 4.04901 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 2.01626 0.00026 0.00000 -0.00565 -0.00609 2.01017 A2 1.72532 0.00175 0.00000 0.01397 0.01438 1.73970 A3 2.11064 -0.00080 0.00000 -0.01110 -0.01246 2.09818 A4 1.59904 -0.00187 0.00000 -0.01296 -0.01249 1.58655 A5 2.08519 -0.00031 0.00000 -0.00867 -0.00909 2.07610 A6 1.73650 0.00215 0.00000 0.06007 0.05922 1.79572 A7 1.59904 -0.00187 0.00000 -0.01296 -0.01249 1.58655 A8 1.72532 0.00175 0.00000 0.01397 0.01438 1.73970 A9 1.73650 0.00215 0.00000 0.06007 0.05922 1.79572 A10 2.01626 0.00026 0.00000 -0.00565 -0.00609 2.01017 A11 2.08519 -0.00031 0.00000 -0.00867 -0.00909 2.07610 A12 2.11064 -0.00080 0.00000 -0.01110 -0.01246 2.09818 A13 2.05717 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A14 2.11720 0.00208 0.00000 -0.01010 -0.01061 2.10660 A15 2.05534 -0.00127 0.00000 0.00026 0.00019 2.05554 A16 2.05717 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A17 2.11720 0.00208 0.00000 -0.01010 -0.01061 2.10660 A18 2.05534 -0.00127 0.00000 0.00026 0.00019 2.05554 A19 2.08698 -0.00019 0.00000 -0.00839 -0.00844 2.07854 A20 2.10643 -0.00066 0.00000 -0.00719 -0.00985 2.09659 A21 1.73478 0.00214 0.00000 0.05726 0.05647 1.79125 A22 2.02268 -0.00004 0.00000 -0.01242 -0.01260 2.01008 A23 1.61201 -0.00237 0.00000 -0.02972 -0.02918 1.58283 A24 1.70482 0.00241 0.00000 0.04168 0.04164 1.74646 A25 1.73478 0.00214 0.00000 0.05726 0.05647 1.79125 A26 2.08698 -0.00019 0.00000 -0.00839 -0.00844 2.07854 A27 2.10643 -0.00066 0.00000 -0.00719 -0.00985 2.09659 A28 1.61201 -0.00237 0.00000 -0.02972 -0.02918 1.58283 A29 1.70482 0.00241 0.00000 0.04168 0.04164 1.74646 A30 2.02268 -0.00004 0.00000 -0.01242 -0.01260 2.01008 D1 -2.02711 -0.00010 0.00000 0.00667 0.00711 -2.02000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.15733 0.00033 0.00000 0.01043 0.01117 2.16850 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.02711 0.00010 0.00000 -0.00667 -0.00711 2.02000 D6 -2.09875 0.00043 0.00000 0.00377 0.00406 -2.09468 D7 2.09875 -0.00043 0.00000 -0.00377 -0.00406 2.09468 D8 -2.15733 -0.00033 0.00000 -0.01043 -0.01117 -2.16850 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.33931 -0.00020 0.00000 0.02115 0.02151 -0.31780 D11 -3.12770 0.00157 0.00000 0.05426 0.05477 -3.07293 D12 -3.06715 0.00209 0.00000 0.09295 0.09258 -2.97456 D13 0.42766 0.00386 0.00000 0.12607 0.12584 0.55349 D14 1.51750 0.00309 0.00000 0.07473 0.07478 1.59228 D15 -1.27088 0.00486 0.00000 0.10785 0.10803 -1.16285 D16 -1.51750 -0.00309 0.00000 -0.07473 -0.07478 -1.59228 D17 1.27088 -0.00486 0.00000 -0.10785 -0.10803 1.16285 D18 3.06715 -0.00209 0.00000 -0.09295 -0.09258 2.97456 D19 -0.42766 -0.00386 0.00000 -0.12607 -0.12584 -0.55349 D20 0.33931 0.00020 0.00000 -0.02115 -0.02151 0.31780 D21 3.12770 -0.00157 0.00000 -0.05426 -0.05477 3.07293 D22 0.44324 0.00330 0.00000 0.10648 0.10629 0.54953 D23 -3.09934 0.00075 0.00000 0.02368 0.02419 -3.07516 D24 -1.26996 0.00486 0.00000 0.10934 0.10945 -1.16052 D25 -3.05121 0.00153 0.00000 0.07324 0.07289 -2.97832 D26 -0.31060 -0.00102 0.00000 -0.00957 -0.00921 -0.31982 D27 1.51877 0.00309 0.00000 0.07609 0.07605 1.59482 D28 1.26996 -0.00486 0.00000 -0.10934 -0.10945 1.16052 D29 -0.44324 -0.00330 0.00000 -0.10648 -0.10629 -0.54953 D30 3.09934 -0.00075 0.00000 -0.02368 -0.02419 3.07516 D31 -1.51877 -0.00309 0.00000 -0.07609 -0.07605 -1.59482 D32 3.05121 -0.00153 0.00000 -0.07324 -0.07289 2.97832 D33 0.31060 0.00102 0.00000 0.00957 0.00921 0.31982 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.10311 -0.00039 0.00000 -0.00670 -0.00756 2.09555 D36 -2.14638 -0.00057 0.00000 -0.01968 -0.02142 -2.16779 D37 -2.10311 0.00039 0.00000 0.00670 0.00756 -2.09555 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.03370 -0.00017 0.00000 -0.01298 -0.01386 2.01985 D40 2.14638 0.00057 0.00000 0.01968 0.02142 2.16779 D41 -2.03370 0.00017 0.00000 0.01298 0.01386 -2.01985 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004861 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.210664 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 0.658848 0.093024 -0.869384 2 1 0 0.341044 1.080064 -1.144933 3 1 0 1.424241 0.052933 -0.117869 4 6 0 -0.833064 -0.372617 0.577334 5 1 0 -0.091355 -0.420100 1.351815 6 1 0 -1.403563 0.535554 0.546825 7 6 0 -1.372749 -1.548890 0.095577 8 1 0 -2.222295 -1.479691 -0.563697 9 6 0 0.550668 -0.948572 -1.769574 10 1 0 -0.113727 -0.821585 -2.608391 11 6 0 -0.620741 -2.703905 0.055468 12 1 0 0.134223 -2.861434 0.802336 13 1 0 -1.028629 -3.597390 -0.376677 14 6 0 0.880239 -2.235434 -1.400042 15 1 0 1.653307 -2.387313 -0.670730 16 1 0 0.735092 -3.046915 -2.086970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072928 0.000000 3 H 1.073410 1.811953 0.000000 4 C 2.129698 2.540672 2.399964 0.000000 5 H 2.399964 2.944693 2.163508 1.073410 0.000000 6 H 2.540672 2.490420 2.944693 1.072928 1.811953 7 C 2.784675 3.374515 3.230255 1.380930 2.119970 8 H 3.296644 3.668909 3.980569 2.111286 3.054968 9 C 1.380930 2.132952 2.119970 2.784675 3.230255 10 H 2.111286 2.442293 3.054968 3.296644 3.980569 11 C 3.211777 4.084656 3.436882 2.398401 2.678905 12 H 3.434924 4.401141 3.317297 2.679642 2.512554 13 H 4.087725 4.934045 4.405498 3.368612 3.736488 14 C 2.398401 3.368729 2.678905 3.211777 3.436882 15 H 2.679642 3.737593 2.512554 3.434924 3.317297 16 H 3.368612 4.251430 3.736488 4.087725 4.405498 6 7 8 9 10 6 H 0.000000 7 C 2.132952 0.000000 8 H 2.442293 1.077571 0.000000 9 C 3.374515 2.745670 3.070106 0.000000 10 H 3.668909 3.070106 3.009973 1.077571 0.000000 11 C 3.368729 1.378834 2.108802 2.790013 3.300961 12 H 3.737593 2.119728 3.054250 3.232211 3.981900 13 H 4.251430 2.130210 2.438128 3.383871 3.677321 14 C 4.084656 2.790013 3.300961 1.378834 2.108802 15 H 4.401141 3.232211 3.981900 2.119728 3.054250 16 H 4.934045 3.383871 3.677321 2.130210 2.438128 11 12 13 14 15 11 C 0.000000 12 H 1.073591 0.000000 13 H 1.073051 1.812161 0.000000 14 C 2.142643 2.408088 2.558511 0.000000 15 H 2.408088 2.168485 2.956947 1.073591 0.000000 16 H 2.558511 2.956947 2.517705 1.073051 1.812161 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 -1.199316 1.064849 2 1 0 -0.325567 -2.126430 1.245210 3 1 0 1.255230 -1.256065 1.081754 4 6 0 0.183455 -1.199316 -1.064849 5 1 0 1.255230 -1.256065 -1.081754 6 1 0 -0.325567 -2.126430 -1.245210 7 6 0 -0.427382 0.000264 -1.372835 8 1 0 -1.496819 0.000887 -1.504987 9 6 0 -0.427382 0.000264 1.372835 10 1 0 -1.496819 0.000887 1.504987 11 6 0 0.183455 1.199076 -1.071321 12 1 0 1.255432 1.256487 -1.084243 13 1 0 -0.325443 2.124978 -1.258852 14 6 0 0.183455 1.199076 1.071321 15 1 0 1.255432 1.256487 1.084243 16 1 0 -0.325443 2.124978 1.258852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572980 3.8028895 2.4156502 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 229.6910023891 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: "H:\Transition structures experiment\OTCABTS(e)twist.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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 -0.004174521 0.000851558 0.001264437 2 1 0.001151459 0.000585037 -0.001008382 3 1 0.002040686 0.000965565 -0.001663769 4 6 0.000865241 0.002424519 -0.003622657 5 1 -0.001841466 -0.000246094 0.002100781 6 1 -0.001117609 -0.000123163 0.001191949 7 6 0.000453470 -0.001428554 0.003194390 8 1 -0.000179486 -0.000426227 0.002274514 9 6 0.003486253 -0.000481992 0.000253479 10 1 0.002292000 0.000345149 -0.000122103 11 6 -0.001269202 -0.000551325 -0.002182749 12 1 -0.001510805 -0.000729359 0.001469902 13 1 -0.000464027 -0.000500287 0.000484353 14 6 -0.001932044 -0.000758205 -0.001539986 15 1 0.001594412 0.000239811 -0.001541249 16 1 0.000605638 -0.000166433 -0.000552909 ------------------------------------------------------------------- Cartesian Forces: Max 0.004174521 RMS 0.001587618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004107717 RMS 0.001128702 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: R3 R14 R9 R11 R4 1 0.58958 -0.56419 0.18365 0.18365 -0.17609 R7 D11 D21 D20 D10 1 -0.17609 0.13259 -0.13259 -0.13131 0.13131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00420 -0.00243 -0.00155 -0.21944 2 R2 -0.00349 0.00099 0.00000 0.00603 3 R3 0.57716 0.58958 0.00000 0.01450 4 R4 -0.06499 -0.17609 0.00299 0.01631 5 R5 -0.00349 0.00099 0.00000 0.02078 6 R6 -0.00420 -0.00243 -0.00103 0.02520 7 R7 -0.06499 -0.17609 0.00000 0.04138 8 R8 0.00000 0.01974 -0.00013 0.04965 9 R9 0.06475 0.18365 0.00000 0.05252 10 R10 0.00000 0.01974 0.00084 0.06227 11 R11 0.06475 0.18365 0.00000 0.06269 12 R12 0.00344 -0.00100 0.00000 0.06393 13 R13 0.00414 -0.00113 0.00000 0.06600 14 R14 -0.57921 -0.56419 -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 0.01633 0.00433 0.00064 0.08189 18 A2 -0.04456 -0.03168 -0.00214 0.08283 19 A3 0.04257 0.03141 0.00000 0.08286 20 A4 -0.01048 -0.00282 0.00000 0.08679 21 A5 0.01826 0.02492 0.00077 0.09689 22 A6 -0.10734 -0.09268 0.00169 0.09892 23 A7 -0.01048 -0.00282 -0.00018 0.14849 24 A8 -0.04456 -0.03168 0.00000 0.14872 25 A9 -0.10734 -0.09268 0.00000 0.15777 26 A10 0.01633 0.00433 -0.00018 0.16237 27 A11 0.01826 0.02492 0.00000 0.19091 28 A12 0.04257 0.03141 0.00601 0.31542 29 A13 0.01032 0.01430 0.00051 0.36029 30 A14 -0.00016 -0.03713 0.00000 0.36030 31 A15 -0.01043 0.02067 0.00000 0.36030 32 A16 0.01032 0.01430 0.00002 0.36031 33 A17 -0.00016 -0.03713 0.00023 0.36057 34 A18 -0.01043 0.02067 0.00000 0.36058 35 A19 -0.01769 -0.02277 0.00000 0.36058 36 A20 -0.04275 -0.03215 0.00068 0.36064 37 A21 0.10874 0.10292 0.00000 0.36369 38 A22 -0.01628 -0.00635 -0.00531 0.38702 39 A23 0.00898 0.02545 0.00000 0.39298 40 A24 0.04430 0.00114 0.00217 0.40600 41 A25 0.10874 0.10292 0.00000 0.41483 42 A26 -0.01769 -0.02277 -0.00270 0.48958 43 A27 -0.04275 -0.03215 0.000001000.00000 44 A28 0.00898 0.02545 0.000001000.00000 45 A29 0.04430 0.00114 0.000001000.00000 46 A30 -0.01628 -0.00635 0.000001000.00000 47 D1 -0.01014 -0.00070 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.01006 -0.01183 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.01014 0.00070 0.000001000.00000 52 D6 0.00008 -0.01113 0.000001000.00000 53 D7 -0.00008 0.01113 0.000001000.00000 54 D8 0.01006 0.01183 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16597 0.13131 0.000001000.00000 57 D11 0.16897 0.13259 0.000001000.00000 58 D12 -0.01554 -0.00914 0.000001000.00000 59 D13 -0.01254 -0.00786 0.000001000.00000 60 D14 0.05479 0.04135 0.000001000.00000 61 D15 0.05779 0.04263 0.000001000.00000 62 D16 -0.05479 -0.04135 0.000001000.00000 63 D17 -0.05779 -0.04263 0.000001000.00000 64 D18 0.01554 0.00914 0.000001000.00000 65 D19 0.01254 0.00786 0.000001000.00000 66 D20 -0.16597 -0.13131 0.000001000.00000 67 D21 -0.16897 -0.13259 0.000001000.00000 68 D22 0.01470 0.02485 0.000001000.00000 69 D23 -0.16664 -0.11820 0.000001000.00000 70 D24 -0.05506 -0.05942 0.000001000.00000 71 D25 0.01615 0.02221 0.000001000.00000 72 D26 -0.16520 -0.12084 0.000001000.00000 73 D27 -0.05361 -0.06206 0.000001000.00000 74 D28 0.05506 0.05942 0.000001000.00000 75 D29 -0.01470 -0.02485 0.000001000.00000 76 D30 0.16664 0.11820 0.000001000.00000 77 D31 0.05361 0.06206 0.000001000.00000 78 D32 -0.01615 -0.02221 0.000001000.00000 79 D33 0.16520 0.12084 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00030 -0.00202 0.000001000.00000 82 D36 -0.01071 -0.00322 0.000001000.00000 83 D37 0.00030 0.00202 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01041 -0.00121 0.000001000.00000 86 D40 0.01071 0.00322 0.000001000.00000 87 D41 0.01041 0.00121 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=1.101031036D-05 Lambda=-1.06528919D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01541059 RMS(Int)= 0.00026150 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 9.77D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R2 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R3 4.02455 0.00312 0.00000 -0.02300 -0.02301 4.00154 R4 2.60958 0.00151 0.00000 0.00691 0.00691 2.61649 R5 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R6 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R7 2.60958 0.00151 0.00000 0.00691 0.00691 2.61649 R8 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R9 2.60562 0.00063 0.00000 0.00599 0.00599 2.61161 R10 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R11 2.60562 0.00063 0.00000 0.00599 0.00599 2.61161 R12 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R13 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R14 4.04901 0.00411 0.00000 -0.03096 -0.03095 4.01806 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 2.01017 -0.00025 0.00000 -0.00934 -0.00992 2.00025 A2 1.73970 0.00156 0.00000 0.01480 0.01493 1.75463 A3 2.09818 -0.00046 0.00000 -0.00789 -0.00820 2.08998 A4 1.58655 0.00104 0.00000 0.02659 0.02663 1.61318 A5 2.07610 -0.00042 0.00000 -0.00633 -0.00679 2.06931 A6 1.79572 -0.00013 0.00000 0.00948 0.00938 1.80510 A7 1.58655 0.00104 0.00000 0.02659 0.02663 1.61318 A8 1.73970 0.00156 0.00000 0.01480 0.01493 1.75463 A9 1.79572 -0.00013 0.00000 0.00948 0.00938 1.80510 A10 2.01017 -0.00025 0.00000 -0.00934 -0.00992 2.00025 A11 2.07610 -0.00042 0.00000 -0.00633 -0.00679 2.06931 A12 2.09818 -0.00046 0.00000 -0.00789 -0.00820 2.08998 A13 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A14 2.10660 0.00300 0.00000 0.00496 0.00488 2.11148 A15 2.05554 -0.00137 0.00000 -0.00101 -0.00099 2.05455 A16 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A17 2.10660 0.00300 0.00000 0.00496 0.00488 2.11148 A18 2.05554 -0.00137 0.00000 -0.00101 -0.00099 2.05455 A19 2.07854 -0.00040 0.00000 -0.00744 -0.00778 2.07076 A20 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A21 1.79125 -0.00025 0.00000 0.01114 0.01104 1.80229 A22 2.01008 -0.00023 0.00000 -0.00962 -0.01004 2.00004 A23 1.58283 0.00075 0.00000 0.01806 0.01813 1.60096 A24 1.74646 0.00109 0.00000 0.01577 0.01585 1.76231 A25 1.79125 -0.00025 0.00000 0.01114 0.01104 1.80229 A26 2.07854 -0.00040 0.00000 -0.00744 -0.00778 2.07076 A27 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A28 1.58283 0.00075 0.00000 0.01806 0.01813 1.60096 A29 1.74646 0.00109 0.00000 0.01577 0.01585 1.76231 A30 2.01008 -0.00023 0.00000 -0.00962 -0.01004 2.00004 D1 -2.02000 -0.00011 0.00000 0.00280 0.00274 -2.01726 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.16850 0.00007 0.00000 0.00067 0.00058 2.16908 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.02000 0.00011 0.00000 -0.00280 -0.00274 2.01726 D6 -2.09468 0.00017 0.00000 -0.00213 -0.00216 -2.09684 D7 2.09468 -0.00017 0.00000 0.00213 0.00216 2.09684 D8 -2.16850 -0.00007 0.00000 -0.00067 -0.00058 -2.16908 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.31780 -0.00078 0.00000 0.00566 0.00579 -0.31201 D11 -3.07293 -0.00054 0.00000 0.00225 0.00242 -3.07051 D12 -2.97456 0.00188 0.00000 0.06226 0.06210 -2.91246 D13 0.55349 0.00212 0.00000 0.05885 0.05873 0.61222 D14 1.59228 0.00086 0.00000 0.02712 0.02713 1.61941 D15 -1.16285 0.00110 0.00000 0.02371 0.02376 -1.13909 D16 -1.59228 -0.00086 0.00000 -0.02712 -0.02713 -1.61941 D17 1.16285 -0.00110 0.00000 -0.02371 -0.02376 1.13909 D18 2.97456 -0.00188 0.00000 -0.06226 -0.06210 2.91246 D19 -0.55349 -0.00212 0.00000 -0.05885 -0.05873 -0.61222 D20 0.31780 0.00078 0.00000 -0.00566 -0.00579 0.31201 D21 3.07293 0.00054 0.00000 -0.00225 -0.00242 3.07051 D22 0.54953 0.00177 0.00000 0.04854 0.04844 0.59797 D23 -3.07516 0.00002 0.00000 -0.00271 -0.00257 -3.07773 D24 -1.16052 0.00115 0.00000 0.02280 0.02287 -1.13765 D25 -2.97832 0.00148 0.00000 0.05160 0.05146 -2.92685 D26 -0.31982 -0.00027 0.00000 0.00035 0.00045 -0.31937 D27 1.59482 0.00087 0.00000 0.02586 0.02589 1.62071 D28 1.16052 -0.00115 0.00000 -0.02280 -0.02287 1.13765 D29 -0.54953 -0.00177 0.00000 -0.04854 -0.04844 -0.59797 D30 3.07516 -0.00002 0.00000 0.00271 0.00257 3.07773 D31 -1.59482 -0.00087 0.00000 -0.02586 -0.02589 -1.62071 D32 2.97832 -0.00148 0.00000 -0.05160 -0.05146 2.92685 D33 0.31982 0.00027 0.00000 -0.00035 -0.00045 0.31937 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09555 -0.00025 0.00000 -0.00129 -0.00130 2.09425 D36 -2.16779 -0.00022 0.00000 -0.00589 -0.00588 -2.17367 D37 -2.09555 0.00025 0.00000 0.00129 0.00130 -2.09425 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01985 0.00003 0.00000 -0.00459 -0.00458 2.01526 D40 2.16779 0.00022 0.00000 0.00589 0.00588 2.17367 D41 -2.01985 -0.00003 0.00000 0.00459 0.00458 -2.01526 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004108 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.063277 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 0.653599 0.096010 -0.864873 2 1 0 0.344018 1.082247 -1.155650 3 1 0 1.437520 0.071521 -0.131328 4 6 0 -0.829782 -0.366969 0.573573 5 1 0 -0.109613 -0.411355 1.368937 6 1 0 -1.414376 0.533434 0.549477 7 6 0 -1.372923 -1.551426 0.105443 8 1 0 -2.239942 -1.487398 -0.530652 9 6 0 0.560832 -0.947881 -1.769733 10 1 0 -0.080242 -0.813334 -2.624928 11 6 0 -0.616592 -2.706614 0.046819 12 1 0 0.124936 -2.875417 0.804857 13 1 0 -1.037256 -3.600637 -0.373837 14 6 0 0.872913 -2.241724 -1.397565 15 1 0 1.659817 -2.396365 -0.683528 16 1 0 0.738629 -3.046366 -2.095926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073805 0.000000 3 H 1.073880 1.807360 0.000000 4 C 2.117522 2.543275 2.414502 0.000000 5 H 2.414502 2.968193 2.208525 1.073880 0.000000 6 H 2.543275 2.510100 2.968193 1.073805 1.807360 7 C 2.786099 3.387399 3.254014 1.384589 2.119465 8 H 3.315338 3.697370 4.014152 2.112634 3.050346 9 C 1.384589 2.132024 2.119465 2.786099 3.254014 10 H 2.112634 2.435570 3.050346 3.315338 4.014152 11 C 3.209247 4.089520 3.459646 2.407667 2.696895 12 H 3.449183 4.422069 3.359132 2.693936 2.538662 13 H 4.094546 4.944548 4.434870 3.375980 3.750908 14 C 2.407667 3.374468 2.696895 3.209247 3.459646 15 H 2.693936 3.748996 2.538662 3.449183 3.359132 16 H 3.375980 4.252679 3.750908 4.094546 4.434870 6 7 8 9 10 6 H 0.000000 7 C 2.132024 0.000000 8 H 2.435570 1.077236 0.000000 9 C 3.387399 2.760427 3.109780 0.000000 10 H 3.697370 3.109780 3.082963 1.077236 0.000000 11 C 3.374468 1.382004 2.110740 2.789145 3.318195 12 H 3.748996 2.117951 3.050054 3.245599 4.007208 13 H 4.252679 2.131115 2.436560 3.396988 3.708416 14 C 4.089520 2.789145 3.318195 1.382004 2.110740 15 H 4.422069 3.245599 4.007208 2.117951 3.050054 16 H 4.944548 3.396988 3.708416 2.131115 2.436560 11 12 13 14 15 11 C 0.000000 12 H 1.073769 0.000000 13 H 1.073865 1.807195 0.000000 14 C 2.126263 2.410747 2.558010 0.000000 15 H 2.410747 2.191037 2.969913 1.073769 0.000000 16 H 2.558010 2.969913 2.535069 1.073865 1.807195 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 -1.204013 1.058761 2 1 0 -0.333690 -2.125828 1.255050 3 1 0 1.251692 -1.271207 1.104263 4 6 0 0.180882 -1.204013 -1.058761 5 1 0 1.251692 -1.271207 -1.104263 6 1 0 -0.333690 -2.125828 -1.255050 7 6 0 -0.421083 0.000724 -1.380214 8 1 0 -1.486179 0.000607 -1.541482 9 6 0 -0.421083 0.000724 1.380214 10 1 0 -1.486179 0.000607 1.541482 11 6 0 0.180882 1.203650 -1.063132 12 1 0 1.252266 1.267440 -1.095518 13 1 0 -0.328182 2.126829 -1.267535 14 6 0 0.180882 1.203650 1.063132 15 1 0 1.252266 1.267440 1.095518 16 1 0 -0.328182 2.126829 1.267535 --------------------------------------------------------------------- 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 229.3699439340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)twist.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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 -0.001436556 -0.000431509 -0.001149585 2 1 0.000442162 0.000116642 -0.000640294 3 1 0.000162130 0.000019035 0.000527748 4 6 -0.000988537 -0.000291677 -0.001584031 5 1 0.000499454 0.000124317 0.000200642 6 1 -0.000636937 -0.000220156 0.000406117 7 6 0.000966600 -0.000872618 0.001974820 8 1 0.000552870 -0.000125205 0.000673539 9 6 0.002164738 -0.000498667 0.000812977 10 1 0.000689632 -0.000082520 0.000540919 11 6 -0.003220462 0.000491529 0.000953259 12 1 0.000353991 -0.000103514 0.000281252 13 1 -0.000266681 0.000142236 -0.000248887 14 6 0.000697039 0.001714220 -0.002845570 15 1 0.000305947 -0.000118509 0.000327841 16 1 -0.000285388 0.000136397 -0.000230747 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220462 RMS 0.000973749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832289 RMS 0.000612766 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: R3 R14 R9 R11 R4 1 0.59822 -0.55747 0.18270 0.18270 -0.17698 R7 D11 D21 D20 D10 1 -0.17698 0.13029 -0.13029 -0.12822 0.12822 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00418 -0.00266 -0.00189 -0.21911 2 R2 -0.00348 0.00084 0.00000 0.00603 3 R3 0.57848 0.59822 0.00000 0.01426 4 R4 -0.06471 -0.17698 -0.00040 0.01690 5 R5 -0.00348 0.00084 0.00000 0.02072 6 R6 -0.00418 -0.00266 -0.00036 0.02478 7 R7 -0.06471 -0.17698 0.00000 0.04188 8 R8 0.00000 0.01965 0.00021 0.04877 9 R9 0.06462 0.18270 0.00000 0.05337 10 R10 0.00000 0.01965 0.00038 0.06088 11 R11 0.06462 0.18270 0.00000 0.06248 12 R12 0.00346 -0.00109 0.00000 0.06481 13 R13 0.00416 -0.00135 0.00000 0.06669 14 R14 -0.57947 -0.55747 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 0.01899 0.00881 0.00009 0.08168 18 A2 -0.04578 -0.03579 0.00000 0.08261 19 A3 0.04564 0.03543 0.00023 0.08278 20 A4 -0.01006 -0.00815 0.00000 0.08654 21 A5 0.02187 0.02899 -0.00034 0.09835 22 A6 -0.10765 -0.09426 -0.00012 0.10029 23 A7 -0.01006 -0.00815 -0.00001 0.14878 24 A8 -0.04578 -0.03579 0.00000 0.14904 25 A9 -0.10765 -0.09426 0.00000 0.15927 26 A10 0.01899 0.00881 -0.00107 0.16295 27 A11 0.02187 0.02899 0.00000 0.19192 28 A12 0.04564 0.03543 0.00219 0.31273 29 A13 0.01004 0.01393 0.00084 0.36027 30 A14 -0.00002 -0.03678 0.00000 0.36030 31 A15 -0.01013 0.02046 0.00000 0.36030 32 A16 0.01004 0.01393 0.00055 0.36033 33 A17 -0.00002 -0.03678 -0.00001 0.36056 34 A18 -0.01013 0.02046 0.00000 0.36058 35 A19 -0.02070 -0.02365 0.00000 0.36058 36 A20 -0.04594 -0.03352 -0.00005 0.36064 37 A21 0.10825 0.10030 0.00000 0.36369 38 A22 -0.01853 -0.00584 -0.00150 0.38586 39 A23 0.00953 0.02181 0.00000 0.39289 40 A24 0.04530 -0.00144 0.00034 0.40586 41 A25 0.10825 0.10030 0.00000 0.41519 42 A26 -0.02070 -0.02365 -0.00441 0.48879 43 A27 -0.04594 -0.03352 0.000001000.00000 44 A28 0.00953 0.02181 0.000001000.00000 45 A29 0.04530 -0.00144 0.000001000.00000 46 A30 -0.01853 -0.00584 0.000001000.00000 47 D1 -0.01099 -0.00233 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.01062 -0.01249 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.01099 0.00233 0.000001000.00000 52 D6 0.00037 -0.01016 0.000001000.00000 53 D7 -0.00037 0.01016 0.000001000.00000 54 D8 0.01062 0.01249 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16456 0.12822 0.000001000.00000 57 D11 0.16703 0.13029 0.000001000.00000 58 D12 -0.01511 -0.02173 0.000001000.00000 59 D13 -0.01264 -0.01966 0.000001000.00000 60 D14 0.05363 0.03431 0.000001000.00000 61 D15 0.05610 0.03638 0.000001000.00000 62 D16 -0.05363 -0.03431 0.000001000.00000 63 D17 -0.05610 -0.03638 0.000001000.00000 64 D18 0.01511 0.02173 0.000001000.00000 65 D19 0.01264 0.01966 0.000001000.00000 66 D20 -0.16456 -0.12822 0.000001000.00000 67 D21 -0.16703 -0.13029 0.000001000.00000 68 D22 0.01381 0.01401 0.000001000.00000 69 D23 -0.16608 -0.11674 0.000001000.00000 70 D24 -0.05485 -0.06353 0.000001000.00000 71 D25 0.01561 0.01055 0.000001000.00000 72 D26 -0.16429 -0.12021 0.000001000.00000 73 D27 -0.05306 -0.06700 0.000001000.00000 74 D28 0.05485 0.06353 0.000001000.00000 75 D29 -0.01381 -0.01401 0.000001000.00000 76 D30 0.16608 0.11674 0.000001000.00000 77 D31 0.05306 0.06700 0.000001000.00000 78 D32 -0.01561 -0.01055 0.000001000.00000 79 D33 0.16429 0.12021 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00030 -0.00117 0.000001000.00000 82 D36 -0.01144 -0.00235 0.000001000.00000 83 D37 0.00030 0.00117 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01114 -0.00117 0.000001000.00000 86 D40 0.01144 0.00235 0.000001000.00000 87 D41 0.01114 0.00117 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=1.638506931D-05 Lambda=-9.14213009D-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 1.96D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R2 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R3 4.00154 0.00108 0.00000 0.00478 0.00479 4.00632 R4 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61372 R5 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R6 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R7 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61372 R8 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R9 2.61161 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R10 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R11 2.61161 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R12 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R13 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R14 4.01806 0.00283 0.00000 -0.00752 -0.00753 4.01053 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 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A2 1.75463 0.00078 0.00000 0.00345 0.00346 1.75809 A3 2.08998 -0.00044 0.00000 -0.00321 -0.00322 2.08676 A4 1.61318 -0.00067 0.00000 -0.00310 -0.00310 1.61008 A5 2.06931 0.00018 0.00000 0.00179 0.00179 2.07110 A6 1.80510 0.00026 0.00000 0.00280 0.00278 1.80788 A7 1.61318 -0.00067 0.00000 -0.00310 -0.00310 1.61008 A8 1.75463 0.00078 0.00000 0.00345 0.00346 1.75809 A9 1.80510 0.00026 0.00000 0.00280 0.00278 1.80788 A10 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A11 2.06931 0.00018 0.00000 0.00179 0.00179 2.07110 A12 2.08998 -0.00044 0.00000 -0.00321 -0.00322 2.08676 A13 2.05389 -0.00073 0.00000 -0.00206 -0.00207 2.05183 A14 2.11148 0.00127 0.00000 0.00138 0.00137 2.11284 A15 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A16 2.05389 -0.00073 0.00000 -0.00206 -0.00207 2.05183 A17 2.11148 0.00127 0.00000 0.00138 0.00137 2.11284 A18 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A19 2.07076 0.00015 0.00000 0.00027 0.00027 2.07103 A20 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A21 1.80229 -0.00002 0.00000 0.00498 0.00496 1.80726 A22 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 A23 1.60096 -0.00052 0.00000 -0.00048 -0.00047 1.60049 A24 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A25 1.80229 -0.00002 0.00000 0.00498 0.00496 1.80726 A26 2.07076 0.00015 0.00000 0.00027 0.00027 2.07103 A27 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A28 1.60096 -0.00052 0.00000 -0.00048 -0.00047 1.60049 A29 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A30 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 D1 -2.01726 -0.00002 0.00000 0.00045 0.00045 -2.01681 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.16908 -0.00006 0.00000 -0.00101 -0.00101 2.16808 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.01726 0.00002 0.00000 -0.00045 -0.00045 2.01681 D6 -2.09684 -0.00004 0.00000 -0.00146 -0.00146 -2.09830 D7 2.09684 0.00004 0.00000 0.00146 0.00146 2.09830 D8 -2.16908 0.00006 0.00000 0.00101 0.00101 -2.16808 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.31201 -0.00047 0.00000 -0.00188 -0.00187 -0.31388 D11 -3.07051 -0.00009 0.00000 0.00455 0.00456 -3.06595 D12 -2.91246 -0.00009 0.00000 0.00146 0.00145 -2.91101 D13 0.61222 0.00028 0.00000 0.00789 0.00789 0.62011 D14 1.61941 0.00048 0.00000 0.00287 0.00286 1.62227 D15 -1.13909 0.00086 0.00000 0.00930 0.00929 -1.12979 D16 -1.61941 -0.00048 0.00000 -0.00287 -0.00286 -1.62227 D17 1.13909 -0.00086 0.00000 -0.00930 -0.00929 1.12979 D18 2.91246 0.00009 0.00000 -0.00146 -0.00145 2.91101 D19 -0.61222 -0.00028 0.00000 -0.00789 -0.00789 -0.62011 D20 0.31201 0.00047 0.00000 0.00188 0.00187 0.31388 D21 3.07051 0.00009 0.00000 -0.00455 -0.00456 3.06595 D22 0.59797 0.00042 0.00000 0.01064 0.01064 0.60862 D23 -3.07773 0.00050 0.00000 0.00295 0.00297 -3.07476 D24 -1.13765 0.00100 0.00000 0.00817 0.00817 -1.12948 D25 -2.92685 0.00002 0.00000 0.00408 0.00407 -2.92278 D26 -0.31937 0.00010 0.00000 -0.00361 -0.00361 -0.32298 D27 1.62071 0.00060 0.00000 0.00160 0.00160 1.62231 D28 1.13765 -0.00100 0.00000 -0.00817 -0.00817 1.12948 D29 -0.59797 -0.00042 0.00000 -0.01064 -0.01064 -0.60862 D30 3.07773 -0.00050 0.00000 -0.00295 -0.00297 3.07476 D31 -1.62071 -0.00060 0.00000 -0.00160 -0.00160 -1.62231 D32 2.92685 -0.00002 0.00000 -0.00408 -0.00407 2.92278 D33 0.31937 -0.00010 0.00000 0.00361 0.00361 0.32298 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09425 0.00000 0.00000 0.00100 0.00099 2.09524 D36 -2.17367 0.00007 0.00000 0.00085 0.00084 -2.17283 D37 -2.09425 0.00000 0.00000 -0.00100 -0.00099 -2.09524 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01526 0.00007 0.00000 -0.00015 -0.00015 2.01511 D40 2.17367 -0.00007 0.00000 -0.00085 -0.00084 2.17283 D41 -2.01526 -0.00007 0.00000 0.00015 0.00015 -2.01511 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.016849 0.001800 NO RMS Displacement 0.004354 0.001200 NO Predicted change in Energy=-3.759050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654085 0.095986 -0.866243 2 1 0 0.345111 1.081159 -1.162191 3 1 0 1.435767 0.074975 -0.129040 4 6 0 -0.831071 -0.367547 0.573923 5 1 0 -0.108526 -0.407014 1.368471 6 1 0 -1.420248 0.530173 0.549690 7 6 0 -1.373706 -1.552611 0.111122 8 1 0 -2.242439 -1.489098 -0.521782 9 6 0 0.566585 -0.947027 -1.770392 10 1 0 -0.071326 -0.811471 -2.627126 11 6 0 -0.615514 -2.706104 0.045164 12 1 0 0.127097 -2.878734 0.802370 13 1 0 -1.040594 -3.598397 -0.375175 14 6 0 0.871202 -2.242085 -1.396515 15 1 0 1.658506 -2.400765 -0.682648 16 1 0 0.736608 -3.043714 -2.098540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074066 0.000000 3 H 1.074679 1.808131 0.000000 4 C 2.120054 2.548773 2.414236 0.000000 5 H 2.414236 2.970640 2.204472 1.074679 0.000000 6 H 2.548773 2.520043 2.970640 1.074066 1.808131 7 C 2.790171 3.392993 3.255742 1.383118 2.119906 8 H 3.319788 3.702939 4.016188 2.109599 3.049188 9 C 1.383118 2.128966 2.119906 2.790171 3.255742 10 H 2.109599 2.429301 3.049188 3.319788 4.016188 11 C 3.208466 4.089483 3.460130 2.407260 2.700739 12 H 3.451223 4.425809 3.362222 2.697468 2.546642 13 H 4.094087 4.943462 4.436959 3.373882 3.754194 14 C 2.407260 3.372778 2.700739 3.208466 3.460130 15 H 2.697468 3.752168 2.546642 3.451223 3.362222 16 H 3.373882 4.247894 3.754194 4.094087 4.436959 6 7 8 9 10 6 H 0.000000 7 C 2.128966 0.000000 8 H 2.429301 1.076706 0.000000 9 C 3.392993 2.769758 3.121455 0.000000 10 H 3.702939 3.121455 3.099255 1.076706 0.000000 11 C 3.372778 1.381938 2.109364 2.790691 3.320678 12 H 3.752168 2.118687 3.049453 3.247114 4.009288 13 H 4.247894 2.129011 2.432091 3.399915 3.711835 14 C 4.089483 2.790691 3.320678 1.381938 2.109364 15 H 4.425809 3.247114 4.009288 2.118687 3.049453 16 H 4.943462 3.399915 3.711835 2.129011 2.432091 11 12 13 14 15 11 C 0.000000 12 H 1.074539 0.000000 13 H 1.074041 1.807769 0.000000 14 C 2.122281 2.407096 2.556889 0.000000 15 H 2.407096 2.186080 2.968838 1.074539 0.000000 16 H 2.556889 2.968838 2.536948 1.074041 1.807769 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 0.696710 -0.997871 1.060027 2 1 0 0.642467 -2.051758 1.260021 3 1 0 1.688040 -0.585055 1.102236 4 6 0 0.696710 -0.997871 -1.060027 5 1 0 1.688040 -0.585055 -1.102236 6 1 0 0.642467 -2.051758 -1.260021 7 6 0 -0.374621 -0.185628 -1.384879 8 1 0 -1.327224 -0.659656 -1.549628 9 6 0 -0.374621 -0.185628 1.384879 10 1 0 -1.327224 -0.659656 1.549628 11 6 0 -0.374621 1.157854 -1.061140 12 1 0 0.555091 1.695675 -1.093040 13 1 0 -1.243178 1.754667 -1.268474 14 6 0 -0.374621 1.157854 1.061140 15 1 0 0.555091 1.695675 1.093040 16 1 0 -1.243178 1.754667 1.268474 --------------------------------------------------------------------- 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 229.3388863850 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: "H:\Transition structures experiment\OTCABTS(e)twist.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 -0.000066111 0.000713851 -0.001032534 2 1 0.000368278 0.000088528 -0.000209575 3 1 -0.000384824 -0.000073020 0.000173323 4 6 -0.001202607 0.000359139 0.000069535 5 1 0.000180199 0.000103329 -0.000374584 6 1 -0.000219759 -0.000095005 0.000360648 7 6 0.001282182 -0.000055178 0.000544348 8 1 0.000096332 -0.000198257 0.000479468 9 6 0.000558734 -0.000280974 0.001245882 10 1 0.000518848 -0.000066385 0.000069751 11 6 -0.001952433 -0.000740328 0.001020506 12 1 -0.000129321 -0.000019586 -0.000039380 13 1 -0.000009877 0.000035622 -0.000164489 14 6 0.001161882 0.000231681 -0.001999466 15 1 -0.000033875 0.000010203 -0.000131934 16 1 -0.000167647 -0.000013619 -0.000011499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001999466 RMS 0.000633158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001841371 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: R3 R14 R9 R11 R4 1 0.61922 -0.52266 0.18213 0.18213 -0.17587 R7 D20 D10 D23 D30 1 -0.17587 -0.13587 0.13587 -0.12780 0.12780 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00417 -0.00370 -0.00099 -0.20936 2 R2 -0.00346 -0.00252 0.00000 0.00602 3 R3 0.57941 0.61922 0.00081 0.01247 4 R4 -0.06458 -0.17587 0.00000 0.01419 5 R5 -0.00346 -0.00252 0.00000 0.02077 6 R6 -0.00417 -0.00370 -0.00045 0.03069 7 R7 -0.06458 -0.17587 0.00000 0.04190 8 R8 0.00000 0.01980 -0.00026 0.05049 9 R9 0.06463 0.18213 0.00000 0.05339 10 R10 0.00000 0.01980 -0.00015 0.06140 11 R11 0.06463 0.18213 0.00000 0.06249 12 R12 0.00347 -0.00421 0.00000 0.06486 13 R13 0.00418 -0.00212 0.00000 0.06681 14 R14 -0.57905 -0.52266 -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 0.01908 0.01167 0.00016 0.08173 18 A2 -0.04605 -0.04505 0.00000 0.08276 19 A3 0.04612 0.04664 0.00022 0.08286 20 A4 -0.00934 -0.00652 0.00000 0.08672 21 A5 0.02190 0.02668 -0.00033 0.09771 22 A6 -0.10823 -0.10825 0.00010 0.10087 23 A7 -0.00934 -0.00652 0.00000 0.14849 24 A8 -0.04605 -0.04505 0.00000 0.14876 25 A9 -0.10823 -0.10825 0.00000 0.15980 26 A10 0.01908 0.01167 0.00028 0.16279 27 A11 0.02190 0.02668 0.00000 0.19235 28 A12 0.04612 0.04664 0.00279 0.28912 29 A13 0.00988 0.01579 0.00000 0.36030 30 A14 0.00008 -0.03123 0.00000 0.36030 31 A15 -0.00991 0.02075 0.00002 0.36031 32 A16 0.00988 0.01579 0.00004 0.36053 33 A17 0.00008 -0.03123 0.00000 0.36058 34 A18 -0.00991 0.02075 0.00000 0.36058 35 A19 -0.02116 -0.02392 0.00002 0.36059 36 A20 -0.04658 -0.02291 -0.00026 0.36170 37 A21 0.10790 0.08349 0.00000 0.36369 38 A22 -0.01881 -0.00274 -0.00136 0.37888 39 A23 0.00975 0.01922 0.00000 0.39309 40 A24 0.04577 -0.00960 0.00065 0.40538 41 A25 0.10790 0.08349 0.00000 0.41536 42 A26 -0.02116 -0.02392 -0.00118 0.47126 43 A27 -0.04658 -0.02291 0.000001000.00000 44 A28 0.00975 0.01922 0.000001000.00000 45 A29 0.04577 -0.00960 0.000001000.00000 46 A30 -0.01881 -0.00274 0.000001000.00000 47 D1 -0.01127 -0.00444 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.01118 -0.01020 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.01127 0.00444 0.000001000.00000 52 D6 0.00008 -0.00575 0.000001000.00000 53 D7 -0.00008 0.00575 0.000001000.00000 54 D8 0.01118 0.01020 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16403 0.13587 0.000001000.00000 57 D11 0.16601 0.11574 0.000001000.00000 58 D12 -0.01550 -0.03719 0.000001000.00000 59 D13 -0.01352 -0.05732 0.000001000.00000 60 D14 0.05295 0.02626 0.000001000.00000 61 D15 0.05492 0.00614 0.000001000.00000 62 D16 -0.05295 -0.02626 0.000001000.00000 63 D17 -0.05492 -0.00614 0.000001000.00000 64 D18 0.01550 0.03719 0.000001000.00000 65 D19 0.01352 0.05732 0.000001000.00000 66 D20 -0.16403 -0.13587 0.000001000.00000 67 D21 -0.16601 -0.11574 0.000001000.00000 68 D22 0.01314 -0.02736 0.000001000.00000 69 D23 -0.16642 -0.12780 0.000001000.00000 70 D24 -0.05552 -0.09182 0.000001000.00000 71 D25 0.01541 -0.00829 0.000001000.00000 72 D26 -0.16415 -0.10873 0.000001000.00000 73 D27 -0.05325 -0.07276 0.000001000.00000 74 D28 0.05552 0.09182 0.000001000.00000 75 D29 -0.01314 0.02736 0.000001000.00000 76 D30 0.16642 0.12780 0.000001000.00000 77 D31 0.05325 0.07276 0.000001000.00000 78 D32 -0.01541 0.00829 0.000001000.00000 79 D33 0.16415 0.10873 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00045 -0.00477 0.000001000.00000 82 D36 -0.01171 -0.00433 0.000001000.00000 83 D37 0.00045 0.00477 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01126 0.00043 0.000001000.00000 86 D40 0.01171 0.00433 0.000001000.00000 87 D41 0.01126 -0.00043 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.698341058D-06 Lambda=-9.94496804D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00959107 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 1.22D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R2 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R3 4.00632 0.00095 0.00000 0.00651 0.00652 4.01284 R4 2.61372 0.00007 0.00000 -0.00024 -0.00024 2.61348 R5 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R6 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R7 2.61372 0.00007 0.00000 -0.00024 -0.00024 2.61348 R8 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R9 2.61148 -0.00015 0.00000 0.00368 0.00368 2.61516 R10 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R11 2.61148 -0.00015 0.00000 0.00368 0.00368 2.61516 R12 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R13 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R14 4.01053 0.00184 0.00000 -0.01309 -0.01310 3.99743 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 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A2 1.75809 0.00051 0.00000 0.00817 0.00819 1.76628 A3 2.08676 -0.00009 0.00000 -0.00098 -0.00100 2.08576 A4 1.61008 -0.00044 0.00000 -0.00906 -0.00903 1.60105 A5 2.07110 0.00011 0.00000 0.00237 0.00237 2.07348 A6 1.80788 -0.00008 0.00000 0.00148 0.00142 1.80930 A7 1.61008 -0.00044 0.00000 -0.00906 -0.00903 1.60105 A8 1.75809 0.00051 0.00000 0.00817 0.00819 1.76628 A9 1.80788 -0.00008 0.00000 0.00148 0.00142 1.80930 A10 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A11 2.07110 0.00011 0.00000 0.00237 0.00237 2.07348 A12 2.08676 -0.00009 0.00000 -0.00098 -0.00100 2.08576 A13 2.05183 -0.00066 0.00000 -0.00367 -0.00366 2.04816 A14 2.11284 0.00139 0.00000 0.00988 0.00985 2.12269 A15 2.05313 -0.00068 0.00000 -0.00505 -0.00503 2.04810 A16 2.05183 -0.00066 0.00000 -0.00367 -0.00366 2.04816 A17 2.11284 0.00139 0.00000 0.00988 0.00985 2.12269 A18 2.05313 -0.00068 0.00000 -0.00505 -0.00503 2.04810 A19 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A20 2.08861 0.00000 0.00000 -0.00407 -0.00409 2.08453 A21 1.80726 -0.00024 0.00000 0.00498 0.00492 1.81217 A22 1.99966 0.00001 0.00000 -0.00268 -0.00271 1.99695 A23 1.60049 -0.00016 0.00000 0.00485 0.00485 1.60534 A24 1.76506 0.00030 0.00000 0.00362 0.00367 1.76873 A25 1.80726 -0.00024 0.00000 0.00498 0.00492 1.81217 A26 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A27 2.08861 0.00000 0.00000 -0.00407 -0.00409 2.08453 A28 1.60049 -0.00016 0.00000 0.00485 0.00485 1.60534 A29 1.76506 0.00030 0.00000 0.00362 0.00367 1.76873 A30 1.99966 0.00001 0.00000 -0.00268 -0.00271 1.99695 D1 -2.01681 0.00005 0.00000 0.00295 0.00297 -2.01383 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.16808 0.00008 0.00000 0.00294 0.00295 2.17103 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.01681 -0.00005 0.00000 -0.00295 -0.00297 2.01383 D6 -2.09830 0.00004 0.00000 -0.00001 -0.00002 -2.09832 D7 2.09830 -0.00004 0.00000 0.00001 0.00002 2.09832 D8 -2.16808 -0.00008 0.00000 -0.00294 -0.00295 -2.17103 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.31388 -0.00016 0.00000 0.00439 0.00439 -0.30949 D11 -3.06595 -0.00013 0.00000 0.00230 0.00232 -3.06363 D12 -2.91101 -0.00017 0.00000 0.00603 0.00601 -2.90500 D13 0.62011 -0.00014 0.00000 0.00395 0.00394 0.62405 D14 1.62227 0.00037 0.00000 0.01512 0.01511 1.63738 D15 -1.12979 0.00040 0.00000 0.01303 0.01303 -1.11676 D16 -1.62227 -0.00037 0.00000 -0.01512 -0.01511 -1.63738 D17 1.12979 -0.00040 0.00000 -0.01303 -0.01303 1.11676 D18 2.91101 0.00017 0.00000 -0.00603 -0.00601 2.90500 D19 -0.62011 0.00014 0.00000 -0.00395 -0.00394 -0.62405 D20 0.31388 0.00016 0.00000 -0.00439 -0.00439 0.30949 D21 3.06595 0.00013 0.00000 -0.00230 -0.00232 3.06363 D22 0.60862 0.00016 0.00000 0.01990 0.01990 0.62852 D23 -3.07476 0.00027 0.00000 0.00517 0.00520 -3.06956 D24 -1.12948 0.00048 0.00000 0.01124 0.01127 -1.11820 D25 -2.92278 0.00014 0.00000 0.02229 0.02227 -2.90051 D26 -0.32298 0.00025 0.00000 0.00755 0.00757 -0.31540 D27 1.62231 0.00046 0.00000 0.01362 0.01364 1.63595 D28 1.12948 -0.00048 0.00000 -0.01124 -0.01127 1.11820 D29 -0.60862 -0.00016 0.00000 -0.01990 -0.01990 -0.62852 D30 3.07476 -0.00027 0.00000 -0.00517 -0.00520 3.06956 D31 -1.62231 -0.00046 0.00000 -0.01362 -0.01364 -1.63595 D32 2.92278 -0.00014 0.00000 -0.02229 -0.02227 2.90051 D33 0.32298 -0.00025 0.00000 -0.00755 -0.00757 0.31540 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09524 -0.00005 0.00000 0.00210 0.00210 2.09734 D36 -2.17283 -0.00004 0.00000 0.00094 0.00093 -2.17190 D37 -2.09524 0.00005 0.00000 -0.00210 -0.00210 -2.09734 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01511 0.00002 0.00000 -0.00116 -0.00117 2.01394 D40 2.17283 0.00004 0.00000 -0.00094 -0.00093 2.17190 D41 -2.01511 -0.00002 0.00000 0.00116 0.00117 -2.01394 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001841 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.036992 0.001800 NO RMS Displacement 0.009591 0.001200 NO Predicted change in Energy=-4.769098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653646 0.100739 -0.867705 2 1 0 0.348527 1.084565 -1.172893 3 1 0 1.427412 0.085648 -0.122466 4 6 0 -0.833926 -0.363547 0.574805 5 1 0 -0.105694 -0.392849 1.364197 6 1 0 -1.431413 0.529028 0.553128 7 6 0 -1.370793 -1.553810 0.119041 8 1 0 -2.247400 -1.494905 -0.502987 9 6 0 0.574543 -0.946651 -1.767366 10 1 0 -0.051750 -0.809620 -2.632123 11 6 0 -0.612907 -2.709132 0.041777 12 1 0 0.126246 -2.891966 0.799801 13 1 0 -1.045922 -3.597396 -0.379679 14 6 0 0.868954 -2.246628 -1.395194 15 1 0 1.660099 -2.413235 -0.687587 16 1 0 0.731916 -3.042515 -2.103661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074314 0.000000 3 H 1.074394 1.806993 0.000000 4 C 2.123504 2.559233 2.408654 0.000000 5 H 2.408654 2.970841 2.188502 1.074394 0.000000 6 H 2.559233 2.540857 2.970841 1.074314 1.806993 7 C 2.794559 3.403848 3.252092 1.382994 2.121019 8 H 3.330941 3.720386 4.018356 2.107015 3.047590 9 C 1.382994 2.128455 2.121019 2.794559 3.252092 10 H 2.107015 2.424359 3.047590 3.330941 4.018356 11 C 3.213517 4.097794 3.464199 2.415520 2.715000 12 H 3.466268 4.444517 3.377839 2.713938 2.572532 13 H 4.099135 4.949186 4.443913 3.378426 3.767526 14 C 2.415520 3.378922 2.715000 3.213517 3.464199 15 H 2.713938 3.767008 2.572532 3.466268 3.377839 16 H 3.378426 4.248071 3.767526 4.099135 4.443913 6 7 8 9 10 6 H 0.000000 7 C 2.128455 0.000000 8 H 2.424359 1.076488 0.000000 9 C 3.403848 2.776960 3.140478 0.000000 10 H 3.720386 3.140478 3.134280 1.076488 0.000000 11 C 3.378922 1.383883 2.107767 2.790945 3.327580 12 H 3.767008 2.120194 3.046839 3.252010 4.018203 13 H 4.248071 2.128499 2.424711 3.402651 3.719352 14 C 4.097794 2.790945 3.327580 1.383883 2.107767 15 H 4.444517 3.252010 4.018203 2.120194 3.046839 16 H 4.949186 3.402651 3.719352 2.128499 2.424711 11 12 13 14 15 11 C 0.000000 12 H 1.074419 0.000000 13 H 1.074309 1.806318 0.000000 14 C 2.115351 2.405428 2.553938 0.000000 15 H 2.405428 2.189569 2.969780 1.074419 0.000000 16 H 2.553938 2.969780 2.537857 1.074309 1.806318 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 -0.369910 -1.163320 1.061752 2 1 0 -1.239552 -1.758574 1.270429 3 1 0 0.558001 -1.703919 1.094251 4 6 0 -0.369910 -1.163320 -1.061752 5 1 0 0.558001 -1.703919 -1.094251 6 1 0 -1.239552 -1.758574 -1.270429 7 6 0 -0.369910 0.180525 -1.388480 8 1 0 -1.323937 0.646079 -1.567140 9 6 0 -0.369910 0.180525 1.388480 10 1 0 -1.323937 0.646079 1.567140 11 6 0 0.689116 1.007666 -1.057675 12 1 0 1.685827 0.608208 -1.094785 13 1 0 0.623884 2.058979 -1.268928 14 6 0 0.689116 1.007666 1.057675 15 1 0 1.685827 0.608208 1.094785 16 1 0 0.623884 2.058979 1.268928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293266 3.7953624 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 229.1193228616 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: "H:\Transition structures experiment\OTCABTS(e)twist.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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 0.001772374 -0.000645377 -0.002494105 2 1 -0.000049897 -0.000186626 -0.000037383 3 1 -0.000244912 -0.000299123 0.000259021 4 6 -0.002143226 -0.001867475 0.001302881 5 1 0.000333616 -0.000118558 -0.000301982 6 1 0.000020665 -0.000164602 -0.000105808 7 6 0.000484253 0.001309851 -0.000069371 8 1 0.000054908 0.000032968 -0.000051602 9 6 -0.000458299 0.001015671 0.000844628 10 1 -0.000058194 -0.000002332 0.000058074 11 6 -0.000560726 0.000022007 0.000882093 12 1 0.000263640 0.000142981 -0.000073270 13 1 -0.000031262 0.000150278 -0.000052616 14 6 0.000822401 0.000453695 -0.000459134 15 1 -0.000108650 0.000026786 0.000287742 16 1 -0.000096691 0.000129857 0.000010831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494105 RMS 0.000741903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839400 RMS 0.000370657 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: R3 R14 R9 R11 R4 1 0.62423 -0.53192 0.18379 0.18379 -0.17923 R7 D20 D10 D23 D30 1 -0.17923 -0.14023 0.14023 -0.12265 0.12265 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00415 -0.00340 0.00144 -0.21004 2 R2 -0.00345 -0.00297 0.00000 0.00602 3 R3 0.58084 0.62423 0.00000 0.01412 4 R4 -0.06439 -0.17923 -0.00011 0.01569 5 R5 -0.00345 -0.00297 0.00000 0.02072 6 R6 -0.00415 -0.00340 -0.00008 0.03356 7 R7 -0.06439 -0.17923 0.00000 0.04164 8 R8 0.00000 0.01892 -0.00079 0.04948 9 R9 0.06459 0.18379 0.00000 0.05337 10 R10 0.00000 0.01892 0.00009 0.06081 11 R11 0.06459 0.18379 0.00000 0.06255 12 R12 0.00349 -0.00398 0.00000 0.06488 13 R13 0.00419 -0.00161 0.00000 0.06702 14 R14 -0.57879 -0.53192 -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 0.01894 0.00752 0.00009 0.08054 18 A2 -0.04642 -0.03329 -0.00008 0.08218 19 A3 0.04690 0.04267 0.00000 0.08292 20 A4 -0.00819 -0.00747 0.00000 0.08700 21 A5 0.02140 0.02644 0.00009 0.09686 22 A6 -0.10884 -0.10290 0.00045 0.10184 23 A7 -0.00819 -0.00747 0.00012 0.14886 24 A8 -0.04642 -0.03329 0.00000 0.14912 25 A9 -0.10884 -0.10290 0.00000 0.16020 26 A10 0.01894 0.00752 0.00143 0.16228 27 A11 0.02140 0.02644 0.00000 0.19323 28 A12 0.04690 0.04267 -0.00026 0.27549 29 A13 0.00969 0.01199 0.00000 0.36030 30 A14 0.00013 -0.02192 0.00000 0.36030 31 A15 -0.00957 0.01672 0.00012 0.36031 32 A16 0.00969 0.01199 -0.00013 0.36057 33 A17 0.00013 -0.02192 0.00000 0.36058 34 A18 -0.00957 0.01672 0.00000 0.36058 35 A19 -0.02217 -0.02683 -0.00017 0.36061 36 A20 -0.04744 -0.02827 0.00012 0.36171 37 A21 0.10741 0.09076 0.00000 0.36369 38 A22 -0.01942 -0.00787 0.00040 0.37755 39 A23 0.00968 0.02621 0.00000 0.39313 40 A24 0.04671 -0.00128 0.00091 0.40472 41 A25 0.10741 0.09076 0.00000 0.41579 42 A26 -0.02217 -0.02683 -0.00243 0.46545 43 A27 -0.04744 -0.02827 0.000001000.00000 44 A28 0.00968 0.02621 0.000001000.00000 45 A29 0.04671 -0.00128 0.000001000.00000 46 A30 -0.01942 -0.00787 0.000001000.00000 47 D1 -0.01163 -0.00174 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.01230 -0.00893 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.01163 0.00174 0.000001000.00000 52 D6 -0.00067 -0.00719 0.000001000.00000 53 D7 0.00067 0.00719 0.000001000.00000 54 D8 0.01230 0.00893 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16338 0.14023 0.000001000.00000 57 D11 0.16467 0.11661 0.000001000.00000 58 D12 -0.01615 -0.01467 0.000001000.00000 59 D13 -0.01486 -0.03829 0.000001000.00000 60 D14 0.05156 0.04691 0.000001000.00000 61 D15 0.05285 0.02329 0.000001000.00000 62 D16 -0.05156 -0.04691 0.000001000.00000 63 D17 -0.05285 -0.02329 0.000001000.00000 64 D18 0.01615 0.01467 0.000001000.00000 65 D19 0.01486 0.03829 0.000001000.00000 66 D20 -0.16338 -0.14023 0.000001000.00000 67 D21 -0.16467 -0.11661 0.000001000.00000 68 D22 0.01238 0.00222 0.000001000.00000 69 D23 -0.16666 -0.12265 0.000001000.00000 70 D24 -0.05576 -0.07403 0.000001000.00000 71 D25 0.01516 0.02484 0.000001000.00000 72 D26 -0.16388 -0.10002 0.000001000.00000 73 D27 -0.05298 -0.05140 0.000001000.00000 74 D28 0.05576 0.07403 0.000001000.00000 75 D29 -0.01238 -0.00222 0.000001000.00000 76 D30 0.16666 0.12265 0.000001000.00000 77 D31 0.05298 0.05140 0.000001000.00000 78 D32 -0.01516 -0.02484 0.000001000.00000 79 D33 0.16388 0.10002 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00057 -0.00345 0.000001000.00000 82 D36 -0.01200 -0.00547 0.000001000.00000 83 D37 0.00057 0.00345 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01143 -0.00202 0.000001000.00000 86 D40 0.01200 0.00547 0.000001000.00000 87 D41 0.01143 0.00202 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=9.919856482D-06 Lambda=-4.45619284D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277405 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 6.12D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R2 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R3 4.01284 0.00174 0.00000 0.00283 0.00283 4.01567 R4 2.61348 -0.00184 0.00000 -0.00149 -0.00149 2.61199 R5 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R6 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R7 2.61348 -0.00184 0.00000 -0.00149 -0.00149 2.61199 R8 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R9 2.61516 -0.00036 0.00000 -0.00252 -0.00252 2.61264 R10 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R11 2.61516 -0.00036 0.00000 -0.00252 -0.00252 2.61264 R12 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R13 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R14 3.99743 0.00051 0.00000 0.01230 0.01230 4.00974 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 1.99814 0.00014 0.00000 0.00133 0.00132 1.99946 A2 1.76628 -0.00003 0.00000 -0.00098 -0.00098 1.76530 A3 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08584 A4 1.60105 -0.00025 0.00000 -0.00142 -0.00142 1.59963 A5 2.07348 0.00000 0.00000 -0.00038 -0.00038 2.07310 A6 1.80930 0.00007 0.00000 0.00043 0.00043 1.80972 A7 1.60105 -0.00025 0.00000 -0.00142 -0.00142 1.59963 A8 1.76628 -0.00003 0.00000 -0.00098 -0.00098 1.76530 A9 1.80930 0.00007 0.00000 0.00043 0.00043 1.80972 A10 1.99814 0.00014 0.00000 0.00133 0.00132 1.99946 A11 2.07348 0.00000 0.00000 -0.00038 -0.00038 2.07310 A12 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08584 A13 2.04816 0.00026 0.00000 0.00209 0.00209 2.05026 A14 2.12269 -0.00055 0.00000 -0.00380 -0.00380 2.11889 A15 2.04810 0.00029 0.00000 0.00187 0.00187 2.04997 A16 2.04816 0.00026 0.00000 0.00209 0.00209 2.05026 A17 2.12269 -0.00055 0.00000 -0.00380 -0.00380 2.11889 A18 2.04810 0.00029 0.00000 0.00187 0.00187 2.04997 A19 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A20 2.08453 -0.00007 0.00000 -0.00014 -0.00015 2.08438 A21 1.81217 0.00017 0.00000 -0.00134 -0.00134 1.81083 A22 1.99695 0.00010 0.00000 0.00124 0.00124 1.99818 A23 1.60534 -0.00018 0.00000 -0.00038 -0.00038 1.60496 A24 1.76873 -0.00010 0.00000 -0.00285 -0.00285 1.76588 A25 1.81217 0.00017 0.00000 -0.00134 -0.00134 1.81083 A26 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A27 2.08453 -0.00007 0.00000 -0.00014 -0.00015 2.08438 A28 1.60534 -0.00018 0.00000 -0.00038 -0.00038 1.60496 A29 1.76873 -0.00010 0.00000 -0.00285 -0.00285 1.76588 A30 1.99695 0.00010 0.00000 0.00124 0.00124 1.99818 D1 -2.01383 -0.00008 0.00000 -0.00091 -0.00091 -2.01474 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.17103 -0.00002 0.00000 -0.00016 -0.00016 2.17087 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.01383 0.00008 0.00000 0.00091 0.00091 2.01474 D6 -2.09832 0.00006 0.00000 0.00074 0.00074 -2.09758 D7 2.09832 -0.00006 0.00000 -0.00074 -0.00074 2.09758 D8 -2.17103 0.00002 0.00000 0.00016 0.00016 -2.17087 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.30949 0.00004 0.00000 -0.00175 -0.00175 -0.31124 D11 -3.06363 -0.00003 0.00000 -0.00269 -0.00269 -3.06632 D12 -2.90500 -0.00021 0.00000 -0.00419 -0.00419 -2.90919 D13 0.62405 -0.00029 0.00000 -0.00513 -0.00513 0.61892 D14 1.63738 0.00004 0.00000 -0.00263 -0.00263 1.63475 D15 -1.11676 -0.00003 0.00000 -0.00357 -0.00357 -1.12033 D16 -1.63738 -0.00004 0.00000 0.00263 0.00263 -1.63475 D17 1.11676 0.00003 0.00000 0.00357 0.00357 1.12033 D18 2.90500 0.00021 0.00000 0.00419 0.00419 2.90919 D19 -0.62405 0.00029 0.00000 0.00513 0.00513 -0.61892 D20 0.30949 -0.00004 0.00000 0.00175 0.00175 0.31124 D21 3.06363 0.00003 0.00000 0.00269 0.00269 3.06632 D22 0.62852 -0.00019 0.00000 -0.00344 -0.00344 0.62508 D23 -3.06956 -0.00005 0.00000 0.00188 0.00189 -3.06767 D24 -1.11820 -0.00009 0.00000 -0.00269 -0.00268 -1.12089 D25 -2.90051 -0.00012 0.00000 -0.00245 -0.00245 -2.90296 D26 -0.31540 0.00002 0.00000 0.00287 0.00287 -0.31253 D27 1.63595 -0.00002 0.00000 -0.00170 -0.00170 1.63425 D28 1.11820 0.00009 0.00000 0.00269 0.00268 1.12089 D29 -0.62852 0.00019 0.00000 0.00344 0.00344 -0.62508 D30 3.06956 0.00005 0.00000 -0.00188 -0.00189 3.06767 D31 -1.63595 0.00002 0.00000 0.00170 0.00170 -1.63425 D32 2.90051 0.00012 0.00000 0.00245 0.00245 2.90296 D33 0.31540 -0.00002 0.00000 -0.00287 -0.00287 0.31253 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09734 0.00001 0.00000 0.00115 0.00115 2.09849 D36 -2.17190 0.00006 0.00000 0.00195 0.00195 -2.16995 D37 -2.09734 -0.00001 0.00000 -0.00115 -0.00115 -2.09849 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01394 0.00005 0.00000 0.00080 0.00080 2.01474 D40 2.17190 -0.00006 0.00000 -0.00195 -0.00195 2.16995 D41 -2.01394 -0.00005 0.00000 -0.00080 -0.00080 -2.01474 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.009550 0.001800 NO RMS Displacement 0.002776 0.001200 NO Predicted change in Energy=-1.733174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654308 0.098990 -0.868690 2 1 0 0.349599 1.083392 -1.171691 3 1 0 1.427495 0.080595 -0.122873 4 6 0 -0.834316 -0.365624 0.574839 5 1 0 -0.104531 -0.397566 1.362743 6 1 0 -1.429891 0.527996 0.553893 7 6 0 -1.373143 -1.553788 0.118298 8 1 0 -2.248754 -1.494825 -0.505346 9 6 0 0.573786 -0.946132 -1.769653 10 1 0 -0.054046 -0.809834 -2.633571 11 6 0 -0.614900 -2.707538 0.045026 12 1 0 0.124584 -2.888689 0.803344 13 1 0 -1.045382 -3.595954 -0.378326 14 6 0 0.871521 -2.243611 -1.396368 15 1 0 1.662436 -2.408710 -0.687923 16 1 0 0.732772 -3.040975 -2.102614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074106 0.000000 3 H 1.074430 1.807618 0.000000 4 C 2.125004 2.559623 2.408672 0.000000 5 H 2.408672 2.970325 2.186961 1.074430 0.000000 6 H 2.559623 2.540215 2.970325 1.074106 1.807618 7 C 2.795779 3.403915 3.251606 1.382208 2.120111 8 H 3.331671 3.720572 4.017840 2.107731 3.048184 9 C 1.382208 2.127625 2.120111 2.795779 3.251606 10 H 2.107731 2.425763 3.048184 3.331671 4.017840 11 C 3.212844 4.096562 3.460239 2.411101 2.707919 12 H 3.464468 4.441715 3.372255 2.708793 2.563419 13 H 4.096586 4.946886 4.438174 3.374627 3.761145 14 C 2.411101 3.375179 2.707919 3.212844 3.460239 15 H 2.708793 3.761961 2.563419 3.464468 3.372255 16 H 3.374627 4.245449 3.761145 4.096586 4.438174 6 7 8 9 10 6 H 0.000000 7 C 2.127625 0.000000 8 H 2.425763 1.076617 0.000000 9 C 3.403915 2.779233 3.141061 0.000000 10 H 3.720572 3.141061 3.132937 1.076617 0.000000 11 C 3.375179 1.382549 2.107858 2.794385 3.330273 12 H 3.761961 2.120008 3.047665 3.255092 4.020688 13 H 4.245449 2.127088 2.424662 3.402800 3.719051 14 C 4.096562 2.794385 3.330273 1.382549 2.107858 15 H 4.441715 3.255092 4.020688 2.120008 3.047665 16 H 4.946886 3.402800 3.719051 2.127088 2.424662 11 12 13 14 15 11 C 0.000000 12 H 1.074569 0.000000 13 H 1.074162 1.807038 0.000000 14 C 2.121861 2.410969 2.557295 0.000000 15 H 2.410969 2.195279 2.972823 1.074569 0.000000 16 H 2.557295 2.972823 2.538307 1.074162 1.807038 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 -0.371175 -1.160787 1.062502 2 1 0 -1.240914 -1.755900 1.270107 3 1 0 0.557208 -1.700735 1.093480 4 6 0 -0.371175 -1.160787 -1.062502 5 1 0 0.557208 -1.700735 -1.093480 6 1 0 -1.240914 -1.755900 -1.270107 7 6 0 -0.371175 0.182156 -1.389616 8 1 0 -1.324445 0.650242 -1.566469 9 6 0 -0.371175 0.182156 1.389616 10 1 0 -1.324445 0.650242 1.566469 11 6 0 0.691140 1.003674 -1.060930 12 1 0 1.686533 0.600509 -1.097639 13 1 0 0.628885 2.055621 -1.269153 14 6 0 0.691140 1.003674 1.060930 15 1 0 1.686533 0.600509 1.097639 16 1 0 0.628885 2.055621 1.269153 --------------------------------------------------------------------- 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 229.1417995415 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: "H:\Transition structures experiment\OTCABTS(e)twist.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 0.001140745 0.000436394 -0.001594233 2 1 0.000013638 0.000030726 0.000037317 3 1 -0.000156051 -0.000145391 0.000072094 4 6 -0.001629855 -0.000428338 0.001092437 5 1 0.000110262 -0.000062271 -0.000186152 6 1 0.000026357 0.000034695 0.000024983 7 6 0.000710825 0.000907247 -0.000356312 8 1 0.000146059 0.000023228 0.000119852 9 6 -0.000603868 0.000496918 0.000918555 10 1 0.000109659 0.000011867 0.000155149 11 6 -0.000687817 -0.000962363 0.000581933 12 1 0.000239777 0.000223989 -0.000284953 13 1 0.000047801 -0.000059716 0.000013399 14 6 0.000835912 -0.000486792 -0.000895637 15 1 -0.000335375 0.000044478 0.000272777 16 1 0.000031931 -0.000064670 0.000028789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629855 RMS 0.000559422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158208 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: R3 R14 R7 R4 R11 1 0.66643 -0.47627 -0.18516 -0.18516 0.17052 R9 D20 D10 D23 D30 1 0.17052 -0.13608 0.13608 -0.10544 0.10544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00416 -0.00567 0.00090 -0.19030 2 R2 -0.00346 -0.00286 -0.00075 0.00381 3 R3 0.57998 0.66643 0.00000 0.00601 4 R4 -0.06449 -0.18516 0.00000 0.01414 5 R5 -0.00346 -0.00286 0.00000 0.02072 6 R6 -0.00416 -0.00567 0.00033 0.02231 7 R7 -0.06449 -0.18516 -0.00007 0.03822 8 R8 0.00000 0.02330 0.00000 0.04172 9 R9 0.06457 0.17052 0.00000 0.05335 10 R10 0.00000 0.02330 0.00000 0.06258 11 R11 0.06457 0.17052 -0.00012 0.06426 12 R12 0.00348 -0.00209 0.00000 0.06485 13 R13 0.00418 -0.00332 0.00000 0.06693 14 R14 -0.57924 -0.47627 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 0.01884 0.01701 0.00013 0.07948 18 A2 -0.04626 -0.03605 -0.00018 0.08259 19 A3 0.04677 0.04335 0.00000 0.08292 20 A4 -0.00882 -0.03048 0.00000 0.08696 21 A5 0.02129 0.02880 -0.00011 0.09665 22 A6 -0.10843 -0.10217 0.00008 0.10095 23 A7 -0.00882 -0.03048 0.00005 0.14875 24 A8 -0.04626 -0.03605 0.00000 0.14907 25 A9 -0.10843 -0.10217 0.00034 0.15480 26 A10 0.01884 0.01701 0.00000 0.16013 27 A11 0.02129 0.02880 0.00000 0.19293 28 A12 0.04677 0.04335 0.00118 0.28035 29 A13 0.00975 0.02828 0.00002 0.36029 30 A14 0.00004 -0.04798 0.00000 0.36030 31 A15 -0.00970 0.02835 0.00000 0.36030 32 A16 0.00975 0.02828 -0.00002 0.36056 33 A17 0.00004 -0.04798 0.00000 0.36058 34 A18 -0.00970 0.02835 0.00000 0.36058 35 A19 -0.02193 -0.01555 0.00001 0.36068 36 A20 -0.04701 -0.03901 -0.00009 0.36201 37 A21 0.10790 0.08972 0.00000 0.36369 38 A22 -0.01922 -0.00164 -0.00064 0.37949 39 A23 0.00933 0.03844 0.00000 0.39326 40 A24 0.04649 -0.02199 -0.00074 0.39897 41 A25 0.10790 0.08972 0.00000 0.41569 42 A26 -0.02193 -0.01555 0.00012 0.46335 43 A27 -0.04701 -0.03901 0.000001000.00000 44 A28 0.00933 0.03844 0.000001000.00000 45 A29 0.04649 -0.02199 0.000001000.00000 46 A30 -0.01922 -0.00164 0.000001000.00000 47 D1 -0.01149 -0.00588 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.01211 -0.00897 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.01149 0.00588 0.000001000.00000 52 D6 -0.00062 -0.00309 0.000001000.00000 53 D7 0.00062 0.00309 0.000001000.00000 54 D8 0.01211 0.00897 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16371 0.13608 0.000001000.00000 57 D11 0.16549 0.10417 0.000001000.00000 58 D12 -0.01583 -0.04746 0.000001000.00000 59 D13 -0.01404 -0.07938 0.000001000.00000 60 D14 0.05232 0.04018 0.000001000.00000 61 D15 0.05411 0.00827 0.000001000.00000 62 D16 -0.05232 -0.04018 0.000001000.00000 63 D17 -0.05411 -0.00827 0.000001000.00000 64 D18 0.01583 0.04746 0.000001000.00000 65 D19 0.01404 0.07938 0.000001000.00000 66 D20 -0.16371 -0.13608 0.000001000.00000 67 D21 -0.16549 -0.10417 0.000001000.00000 68 D22 0.01310 0.00554 0.000001000.00000 69 D23 -0.16616 -0.10544 0.000001000.00000 70 D24 -0.05518 -0.08873 0.000001000.00000 71 D25 0.01543 0.03744 0.000001000.00000 72 D26 -0.16384 -0.07355 0.000001000.00000 73 D27 -0.05286 -0.05683 0.000001000.00000 74 D28 0.05518 0.08873 0.000001000.00000 75 D29 -0.01310 -0.00554 0.000001000.00000 76 D30 0.16616 0.10544 0.000001000.00000 77 D31 0.05286 0.05683 0.000001000.00000 78 D32 -0.01543 -0.03744 0.000001000.00000 79 D33 0.16384 0.07355 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00044 0.01174 0.000001000.00000 82 D36 -0.01187 0.01620 0.000001000.00000 83 D37 0.00044 -0.01174 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01143 0.00445 0.000001000.00000 86 D40 0.01187 -0.01620 0.000001000.00000 87 D41 0.01143 -0.00445 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.231753644D-06 Lambda=-1.57668377D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01535381 RMS(Int)= 0.00028583 Iteration 2 RMS(Cart)= 0.00032331 RMS(Int)= 0.00017168 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017168 ClnCor: largest displacement from symmetrization is 5.74D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R2 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R3 4.01567 0.00116 0.00000 0.03075 0.03076 4.04643 R4 2.61199 -0.00039 0.00000 0.00496 0.00496 2.61696 R5 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R6 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R7 2.61199 -0.00039 0.00000 0.00496 0.00496 2.61696 R8 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R9 2.61264 0.00051 0.00000 0.00037 0.00037 2.61300 R10 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R11 2.61264 0.00051 0.00000 0.00037 0.00037 2.61300 R12 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 R13 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 R14 4.00974 0.00032 0.00000 0.05803 0.05802 4.06776 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 1.99946 0.00001 0.00000 0.00698 0.00686 2.00632 A2 1.76530 0.00009 0.00000 -0.00893 -0.00880 1.75650 A3 2.08584 0.00010 0.00000 0.01045 0.01031 2.09615 A4 1.59963 -0.00006 0.00000 -0.00528 -0.00530 1.59433 A5 2.07310 -0.00002 0.00000 -0.00254 -0.00270 2.07040 A6 1.80972 -0.00021 0.00000 -0.01432 -0.01444 1.79528 A7 1.59963 -0.00006 0.00000 -0.00528 -0.00530 1.59433 A8 1.76530 0.00009 0.00000 -0.00893 -0.00880 1.75650 A9 1.80972 -0.00021 0.00000 -0.01432 -0.01444 1.79528 A10 1.99946 0.00001 0.00000 0.00698 0.00686 2.00632 A11 2.07310 -0.00002 0.00000 -0.00254 -0.00270 2.07040 A12 2.08584 0.00010 0.00000 0.01045 0.01031 2.09615 A13 2.05026 -0.00026 0.00000 0.00035 0.00037 2.05063 A14 2.11889 0.00055 0.00000 0.00243 0.00235 2.12125 A15 2.04997 -0.00023 0.00000 -0.00011 -0.00010 2.04987 A16 2.05026 -0.00026 0.00000 0.00035 0.00037 2.05063 A17 2.11889 0.00055 0.00000 0.00243 0.00235 2.12125 A18 2.04997 -0.00023 0.00000 -0.00011 -0.00010 2.04987 A19 2.07225 0.00001 0.00000 0.01068 0.01023 2.08248 A20 2.08438 0.00010 0.00000 0.00812 0.00744 2.09182 A21 1.81083 -0.00013 0.00000 -0.01927 -0.01939 1.79144 A22 1.99818 0.00003 0.00000 0.01054 0.01000 2.00818 A23 1.60496 -0.00019 0.00000 -0.01172 -0.01155 1.59341 A24 1.76588 0.00003 0.00000 -0.02368 -0.02359 1.74229 A25 1.81083 -0.00013 0.00000 -0.01927 -0.01939 1.79144 A26 2.07225 0.00001 0.00000 0.01068 0.01023 2.08248 A27 2.08438 0.00010 0.00000 0.00812 0.00744 2.09182 A28 1.60496 -0.00019 0.00000 -0.01172 -0.01155 1.59341 A29 1.76588 0.00003 0.00000 -0.02368 -0.02359 1.74229 A30 1.99818 0.00003 0.00000 0.01054 0.01000 2.00818 D1 -2.01474 -0.00001 0.00000 -0.00482 -0.00477 -2.01951 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.17087 0.00006 0.00000 0.00192 0.00196 2.17283 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.01474 0.00001 0.00000 0.00482 0.00477 2.01951 D6 -2.09758 0.00008 0.00000 0.00674 0.00674 -2.09084 D7 2.09758 -0.00008 0.00000 -0.00674 -0.00674 2.09084 D8 -2.17087 -0.00006 0.00000 -0.00192 -0.00196 -2.17283 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.31124 0.00011 0.00000 -0.01128 -0.01120 -0.32244 D11 -3.06632 -0.00003 0.00000 -0.01894 -0.01883 -3.08515 D12 -2.90919 -0.00008 0.00000 -0.04316 -0.04320 -2.95238 D13 0.61892 -0.00022 0.00000 -0.05082 -0.05082 0.56809 D14 1.63475 0.00012 0.00000 -0.02744 -0.02746 1.60729 D15 -1.12033 -0.00002 0.00000 -0.03510 -0.03509 -1.15542 D16 -1.63475 -0.00012 0.00000 0.02744 0.02746 -1.60729 D17 1.12033 0.00002 0.00000 0.03510 0.03509 1.15542 D18 2.90919 0.00008 0.00000 0.04316 0.04320 2.95238 D19 -0.61892 0.00022 0.00000 0.05082 0.05082 -0.56809 D20 0.31124 -0.00011 0.00000 0.01128 0.01120 0.32244 D21 3.06632 0.00003 0.00000 0.01894 0.01883 3.08515 D22 0.62508 -0.00035 0.00000 -0.05444 -0.05460 0.57048 D23 -3.06767 -0.00006 0.00000 0.00652 0.00671 -3.06096 D24 -1.12089 -0.00006 0.00000 -0.03261 -0.03256 -1.15345 D25 -2.90296 -0.00022 0.00000 -0.04669 -0.04688 -2.94984 D26 -0.31253 0.00008 0.00000 0.01427 0.01444 -0.29809 D27 1.63425 0.00008 0.00000 -0.02485 -0.02484 1.60941 D28 1.12089 0.00006 0.00000 0.03261 0.03256 1.15345 D29 -0.62508 0.00035 0.00000 0.05444 0.05460 -0.57048 D30 3.06767 0.00006 0.00000 -0.00652 -0.00671 3.06096 D31 -1.63425 -0.00008 0.00000 0.02485 0.02484 -1.60941 D32 2.90296 0.00022 0.00000 0.04669 0.04688 2.94984 D33 0.31253 -0.00008 0.00000 -0.01427 -0.01444 0.29809 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09849 -0.00007 0.00000 0.00410 0.00402 2.10251 D36 -2.16995 -0.00008 0.00000 0.00905 0.00889 -2.16106 D37 -2.09849 0.00007 0.00000 -0.00410 -0.00402 -2.10251 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01474 -0.00001 0.00000 0.00495 0.00487 2.01962 D40 2.16995 0.00008 0.00000 -0.00905 -0.00889 2.16106 D41 -2.01474 0.00001 0.00000 -0.00495 -0.00487 -2.01962 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.073407 0.001800 NO RMS Displacement 0.015350 0.001200 NO Predicted change in Energy=-8.171799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660175 0.104068 -0.872985 2 1 0 0.352270 1.090777 -1.164860 3 1 0 1.430993 0.072406 -0.125493 4 6 0 -0.839850 -0.364105 0.581600 5 1 0 -0.104451 -0.406821 1.363439 6 1 0 -1.425602 0.535886 0.559155 7 6 0 -1.371442 -1.550811 0.105252 8 1 0 -2.227334 -1.486552 -0.543915 9 6 0 0.560489 -0.947836 -1.768155 10 1 0 -0.092891 -0.820371 -2.613700 11 6 0 -0.622020 -2.711927 0.058870 12 1 0 0.125714 -2.885493 0.809844 13 1 0 -1.036411 -3.598382 -0.383956 14 6 0 0.885910 -2.241287 -1.403381 15 1 0 1.667664 -2.404235 -0.685396 16 1 0 0.728323 -3.047591 -2.095231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074054 0.000000 3 H 1.074201 1.811356 0.000000 4 C 2.141280 2.566702 2.418109 0.000000 5 H 2.418109 2.973835 2.191841 1.074201 0.000000 6 H 2.566702 2.537905 2.973835 1.074054 1.811356 7 C 2.796970 3.400347 3.246802 1.384835 2.120616 8 H 3.313015 3.698994 3.998599 2.109925 3.051303 9 C 1.384835 2.136179 2.120616 2.796970 3.246802 10 H 2.109925 2.439220 3.051303 3.313015 3.998599 11 C 3.231440 4.111851 3.464299 2.415153 2.698757 12 H 3.472036 4.445392 3.365677 2.709577 2.550148 13 H 4.101913 4.952420 4.430528 3.381048 3.756062 14 C 2.415153 3.382945 2.698757 3.231440 3.464299 15 H 2.709577 3.765004 2.550148 3.472036 3.365677 16 H 3.381048 4.258298 3.756062 4.101913 4.430528 6 7 8 9 10 6 H 0.000000 7 C 2.136179 0.000000 8 H 2.439220 1.076150 0.000000 9 C 3.400347 2.757824 3.092076 0.000000 10 H 3.698994 3.092076 3.046909 1.076150 0.000000 11 C 3.382945 1.382742 2.107588 2.801494 3.316715 12 H 3.765004 2.125865 3.053938 3.254171 4.004144 13 H 4.258298 2.131694 2.429755 3.389911 3.685015 14 C 4.111851 2.801494 3.316715 1.382742 2.107588 15 H 4.445392 3.254171 4.004144 2.125865 3.053938 16 H 4.952420 3.389911 3.685015 2.131694 2.429755 11 12 13 14 15 11 C 0.000000 12 H 1.073868 0.000000 13 H 1.074066 1.812154 0.000000 14 C 2.152565 2.427193 2.564421 0.000000 15 H 2.427193 2.201128 2.971343 1.073868 0.000000 16 H 2.564421 2.971343 2.519151 1.074066 1.812154 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 -1.208116 1.070640 2 1 0 -0.329941 -2.131455 1.268953 3 1 0 1.253781 -1.269542 1.095920 4 6 0 0.181635 -1.208116 -1.070640 5 1 0 1.253781 -1.269542 -1.095920 6 1 0 -0.329941 -2.131455 -1.268953 7 6 0 -0.421134 -0.000058 -1.378912 8 1 0 -1.487532 0.000446 -1.523454 9 6 0 -0.421134 -0.000058 1.378912 10 1 0 -1.487532 0.000446 1.523454 11 6 0 0.181635 1.207030 -1.076282 12 1 0 1.252705 1.280602 -1.100564 13 1 0 -0.341830 2.126815 -1.259575 14 6 0 0.181635 1.207030 1.076282 15 1 0 1.252705 1.280602 1.100564 16 1 0 -0.341830 2.126815 1.259575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161343 3.7711964 2.3866382 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 228.7994061079 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: "H:\Transition structures experiment\OTCABTS(e)twist.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.602539849 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 -0.002325559 -0.002917260 0.000348933 2 1 0.000261822 -0.000475083 -0.000468488 3 1 0.000777026 0.000766461 -0.000745430 4 6 0.001182660 -0.001822309 -0.003053013 5 1 -0.000929856 0.000233726 0.000909745 6 1 -0.000295500 -0.000649029 0.000071951 7 6 0.002423767 -0.001573438 0.003105160 8 1 -0.000657107 -0.000243785 0.000863850 9 6 0.003482207 -0.001243088 0.002078784 10 1 0.000884673 0.000237420 -0.000631225 11 6 -0.002505783 0.003321505 -0.001727963 12 1 -0.000594890 0.000044968 0.000553959 13 1 -0.000405434 0.000132138 0.001004468 14 6 -0.002708468 0.003258245 -0.001531418 15 1 0.000502434 0.000387454 -0.000510124 16 1 0.000908010 0.000542077 -0.000269188 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482207 RMS 0.001550291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004312668 RMS 0.000929729 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 0.475681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R14 R7 R4 R11 1 0.67176 -0.47929 -0.18608 -0.18608 0.16795 R9 D20 D10 D21 D11 1 0.16795 -0.13715 0.13715 -0.10676 0.10676 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00422 -0.00523 -0.00180 -0.17617 2 R2 -0.00351 -0.00316 0.00000 0.00603 3 R3 0.57696 0.67176 -0.00111 0.01411 4 R4 -0.06494 -0.18608 0.00000 0.01447 5 R5 -0.00351 -0.00316 0.00185 0.01764 6 R6 -0.00422 -0.00523 0.00000 0.02069 7 R7 -0.06494 -0.18608 0.00000 0.04121 8 R8 -0.00001 0.02224 -0.00030 0.04707 9 R9 0.06447 0.16795 0.00000 0.05299 10 R10 -0.00001 0.02224 0.00000 0.06276 11 R11 0.06447 0.16795 0.00000 0.06420 12 R12 0.00342 -0.00066 0.00007 0.06483 13 R13 0.00412 -0.00265 0.00000 0.06611 14 R14 -0.58110 -0.47929 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 0.01762 0.01552 0.00017 0.08035 18 A2 -0.04557 -0.02177 0.00080 0.08150 19 A3 0.04454 0.04060 0.00000 0.08261 20 A4 -0.01113 -0.04611 0.00000 0.08666 21 A5 0.01949 0.02562 0.00057 0.09491 22 A6 -0.10637 -0.09709 0.00076 0.09877 23 A7 -0.01113 -0.04611 0.00200 0.14885 24 A8 -0.04557 -0.02177 0.00000 0.14943 25 A9 -0.10637 -0.09709 0.00186 0.14998 26 A10 0.01762 0.01552 0.00000 0.15759 27 A11 0.01949 0.02562 0.00000 0.19170 28 A12 0.04454 0.04060 0.00091 0.26151 29 A13 0.01003 0.02500 0.00000 0.36024 30 A14 -0.00038 -0.03997 0.00000 0.36030 31 A15 -0.01021 0.02335 0.00000 0.36030 32 A16 0.01003 0.02500 -0.00001 0.36056 33 A17 -0.00038 -0.03997 0.00000 0.36058 34 A18 -0.01021 0.02335 0.00000 0.36058 35 A19 -0.01858 -0.00896 -0.00053 0.36093 36 A20 -0.04251 -0.04383 -0.00022 0.36222 37 A21 0.10946 0.09791 0.00000 0.36369 38 A22 -0.01667 -0.00006 -0.00026 0.37535 39 A23 0.00714 0.03786 0.00000 0.39313 40 A24 0.04540 -0.02368 0.00041 0.39858 41 A25 0.10946 0.09791 0.00000 0.41547 42 A26 -0.01858 -0.00896 -0.00740 0.47568 43 A27 -0.04251 -0.04383 0.000001000.00000 44 A28 0.00714 0.03786 0.000001000.00000 45 A29 0.04540 -0.02368 0.000001000.00000 46 A30 -0.01667 -0.00006 0.000001000.00000 47 D1 -0.01029 -0.00322 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.01064 -0.00173 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.01029 0.00322 0.000001000.00000 52 D6 -0.00036 0.00150 0.000001000.00000 53 D7 0.00036 -0.00150 0.000001000.00000 54 D8 0.01064 0.00173 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16561 0.13715 0.000001000.00000 57 D11 0.16936 0.10676 0.000001000.00000 58 D12 -0.01501 -0.04310 0.000001000.00000 59 D13 -0.01126 -0.07349 0.000001000.00000 60 D14 0.05448 0.06036 0.000001000.00000 61 D15 0.05823 0.02997 0.000001000.00000 62 D16 -0.05448 -0.06036 0.000001000.00000 63 D17 -0.05823 -0.02997 0.000001000.00000 64 D18 0.01501 0.04310 0.000001000.00000 65 D19 0.01126 0.07349 0.000001000.00000 66 D20 -0.16561 -0.13715 0.000001000.00000 67 D21 -0.16936 -0.10676 0.000001000.00000 68 D22 0.01642 0.03152 0.000001000.00000 69 D23 -0.16475 -0.08850 0.000001000.00000 70 D24 -0.05223 -0.06971 0.000001000.00000 71 D25 0.01686 0.06224 0.000001000.00000 72 D26 -0.16431 -0.05778 0.000001000.00000 73 D27 -0.05179 -0.03899 0.000001000.00000 74 D28 0.05223 0.06971 0.000001000.00000 75 D29 -0.01642 -0.03152 0.000001000.00000 76 D30 0.16475 0.08850 0.000001000.00000 77 D31 0.05179 0.03899 0.000001000.00000 78 D32 -0.01686 -0.06224 0.000001000.00000 79 D33 0.16431 0.05778 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00000 0.01655 0.000001000.00000 82 D36 -0.01063 0.02161 0.000001000.00000 83 D37 0.00000 -0.01655 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01064 0.00506 0.000001000.00000 86 D40 0.01063 -0.02161 0.000001000.00000 87 D41 0.01064 -0.00506 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=1.842493468D-05 Lambda=-5.01719926D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01293722 RMS(Int)= 0.00015707 Iteration 2 RMS(Cart)= 0.00017457 RMS(Int)= 0.00007350 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007350 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02967 -0.00038 0.00000 -0.00031 -0.00031 2.02936 R2 2.02995 0.00002 0.00000 0.00041 0.00041 2.03035 R3 4.04643 0.00017 0.00000 -0.01081 -0.01081 4.03562 R4 2.61696 -0.00261 0.00000 -0.00626 -0.00626 2.61070 R5 2.02995 0.00002 0.00000 0.00041 0.00041 2.03035 R6 2.02967 -0.00038 0.00000 -0.00031 -0.00031 2.02936 R7 2.61696 -0.00261 0.00000 -0.00626 -0.00626 2.61070 R8 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R9 2.61300 -0.00431 0.00000 -0.00333 -0.00333 2.60967 R10 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R11 2.61300 -0.00431 0.00000 -0.00333 -0.00333 2.60967 R12 2.02932 -0.00003 0.00000 0.00075 0.00075 2.03007 R13 2.02969 -0.00037 0.00000 -0.00021 -0.00021 2.02948 R14 4.06776 0.00237 0.00000 -0.02589 -0.02589 4.04186 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 2.00632 -0.00004 0.00000 -0.00461 -0.00467 2.00165 A2 1.75650 0.00052 0.00000 0.00937 0.00945 1.76595 A3 2.09615 -0.00064 0.00000 -0.00813 -0.00822 2.08793 A4 1.59433 0.00002 0.00000 0.00199 0.00199 1.59632 A5 2.07040 0.00012 0.00000 0.00245 0.00238 2.07278 A6 1.79528 0.00063 0.00000 0.00958 0.00951 1.80479 A7 1.59433 0.00002 0.00000 0.00199 0.00199 1.59632 A8 1.75650 0.00052 0.00000 0.00937 0.00945 1.76595 A9 1.79528 0.00063 0.00000 0.00958 0.00951 1.80479 A10 2.00632 -0.00004 0.00000 -0.00461 -0.00467 2.00165 A11 2.07040 0.00012 0.00000 0.00245 0.00238 2.07278 A12 2.09615 -0.00064 0.00000 -0.00813 -0.00822 2.08793 A13 2.05063 0.00009 0.00000 0.00063 0.00065 2.05128 A14 2.12125 -0.00018 0.00000 0.00006 0.00002 2.12126 A15 2.04987 -0.00001 0.00000 0.00019 0.00020 2.05007 A16 2.05063 0.00009 0.00000 0.00063 0.00065 2.05128 A17 2.12125 -0.00018 0.00000 0.00006 0.00002 2.12126 A18 2.04987 -0.00001 0.00000 0.00019 0.00020 2.05007 A19 2.08248 -0.00038 0.00000 -0.00593 -0.00611 2.07637 A20 2.09182 -0.00020 0.00000 -0.00532 -0.00558 2.08624 A21 1.79144 0.00034 0.00000 0.01228 0.01221 1.80366 A22 2.00818 0.00004 0.00000 -0.00530 -0.00552 2.00265 A23 1.59341 -0.00016 0.00000 0.00733 0.00740 1.60081 A24 1.74229 0.00096 0.00000 0.01515 0.01520 1.75749 A25 1.79144 0.00034 0.00000 0.01228 0.01221 1.80366 A26 2.08248 -0.00038 0.00000 -0.00593 -0.00611 2.07637 A27 2.09182 -0.00020 0.00000 -0.00532 -0.00558 2.08624 A28 1.59341 -0.00016 0.00000 0.00733 0.00740 1.60081 A29 1.74229 0.00096 0.00000 0.01515 0.01520 1.75749 A30 2.00818 0.00004 0.00000 -0.00530 -0.00552 2.00265 D1 -2.01951 -0.00002 0.00000 0.00319 0.00321 -2.01630 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.17283 -0.00025 0.00000 -0.00142 -0.00137 2.17146 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.01951 0.00002 0.00000 -0.00319 -0.00321 2.01630 D6 -2.09084 -0.00023 0.00000 -0.00460 -0.00459 -2.09542 D7 2.09084 0.00023 0.00000 0.00460 0.00459 2.09542 D8 -2.17283 0.00025 0.00000 0.00142 0.00137 -2.17146 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.32244 -0.00024 0.00000 0.01116 0.01121 -0.31123 D11 -3.08515 0.00004 0.00000 0.00852 0.00858 -3.07657 D12 -2.95238 0.00099 0.00000 0.03457 0.03455 -2.91783 D13 0.56809 0.00127 0.00000 0.03193 0.03193 0.60002 D14 1.60729 0.00055 0.00000 0.02583 0.02581 1.63310 D15 -1.15542 0.00084 0.00000 0.02318 0.02318 -1.13224 D16 -1.60729 -0.00055 0.00000 -0.02583 -0.02581 -1.63310 D17 1.15542 -0.00084 0.00000 -0.02318 -0.02318 1.13224 D18 2.95238 -0.00099 0.00000 -0.03457 -0.03455 2.91783 D19 -0.56809 -0.00127 0.00000 -0.03193 -0.03193 -0.60002 D20 0.32244 0.00024 0.00000 -0.01116 -0.01121 0.31123 D21 3.08515 -0.00004 0.00000 -0.00852 -0.00858 3.07657 D22 0.57048 0.00088 0.00000 0.03604 0.03597 0.60645 D23 -3.06096 -0.00035 0.00000 -0.00301 -0.00292 -3.06387 D24 -1.15345 0.00098 0.00000 0.02178 0.02179 -1.13166 D25 -2.94984 0.00062 0.00000 0.03877 0.03869 -2.91116 D26 -0.29809 -0.00061 0.00000 -0.00027 -0.00020 -0.29829 D27 1.60941 0.00072 0.00000 0.02451 0.02451 1.63392 D28 1.15345 -0.00098 0.00000 -0.02178 -0.02179 1.13166 D29 -0.57048 -0.00088 0.00000 -0.03604 -0.03597 -0.60645 D30 3.06096 0.00035 0.00000 0.00301 0.00292 3.06387 D31 -1.60941 -0.00072 0.00000 -0.02451 -0.02451 -1.63392 D32 2.94984 -0.00062 0.00000 -0.03877 -0.03869 2.91116 D33 0.29809 0.00061 0.00000 0.00027 0.00020 0.29829 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.10251 -0.00038 0.00000 -0.00220 -0.00224 2.10028 D36 -2.16106 -0.00027 0.00000 -0.00448 -0.00454 -2.16560 D37 -2.10251 0.00038 0.00000 0.00220 0.00224 -2.10028 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01962 0.00011 0.00000 -0.00228 -0.00231 2.01731 D40 2.16106 0.00027 0.00000 0.00448 0.00454 2.16560 D41 -2.01962 -0.00011 0.00000 0.00228 0.00231 -2.01731 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004313 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.063971 0.001800 NO RMS Displacement 0.012938 0.001200 NO Predicted change in Energy=-2.462336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657824 0.100560 -0.872329 2 1 0 0.354548 1.085372 -1.174666 3 1 0 1.429016 0.078295 -0.124575 4 6 0 -0.838195 -0.366363 0.578371 5 1 0 -0.105418 -0.400617 1.363377 6 1 0 -1.433236 0.527387 0.558961 7 6 0 -1.373203 -1.553270 0.116182 8 1 0 -2.246504 -1.494720 -0.510602 9 6 0 0.571612 -0.946274 -1.769719 10 1 0 -0.059039 -0.811989 -2.631803 11 6 0 -0.619711 -2.708801 0.052172 12 1 0 0.122766 -2.888276 0.807531 13 1 0 -1.045706 -3.595348 -0.379037 14 6 0 0.878621 -2.241157 -1.400771 15 1 0 1.666261 -2.406536 -0.689207 16 1 0 0.731904 -3.040538 -2.102797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073890 0.000000 3 H 1.074416 1.808695 0.000000 4 C 2.135560 2.569690 2.414973 0.000000 5 H 2.414973 2.976809 2.190398 1.074416 0.000000 6 H 2.569690 2.552054 2.976809 1.073890 1.808695 7 C 2.799532 3.407909 3.251523 1.381522 2.119288 8 H 3.333300 3.723349 4.016571 2.107697 3.048460 9 C 1.381522 2.128096 2.119288 2.799532 3.251523 10 H 2.107697 2.427815 3.048460 3.333300 4.016571 11 C 3.221694 4.104883 3.463586 2.410734 2.703973 12 H 3.470066 4.446651 3.372781 2.708507 2.559195 13 H 4.099400 4.950038 4.436738 3.374320 3.758517 14 C 2.410734 3.375140 2.703973 3.221694 3.463586 15 H 2.708507 3.761606 2.559195 3.470066 3.372781 16 H 3.374320 4.245817 3.758517 4.099400 4.436738 6 7 8 9 10 6 H 0.000000 7 C 2.128096 0.000000 8 H 2.427815 1.076541 0.000000 9 C 3.407909 2.776215 3.134956 0.000000 10 H 3.723349 3.134956 3.122599 1.076541 0.000000 11 C 3.375140 1.380978 2.106458 2.800900 3.334063 12 H 3.761606 2.120879 3.048429 3.258076 4.021572 13 H 4.245817 2.126635 2.423193 3.401074 3.714237 14 C 4.104883 2.800900 3.334063 1.380978 2.106458 15 H 4.446651 3.258076 4.021572 2.120879 3.048429 16 H 4.950038 3.401074 3.714237 2.126635 2.423193 11 12 13 14 15 11 C 0.000000 12 H 1.074267 0.000000 13 H 1.073954 1.809204 0.000000 14 C 2.138862 2.422122 2.565308 0.000000 15 H 2.422122 2.203333 2.977288 1.074267 0.000000 16 H 2.565308 2.977288 2.537530 1.073954 1.809204 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 -1.205583 1.067780 2 1 0 -0.337397 -2.123847 1.276027 3 1 0 1.250670 -1.277251 1.095199 4 6 0 0.178997 -1.205583 -1.067780 5 1 0 1.250670 -1.277251 -1.095199 6 1 0 -0.337397 -2.123847 -1.276027 7 6 0 -0.415023 -0.000123 -1.388108 8 1 0 -1.477541 0.000530 -1.561299 9 6 0 -0.415023 -0.000123 1.388108 10 1 0 -1.477541 0.000530 1.561299 11 6 0 0.178997 1.205151 -1.069431 12 1 0 1.250032 1.281935 -1.101667 13 1 0 -0.343598 2.121959 -1.268765 14 6 0 0.178997 1.205151 1.069431 15 1 0 1.250032 1.281935 1.101667 16 1 0 -0.343598 2.121959 1.268765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388677 3.7659497 2.3853394 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 228.9576949147 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: "H:\Transition structures experiment\OTCABTS(e)twist.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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 0.000037405 0.000436166 0.000140756 2 1 -0.000101251 0.000065311 0.000088215 3 1 0.000015640 0.000119653 -0.000129744 4 6 0.000001046 0.000424818 0.000176014 5 1 -0.000159846 0.000064882 0.000040427 6 1 0.000062076 0.000116287 -0.000070164 7 6 0.000143232 -0.000282283 0.000177855 8 1 0.000102431 0.000076192 0.000149151 9 6 0.000258398 -0.000246339 0.000066179 10 1 0.000120511 0.000081835 0.000131618 11 6 -0.000657918 -0.000472051 -0.000328847 12 1 0.000216701 0.000170112 -0.000219036 13 1 -0.000021799 -0.000195984 0.000379165 14 6 -0.000180562 -0.000323063 -0.000791743 15 1 -0.000256563 0.000022402 0.000239891 16 1 0.000420500 -0.000057938 -0.000049736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791743 RMS 0.000250489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535132 RMS 0.000178575 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 0.481651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R14 R7 R4 R9 1 0.65585 -0.49787 -0.18148 -0.18148 0.17133 R11 D20 D10 D21 D11 1 0.17133 -0.13633 0.13633 -0.11188 0.11188 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00419 -0.00489 -0.00039 -0.17187 2 R2 -0.00349 -0.00418 0.00000 0.00600 3 R3 0.57854 0.65585 0.00000 0.01425 4 R4 -0.06470 -0.18148 -0.00021 0.01535 5 R5 -0.00349 -0.00418 0.00005 0.01689 6 R6 -0.00419 -0.00489 0.00000 0.02065 7 R7 -0.06470 -0.18148 0.00000 0.04147 8 R8 0.00000 0.02208 0.00006 0.04672 9 R9 0.06450 0.17133 0.00000 0.05328 10 R10 0.00000 0.02208 0.00000 0.06282 11 R11 0.06450 0.17133 0.00000 0.06468 12 R12 0.00345 -0.00074 0.00014 0.06507 13 R13 0.00415 -0.00238 0.00000 0.06650 14 R14 -0.58025 -0.49787 -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 0.01849 0.01574 0.00014 0.08033 18 A2 -0.04611 -0.03073 0.00000 0.08278 19 A3 0.04631 0.04405 -0.00040 0.08365 20 A4 -0.00979 -0.03680 0.00000 0.08688 21 A5 0.02069 0.02579 0.00002 0.09582 22 A6 -0.10754 -0.09761 0.00005 0.09928 23 A7 -0.00979 -0.03680 0.00063 0.14544 24 A8 -0.04611 -0.03073 0.00009 0.14956 25 A9 -0.10754 -0.09761 0.00000 0.14958 26 A10 0.01849 0.01574 0.00000 0.15916 27 A11 0.02069 0.02579 0.00000 0.19249 28 A12 0.04631 0.04405 0.00103 0.25863 29 A13 0.00989 0.02399 -0.00003 0.36025 30 A14 -0.00017 -0.04221 0.00000 0.36030 31 A15 -0.00994 0.02447 0.00000 0.36030 32 A16 0.00989 0.02399 -0.00006 0.36056 33 A17 -0.00017 -0.04221 0.00000 0.36058 34 A18 -0.00994 0.02447 0.00000 0.36058 35 A19 -0.02073 -0.01504 0.00004 0.36091 36 A20 -0.04542 -0.04108 -0.00006 0.36235 37 A21 0.10885 0.09742 0.00000 0.36369 38 A22 -0.01830 -0.00380 -0.00051 0.37476 39 A23 0.00823 0.03787 0.00000 0.39336 40 A24 0.04618 -0.01783 0.00021 0.39870 41 A25 0.10885 0.09742 0.00000 0.41568 42 A26 -0.02073 -0.01504 0.00077 0.48165 43 A27 -0.04542 -0.04108 0.000001000.00000 44 A28 0.00823 0.03787 0.000001000.00000 45 A29 0.04618 -0.01783 0.000001000.00000 46 A30 -0.01830 -0.00380 0.000001000.00000 47 D1 -0.01106 -0.00389 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.01177 -0.00372 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.01106 0.00389 0.000001000.00000 52 D6 -0.00070 0.00016 0.000001000.00000 53 D7 0.00070 -0.00016 0.000001000.00000 54 D8 0.01177 0.00372 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16441 0.13633 0.000001000.00000 57 D11 0.16711 0.11188 0.000001000.00000 58 D12 -0.01538 -0.04285 0.000001000.00000 59 D13 -0.01268 -0.06730 0.000001000.00000 60 D14 0.05339 0.05040 0.000001000.00000 61 D15 0.05608 0.02594 0.000001000.00000 62 D16 -0.05339 -0.05040 0.000001000.00000 63 D17 -0.05608 -0.02594 0.000001000.00000 64 D18 0.01538 0.04285 0.000001000.00000 65 D19 0.01268 0.06730 0.000001000.00000 66 D20 -0.16441 -0.13633 0.000001000.00000 67 D21 -0.16711 -0.11188 0.000001000.00000 68 D22 0.01481 0.02585 0.000001000.00000 69 D23 -0.16528 -0.09921 0.000001000.00000 70 D24 -0.05353 -0.07281 0.000001000.00000 71 D25 0.01619 0.05020 0.000001000.00000 72 D26 -0.16390 -0.07485 0.000001000.00000 73 D27 -0.05215 -0.04846 0.000001000.00000 74 D28 0.05353 0.07281 0.000001000.00000 75 D29 -0.01481 -0.02585 0.000001000.00000 76 D30 0.16528 0.09921 0.000001000.00000 77 D31 0.05215 0.04846 0.000001000.00000 78 D32 -0.01619 -0.05020 0.000001000.00000 79 D33 0.16390 0.07485 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00031 0.01230 0.000001000.00000 82 D36 -0.01151 0.01467 0.000001000.00000 83 D37 0.00031 -0.01230 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01120 0.00237 0.000001000.00000 86 D40 0.01151 -0.01467 0.000001000.00000 87 D41 0.01120 -0.00237 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=8.761048578D-07 Lambda=-1.48921609D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231536 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 1.89D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02936 0.00006 0.00000 0.00024 0.00024 2.02959 R2 2.03035 -0.00008 0.00000 -0.00014 -0.00014 2.03021 R3 4.03562 0.00001 0.00000 -0.00040 -0.00040 4.03522 R4 2.61070 0.00054 0.00000 0.00098 0.00098 2.61168 R5 2.03035 -0.00008 0.00000 -0.00014 -0.00014 2.03021 R6 2.02936 0.00006 0.00000 0.00024 0.00024 2.02959 R7 2.61070 0.00054 0.00000 0.00098 0.00098 2.61168 R8 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R9 2.60967 0.00027 0.00000 0.00163 0.00163 2.61130 R10 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R11 2.60967 0.00027 0.00000 0.00163 0.00163 2.61130 R12 2.03007 -0.00003 0.00000 0.00009 0.00009 2.03016 R13 2.02948 0.00002 0.00000 0.00011 0.00011 2.02959 R14 4.04186 0.00044 0.00000 -0.00240 -0.00240 4.03947 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 2.00165 -0.00004 0.00000 -0.00055 -0.00055 2.00111 A2 1.76595 0.00001 0.00000 -0.00034 -0.00034 1.76561 A3 2.08793 0.00004 0.00000 0.00005 0.00005 2.08798 A4 1.59632 -0.00002 0.00000 -0.00109 -0.00109 1.59523 A5 2.07278 0.00001 0.00000 0.00069 0.00069 2.07346 A6 1.80479 -0.00001 0.00000 0.00096 0.00095 1.80575 A7 1.59632 -0.00002 0.00000 -0.00109 -0.00109 1.59523 A8 1.76595 0.00001 0.00000 -0.00034 -0.00034 1.76561 A9 1.80479 -0.00001 0.00000 0.00096 0.00095 1.80575 A10 2.00165 -0.00004 0.00000 -0.00055 -0.00055 2.00111 A11 2.07278 0.00001 0.00000 0.00069 0.00069 2.07346 A12 2.08793 0.00004 0.00000 0.00005 0.00005 2.08798 A13 2.05128 -0.00027 0.00000 -0.00070 -0.00070 2.05057 A14 2.12126 0.00048 0.00000 0.00119 0.00119 2.12245 A15 2.05007 -0.00020 0.00000 -0.00006 -0.00006 2.05002 A16 2.05128 -0.00027 0.00000 -0.00070 -0.00070 2.05057 A17 2.12126 0.00048 0.00000 0.00119 0.00119 2.12245 A18 2.05007 -0.00020 0.00000 -0.00006 -0.00006 2.05002 A19 2.07637 -0.00004 0.00000 -0.00065 -0.00065 2.07572 A20 2.08624 0.00010 0.00000 0.00052 0.00052 2.08675 A21 1.80366 -0.00007 0.00000 0.00129 0.00129 1.80495 A22 2.00265 -0.00004 0.00000 -0.00094 -0.00094 2.00172 A23 1.60081 -0.00027 0.00000 -0.00203 -0.00203 1.59878 A24 1.75749 0.00029 0.00000 0.00258 0.00258 1.76007 A25 1.80366 -0.00007 0.00000 0.00129 0.00129 1.80495 A26 2.07637 -0.00004 0.00000 -0.00065 -0.00065 2.07572 A27 2.08624 0.00010 0.00000 0.00052 0.00052 2.08675 A28 1.60081 -0.00027 0.00000 -0.00203 -0.00203 1.59878 A29 1.75749 0.00029 0.00000 0.00258 0.00258 1.76007 A30 2.00265 -0.00004 0.00000 -0.00094 -0.00094 2.00172 D1 -2.01630 0.00005 0.00000 0.00085 0.00085 -2.01545 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.17146 0.00004 0.00000 0.00030 0.00030 2.17176 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.01630 -0.00005 0.00000 -0.00085 -0.00085 2.01545 D6 -2.09542 0.00000 0.00000 -0.00056 -0.00056 -2.09598 D7 2.09542 0.00000 0.00000 0.00056 0.00056 2.09598 D8 -2.17146 -0.00004 0.00000 -0.00030 -0.00030 -2.17176 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.31123 0.00012 0.00000 0.00406 0.00406 -0.30717 D11 -3.07657 0.00013 0.00000 0.00281 0.00281 -3.07376 D12 -2.91783 0.00012 0.00000 0.00383 0.00383 -2.91400 D13 0.60002 0.00013 0.00000 0.00258 0.00258 0.60260 D14 1.63310 0.00015 0.00000 0.00433 0.00433 1.63743 D15 -1.13224 0.00016 0.00000 0.00309 0.00309 -1.12915 D16 -1.63310 -0.00015 0.00000 -0.00433 -0.00433 -1.63743 D17 1.13224 -0.00016 0.00000 -0.00309 -0.00309 1.12915 D18 2.91783 -0.00012 0.00000 -0.00383 -0.00383 2.91400 D19 -0.60002 -0.00013 0.00000 -0.00258 -0.00258 -0.60260 D20 0.31123 -0.00012 0.00000 -0.00406 -0.00406 0.30717 D21 3.07657 -0.00013 0.00000 -0.00281 -0.00281 3.07376 D22 0.60645 -0.00019 0.00000 0.00106 0.00106 0.60750 D23 -3.06387 -0.00017 0.00000 -0.00143 -0.00143 -3.06530 D24 -1.13166 0.00019 0.00000 0.00291 0.00292 -1.12875 D25 -2.91116 -0.00021 0.00000 0.00217 0.00217 -2.90899 D26 -0.29829 -0.00020 0.00000 -0.00032 -0.00032 -0.29861 D27 1.63392 0.00016 0.00000 0.00403 0.00403 1.63795 D28 1.13166 -0.00019 0.00000 -0.00291 -0.00292 1.12875 D29 -0.60645 0.00019 0.00000 -0.00106 -0.00106 -0.60750 D30 3.06387 0.00017 0.00000 0.00143 0.00143 3.06530 D31 -1.63392 -0.00016 0.00000 -0.00403 -0.00403 -1.63795 D32 2.91116 0.00021 0.00000 -0.00217 -0.00217 2.90899 D33 0.29829 0.00020 0.00000 0.00032 0.00032 0.29861 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.10028 -0.00014 0.00000 -0.00105 -0.00105 2.09923 D36 -2.16560 -0.00021 0.00000 -0.00214 -0.00215 -2.16775 D37 -2.10028 0.00014 0.00000 0.00105 0.00105 -2.09923 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01731 -0.00007 0.00000 -0.00110 -0.00110 2.01621 D40 2.16560 0.00021 0.00000 0.00214 0.00215 2.16775 D41 -2.01731 0.00007 0.00000 0.00110 0.00110 -2.01621 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.009693 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-7.010965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657608 0.101250 -0.872172 2 1 0 0.353651 1.085908 -1.174771 3 1 0 1.427726 0.080258 -0.123384 4 6 0 -0.838261 -0.365626 0.578383 5 1 0 -0.104910 -0.398093 1.362824 6 1 0 -1.433517 0.528115 0.558259 7 6 0 -1.373478 -1.553624 0.117693 8 1 0 -2.249332 -1.495429 -0.505473 9 6 0 0.573154 -0.946061 -1.769970 10 1 0 -0.053992 -0.810242 -2.634310 11 6 0 -0.619692 -2.709837 0.050926 12 1 0 0.124410 -2.889354 0.804739 13 1 0 -1.047050 -3.596977 -0.377855 14 6 0 0.877752 -2.242469 -1.401156 15 1 0 1.663964 -2.408844 -0.688178 16 1 0 0.733503 -3.041248 -2.104470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074015 0.000000 3 H 1.074340 1.808420 0.000000 4 C 2.135347 2.569271 2.413708 0.000000 5 H 2.413708 2.975219 2.187832 1.074340 0.000000 6 H 2.569271 2.551176 2.975219 1.074015 1.808420 7 C 2.800671 3.408896 3.251836 1.382039 2.120111 8 H 3.336788 3.726497 4.018649 2.107681 3.048479 9 C 1.382039 2.128695 2.120111 2.800671 3.251836 10 H 2.107681 2.427305 3.048479 3.336788 4.018649 11 C 3.222703 4.105777 3.465102 2.412738 2.707440 12 H 3.469876 4.446765 3.373224 2.710567 2.563285 13 H 4.102084 4.952419 4.439744 3.376331 3.761708 14 C 2.412738 3.376985 2.707440 3.222703 3.465102 15 H 2.710567 3.763905 2.563285 3.469876 3.373224 16 H 3.376331 4.247593 3.761708 4.102084 4.439744 6 7 8 9 10 6 H 0.000000 7 C 2.128695 0.000000 8 H 2.427305 1.076495 0.000000 9 C 3.408896 2.778810 3.141207 0.000000 10 H 3.726497 3.141207 3.133839 1.076495 0.000000 11 C 3.376985 1.381839 2.107152 2.801686 3.337509 12 H 3.763905 2.121291 3.048661 3.256821 4.022635 13 H 4.247593 2.127772 2.424514 3.404468 3.720705 14 C 4.105777 2.801686 3.337509 1.381839 2.107152 15 H 4.446765 3.256821 4.022635 2.121291 3.048661 16 H 4.952419 3.404468 3.720705 2.127772 2.424514 11 12 13 14 15 11 C 0.000000 12 H 1.074313 0.000000 13 H 1.074014 1.808750 0.000000 14 C 2.137595 2.419081 2.566456 0.000000 15 H 2.419081 2.197707 2.976165 1.074313 0.000000 16 H 2.566456 2.976165 2.541732 1.074014 1.808750 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 -1.206474 1.067674 2 1 0 -0.338740 -2.124452 1.275588 3 1 0 1.250056 -1.279996 1.093916 4 6 0 0.178557 -1.206474 -1.067674 5 1 0 1.250056 -1.279996 -1.093916 6 1 0 -0.338740 -2.124452 -1.275588 7 6 0 -0.414132 -0.000140 -1.389405 8 1 0 -1.475890 0.000125 -1.566919 9 6 0 -0.414132 -0.000140 1.389405 10 1 0 -1.475890 0.000125 1.566919 11 6 0 0.178557 1.206264 -1.068797 12 1 0 1.249683 1.283283 -1.098853 13 1 0 -0.342999 2.123136 -1.270866 14 6 0 0.178557 1.206264 1.068797 15 1 0 1.249683 1.283283 1.098853 16 1 0 -0.342999 2.123136 1.270866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342497 3.7649596 2.3827905 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 228.8811509566 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: "H:\Transition structures experiment\OTCABTS(e)twist.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 0.000113940 -0.000052797 -0.000225381 2 1 -0.000040321 -0.000044817 0.000009987 3 1 0.000045139 0.000032470 -0.000113775 4 6 -0.000196222 -0.000149602 0.000075385 5 1 -0.000117395 -0.000018259 0.000043836 6 1 0.000022487 -0.000025214 -0.000050918 7 6 0.000419120 -0.000210485 0.000226597 8 1 0.000150781 0.000056544 0.000005481 9 6 0.000287903 -0.000251439 0.000353838 10 1 -0.000009312 0.000006577 0.000160724 11 6 -0.000650074 0.000143343 -0.000110804 12 1 0.000114049 0.000174161 -0.000157750 13 1 -0.000063168 -0.000070494 0.000278889 14 6 -0.000161409 0.000295861 -0.000584667 15 1 -0.000201375 0.000075713 0.000148120 16 1 0.000285856 0.000038440 -0.000059562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650074 RMS 0.000203510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460776 RMS 0.000116403 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 0.01858 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: R3 R14 R7 R4 R11 1 0.66010 -0.49466 -0.18345 -0.18345 0.16714 R9 D20 D10 D21 D11 1 0.16714 -0.12466 0.12466 -0.10577 0.10577 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00418 -0.00546 -0.00016 -0.16828 2 R2 -0.00348 -0.00474 0.00000 0.00600 3 R3 0.57894 0.66010 0.00020 0.01366 4 R4 -0.06464 -0.18345 0.00000 0.01423 5 R5 -0.00348 -0.00474 -0.00011 0.01858 6 R6 -0.00418 -0.00546 0.00000 0.02064 7 R7 -0.06464 -0.18345 0.00000 0.04142 8 R8 0.00000 0.02133 0.00013 0.04999 9 R9 0.06451 0.16714 0.00000 0.05320 10 R10 0.00000 0.02133 0.00000 0.06285 11 R11 0.06451 0.16714 0.00010 0.06392 12 R12 0.00346 -0.00146 0.00000 0.06466 13 R13 0.00416 -0.00267 0.00000 0.06654 14 R14 -0.58007 -0.49466 -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 0.01843 0.01668 0.00000 0.07879 18 A2 -0.04616 -0.03147 -0.00007 0.08183 19 A3 0.04634 0.04530 0.00000 0.08286 20 A4 -0.00945 -0.02999 0.00000 0.08697 21 A5 0.02064 0.02285 -0.00002 0.09585 22 A6 -0.10774 -0.10195 0.00008 0.09896 23 A7 -0.00945 -0.02999 0.00044 0.13355 24 A8 -0.04616 -0.03147 0.00000 0.14967 25 A9 -0.10774 -0.10195 0.00001 0.14969 26 A10 0.01843 0.01668 0.00000 0.15932 27 A11 0.02064 0.02285 0.00000 0.19265 28 A12 0.04634 0.04530 0.00051 0.24769 29 A13 0.00986 0.02400 0.00000 0.36026 30 A14 -0.00011 -0.04287 0.00000 0.36030 31 A15 -0.00989 0.02332 0.00000 0.36030 32 A16 0.00986 0.02400 -0.00001 0.36056 33 A17 -0.00011 -0.04287 0.00000 0.36058 34 A18 -0.00989 0.02332 0.00000 0.36058 35 A19 -0.02072 -0.01517 -0.00004 0.36097 36 A20 -0.04576 -0.04126 -0.00010 0.36241 37 A21 0.10860 0.09329 0.00000 0.36369 38 A22 -0.01834 -0.00239 -0.00031 0.37241 39 A23 0.00842 0.04373 0.00000 0.39338 40 A24 0.04623 -0.02165 0.00011 0.39855 41 A25 0.10860 0.09329 0.00000 0.41576 42 A26 -0.02072 -0.01517 -0.00068 0.49287 43 A27 -0.04576 -0.04126 0.000001000.00000 44 A28 0.00842 0.04373 0.000001000.00000 45 A29 0.04623 -0.02165 0.000001000.00000 46 A30 -0.01834 -0.00239 0.000001000.00000 47 D1 -0.01115 -0.00641 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.01192 -0.00447 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.01115 0.00641 0.000001000.00000 52 D6 -0.00077 0.00193 0.000001000.00000 53 D7 0.00077 -0.00193 0.000001000.00000 54 D8 0.01192 0.00447 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16427 0.12466 0.000001000.00000 57 D11 0.16673 0.10577 0.000001000.00000 58 D12 -0.01555 -0.05348 0.000001000.00000 59 D13 -0.01309 -0.07237 0.000001000.00000 60 D14 0.05303 0.03532 0.000001000.00000 61 D15 0.05549 0.01643 0.000001000.00000 62 D16 -0.05303 -0.03532 0.000001000.00000 63 D17 -0.05549 -0.01643 0.000001000.00000 64 D18 0.01555 0.05348 0.000001000.00000 65 D19 0.01309 0.07237 0.000001000.00000 66 D20 -0.16427 -0.12466 0.000001000.00000 67 D21 -0.16673 -0.10577 0.000001000.00000 68 D22 0.01449 0.02082 0.000001000.00000 69 D23 -0.16551 -0.10094 0.000001000.00000 70 D24 -0.05379 -0.08216 0.000001000.00000 71 D25 0.01608 0.03984 0.000001000.00000 72 D26 -0.16392 -0.08191 0.000001000.00000 73 D27 -0.05221 -0.06314 0.000001000.00000 74 D28 0.05379 0.08216 0.000001000.00000 75 D29 -0.01449 -0.02082 0.000001000.00000 76 D30 0.16551 0.10094 0.000001000.00000 77 D31 0.05221 0.06314 0.000001000.00000 78 D32 -0.01608 -0.03984 0.000001000.00000 79 D33 0.16392 0.08191 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00049 0.01299 0.000001000.00000 82 D36 -0.01174 0.01776 0.000001000.00000 83 D37 0.00049 -0.01299 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01125 0.00476 0.000001000.00000 86 D40 0.01174 -0.01776 0.000001000.00000 87 D41 0.01125 -0.00476 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=1.615933518D-07 Lambda=-8.39659602D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182814 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 7.83D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02959 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R2 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R3 4.03522 0.00014 0.00000 0.00295 0.00295 4.03817 R4 2.61168 -0.00022 0.00000 -0.00087 -0.00087 2.61081 R5 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R6 2.02959 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R7 2.61168 -0.00022 0.00000 -0.00087 -0.00087 2.61081 R8 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R9 2.61130 -0.00046 0.00000 -0.00120 -0.00120 2.61010 R10 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R11 2.61130 -0.00046 0.00000 -0.00120 -0.00120 2.61010 R12 2.03016 -0.00006 0.00000 -0.00015 -0.00015 2.03001 R13 2.02959 -0.00003 0.00000 -0.00012 -0.00012 2.02947 R14 4.03947 0.00032 0.00000 0.00295 0.00295 4.04242 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 2.00111 0.00000 0.00000 -0.00001 -0.00001 2.00110 A2 1.76561 0.00001 0.00000 -0.00055 -0.00055 1.76506 A3 2.08798 -0.00001 0.00000 -0.00032 -0.00032 2.08766 A4 1.59523 0.00005 0.00000 0.00055 0.00055 1.59577 A5 2.07346 -0.00002 0.00000 0.00041 0.00041 2.07388 A6 1.80575 -0.00001 0.00000 -0.00009 -0.00009 1.80566 A7 1.59523 0.00005 0.00000 0.00055 0.00055 1.59577 A8 1.76561 0.00001 0.00000 -0.00055 -0.00055 1.76506 A9 1.80575 -0.00001 0.00000 -0.00009 -0.00009 1.80566 A10 2.00111 0.00000 0.00000 -0.00001 -0.00001 2.00110 A11 2.07346 -0.00002 0.00000 0.00041 0.00041 2.07388 A12 2.08798 -0.00001 0.00000 -0.00032 -0.00032 2.08766 A13 2.05057 -0.00008 0.00000 0.00030 0.00029 2.05087 A14 2.12245 0.00017 0.00000 0.00047 0.00047 2.12292 A15 2.05002 -0.00009 0.00000 0.00059 0.00059 2.05060 A16 2.05057 -0.00008 0.00000 0.00030 0.00029 2.05087 A17 2.12245 0.00017 0.00000 0.00047 0.00047 2.12292 A18 2.05002 -0.00009 0.00000 0.00059 0.00059 2.05060 A19 2.07572 -0.00005 0.00000 -0.00073 -0.00073 2.07499 A20 2.08675 0.00003 0.00000 0.00070 0.00070 2.08745 A21 1.80495 -0.00003 0.00000 -0.00006 -0.00006 1.80489 A22 2.00172 0.00001 0.00000 -0.00001 -0.00001 2.00171 A23 1.59878 -0.00014 0.00000 -0.00230 -0.00230 1.59648 A24 1.76007 0.00018 0.00000 0.00226 0.00226 1.76232 A25 1.80495 -0.00003 0.00000 -0.00006 -0.00006 1.80489 A26 2.07572 -0.00005 0.00000 -0.00073 -0.00073 2.07499 A27 2.08675 0.00003 0.00000 0.00070 0.00070 2.08745 A28 1.59878 -0.00014 0.00000 -0.00230 -0.00230 1.59648 A29 1.76007 0.00018 0.00000 0.00226 0.00226 1.76232 A30 2.00172 0.00001 0.00000 -0.00001 -0.00001 2.00171 D1 -2.01545 -0.00001 0.00000 -0.00005 -0.00005 -2.01550 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.17176 -0.00001 0.00000 -0.00062 -0.00062 2.17113 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.01545 0.00001 0.00000 0.00005 0.00005 2.01550 D6 -2.09598 0.00001 0.00000 -0.00057 -0.00057 -2.09655 D7 2.09598 -0.00001 0.00000 0.00057 0.00057 2.09655 D8 -2.17176 0.00001 0.00000 0.00062 0.00062 -2.17113 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.30717 0.00003 0.00000 0.00519 0.00519 -0.30198 D11 -3.07376 0.00005 0.00000 0.00102 0.00102 -3.07274 D12 -2.91400 0.00008 0.00000 0.00502 0.00502 -2.90898 D13 0.60260 0.00009 0.00000 0.00084 0.00084 0.60345 D14 1.63743 0.00003 0.00000 0.00428 0.00428 1.64172 D15 -1.12915 0.00005 0.00000 0.00011 0.00011 -1.12904 D16 -1.63743 -0.00003 0.00000 -0.00428 -0.00428 -1.64172 D17 1.12915 -0.00005 0.00000 -0.00011 -0.00011 1.12904 D18 2.91400 -0.00008 0.00000 -0.00502 -0.00502 2.90898 D19 -0.60260 -0.00009 0.00000 -0.00084 -0.00084 -0.60345 D20 0.30717 -0.00003 0.00000 -0.00519 -0.00519 0.30198 D21 3.07376 -0.00005 0.00000 -0.00102 -0.00102 3.07274 D22 0.60750 -0.00014 0.00000 -0.00292 -0.00292 0.60458 D23 -3.06530 -0.00016 0.00000 -0.00300 -0.00300 -3.06831 D24 -1.12875 0.00006 0.00000 0.00010 0.00009 -1.12865 D25 -2.90899 -0.00016 0.00000 0.00119 0.00120 -2.90779 D26 -0.29861 -0.00018 0.00000 0.00111 0.00111 -0.29749 D27 1.63795 0.00004 0.00000 0.00421 0.00421 1.64216 D28 1.12875 -0.00006 0.00000 -0.00010 -0.00009 1.12865 D29 -0.60750 0.00014 0.00000 0.00292 0.00292 -0.60458 D30 3.06530 0.00016 0.00000 0.00300 0.00300 3.06831 D31 -1.63795 -0.00004 0.00000 -0.00421 -0.00421 -1.64216 D32 2.90899 0.00016 0.00000 -0.00119 -0.00120 2.90779 D33 0.29861 0.00018 0.00000 -0.00111 -0.00111 0.29749 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09923 -0.00010 0.00000 -0.00144 -0.00144 2.09779 D36 -2.16775 -0.00010 0.00000 -0.00169 -0.00169 -2.16944 D37 -2.09923 0.00010 0.00000 0.00144 0.00144 -2.09779 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01621 0.00000 0.00000 -0.00025 -0.00025 2.01596 D40 2.16775 0.00010 0.00000 0.00169 0.00169 2.16944 D41 -2.01621 0.00000 0.00000 0.00025 0.00025 -2.01596 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.007230 0.001800 NO RMS Displacement 0.001828 0.001200 NO Predicted change in Energy=-4.117087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658332 0.100864 -0.872700 2 1 0 0.353644 1.085248 -1.175266 3 1 0 1.428751 0.080453 -0.124278 4 6 0 -0.838631 -0.366353 0.578916 5 1 0 -0.105801 -0.398497 1.363788 6 1 0 -1.433786 0.527372 0.558018 7 6 0 -1.373723 -1.553856 0.118181 8 1 0 -2.251884 -1.496057 -0.501647 9 6 0 0.573684 -0.946051 -1.770234 10 1 0 -0.050205 -0.808891 -2.636631 11 6 0 -0.620812 -2.709851 0.050915 12 1 0 0.124974 -2.887958 0.803282 13 1 0 -1.048928 -3.597737 -0.375400 14 6 0 0.877725 -2.242142 -1.402227 15 1 0 1.662161 -2.408187 -0.687339 16 1 0 0.736037 -3.040631 -2.106293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073961 0.000000 3 H 1.074289 1.808326 0.000000 4 C 2.136909 2.570179 2.415603 0.000000 5 H 2.415603 2.976472 2.190567 1.074289 0.000000 6 H 2.570179 2.551550 2.976472 1.073961 1.808326 7 C 2.801641 3.409057 3.253247 1.381580 2.119910 8 H 3.340239 3.729032 4.021799 2.107400 3.047976 9 C 1.381580 2.128045 2.119910 2.801641 3.253247 10 H 2.107400 2.426199 3.047976 3.340239 4.021799 11 C 3.223258 4.105589 3.466582 2.412097 2.707624 12 H 3.467917 4.444470 3.372190 2.708758 2.562195 13 H 4.103863 4.953517 4.441962 3.375912 3.761569 14 C 2.412097 3.376047 2.707624 3.223258 3.466582 15 H 2.708758 3.762230 2.562195 3.467917 3.372190 16 H 3.375912 4.246871 3.761569 4.103863 4.441962 6 7 8 9 10 6 H 0.000000 7 C 2.128045 0.000000 8 H 2.426199 1.076426 0.000000 9 C 3.409057 2.779916 3.145736 0.000000 10 H 3.729032 3.145736 3.142888 1.076426 0.000000 11 C 3.376047 1.381204 2.106897 2.802570 3.340979 12 H 3.762230 2.120209 3.047898 3.255048 4.023209 13 H 4.246871 2.127572 2.424891 3.407326 3.726697 14 C 4.105589 2.802570 3.340979 1.381204 2.106897 15 H 4.444470 3.255048 4.023209 2.120209 3.047898 16 H 4.953517 3.407326 3.726697 2.127572 2.424891 11 12 13 14 15 11 C 0.000000 12 H 1.074233 0.000000 13 H 1.073950 1.808625 0.000000 14 C 2.139156 2.418261 2.569825 0.000000 15 H 2.418261 2.194328 2.976968 1.074233 0.000000 16 H 2.569825 2.976968 2.548030 1.073950 1.808625 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 -1.206113 1.068454 2 1 0 -0.339798 -2.123688 1.275775 3 1 0 1.249713 -1.280526 1.095284 4 6 0 0.178340 -1.206113 -1.068454 5 1 0 1.249713 -1.280526 -1.095284 6 1 0 -0.339798 -2.123688 -1.275775 7 6 0 -0.413849 0.000001 -1.389958 8 1 0 -1.474865 0.000140 -1.571444 9 6 0 -0.413849 0.000001 1.389958 10 1 0 -1.474865 0.000140 1.571444 11 6 0 0.178340 1.205983 -1.069578 12 1 0 1.249548 1.281668 -1.097164 13 1 0 -0.341585 2.123182 -1.274015 14 6 0 0.178340 1.205983 1.069578 15 1 0 1.249548 1.281668 1.097164 16 1 0 -0.341585 2.123182 1.274015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369883 3.7609550 2.3815285 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 228.8727930947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)twist.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 -0.000040386 0.000281499 0.000132830 2 1 0.000010924 0.000018240 0.000000279 3 1 -0.000020935 -0.000016965 0.000002319 4 6 0.000039441 0.000306414 0.000055421 5 1 0.000007016 -0.000008241 -0.000024786 6 1 -0.000005120 0.000013232 0.000015837 7 6 -0.000113117 -0.000267593 0.000188544 8 1 0.000212401 0.000086076 -0.000172218 9 6 0.000259322 -0.000151351 -0.000172613 10 1 -0.000186340 -0.000038376 0.000214445 11 6 -0.000380125 -0.000193015 0.000038492 12 1 0.000137317 0.000089621 -0.000116383 13 1 -0.000028625 -0.000067321 0.000141940 14 6 0.000088720 -0.000046683 -0.000416150 15 1 -0.000135677 0.000004417 0.000148341 16 1 0.000155183 -0.000009953 -0.000036300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416150 RMS 0.000151520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284351 RMS 0.000079838 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 0.04512 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: R3 R14 R7 R4 R11 1 0.63606 -0.52380 -0.18028 -0.18028 0.17150 R9 A9 A6 D21 D11 1 0.17150 -0.10137 -0.10137 -0.10021 0.10021 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00418 -0.00505 -0.00031 -0.16675 2 R2 -0.00348 -0.00443 0.00000 0.00600 3 R3 0.57910 0.63606 0.00000 0.01422 4 R4 -0.06463 -0.18028 0.00014 0.01501 5 R5 -0.00348 -0.00443 0.00000 0.02060 6 R6 -0.00418 -0.00505 -0.00006 0.02225 7 R7 -0.06463 -0.18028 0.00000 0.04137 8 R8 0.00000 0.02160 -0.00016 0.04512 9 R9 0.06454 0.17150 0.00000 0.05317 10 R10 0.00000 0.02160 -0.00019 0.06019 11 R11 0.06454 0.17150 0.00000 0.06289 12 R12 0.00346 -0.00088 0.00000 0.06467 13 R13 0.00416 -0.00197 -0.00002 0.06588 14 R14 -0.57988 -0.52380 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 0.01843 0.01500 0.00000 0.07875 18 A2 -0.04617 -0.02709 -0.00007 0.08143 19 A3 0.04629 0.04561 0.00000 0.08287 20 A4 -0.00927 -0.02311 0.00000 0.08702 21 A5 0.02067 0.01810 0.00003 0.09596 22 A6 -0.10791 -0.10137 -0.00003 0.09952 23 A7 -0.00927 -0.02311 0.00024 0.12721 24 A8 -0.04617 -0.02709 0.00000 0.14987 25 A9 -0.10791 -0.10137 -0.00001 0.14990 26 A10 0.01843 0.01500 0.00000 0.15929 27 A11 0.02067 0.01810 0.00000 0.19264 28 A12 0.04629 0.04561 0.00036 0.24207 29 A13 0.00990 0.02244 -0.00001 0.36025 30 A14 -0.00007 -0.04632 0.00000 0.36030 31 A15 -0.00993 0.01995 0.00000 0.36030 32 A16 0.00990 0.02244 -0.00001 0.36055 33 A17 -0.00007 -0.04632 0.00000 0.36058 34 A18 -0.00993 0.01995 0.00000 0.36058 35 A19 -0.02057 -0.01404 0.00001 0.36096 36 A20 -0.04596 -0.04592 0.00000 0.36229 37 A21 0.10851 0.09485 0.00000 0.36369 38 A22 -0.01831 -0.00430 -0.00015 0.37090 39 A23 0.00861 0.06291 0.00000 0.39341 40 A24 0.04614 -0.03065 0.00014 0.39851 41 A25 0.10851 0.09485 0.00000 0.41577 42 A26 -0.02057 -0.01404 0.00036 0.49759 43 A27 -0.04596 -0.04592 0.000001000.00000 44 A28 0.00861 0.06291 0.000001000.00000 45 A29 0.04614 -0.03065 0.000001000.00000 46 A30 -0.01831 -0.00430 0.000001000.00000 47 D1 -0.01118 -0.00680 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.01191 -0.00192 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.01118 0.00680 0.000001000.00000 52 D6 -0.00073 0.00488 0.000001000.00000 53 D7 0.00073 -0.00488 0.000001000.00000 54 D8 0.01191 0.00192 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16423 0.09316 0.000001000.00000 57 D11 0.16653 0.10021 0.000001000.00000 58 D12 -0.01562 -0.07204 0.000001000.00000 59 D13 -0.01332 -0.06499 0.000001000.00000 60 D14 0.05292 0.00990 0.000001000.00000 61 D15 0.05522 0.01695 0.000001000.00000 62 D16 -0.05292 -0.00990 0.000001000.00000 63 D17 -0.05522 -0.01695 0.000001000.00000 64 D18 0.01562 0.07204 0.000001000.00000 65 D19 0.01332 0.06499 0.000001000.00000 66 D20 -0.16423 -0.09316 0.000001000.00000 67 D21 -0.16653 -0.10021 0.000001000.00000 68 D22 0.01429 0.04482 0.000001000.00000 69 D23 -0.16570 -0.08863 0.000001000.00000 70 D24 -0.05403 -0.08208 0.000001000.00000 71 D25 0.01600 0.03828 0.000001000.00000 72 D26 -0.16399 -0.09517 0.000001000.00000 73 D27 -0.05232 -0.08862 0.000001000.00000 74 D28 0.05403 0.08208 0.000001000.00000 75 D29 -0.01429 -0.04482 0.000001000.00000 76 D30 0.16570 0.08863 0.000001000.00000 77 D31 0.05232 0.08862 0.000001000.00000 78 D32 -0.01600 -0.03828 0.000001000.00000 79 D33 0.16399 0.09517 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00064 0.01965 0.000001000.00000 82 D36 -0.01189 0.02582 0.000001000.00000 83 D37 0.00064 -0.01965 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01125 0.00616 0.000001000.00000 86 D40 0.01189 -0.02582 0.000001000.00000 87 D41 0.01125 -0.00616 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.605317904D-07 Lambda=-4.21827264D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075187 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 5.91D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R2 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R3 4.03817 -0.00006 0.00000 0.00393 0.00393 4.04210 R4 2.61081 0.00028 0.00000 0.00010 0.00010 2.61091 R5 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R6 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R7 2.61081 0.00028 0.00000 0.00010 0.00010 2.61091 R8 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R9 2.61010 0.00005 0.00000 0.00019 0.00019 2.61029 R10 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R11 2.61010 0.00005 0.00000 0.00019 0.00019 2.61029 R12 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02996 R13 2.02947 0.00001 0.00000 -0.00005 -0.00005 2.02942 R14 4.04242 0.00025 0.00000 0.00332 0.00332 4.04573 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 2.00110 0.00000 0.00000 0.00046 0.00046 2.00156 A2 1.76506 0.00000 0.00000 -0.00115 -0.00115 1.76391 A3 2.08766 0.00001 0.00000 0.00042 0.00042 2.08808 A4 1.59577 0.00001 0.00000 -0.00056 -0.00056 1.59521 A5 2.07388 -0.00001 0.00000 0.00044 0.00044 2.07432 A6 1.80566 -0.00002 0.00000 -0.00084 -0.00084 1.80481 A7 1.59577 0.00001 0.00000 -0.00056 -0.00056 1.59521 A8 1.76506 0.00000 0.00000 -0.00115 -0.00115 1.76391 A9 1.80566 -0.00002 0.00000 -0.00084 -0.00084 1.80481 A10 2.00110 0.00000 0.00000 0.00046 0.00046 2.00156 A11 2.07388 -0.00001 0.00000 0.00044 0.00044 2.07432 A12 2.08766 0.00001 0.00000 0.00042 0.00042 2.08808 A13 2.05087 -0.00012 0.00000 -0.00015 -0.00015 2.05071 A14 2.12292 0.00020 0.00000 0.00022 0.00022 2.12314 A15 2.05060 -0.00010 0.00000 0.00001 0.00001 2.05062 A16 2.05087 -0.00012 0.00000 -0.00015 -0.00015 2.05071 A17 2.12292 0.00020 0.00000 0.00022 0.00022 2.12314 A18 2.05060 -0.00010 0.00000 0.00001 0.00001 2.05062 A19 2.07499 0.00000 0.00000 0.00014 0.00014 2.07513 A20 2.08745 0.00003 0.00000 0.00056 0.00056 2.08801 A21 1.80489 -0.00006 0.00000 -0.00073 -0.00073 1.80415 A22 2.00171 -0.00001 0.00000 0.00030 0.00030 2.00201 A23 1.59648 -0.00009 0.00000 -0.00123 -0.00123 1.59525 A24 1.76232 0.00009 0.00000 -0.00004 -0.00004 1.76229 A25 1.80489 -0.00006 0.00000 -0.00073 -0.00073 1.80415 A26 2.07499 0.00000 0.00000 0.00014 0.00014 2.07513 A27 2.08745 0.00003 0.00000 0.00056 0.00056 2.08801 A28 1.59648 -0.00009 0.00000 -0.00123 -0.00123 1.59525 A29 1.76232 0.00009 0.00000 -0.00004 -0.00004 1.76229 A30 2.00171 -0.00001 0.00000 0.00030 0.00030 2.00201 D1 -2.01550 0.00000 0.00000 -0.00021 -0.00021 -2.01571 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.17113 0.00001 0.00000 -0.00036 -0.00036 2.17077 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.01550 0.00000 0.00000 0.00021 0.00021 2.01571 D6 -2.09655 0.00001 0.00000 -0.00016 -0.00016 -2.09671 D7 2.09655 -0.00001 0.00000 0.00016 0.00016 2.09671 D8 -2.17113 -0.00001 0.00000 0.00036 0.00036 -2.17077 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.30198 -0.00004 0.00000 0.00058 0.00058 -0.30140 D11 -3.07274 0.00002 0.00000 0.00033 0.00033 -3.07241 D12 -2.90898 -0.00005 0.00000 -0.00226 -0.00226 -2.91124 D13 0.60345 0.00001 0.00000 -0.00252 -0.00252 0.60093 D14 1.64172 -0.00005 0.00000 -0.00124 -0.00124 1.64048 D15 -1.12904 0.00001 0.00000 -0.00150 -0.00150 -1.13053 D16 -1.64172 0.00005 0.00000 0.00124 0.00124 -1.64048 D17 1.12904 -0.00001 0.00000 0.00150 0.00150 1.13053 D18 2.90898 0.00005 0.00000 0.00226 0.00226 2.91124 D19 -0.60345 -0.00001 0.00000 0.00252 0.00252 -0.60093 D20 0.30198 0.00004 0.00000 -0.00058 -0.00058 0.30140 D21 3.07274 -0.00002 0.00000 -0.00033 -0.00033 3.07241 D22 0.60458 -0.00011 0.00000 -0.00340 -0.00340 0.60118 D23 -3.06831 -0.00005 0.00000 -0.00126 -0.00126 -3.06956 D24 -1.12865 0.00003 0.00000 -0.00155 -0.00155 -1.13020 D25 -2.90779 -0.00017 0.00000 -0.00318 -0.00318 -2.91097 D26 -0.29749 -0.00012 0.00000 -0.00104 -0.00104 -0.29853 D27 1.64216 -0.00003 0.00000 -0.00133 -0.00133 1.64083 D28 1.12865 -0.00003 0.00000 0.00155 0.00155 1.13020 D29 -0.60458 0.00011 0.00000 0.00340 0.00340 -0.60118 D30 3.06831 0.00005 0.00000 0.00126 0.00126 3.06956 D31 -1.64216 0.00003 0.00000 0.00133 0.00133 -1.64083 D32 2.90779 0.00017 0.00000 0.00318 0.00318 2.91097 D33 0.29749 0.00012 0.00000 0.00104 0.00104 0.29853 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09779 -0.00003 0.00000 -0.00034 -0.00034 2.09745 D36 -2.16944 -0.00005 0.00000 -0.00031 -0.00031 -2.16975 D37 -2.09779 0.00003 0.00000 0.00034 0.00034 -2.09745 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01596 -0.00002 0.00000 0.00002 0.00002 2.01598 D40 2.16944 0.00005 0.00000 0.00031 0.00031 2.16975 D41 -2.01596 0.00002 0.00000 -0.00002 -0.00002 -2.01598 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003070 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-1.828660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659215 0.101139 -0.873230 2 1 0 0.353584 1.085446 -1.175008 3 1 0 1.429233 0.080382 -0.124446 4 6 0 -0.839204 -0.366533 0.579798 5 1 0 -0.105930 -0.398758 1.364213 6 1 0 -1.433603 0.527647 0.558040 7 6 0 -1.373913 -1.553814 0.117879 8 1 0 -2.251199 -1.495452 -0.503172 9 6 0 0.573381 -0.946043 -1.770426 10 1 0 -0.051830 -0.809007 -2.635916 11 6 0 -0.621423 -2.710253 0.051448 12 1 0 0.125272 -2.887571 0.803065 13 1 0 -1.049180 -3.598386 -0.374645 14 6 0 0.878344 -2.242161 -1.402887 15 1 0 1.661841 -2.407993 -0.686957 16 1 0 0.736950 -3.040917 -2.106668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073938 0.000000 3 H 1.074260 1.808551 0.000000 4 C 2.138988 2.571057 2.416919 0.000000 5 H 2.416919 2.976854 2.191439 1.074260 0.000000 6 H 2.571057 2.551202 2.976854 1.073938 1.808551 7 C 2.802637 3.409032 3.253758 1.381636 2.120208 8 H 3.340143 3.727908 4.021475 2.107371 3.048285 9 C 1.381636 2.128329 2.120208 2.802637 3.253758 10 H 2.107371 2.426430 3.048285 3.340143 4.021475 11 C 3.224746 4.106357 3.467531 2.412386 2.707784 12 H 3.468061 4.444072 3.371845 2.708449 2.561744 13 H 4.105324 4.954454 4.442799 3.376377 3.761777 14 C 2.412386 3.376429 2.707784 3.224746 3.467531 15 H 2.708449 3.762160 2.561744 3.468061 3.371845 16 H 3.376377 4.247568 3.761777 4.105324 4.442799 6 7 8 9 10 6 H 0.000000 7 C 2.128329 0.000000 8 H 2.426430 1.076448 0.000000 9 C 3.409032 2.779754 3.144206 0.000000 10 H 3.727908 3.144206 3.139591 1.076448 0.000000 11 C 3.376429 1.381306 2.107016 2.803429 3.340823 12 H 3.762160 2.120364 3.048256 3.254718 4.022237 13 H 4.247568 2.127982 2.425634 3.408200 3.726754 14 C 4.106357 2.803429 3.340823 1.381306 2.107016 15 H 4.444072 3.254718 4.022237 2.120364 3.048256 16 H 4.954454 3.408200 3.726754 2.127982 2.425634 11 12 13 14 15 11 C 0.000000 12 H 1.074208 0.000000 13 H 1.073923 1.808755 0.000000 14 C 2.140911 2.418656 2.571377 0.000000 15 H 2.418656 2.193447 2.977282 1.074208 0.000000 16 H 2.571377 2.977282 2.549694 1.073923 1.808755 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 -1.206236 1.069494 2 1 0 -0.339868 -2.123942 1.275601 3 1 0 1.249841 -1.280541 1.095720 4 6 0 0.178474 -1.206236 -1.069494 5 1 0 1.249841 -1.280541 -1.095720 6 1 0 -0.339868 -2.123942 -1.275601 7 6 0 -0.414167 0.000018 -1.389877 8 1 0 -1.475473 0.000067 -1.569795 9 6 0 -0.414167 0.000018 1.389877 10 1 0 -1.475473 0.000067 1.569795 11 6 0 0.178474 1.206149 -1.070455 12 1 0 1.249735 1.281203 -1.096723 13 1 0 -0.340922 2.123626 -1.274847 14 6 0 0.178474 1.206149 1.070455 15 1 0 1.249735 1.281203 1.096723 16 1 0 -0.340922 2.123626 1.274847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356287 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 228.8308069101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)twist.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 -0.000225476 0.000079239 0.000131592 2 1 0.000050688 0.000012872 -0.000030793 3 1 0.000012223 -0.000007310 -0.000032272 4 6 0.000096792 0.000179822 -0.000180914 5 1 -0.000028249 -0.000019941 0.000006974 6 1 -0.000032311 -0.000013033 0.000049692 7 6 0.000018004 -0.000244807 0.000272253 8 1 0.000185643 0.000051644 -0.000097572 9 6 0.000334440 -0.000146044 -0.000034598 10 1 -0.000105245 -0.000039146 0.000184504 11 6 -0.000302510 0.000023181 -0.000079451 12 1 0.000058881 0.000055992 -0.000045170 13 1 -0.000039845 -0.000046465 0.000116464 14 6 -0.000088321 0.000090031 -0.000287151 15 1 -0.000059052 0.000019184 0.000069190 16 1 0.000124340 0.000004779 -0.000042747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334440 RMS 0.000126607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172943 RMS 0.000058899 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: R3 R14 R7 R4 R11 1 0.60385 -0.56230 -0.17875 -0.17875 0.17474 R9 A25 A21 D29 D22 1 0.17474 0.10368 0.10368 -0.09977 0.09977 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00418 -0.00411 -0.00031 -0.16350 2 R2 -0.00347 -0.00378 0.00000 0.00599 3 R3 0.57917 0.60385 0.00000 0.01424 4 R4 -0.06463 -0.17875 0.00008 0.01597 5 R5 -0.00347 -0.00378 0.00000 0.02060 6 R6 -0.00418 -0.00411 -0.00004 0.02491 7 R7 -0.06463 -0.17875 -0.00015 0.03360 8 R8 0.00000 0.02068 0.00000 0.04133 9 R9 0.06456 0.17474 0.00000 0.05313 10 R10 0.00000 0.02068 -0.00009 0.05630 11 R11 0.06456 0.17474 0.00000 0.06293 12 R12 0.00346 0.00010 0.00000 0.06464 13 R13 0.00417 -0.00079 -0.00003 0.06600 14 R14 -0.57976 -0.56230 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 0.01831 0.00900 0.00000 0.07876 18 A2 -0.04613 -0.00534 0.00000 0.08165 19 A3 0.04608 0.04161 0.00000 0.08287 20 A4 -0.00918 -0.02054 0.00000 0.08702 21 A5 0.02052 0.01103 0.00000 0.09584 22 A6 -0.10797 -0.09368 -0.00004 0.09960 23 A7 -0.00918 -0.02054 0.00016 0.12815 24 A8 -0.04613 -0.00534 0.00000 0.14988 25 A9 -0.10797 -0.09368 -0.00001 0.14994 26 A10 0.01831 0.00900 0.00000 0.15917 27 A11 0.02052 0.01103 0.00000 0.19258 28 A12 0.04608 0.04161 0.00032 0.24119 29 A13 0.00992 0.02075 -0.00001 0.36025 30 A14 -0.00005 -0.04300 0.00000 0.36030 31 A15 -0.00994 0.01458 0.00000 0.36030 32 A16 0.00992 0.02075 0.00000 0.36055 33 A17 -0.00005 -0.04300 0.00000 0.36058 34 A18 -0.00994 0.01458 0.00000 0.36058 35 A19 -0.02040 -0.01130 0.00001 0.36098 36 A20 -0.04586 -0.05751 -0.00001 0.36230 37 A21 0.10842 0.10368 0.00000 0.36369 38 A22 -0.01821 -0.00797 -0.00017 0.37070 39 A23 0.00869 0.08807 0.00000 0.39343 40 A24 0.04609 -0.03804 0.00009 0.39825 41 A25 0.10842 0.10368 0.00000 0.41577 42 A26 -0.02040 -0.01130 -0.00004 0.50274 43 A27 -0.04586 -0.05751 0.000001000.00000 44 A28 0.00869 0.08807 0.000001000.00000 45 A29 0.04609 -0.03804 0.000001000.00000 46 A30 -0.01821 -0.00797 0.000001000.00000 47 D1 -0.01114 -0.00391 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.01186 0.00616 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.01114 0.00391 0.000001000.00000 52 D6 -0.00072 0.01007 0.000001000.00000 53 D7 0.00072 -0.01007 0.000001000.00000 54 D8 0.01186 -0.00616 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16426 0.06958 0.000001000.00000 57 D11 0.16649 0.08917 0.000001000.00000 58 D12 -0.01569 -0.05977 0.000001000.00000 59 D13 -0.01346 -0.04018 0.000001000.00000 60 D14 0.05286 0.01689 0.000001000.00000 61 D15 0.05509 0.03649 0.000001000.00000 62 D16 -0.05286 -0.01689 0.000001000.00000 63 D17 -0.05509 -0.03649 0.000001000.00000 64 D18 0.01569 0.05977 0.000001000.00000 65 D19 0.01346 0.04018 0.000001000.00000 66 D20 -0.16426 -0.06958 0.000001000.00000 67 D21 -0.16649 -0.08917 0.000001000.00000 68 D22 0.01419 0.09977 0.000001000.00000 69 D23 -0.16587 -0.06128 0.000001000.00000 70 D24 -0.05420 -0.06317 0.000001000.00000 71 D25 0.01597 0.08143 0.000001000.00000 72 D26 -0.16408 -0.07963 0.000001000.00000 73 D27 -0.05242 -0.08152 0.000001000.00000 74 D28 0.05420 0.06317 0.000001000.00000 75 D29 -0.01419 -0.09977 0.000001000.00000 76 D30 0.16587 0.06128 0.000001000.00000 77 D31 0.05242 0.08152 0.000001000.00000 78 D32 -0.01597 -0.08143 0.000001000.00000 79 D33 0.16408 0.07963 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00068 0.03097 0.000001000.00000 82 D36 -0.01187 0.03819 0.000001000.00000 83 D37 0.00068 -0.03097 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01119 0.00722 0.000001000.00000 86 D40 0.01187 -0.03819 0.000001000.00000 87 D41 0.01119 -0.00722 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.771196656D-07 Lambda=-1.98919995D-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 1.38D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02943 R2 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R3 4.04210 -0.00011 0.00000 0.00191 0.00191 4.04401 R4 2.61091 0.00007 0.00000 -0.00031 -0.00031 2.61061 R5 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R6 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02943 R7 2.61091 0.00007 0.00000 -0.00031 -0.00031 2.61061 R8 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R9 2.61029 -0.00014 0.00000 0.00005 0.00005 2.61034 R10 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R11 2.61029 -0.00014 0.00000 0.00005 0.00005 2.61034 R12 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R13 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 R14 4.04573 0.00017 0.00000 -0.00030 -0.00030 4.04543 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 2.00156 0.00000 0.00000 0.00024 0.00024 2.00180 A2 1.76391 0.00004 0.00000 -0.00049 -0.00049 1.76343 A3 2.08808 -0.00001 0.00000 0.00016 0.00016 2.08824 A4 1.59521 0.00002 0.00000 -0.00016 -0.00016 1.59505 A5 2.07432 -0.00002 0.00000 0.00018 0.00018 2.07450 A6 1.80481 -0.00001 0.00000 -0.00047 -0.00047 1.80434 A7 1.59521 0.00002 0.00000 -0.00016 -0.00016 1.59505 A8 1.76391 0.00004 0.00000 -0.00049 -0.00049 1.76343 A9 1.80481 -0.00001 0.00000 -0.00047 -0.00047 1.80434 A10 2.00156 0.00000 0.00000 0.00024 0.00024 2.00180 A11 2.07432 -0.00002 0.00000 0.00018 0.00018 2.07450 A12 2.08808 -0.00001 0.00000 0.00016 0.00016 2.08824 A13 2.05071 -0.00010 0.00000 -0.00041 -0.00041 2.05030 A14 2.12314 0.00017 0.00000 0.00038 0.00038 2.12352 A15 2.05062 -0.00009 0.00000 -0.00029 -0.00029 2.05033 A16 2.05071 -0.00010 0.00000 -0.00041 -0.00041 2.05030 A17 2.12314 0.00017 0.00000 0.00038 0.00038 2.12352 A18 2.05062 -0.00009 0.00000 -0.00029 -0.00029 2.05033 A19 2.07513 -0.00001 0.00000 -0.00039 -0.00039 2.07474 A20 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A21 1.80415 -0.00005 0.00000 -0.00007 -0.00007 1.80408 A22 2.00201 0.00000 0.00000 -0.00007 -0.00007 2.00194 A23 1.59525 -0.00004 0.00000 -0.00034 -0.00034 1.59491 A24 1.76229 0.00009 0.00000 0.00079 0.00079 1.76308 A25 1.80415 -0.00005 0.00000 -0.00007 -0.00007 1.80408 A26 2.07513 -0.00001 0.00000 -0.00039 -0.00039 2.07474 A27 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A28 1.59525 -0.00004 0.00000 -0.00034 -0.00034 1.59491 A29 1.76229 0.00009 0.00000 0.00079 0.00079 1.76308 A30 2.00201 0.00000 0.00000 -0.00007 -0.00007 2.00194 D1 -2.01571 -0.00001 0.00000 -0.00016 -0.00016 -2.01586 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.17077 0.00000 0.00000 -0.00022 -0.00022 2.17055 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.01571 0.00001 0.00000 0.00016 0.00016 2.01586 D6 -2.09671 0.00001 0.00000 -0.00006 -0.00006 -2.09677 D7 2.09671 -0.00001 0.00000 0.00006 0.00006 2.09677 D8 -2.17077 0.00000 0.00000 0.00022 0.00022 -2.17055 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.30140 -0.00007 0.00000 -0.00043 -0.00043 -0.30183 D11 -3.07241 -0.00001 0.00000 0.00060 0.00060 -3.07181 D12 -2.91124 -0.00002 0.00000 -0.00172 -0.00172 -2.91296 D13 0.60093 0.00004 0.00000 -0.00068 -0.00068 0.60025 D14 1.64048 -0.00003 0.00000 -0.00130 -0.00130 1.63918 D15 -1.13053 0.00003 0.00000 -0.00026 -0.00026 -1.13079 D16 -1.64048 0.00003 0.00000 0.00130 0.00130 -1.63918 D17 1.13053 -0.00003 0.00000 0.00026 0.00026 1.13079 D18 2.91124 0.00002 0.00000 0.00172 0.00172 2.91296 D19 -0.60093 -0.00004 0.00000 0.00068 0.00068 -0.60025 D20 0.30140 0.00007 0.00000 0.00043 0.00043 0.30183 D21 3.07241 0.00001 0.00000 -0.00060 -0.00060 3.07181 D22 0.60118 -0.00003 0.00000 -0.00104 -0.00104 0.60015 D23 -3.06956 -0.00004 0.00000 -0.00151 -0.00151 -3.07107 D24 -1.13020 0.00005 0.00000 -0.00046 -0.00046 -1.13067 D25 -2.91097 -0.00009 0.00000 -0.00210 -0.00210 -2.91307 D26 -0.29853 -0.00010 0.00000 -0.00257 -0.00257 -0.30110 D27 1.64083 -0.00002 0.00000 -0.00153 -0.00153 1.63930 D28 1.13020 -0.00005 0.00000 0.00046 0.00046 1.13067 D29 -0.60118 0.00003 0.00000 0.00104 0.00104 -0.60015 D30 3.06956 0.00004 0.00000 0.00151 0.00151 3.07107 D31 -1.64083 0.00002 0.00000 0.00153 0.00153 -1.63930 D32 2.91097 0.00009 0.00000 0.00210 0.00210 2.91307 D33 0.29853 0.00010 0.00000 0.00257 0.00257 0.30110 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09745 -0.00003 0.00000 -0.00051 -0.00051 2.09694 D36 -2.16975 -0.00004 0.00000 -0.00056 -0.00056 -2.17032 D37 -2.09745 0.00003 0.00000 0.00051 0.00051 -2.09694 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01598 0.00000 0.00000 -0.00005 -0.00005 2.01593 D40 2.16975 0.00004 0.00000 0.00056 0.00056 2.17032 D41 -2.01598 0.00000 0.00000 0.00005 0.00005 -2.01593 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002433 0.001800 NO RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-7.060279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659655 0.101223 -0.873494 2 1 0 0.353519 1.085428 -1.175068 3 1 0 1.429526 0.080448 -0.124606 4 6 0 -0.839472 -0.366670 0.580221 5 1 0 -0.106098 -0.398836 1.364500 6 1 0 -1.433655 0.527632 0.557968 7 6 0 -1.373748 -1.553767 0.117814 8 1 0 -2.250129 -1.494872 -0.504359 9 6 0 0.573307 -0.946071 -1.770260 10 1 0 -0.053117 -0.809163 -2.634817 11 6 0 -0.621471 -2.710370 0.051242 12 1 0 0.125474 -2.887300 0.802709 13 1 0 -1.049522 -3.598763 -0.374013 14 6 0 0.878184 -2.242313 -1.402983 15 1 0 1.661423 -2.407915 -0.686712 16 1 0 0.737661 -3.040965 -2.107057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073930 0.000000 3 H 1.074228 1.808659 0.000000 4 C 2.139998 2.571548 2.417654 0.000000 5 H 2.417654 2.977195 2.192097 1.074228 0.000000 6 H 2.571548 2.551185 2.977195 1.073930 1.808659 7 C 2.802929 3.408863 3.253886 1.381474 2.120148 8 H 3.339255 3.726497 4.020660 2.106919 3.048081 9 C 1.381474 2.128274 2.120148 2.802929 3.253886 10 H 2.106919 2.426045 3.048081 3.339255 4.020660 11 C 3.225132 4.106401 3.467878 2.412524 2.708033 12 H 3.467892 4.443667 3.371646 2.708172 2.561579 13 H 4.106174 4.954983 4.443476 3.376553 3.761916 14 C 2.412524 3.376548 2.708033 3.225132 3.467878 15 H 2.708172 3.761987 2.561579 3.467892 3.371646 16 H 3.376553 4.247739 3.761916 4.106174 4.443476 6 7 8 9 10 6 H 0.000000 7 C 2.128274 0.000000 8 H 2.426045 1.076388 0.000000 9 C 3.408863 2.779414 3.142527 0.000000 10 H 3.726497 3.142527 3.136225 1.076388 0.000000 11 C 3.376548 1.381334 2.106812 2.803233 3.339541 12 H 3.761987 2.120155 3.048077 3.254089 4.020838 13 H 4.247739 2.128151 2.425862 3.408791 3.726383 14 C 4.106401 2.803233 3.339541 1.381334 2.106812 15 H 4.443667 3.254089 4.020838 2.120155 3.048077 16 H 4.954983 3.408791 3.726383 2.128151 2.425862 11 12 13 14 15 11 C 0.000000 12 H 1.074213 0.000000 13 H 1.073924 1.808721 0.000000 14 C 2.140750 2.418193 2.571922 0.000000 15 H 2.418193 2.192561 2.977436 1.074213 0.000000 16 H 2.571922 2.977436 2.551196 1.073924 1.808721 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 -1.206275 1.069999 2 1 0 -0.340210 -2.123910 1.275592 3 1 0 1.249774 -1.280725 1.096049 4 6 0 0.178446 -1.206275 -1.069999 5 1 0 1.249774 -1.280725 -1.096049 6 1 0 -0.340210 -2.123910 -1.275592 7 6 0 -0.414104 0.000017 -1.389707 8 1 0 -1.475605 0.000003 -1.568113 9 6 0 -0.414104 0.000017 1.389707 10 1 0 -1.475605 0.000003 1.568113 11 6 0 0.178446 1.206249 -1.070375 12 1 0 1.249752 1.280854 -1.096281 13 1 0 -0.340439 2.123829 -1.275598 14 6 0 0.178446 1.206249 1.070375 15 1 0 1.249752 1.280854 1.096281 16 1 0 -0.340439 2.123829 1.275598 --------------------------------------------------------------------- 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 228.8305454992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)twist.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 -0.000169954 0.000033567 0.000078755 2 1 0.000055556 0.000007266 -0.000030379 3 1 0.000020091 0.000002034 -0.000012220 4 6 0.000061524 0.000105814 -0.000145711 5 1 -0.000011881 -0.000007945 0.000018784 6 1 -0.000030110 -0.000019471 0.000052692 7 6 -0.000031906 -0.000106853 0.000188813 8 1 0.000081405 0.000020456 -0.000057315 9 6 0.000211843 -0.000030777 -0.000047553 10 1 -0.000059308 -0.000023462 0.000079135 11 6 -0.000090139 0.000005655 -0.000087190 12 1 0.000015316 0.000010342 -0.000000671 13 1 -0.000026958 -0.000018219 0.000062355 14 6 -0.000086385 0.000006827 -0.000090830 15 1 -0.000003523 0.000004462 0.000017597 16 1 0.000064428 0.000010304 -0.000026262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211843 RMS 0.000070798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085077 RMS 0.000028628 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: R3 R14 R7 R4 R11 1 0.60961 -0.55179 -0.17950 -0.17950 0.17429 R9 D29 D22 D32 D25 1 0.17429 -0.11431 0.11431 -0.11053 0.11053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00417 -0.00415 -0.00013 -0.15789 2 R2 -0.00347 -0.00351 0.00000 0.00599 3 R3 0.57937 0.60961 0.00000 0.01425 4 R4 -0.06461 -0.17950 -0.00006 0.01606 5 R5 -0.00347 -0.00351 0.00000 0.02061 6 R6 -0.00417 -0.00415 -0.00006 0.02120 7 R7 -0.06461 -0.17950 -0.00004 0.03022 8 R8 0.00000 0.02015 0.00000 0.04131 9 R9 0.06458 0.17429 0.00000 0.05312 10 R10 0.00000 0.02015 -0.00004 0.05649 11 R11 0.06458 0.17429 0.00000 0.06294 12 R12 0.00347 0.00046 0.00000 0.06464 13 R13 0.00417 -0.00069 -0.00001 0.06575 14 R14 -0.57956 -0.55179 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 0.01826 0.00795 0.00000 0.07875 18 A2 -0.04611 0.00875 0.00000 0.08172 19 A3 0.04599 0.04174 0.00000 0.08286 20 A4 -0.00901 -0.03223 0.00000 0.08702 21 A5 0.02044 0.00946 -0.00002 0.09590 22 A6 -0.10813 -0.09222 -0.00002 0.09989 23 A7 -0.00901 -0.03223 0.00013 0.12607 24 A8 -0.04611 0.00875 0.00000 0.14984 25 A9 -0.10813 -0.09222 0.00000 0.14992 26 A10 0.01826 0.00795 0.00000 0.15913 27 A11 0.02044 0.00946 0.00000 0.19259 28 A12 0.04599 0.04174 0.00015 0.23677 29 A13 0.00991 0.02206 0.00000 0.36025 30 A14 -0.00001 -0.03729 0.00000 0.36030 31 A15 -0.00992 0.01228 0.00000 0.36030 32 A16 0.00991 0.02206 0.00000 0.36055 33 A17 -0.00001 -0.03729 0.00000 0.36058 34 A18 -0.00992 0.01228 0.00000 0.36058 35 A19 -0.02039 -0.00375 0.00000 0.36100 36 A20 -0.04593 -0.06397 0.00001 0.36236 37 A21 0.10827 0.10421 0.00000 0.36369 38 A22 -0.01822 -0.00544 -0.00006 0.37005 39 A23 0.00886 0.09340 0.00000 0.39343 40 A24 0.04609 -0.04992 0.00003 0.39799 41 A25 0.10827 0.10421 0.00000 0.41578 42 A26 -0.02039 -0.00375 0.00002 0.50817 43 A27 -0.04593 -0.06397 0.000001000.00000 44 A28 0.00886 0.09340 0.000001000.00000 45 A29 0.04609 -0.04992 0.000001000.00000 46 A30 -0.01822 -0.00544 0.000001000.00000 47 D1 -0.01115 -0.00187 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.01186 0.01292 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.01115 0.00187 0.000001000.00000 52 D6 -0.00071 0.01479 0.000001000.00000 53 D7 0.00071 -0.01479 0.000001000.00000 54 D8 0.01186 -0.01292 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.16421 0.06980 0.000001000.00000 57 D11 0.16630 0.07555 0.000001000.00000 58 D12 -0.01579 -0.05447 0.000001000.00000 59 D13 -0.01371 -0.04872 0.000001000.00000 60 D14 0.05269 0.03575 0.000001000.00000 61 D15 0.05478 0.04150 0.000001000.00000 62 D16 -0.05269 -0.03575 0.000001000.00000 63 D17 -0.05478 -0.04150 0.000001000.00000 64 D18 0.01579 0.05447 0.000001000.00000 65 D19 0.01371 0.04872 0.000001000.00000 66 D20 -0.16421 -0.06980 0.000001000.00000 67 D21 -0.16630 -0.07555 0.000001000.00000 68 D22 0.01395 0.11431 0.000001000.00000 69 D23 -0.16609 -0.03833 0.000001000.00000 70 D24 -0.05448 -0.05768 0.000001000.00000 71 D25 0.01588 0.11053 0.000001000.00000 72 D26 -0.16415 -0.04210 0.000001000.00000 73 D27 -0.05255 -0.06145 0.000001000.00000 74 D28 0.05448 0.05768 0.000001000.00000 75 D29 -0.01395 -0.11431 0.000001000.00000 76 D30 0.16609 0.03833 0.000001000.00000 77 D31 0.05255 0.06145 0.000001000.00000 78 D32 -0.01588 -0.11053 0.000001000.00000 79 D33 0.16415 0.04210 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00071 0.04035 0.000001000.00000 82 D36 -0.01188 0.05003 0.000001000.00000 83 D37 0.00071 -0.04035 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01117 0.00967 0.000001000.00000 86 D40 0.01188 -0.05003 0.000001000.00000 87 D41 0.01117 -0.00967 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=9.985376505D-08 Lambda=-7.57337710D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037425 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R2 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R3 4.04401 -0.00003 0.00000 0.00040 0.00040 4.04441 R4 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R5 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R6 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R7 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R8 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R9 2.61034 -0.00003 0.00000 0.00017 0.00017 2.61051 R10 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R11 2.61034 -0.00003 0.00000 0.00017 0.00017 2.61051 R12 2.02997 0.00001 0.00000 0.00006 0.00006 2.03002 R13 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 R14 4.04543 0.00008 0.00000 -0.00085 -0.00085 4.04458 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 2.00180 0.00000 0.00000 -0.00001 -0.00001 2.00179 A2 1.76343 0.00004 0.00000 0.00006 0.00006 1.76348 A3 2.08824 -0.00001 0.00000 -0.00007 -0.00007 2.08817 A4 1.59505 0.00001 0.00000 -0.00001 -0.00001 1.59504 A5 2.07450 -0.00001 0.00000 0.00009 0.00009 2.07459 A6 1.80434 0.00000 0.00000 -0.00006 -0.00006 1.80428 A7 1.59505 0.00001 0.00000 -0.00001 -0.00001 1.59504 A8 1.76343 0.00004 0.00000 0.00006 0.00006 1.76348 A9 1.80434 0.00000 0.00000 -0.00006 -0.00006 1.80428 A10 2.00180 0.00000 0.00000 -0.00001 -0.00001 2.00179 A11 2.07450 -0.00001 0.00000 0.00009 0.00009 2.07459 A12 2.08824 -0.00001 0.00000 -0.00007 -0.00007 2.08817 A13 2.05030 -0.00005 0.00000 -0.00031 -0.00031 2.04999 A14 2.12352 0.00009 0.00000 0.00020 0.00020 2.12372 A15 2.05033 -0.00005 0.00000 -0.00030 -0.00030 2.05003 A16 2.05030 -0.00005 0.00000 -0.00031 -0.00031 2.04999 A17 2.12352 0.00009 0.00000 0.00020 0.00020 2.12372 A18 2.05033 -0.00005 0.00000 -0.00030 -0.00030 2.05003 A19 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A20 2.08825 0.00000 0.00000 0.00003 0.00003 2.08828 A21 1.80408 -0.00002 0.00000 0.00017 0.00017 1.80425 A22 2.00194 0.00000 0.00000 -0.00023 -0.00023 2.00172 A23 1.59491 -0.00001 0.00000 0.00008 0.00008 1.59499 A24 1.76308 0.00005 0.00000 0.00078 0.00078 1.76385 A25 1.80408 -0.00002 0.00000 0.00017 0.00017 1.80425 A26 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A27 2.08825 0.00000 0.00000 0.00003 0.00003 2.08828 A28 1.59491 -0.00001 0.00000 0.00008 0.00008 1.59499 A29 1.76308 0.00005 0.00000 0.00078 0.00078 1.76385 A30 2.00194 0.00000 0.00000 -0.00023 -0.00023 2.00172 D1 -2.01586 0.00000 0.00000 0.00000 0.00000 -2.01586 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.17055 0.00000 0.00000 -0.00007 -0.00007 2.17048 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.01586 0.00000 0.00000 0.00000 0.00000 2.01586 D6 -2.09677 0.00001 0.00000 -0.00008 -0.00008 -2.09685 D7 2.09677 -0.00001 0.00000 0.00008 0.00008 2.09685 D8 -2.17055 0.00000 0.00000 0.00007 0.00007 -2.17048 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.30183 -0.00006 0.00000 -0.00105 -0.00105 -0.30289 D11 -3.07181 -0.00002 0.00000 0.00028 0.00028 -3.07153 D12 -2.91296 0.00000 0.00000 -0.00108 -0.00108 -2.91404 D13 0.60025 0.00003 0.00000 0.00026 0.00026 0.60051 D14 1.63918 -0.00001 0.00000 -0.00106 -0.00106 1.63812 D15 -1.13079 0.00003 0.00000 0.00028 0.00028 -1.13052 D16 -1.63918 0.00001 0.00000 0.00106 0.00106 -1.63812 D17 1.13079 -0.00003 0.00000 -0.00028 -0.00028 1.13052 D18 2.91296 0.00000 0.00000 0.00108 0.00108 2.91404 D19 -0.60025 -0.00003 0.00000 -0.00026 -0.00026 -0.60051 D20 0.30183 0.00006 0.00000 0.00105 0.00105 0.30289 D21 3.07181 0.00002 0.00000 -0.00028 -0.00028 3.07153 D22 0.60015 0.00001 0.00000 0.00024 0.00024 0.60039 D23 -3.07107 -0.00002 0.00000 -0.00094 -0.00094 -3.07201 D24 -1.13067 0.00003 0.00000 0.00016 0.00016 -1.13050 D25 -2.91307 -0.00003 0.00000 -0.00110 -0.00110 -2.91417 D26 -0.30110 -0.00006 0.00000 -0.00227 -0.00227 -0.30338 D27 1.63930 0.00000 0.00000 -0.00117 -0.00117 1.63813 D28 1.13067 -0.00003 0.00000 -0.00016 -0.00016 1.13050 D29 -0.60015 -0.00001 0.00000 -0.00024 -0.00024 -0.60039 D30 3.07107 0.00002 0.00000 0.00094 0.00094 3.07201 D31 -1.63930 0.00000 0.00000 0.00117 0.00117 -1.63813 D32 2.91307 0.00003 0.00000 0.00110 0.00110 2.91417 D33 0.30110 0.00006 0.00000 0.00227 0.00227 0.30338 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09694 -0.00001 0.00000 -0.00031 -0.00031 2.09663 D36 -2.17032 -0.00001 0.00000 -0.00043 -0.00043 -2.17075 D37 -2.09694 0.00001 0.00000 0.00031 0.00031 -2.09663 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01593 0.00000 0.00000 -0.00012 -0.00012 2.01581 D40 2.17032 0.00001 0.00000 0.00043 0.00043 2.17075 D41 -2.01593 0.00000 0.00000 0.00012 0.00012 -2.01581 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001479 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-3.287478D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 2.14 1.5528 3.2261 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1408 3.2261 1.5528 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6949 107.715 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.0368 111.1992 98.0785 -DE/DX = 0.0 ! ! A3 A(2,1,9) 119.6471 112.7375 121.8675 -DE/DX = 0.0 ! ! A4 A(3,1,4) 91.3895 112.3225 108.8385 -DE/DX = 0.0 ! ! A5 A(3,1,9) 118.8602 112.8417 121.8227 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.381 100.0 64.1121 -DE/DX = 0.0 ! ! A7 A(1,4,5) 91.3895 112.3225 108.8385 -DE/DX = 0.0 ! ! A8 A(1,4,6) 101.0368 111.1992 98.0785 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.381 100.0 64.1121 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6949 107.715 116.3095 -DE/DX = 0.0 ! ! A11 A(5,4,7) 118.8602 112.8417 121.8227 -DE/DX = 0.0 ! ! A12 A(6,4,7) 119.6471 112.7375 121.8675 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.4736 115.5065 119.6797 -DE/DX = 0.0 ! ! A14 A(4,7,11) 121.6687 124.8058 124.8058 -DE/DX = 0.0001 ! ! A15 A(8,7,11) 117.4752 119.6797 115.5065 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.4736 115.5065 119.6797 -DE/DX = 0.0 ! ! A17 A(1,9,14) 121.6687 124.8058 124.8058 -DE/DX = 0.0001 ! ! A18 A(10,9,14) 117.4752 119.6797 115.5065 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.8737 121.8227 112.8417 -DE/DX = 0.0 ! ! A20 A(7,11,13) 119.6479 121.8675 112.7375 -DE/DX = 0.0 ! ! A21 A(7,11,14) 103.3663 64.1121 100.0 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.7028 116.3095 107.715 -DE/DX = 0.0 ! ! A23 A(12,11,14) 91.3819 108.8385 112.3225 -DE/DX = 0.0 ! ! A24 A(13,11,14) 101.0168 98.0785 111.1992 -DE/DX = 0.0001 ! ! A25 A(9,14,11) 103.3663 64.1121 100.0 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.8737 121.8227 112.8417 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.6479 121.8675 112.7375 -DE/DX = 0.0 ! ! A28 A(11,14,15) 91.3819 108.8385 112.3225 -DE/DX = 0.0 ! ! A29 A(11,14,16) 101.0168 98.0785 111.1992 -DE/DX = 0.0001 ! ! A30 A(15,14,16) 114.7028 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.5003 -120.801 -121.4279 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 124.3634 119.2978 121.5904 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.5003 120.801 121.4279 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -120.1363 -119.9012 -116.9816 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 120.1363 119.9012 116.9816 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -124.3634 -119.2978 -121.5904 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -17.2938 -53.876 -0.1899 -DE/DX = -0.0001 ! ! D11 D(2,1,9,14) -176.0017 127.1653 -179.1081 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -166.9003 -176.1874 -179.9897 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) 34.3918 4.854 1.0921 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 93.9181 64.2899 83.0466 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -64.7897 -114.6688 -95.8716 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -93.9181 -64.2899 -83.0466 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 64.7897 114.6688 95.8716 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 166.9003 176.1874 179.9897 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -34.3918 -4.854 -1.0921 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 17.2938 53.876 0.1899 -DE/DX = 0.0001 ! ! D21 D(6,4,7,11) 176.0017 -127.1653 179.1081 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 34.3858 1.0921 4.854 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -175.9594 -179.1081 127.1653 -DE/DX = 0.0 ! ! D24 D(4,7,11,14) -64.7824 -95.8716 -114.6688 -DE/DX = 0.0 ! ! D25 D(8,7,11,12) -166.9066 -179.9897 -176.1874 -DE/DX = 0.0 ! ! D26 D(8,7,11,13) -17.2518 -0.1899 -53.876 -DE/DX = -0.0001 ! ! D27 D(8,7,11,14) 93.9252 83.0466 64.2899 -DE/DX = 0.0 ! ! D28 D(1,9,14,11) 64.7824 95.8716 114.6688 -DE/DX = 0.0 ! ! D29 D(1,9,14,15) -34.3858 -1.0921 -4.854 -DE/DX = 0.0 ! ! D30 D(1,9,14,16) 175.9594 179.1081 -127.1653 -DE/DX = 0.0 ! ! D31 D(10,9,14,11) -93.9252 -83.0466 -64.2899 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) 166.9066 179.9897 176.1874 -DE/DX = 0.0 ! ! D33 D(10,9,14,16) 17.2518 0.1899 53.876 -DE/DX = 0.0001 ! ! D34 D(7,11,14,9) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D35 D(7,11,14,15) 120.1458 116.9816 119.9012 -DE/DX = 0.0 ! ! D36 D(7,11,14,16) -124.35 -121.5904 -119.2978 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) -120.1458 -116.9816 -119.9012 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.5043 121.4279 120.801 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) 124.35 121.5904 119.2978 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.5043 -121.4279 -120.801 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659655 0.101223 -0.873494 2 1 0 0.353519 1.085428 -1.175068 3 1 0 1.429526 0.080448 -0.124606 4 6 0 -0.839472 -0.366670 0.580221 5 1 0 -0.106098 -0.398836 1.364500 6 1 0 -1.433655 0.527632 0.557968 7 6 0 -1.373748 -1.553767 0.117814 8 1 0 -2.250129 -1.494872 -0.504359 9 6 0 0.573307 -0.946071 -1.770260 10 1 0 -0.053117 -0.809163 -2.634817 11 6 0 -0.621471 -2.710370 0.051242 12 1 0 0.125474 -2.887300 0.802709 13 1 0 -1.049522 -3.598763 -0.374013 14 6 0 0.878184 -2.242313 -1.402983 15 1 0 1.661423 -2.407915 -0.686712 16 1 0 0.737661 -3.040965 -2.107057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073930 0.000000 3 H 1.074228 1.808659 0.000000 4 C 2.139998 2.571548 2.417654 0.000000 5 H 2.417654 2.977195 2.192097 1.074228 0.000000 6 H 2.571548 2.551185 2.977195 1.073930 1.808659 7 C 2.802929 3.408863 3.253886 1.381474 2.120148 8 H 3.339255 3.726497 4.020660 2.106919 3.048081 9 C 1.381474 2.128274 2.120148 2.802929 3.253886 10 H 2.106919 2.426045 3.048081 3.339255 4.020660 11 C 3.225132 4.106401 3.467878 2.412524 2.708033 12 H 3.467892 4.443667 3.371646 2.708172 2.561579 13 H 4.106174 4.954983 4.443476 3.376553 3.761916 14 C 2.412524 3.376548 2.708033 3.225132 3.467878 15 H 2.708172 3.761987 2.561579 3.467892 3.371646 16 H 3.376553 4.247739 3.761916 4.106174 4.443476 6 7 8 9 10 6 H 0.000000 7 C 2.128274 0.000000 8 H 2.426045 1.076388 0.000000 9 C 3.408863 2.779414 3.142527 0.000000 10 H 3.726497 3.142527 3.136225 1.076388 0.000000 11 C 3.376548 1.381334 2.106812 2.803233 3.339541 12 H 3.761987 2.120155 3.048077 3.254089 4.020838 13 H 4.247739 2.128151 2.425862 3.408791 3.726383 14 C 4.106401 2.803233 3.339541 1.381334 2.106812 15 H 4.443667 3.254089 4.020838 2.120155 3.048077 16 H 4.954983 3.408791 3.726383 2.128151 2.425862 11 12 13 14 15 11 C 0.000000 12 H 1.074213 0.000000 13 H 1.073924 1.808721 0.000000 14 C 2.140750 2.418193 2.571922 0.000000 15 H 2.418193 2.192561 2.977436 1.074213 0.000000 16 H 2.571922 2.977436 2.551196 1.073924 1.808721 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 -1.206275 1.069999 2 1 0 -0.340210 -2.123910 1.275592 3 1 0 1.249774 -1.280725 1.096049 4 6 0 0.178446 -1.206275 -1.069999 5 1 0 1.249774 -1.280725 -1.096049 6 1 0 -0.340210 -2.123910 -1.275592 7 6 0 -0.414104 0.000017 -1.389707 8 1 0 -1.475605 0.000003 -1.568113 9 6 0 -0.414104 0.000017 1.389707 10 1 0 -1.475605 0.000003 1.568113 11 6 0 0.178446 1.206249 -1.070375 12 1 0 1.249752 1.280854 -1.096281 13 1 0 -0.340439 2.123829 -1.275598 14 6 0 0.178446 1.206249 1.070375 15 1 0 1.249752 1.280854 1.096281 16 1 0 -0.340439 2.123829 1.275598 --------------------------------------------------------------------- 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 5.342132 0.392445 0.395222 0.081406 -0.016291 -0.009518 2 H 0.392445 0.468344 -0.023467 -0.009518 0.000227 -0.000080 3 H 0.395222 -0.023467 0.477354 -0.016291 -0.001576 0.000227 4 C 0.081406 -0.009518 -0.016291 5.342132 0.395222 0.392445 5 H -0.016291 0.000227 -0.001576 0.395222 0.477354 -0.023467 6 H -0.009518 -0.000080 0.000227 0.392445 -0.023467 0.468344 7 C -0.032993 0.000419 -0.000075 0.439038 -0.054301 -0.044220 8 H 0.000471 -0.000007 -0.000006 -0.043394 0.002369 -0.002362 9 C 0.439038 -0.044220 -0.054301 -0.032993 -0.000075 0.000419 10 H -0.043394 -0.002362 0.002369 0.000471 -0.000006 -0.000007 11 C -0.020032 0.000121 0.000332 -0.105890 0.000920 0.003247 12 H 0.000331 -0.000004 -0.000069 0.000917 0.001742 -0.000029 13 H 0.000121 -0.000001 -0.000004 0.003247 -0.000029 -0.000059 14 C -0.105890 0.003247 0.000920 -0.020032 0.000332 0.000121 15 H 0.000917 -0.000029 0.001742 0.000331 -0.000069 -0.000004 16 H 0.003247 -0.000059 -0.000029 0.000121 -0.000004 -0.000001 7 8 9 10 11 12 1 C -0.032993 0.000471 0.439038 -0.043394 -0.020032 0.000331 2 H 0.000419 -0.000007 -0.044220 -0.002362 0.000121 -0.000004 3 H -0.000075 -0.000006 -0.054301 0.002369 0.000332 -0.000069 4 C 0.439038 -0.043394 -0.032993 0.000471 -0.105890 0.000917 5 H -0.054301 0.002369 -0.000075 -0.000006 0.000920 0.001742 6 H -0.044220 -0.002362 0.000419 -0.000007 0.003247 -0.000029 7 C 5.282053 0.407760 -0.086027 -0.000298 0.439432 -0.054296 8 H 0.407760 0.469525 -0.000298 0.000041 -0.043395 0.002368 9 C -0.086027 -0.000298 5.282053 0.407760 -0.032947 -0.000079 10 H -0.000298 0.000041 0.407760 0.469525 0.000471 -0.000006 11 C 0.439432 -0.043395 -0.032947 0.000471 5.342005 0.395243 12 H -0.054296 0.002368 -0.000079 -0.000006 0.395243 0.477298 13 H -0.044242 -0.002363 0.000419 -0.000007 0.392458 -0.023468 14 C -0.032947 0.000471 0.439432 -0.043395 0.080921 -0.016244 15 H -0.000079 -0.000006 -0.054296 0.002368 -0.016244 -0.001572 16 H 0.000419 -0.000007 -0.044242 -0.002363 -0.009485 0.000225 13 14 15 16 1 C 0.000121 -0.105890 0.000917 0.003247 2 H -0.000001 0.003247 -0.000029 -0.000059 3 H -0.000004 0.000920 0.001742 -0.000029 4 C 0.003247 -0.020032 0.000331 0.000121 5 H -0.000029 0.000332 -0.000069 -0.000004 6 H -0.000059 0.000121 -0.000004 -0.000001 7 C -0.044242 -0.032947 -0.000079 0.000419 8 H -0.002363 0.000471 -0.000006 -0.000007 9 C 0.000419 0.439432 -0.054296 -0.044242 10 H -0.000007 -0.043395 0.002368 -0.002363 11 C 0.392458 0.080921 -0.016244 -0.009485 12 H -0.023468 -0.016244 -0.001572 0.000225 13 H 0.468326 -0.009485 0.000225 -0.000080 14 C -0.009485 5.342005 0.395243 0.392458 15 H 0.000225 0.395243 0.477298 -0.023468 16 H -0.000080 0.392458 -0.023468 0.468326 Mulliken charges: 1 1 C -0.427211 2 H 0.214945 3 H 0.217652 4 C -0.427211 5 H 0.217652 6 H 0.214945 7 C -0.219642 8 H 0.208832 9 C -0.219642 10 H 0.208832 11 C -0.427159 12 H 0.217642 13 H 0.214942 14 C -0.427159 15 H 0.217642 16 H 0.214942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005385 4 C 0.005385 7 C -0.010810 9 C -0.010810 11 C 0.005425 14 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= 2.288305454992D+02 E-N=-9.960072183414D+02 KE= 2.312136699017D+02 Symmetry A' KE= 1.154366004389D+02 Symmetry A" KE= 1.157770694627D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|LH2213|22-Jan-2016| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,0.6596553952,0.10122285,-0.873493506|H,0.3 535192959,1.0854278146,-1.1750680964|H,1.4295263026,0.0804479207,-0.12 46060265|C,-0.8394720854,-0.3666700418,0.5802211202|H,-0.106097706,-0. 3988359078,1.3644995436|H,-1.4336553471,0.5276324818,0.5579679209|C,-1 .3737482323,-1.5537671141,0.1178139251|H,-2.2501288401,-1.4948721118,- 0.5043592636|C,0.573307418,-0.9460712973,-1.7702598469|H,-0.053117347, -0.8091625412,-2.6348170018|C,-0.6214705103,-2.7103702189,0.0512424321 |H,0.1254739466,-2.8873000716,0.8027093974|H,-1.0495219393,-3.59876309 35,-0.3740129358|C,0.87818364,-2.2423129481,-1.4029829095|H,1.66142315 29,-2.4079147457,-0.6867115193|H,0.7376605655,-3.040965307,-2.10705657 66||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.602802|RMSD=9.198e-009 |RMSF=7.080e-005|Dipole=0.0439668,-0.0057591,0.0434867|Quadrupole=-1.1 184316,2.0354182,-0.9169865,-1.016757,3.0660789,1.0256725|PG=CS [X(C6H 10)]||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 13:34:37 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)twist.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6596553952,0.10122285,-0.873493506 H,0,0.3535192959,1.0854278146,-1.1750680964 H,0,1.4295263026,0.0804479207,-0.1246060265 C,0,-0.8394720854,-0.3666700418,0.5802211202 H,0,-0.106097706,-0.3988359078,1.3644995436 H,0,-1.4336553471,0.5276324818,0.5579679209 C,0,-1.3737482323,-1.5537671141,0.1178139251 H,0,-2.2501288401,-1.4948721118,-0.5043592636 C,0,0.573307418,-0.9460712973,-1.7702598469 H,0,-0.053117347,-0.8091625412,-2.6348170018 C,0,-0.6214705103,-2.7103702189,0.0512424321 H,0,0.1254739466,-2.8873000716,0.8027093974 H,0,-1.0495219393,-3.5987630935,-0.3740129358 C,0,0.87818364,-2.2423129481,-1.4029829095 H,0,1.6614231529,-2.4079147457,-0.6867115193 H,0,0.7376605655,-3.040965307,-2.1070565766 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.14 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0764 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.3813 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0764 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3813 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6949 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 101.0368 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 119.6471 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 91.3895 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 118.8602 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.381 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 91.3895 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 101.0368 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 103.381 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.6949 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 118.8602 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 119.6471 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 117.4736 calculate D2E/DX2 analytically ! ! A14 A(4,7,11) 121.6687 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 117.4752 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 117.4736 calculate D2E/DX2 analytically ! ! A17 A(1,9,14) 121.6687 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.4752 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 118.8737 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 119.6479 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 103.3663 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.7028 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 91.3819 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 101.0168 calculate D2E/DX2 analytically ! ! A25 A(9,14,11) 103.3663 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 118.8737 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 119.6479 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 91.3819 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 101.0168 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.7028 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -115.5003 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 124.3634 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.5003 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -120.1363 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) 120.1363 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) -124.3634 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -17.2938 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,14) -176.0017 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) -166.9003 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,14) 34.3918 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) 93.9181 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,14) -64.7897 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) -93.9181 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,11) 64.7897 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) 166.9003 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,11) -34.3918 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) 17.2938 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,11) 176.0017 calculate D2E/DX2 analytically ! ! D22 D(4,7,11,12) 34.3858 calculate D2E/DX2 analytically ! ! D23 D(4,7,11,13) -175.9594 calculate D2E/DX2 analytically ! ! D24 D(4,7,11,14) -64.7824 calculate D2E/DX2 analytically ! ! D25 D(8,7,11,12) -166.9066 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,13) -17.2518 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,14) 93.9252 calculate D2E/DX2 analytically ! ! D28 D(1,9,14,11) 64.7824 calculate D2E/DX2 analytically ! ! D29 D(1,9,14,15) -34.3858 calculate D2E/DX2 analytically ! ! D30 D(1,9,14,16) 175.9594 calculate D2E/DX2 analytically ! ! D31 D(10,9,14,11) -93.9252 calculate D2E/DX2 analytically ! ! D32 D(10,9,14,15) 166.9066 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,16) 17.2518 calculate D2E/DX2 analytically ! ! D34 D(7,11,14,9) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,15) 120.1458 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,16) -124.35 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,9) -120.1458 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 115.5043 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,9) 124.35 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -115.5043 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659655 0.101223 -0.873494 2 1 0 0.353519 1.085428 -1.175068 3 1 0 1.429526 0.080448 -0.124606 4 6 0 -0.839472 -0.366670 0.580221 5 1 0 -0.106098 -0.398836 1.364500 6 1 0 -1.433655 0.527632 0.557968 7 6 0 -1.373748 -1.553767 0.117814 8 1 0 -2.250129 -1.494872 -0.504359 9 6 0 0.573307 -0.946071 -1.770260 10 1 0 -0.053117 -0.809163 -2.634817 11 6 0 -0.621471 -2.710370 0.051242 12 1 0 0.125474 -2.887300 0.802709 13 1 0 -1.049522 -3.598763 -0.374013 14 6 0 0.878184 -2.242313 -1.402983 15 1 0 1.661423 -2.407915 -0.686712 16 1 0 0.737661 -3.040965 -2.107057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073930 0.000000 3 H 1.074228 1.808659 0.000000 4 C 2.139998 2.571548 2.417654 0.000000 5 H 2.417654 2.977195 2.192097 1.074228 0.000000 6 H 2.571548 2.551185 2.977195 1.073930 1.808659 7 C 2.802929 3.408863 3.253886 1.381474 2.120148 8 H 3.339255 3.726497 4.020660 2.106919 3.048081 9 C 1.381474 2.128274 2.120148 2.802929 3.253886 10 H 2.106919 2.426045 3.048081 3.339255 4.020660 11 C 3.225132 4.106401 3.467878 2.412524 2.708033 12 H 3.467892 4.443667 3.371646 2.708172 2.561579 13 H 4.106174 4.954983 4.443476 3.376553 3.761916 14 C 2.412524 3.376548 2.708033 3.225132 3.467878 15 H 2.708172 3.761987 2.561579 3.467892 3.371646 16 H 3.376553 4.247739 3.761916 4.106174 4.443476 6 7 8 9 10 6 H 0.000000 7 C 2.128274 0.000000 8 H 2.426045 1.076388 0.000000 9 C 3.408863 2.779414 3.142527 0.000000 10 H 3.726497 3.142527 3.136225 1.076388 0.000000 11 C 3.376548 1.381334 2.106812 2.803233 3.339541 12 H 3.761987 2.120155 3.048077 3.254089 4.020838 13 H 4.247739 2.128151 2.425862 3.408791 3.726383 14 C 4.106401 2.803233 3.339541 1.381334 2.106812 15 H 4.443667 3.254089 4.020838 2.120155 3.048077 16 H 4.954983 3.408791 3.726383 2.128151 2.425862 11 12 13 14 15 11 C 0.000000 12 H 1.074213 0.000000 13 H 1.073924 1.808721 0.000000 14 C 2.140750 2.418193 2.571922 0.000000 15 H 2.418193 2.192561 2.977436 1.074213 0.000000 16 H 2.571922 2.977436 2.551196 1.073924 1.808721 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 -1.206275 1.069999 2 1 0 -0.340210 -2.123910 1.275592 3 1 0 1.249774 -1.280725 1.096049 4 6 0 0.178446 -1.206275 -1.069999 5 1 0 1.249774 -1.280725 -1.096049 6 1 0 -0.340210 -2.123910 -1.275592 7 6 0 -0.414104 0.000017 -1.389707 8 1 0 -1.475605 0.000003 -1.568113 9 6 0 -0.414104 0.000017 1.389707 10 1 0 -1.475605 0.000003 1.568113 11 6 0 0.178446 1.206249 -1.070375 12 1 0 1.249752 1.280854 -1.096281 13 1 0 -0.340439 2.123829 -1.275598 14 6 0 0.178446 1.206249 1.070375 15 1 0 1.249752 1.280854 1.096281 16 1 0 -0.340439 2.123829 1.275598 --------------------------------------------------------------------- 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 228.8305454992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(e)twist.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= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.64D+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= 6.92D-02 1.03D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.86D-03 2.02D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 8.70D-05 1.60D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 8.14D-07 1.68D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.64D-09 1.50D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.37D-11 1.29D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.22D-13 1.37D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.55D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 5.342132 0.392445 0.395222 0.081406 -0.016291 -0.009518 2 H 0.392445 0.468344 -0.023467 -0.009518 0.000227 -0.000080 3 H 0.395222 -0.023467 0.477354 -0.016291 -0.001576 0.000227 4 C 0.081406 -0.009518 -0.016291 5.342132 0.395222 0.392445 5 H -0.016291 0.000227 -0.001576 0.395222 0.477354 -0.023467 6 H -0.009518 -0.000080 0.000227 0.392445 -0.023467 0.468344 7 C -0.032993 0.000419 -0.000075 0.439038 -0.054301 -0.044220 8 H 0.000471 -0.000007 -0.000006 -0.043394 0.002369 -0.002362 9 C 0.439038 -0.044220 -0.054301 -0.032993 -0.000075 0.000419 10 H -0.043394 -0.002362 0.002369 0.000471 -0.000006 -0.000007 11 C -0.020032 0.000121 0.000332 -0.105890 0.000920 0.003247 12 H 0.000331 -0.000004 -0.000069 0.000917 0.001742 -0.000029 13 H 0.000121 -0.000001 -0.000004 0.003247 -0.000029 -0.000059 14 C -0.105890 0.003247 0.000920 -0.020032 0.000332 0.000121 15 H 0.000917 -0.000029 0.001742 0.000331 -0.000069 -0.000004 16 H 0.003247 -0.000059 -0.000029 0.000121 -0.000004 -0.000001 7 8 9 10 11 12 1 C -0.032993 0.000471 0.439038 -0.043394 -0.020032 0.000331 2 H 0.000419 -0.000007 -0.044220 -0.002362 0.000121 -0.000004 3 H -0.000075 -0.000006 -0.054301 0.002369 0.000332 -0.000069 4 C 0.439038 -0.043394 -0.032993 0.000471 -0.105890 0.000917 5 H -0.054301 0.002369 -0.000075 -0.000006 0.000920 0.001742 6 H -0.044220 -0.002362 0.000419 -0.000007 0.003247 -0.000029 7 C 5.282053 0.407760 -0.086027 -0.000298 0.439432 -0.054296 8 H 0.407760 0.469525 -0.000298 0.000041 -0.043395 0.002368 9 C -0.086027 -0.000298 5.282053 0.407760 -0.032947 -0.000079 10 H -0.000298 0.000041 0.407760 0.469525 0.000471 -0.000006 11 C 0.439432 -0.043395 -0.032947 0.000471 5.342005 0.395243 12 H -0.054296 0.002368 -0.000079 -0.000006 0.395243 0.477298 13 H -0.044242 -0.002363 0.000419 -0.000007 0.392458 -0.023468 14 C -0.032947 0.000471 0.439432 -0.043395 0.080921 -0.016244 15 H -0.000079 -0.000006 -0.054296 0.002368 -0.016244 -0.001572 16 H 0.000419 -0.000007 -0.044242 -0.002363 -0.009485 0.000225 13 14 15 16 1 C 0.000121 -0.105890 0.000917 0.003247 2 H -0.000001 0.003247 -0.000029 -0.000059 3 H -0.000004 0.000920 0.001742 -0.000029 4 C 0.003247 -0.020032 0.000331 0.000121 5 H -0.000029 0.000332 -0.000069 -0.000004 6 H -0.000059 0.000121 -0.000004 -0.000001 7 C -0.044242 -0.032947 -0.000079 0.000419 8 H -0.002363 0.000471 -0.000006 -0.000007 9 C 0.000419 0.439432 -0.054296 -0.044242 10 H -0.000007 -0.043395 0.002368 -0.002363 11 C 0.392458 0.080921 -0.016244 -0.009485 12 H -0.023468 -0.016244 -0.001572 0.000225 13 H 0.468326 -0.009485 0.000225 -0.000080 14 C -0.009485 5.342005 0.395243 0.392458 15 H 0.000225 0.395243 0.477298 -0.023468 16 H -0.000080 0.392458 -0.023468 0.468326 Mulliken charges: 1 1 C -0.427211 2 H 0.214945 3 H 0.217652 4 C -0.427211 5 H 0.217652 6 H 0.214945 7 C -0.219642 8 H 0.208832 9 C -0.219642 10 H 0.208832 11 C -0.427159 12 H 0.217642 13 H 0.214942 14 C -0.427159 15 H 0.217642 16 H 0.214942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005385 4 C 0.005385 7 C -0.010810 9 C -0.010810 11 C 0.005425 14 C 0.005425 APT charges: 1 1 C 0.064243 2 H 0.004842 3 H 0.003698 4 C 0.064243 5 H 0.003698 6 H 0.004842 7 C -0.168512 8 H 0.022929 9 C -0.168512 10 H 0.022929 11 C 0.064054 12 H 0.003786 13 H 0.004960 14 C 0.064054 15 H 0.003786 16 H 0.004960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072783 4 C 0.072783 7 C -0.145583 9 C -0.145583 11 C 0.072800 14 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= 2.288305454992D+02 E-N=-9.960072182946D+02 KE= 2.312136698827D+02 Symmetry A' KE= 1.154366004293D+02 Symmetry A" KE= 1.157770694534D+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 -4.6330 -0.0048 -0.0010 -0.0004 2.5526 Low frequencies --- 3.1104 155.1798 382.0291 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3263408 1.1496000 6.2290970 Diagonal vibrational hyperpolarizability: -0.5455265 -0.0934656 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 1 -0.03 -0.01 0.02 0.33 -0.04 0.05 -0.01 0.02 -0.28 3 1 -0.03 0.06 -0.27 0.17 0.22 -0.12 0.00 0.00 -0.08 4 6 -0.03 0.06 -0.40 -0.16 -0.04 -0.01 0.00 0.01 0.29 5 1 -0.03 0.06 0.27 -0.17 -0.22 -0.12 0.00 0.00 0.08 6 1 -0.03 -0.01 -0.02 -0.33 0.04 0.05 -0.01 0.02 0.28 7 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.03 0.00 0.36 9 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 10 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.03 0.00 -0.36 11 6 0.03 0.06 0.40 0.16 -0.04 0.01 0.00 -0.01 0.29 12 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 6 0.03 0.06 -0.40 -0.16 0.04 0.01 0.00 -0.01 -0.29 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 441.8817 459.3501 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 1 0.04 -0.16 0.23 -0.09 0.00 -0.04 0.14 -0.02 -0.03 3 1 0.04 -0.17 0.22 -0.09 -0.06 -0.24 0.06 0.20 0.18 4 6 -0.04 0.16 0.21 0.09 0.00 -0.08 0.05 0.05 -0.07 5 1 -0.04 0.17 0.22 0.09 0.06 -0.24 0.06 0.20 -0.18 6 1 -0.04 0.16 0.23 0.09 0.00 -0.04 0.14 -0.02 0.03 7 6 0.00 0.14 0.00 -0.01 0.00 0.15 -0.12 0.00 0.14 8 1 0.00 0.17 0.00 -0.07 0.00 0.54 -0.17 0.00 0.47 9 6 0.00 -0.14 0.00 0.01 0.00 0.15 -0.12 0.00 -0.14 10 1 0.00 -0.17 0.00 0.07 0.00 0.54 -0.17 0.00 -0.47 11 6 0.04 0.16 -0.21 0.09 0.00 -0.08 0.05 -0.05 -0.07 12 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 6 -0.04 -0.16 -0.21 -0.09 0.00 -0.08 0.05 -0.05 0.07 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 -- 459.8922 494.2566 858.5976 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 -0.04 0.00 2 1 0.28 -0.04 0.03 0.25 -0.03 0.01 0.12 -0.03 0.38 3 1 0.05 0.36 -0.09 0.04 0.32 -0.12 0.00 0.08 -0.21 4 6 -0.03 -0.09 -0.01 0.02 0.09 0.05 -0.01 -0.04 0.00 5 1 -0.05 -0.36 -0.09 0.04 0.32 0.12 0.00 0.08 0.21 6 1 -0.28 0.04 0.03 0.25 -0.03 -0.01 0.12 -0.03 -0.38 7 6 0.12 0.00 0.03 -0.08 0.00 -0.10 0.00 0.00 0.13 8 1 0.10 0.00 0.13 -0.04 0.00 -0.31 0.07 0.00 -0.23 9 6 -0.12 0.00 0.03 -0.08 0.00 0.10 0.00 0.00 -0.13 10 1 -0.10 0.00 0.13 -0.04 0.00 0.31 0.07 0.00 0.23 11 6 -0.03 0.09 -0.01 0.02 -0.09 0.05 -0.01 0.03 0.00 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 0.13 0.03 -0.38 14 6 0.03 -0.09 -0.01 0.02 -0.09 -0.05 -0.01 0.03 0.00 15 1 0.05 -0.36 -0.09 0.04 -0.32 -0.12 -0.01 -0.08 -0.22 16 1 0.28 0.04 0.03 0.25 0.03 0.01 0.13 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.1407 872.2337 886.2451 Red. masses -- 1.2609 1.4577 1.0875 Frc consts -- 0.5561 0.6534 0.5033 IR Inten -- 15.5458 71.5000 7.5940 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 1 -0.05 0.06 0.28 -0.04 -0.01 -0.38 0.20 -0.07 0.37 3 1 0.03 -0.12 0.38 0.02 -0.02 0.12 -0.01 0.18 -0.18 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 1 0.03 -0.12 -0.38 -0.02 0.02 0.12 -0.01 0.18 0.18 6 1 -0.05 0.06 -0.28 0.04 0.01 -0.38 0.20 -0.07 -0.37 7 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 8 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 9 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 10 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 11 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 12 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.01 0.18 -0.18 13 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 14 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 15 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.01 0.18 0.18 16 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.1757 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 1 -0.19 0.11 -0.27 -0.14 0.15 0.25 -0.23 0.20 -0.18 3 1 0.04 -0.20 0.27 0.01 -0.26 -0.24 -0.01 -0.07 -0.09 4 6 -0.07 -0.03 0.00 -0.02 -0.01 -0.01 0.01 0.11 -0.04 5 1 -0.04 0.20 0.27 -0.01 0.26 -0.24 -0.01 -0.07 0.09 6 1 0.19 -0.11 -0.27 0.14 -0.15 0.25 -0.23 0.20 0.18 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.11 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.11 0.00 -0.41 9 6 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.00 -0.11 10 1 0.00 -0.14 0.00 0.00 -0.19 0.00 0.11 0.00 0.41 11 6 0.07 -0.03 0.00 0.02 -0.01 0.01 0.01 -0.11 -0.04 12 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 -0.15 -0.15 -0.25 -0.23 -0.20 0.18 14 6 -0.07 0.03 0.00 -0.02 0.01 0.01 0.01 -0.11 0.04 15 1 -0.04 -0.20 -0.27 -0.01 -0.26 0.24 -0.01 0.07 -0.09 16 1 0.19 0.11 0.27 0.15 0.15 -0.25 -0.23 -0.20 -0.18 16 17 18 A' A" A' Frequencies -- 1119.1840 1131.2274 1160.5491 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) -- 0.5712 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 1 0.15 -0.17 -0.19 -0.27 0.32 0.05 0.10 -0.20 -0.36 3 1 -0.01 0.25 0.25 -0.01 -0.08 0.17 0.01 0.03 -0.24 4 6 -0.03 -0.02 -0.01 -0.01 -0.14 -0.01 0.00 -0.06 -0.03 5 1 -0.01 0.25 -0.25 0.01 0.08 0.17 0.01 0.03 0.24 6 1 0.15 -0.17 0.19 0.27 -0.32 0.05 0.10 -0.20 0.36 7 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.02 0.00 0.03 8 1 0.00 0.26 0.00 -0.07 0.00 0.18 0.00 0.00 -0.13 9 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.02 0.00 -0.03 10 1 0.00 0.26 0.00 0.07 0.00 0.18 0.00 0.00 0.13 11 6 0.03 -0.02 0.01 -0.01 0.14 -0.01 0.00 0.06 -0.03 12 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 6 0.03 -0.02 -0.01 0.01 -0.14 -0.01 0.00 0.06 0.03 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 1 -0.02 -0.07 -0.35 -0.02 0.06 0.03 0.04 0.05 0.33 3 1 0.03 -0.02 0.09 -0.03 0.02 -0.38 0.00 0.02 0.36 4 6 -0.03 0.02 0.03 -0.02 0.04 -0.02 0.00 0.01 -0.07 5 1 -0.03 0.02 0.09 -0.03 0.02 0.38 0.00 -0.02 0.36 6 1 0.02 0.07 -0.35 -0.02 0.06 -0.03 -0.04 -0.05 0.33 7 6 0.04 0.00 -0.06 0.05 0.00 -0.03 0.00 0.01 0.00 8 1 -0.05 0.00 0.46 -0.03 0.00 0.44 0.00 0.02 0.00 9 6 -0.04 0.00 -0.06 0.05 0.00 0.03 0.00 -0.01 0.00 10 1 0.05 0.00 0.46 -0.03 0.00 -0.44 0.00 -0.02 0.00 11 6 -0.03 -0.02 0.03 -0.02 -0.04 -0.02 0.00 0.01 0.07 12 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 6 0.03 0.02 0.03 -0.02 -0.04 0.02 0.00 -0.01 0.07 15 1 0.03 0.02 0.09 -0.03 -0.02 -0.38 0.00 0.02 -0.37 16 1 -0.02 0.07 -0.35 -0.02 -0.06 0.03 -0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.2164 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 1 -0.10 0.05 -0.14 0.06 -0.08 -0.11 -0.04 0.07 0.15 3 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 6 1 0.10 -0.05 -0.14 0.06 -0.08 0.11 0.04 -0.07 0.15 7 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 8 1 0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.00 0.04 9 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 10 1 -0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 0.00 0.04 11 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 12 1 0.01 -0.06 -0.44 -0.05 -0.19 -0.23 -0.07 -0.41 -0.06 13 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 14 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 15 1 -0.01 0.06 -0.44 -0.05 -0.19 0.23 0.07 0.41 -0.06 16 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.6685 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 1 0.06 -0.08 -0.10 -0.06 0.05 -0.01 0.24 -0.19 -0.08 3 1 -0.06 0.39 0.20 -0.05 0.19 0.02 -0.03 -0.15 0.01 4 6 -0.08 0.01 -0.01 0.06 -0.04 0.02 -0.03 -0.01 -0.02 5 1 -0.06 0.39 -0.20 0.05 -0.19 0.02 -0.03 -0.15 -0.01 6 1 0.06 -0.08 0.10 0.06 -0.05 -0.01 0.24 -0.19 0.08 7 6 0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 8 1 0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 6 0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 10 1 0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 11 6 -0.08 -0.01 -0.01 -0.06 -0.04 -0.02 0.03 -0.01 0.02 12 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 6 -0.08 -0.01 0.01 0.06 0.04 -0.02 0.03 -0.01 -0.02 15 1 -0.06 -0.39 0.20 0.05 0.20 -0.03 0.03 -0.15 -0.01 16 1 0.06 0.08 -0.10 0.06 0.05 0.01 -0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.7105 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 22.7529 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 0.03 -0.09 0.01 2 1 0.30 -0.19 -0.03 0.33 -0.16 -0.03 -0.35 0.11 -0.06 3 1 -0.04 -0.26 0.05 -0.06 -0.32 0.04 0.07 0.41 -0.11 4 6 0.03 -0.01 0.00 0.04 -0.06 0.01 0.03 -0.09 -0.01 5 1 0.04 0.26 0.05 0.06 0.32 0.04 0.07 0.41 0.11 6 1 -0.30 0.19 -0.03 -0.33 0.16 -0.03 -0.35 0.11 0.06 7 6 0.00 -0.08 0.00 -0.03 0.00 -0.02 -0.01 0.10 0.00 8 1 0.00 0.29 0.00 -0.04 0.00 0.00 -0.01 -0.24 0.00 9 6 0.00 0.08 0.00 0.03 0.00 -0.02 -0.01 0.10 0.00 10 1 0.00 -0.29 0.00 0.04 0.00 0.00 -0.01 -0.24 0.00 11 6 -0.03 -0.01 0.00 0.04 0.06 0.01 -0.01 -0.06 0.02 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 0.18 0.04 -0.06 14 6 0.03 0.01 0.00 -0.04 -0.06 0.01 -0.01 -0.06 -0.02 15 1 0.04 -0.26 -0.05 -0.06 0.32 0.04 -0.03 0.25 0.07 16 1 -0.30 -0.19 0.03 0.33 0.16 -0.03 0.18 0.04 0.06 31 32 33 A' A" A" Frequencies -- 1687.1458 1747.6104 3301.9622 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 -- 11.1860 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 0.03 -0.04 -0.01 -0.03 0.12 0.02 0.01 -0.02 0.00 2 1 -0.27 0.14 0.03 0.20 0.00 0.01 0.13 0.22 -0.05 3 1 0.05 0.24 -0.04 -0.07 -0.30 0.01 -0.19 0.01 0.00 4 6 0.03 -0.04 0.01 0.03 -0.12 0.02 -0.01 0.02 0.00 5 1 0.05 0.24 0.04 0.07 0.30 0.01 0.19 -0.01 0.00 6 1 -0.27 0.14 -0.03 -0.20 0.00 0.01 -0.13 -0.22 -0.05 7 6 -0.02 -0.02 -0.02 0.00 0.22 0.00 -0.05 0.00 -0.01 8 1 -0.03 0.05 0.00 0.00 -0.38 0.00 0.54 0.00 0.09 9 6 -0.02 -0.02 0.02 0.00 -0.22 0.00 0.05 0.00 -0.01 10 1 -0.03 0.05 0.00 0.00 0.38 0.00 -0.54 0.00 0.09 11 6 0.04 0.07 0.00 -0.03 -0.12 -0.02 0.00 -0.02 0.00 12 1 0.07 -0.38 0.08 -0.08 0.30 -0.01 0.17 0.01 0.00 13 1 -0.38 -0.17 0.00 0.20 0.00 -0.01 -0.12 0.21 -0.04 14 6 0.04 0.07 0.00 0.03 0.12 -0.02 0.00 0.02 0.00 15 1 0.07 -0.38 -0.08 0.08 -0.30 -0.01 -0.17 -0.01 0.00 16 1 -0.38 -0.17 0.00 -0.20 0.00 -0.01 0.12 -0.21 -0.04 34 35 36 A" A' A" Frequencies -- 3303.0196 3307.1930 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 1 0.15 0.26 -0.05 -0.09 -0.15 0.03 -0.10 -0.17 0.03 3 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -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 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 6 1 -0.15 -0.26 -0.05 -0.09 -0.15 -0.03 0.10 0.17 0.03 7 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.04 0.00 -0.01 8 1 -0.02 0.00 0.00 0.64 0.00 0.11 0.40 0.00 0.07 9 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.04 0.00 -0.01 10 1 0.02 0.00 0.00 0.64 0.00 -0.11 -0.40 0.00 0.07 11 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.36 -0.02 0.00 13 1 0.16 -0.26 0.05 -0.09 0.15 -0.03 0.10 -0.18 0.03 14 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 15 1 0.39 0.02 0.00 0.06 0.00 0.00 0.36 0.02 0.00 16 1 -0.16 0.26 0.05 -0.09 0.15 0.03 -0.10 0.18 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 361.5575 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 1 0.17 0.29 -0.06 -0.15 -0.26 0.05 0.19 0.34 -0.07 3 1 -0.37 0.02 0.00 0.35 -0.02 0.00 0.31 -0.03 0.00 4 6 0.02 -0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 1 -0.37 0.02 0.00 0.35 -0.02 0.00 -0.31 0.03 0.00 6 1 0.17 0.29 0.06 -0.15 -0.26 -0.05 -0.19 -0.34 -0.07 7 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 11 6 -0.02 -0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 12 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 -0.16 0.26 -0.06 0.19 -0.33 0.07 14 6 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 15 1 0.36 0.02 0.00 0.36 0.02 0.00 -0.30 -0.02 0.00 16 1 -0.17 0.29 0.06 -0.16 0.26 0.06 -0.19 0.33 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 97.6438 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 1 -0.18 -0.32 0.07 0.17 0.32 -0.07 -0.17 -0.30 0.06 3 1 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 4 6 -0.04 -0.03 -0.01 -0.04 -0.02 -0.01 0.04 0.02 0.00 5 1 0.30 -0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 6 1 0.18 0.32 0.07 0.17 0.32 0.07 -0.17 -0.30 -0.06 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 0.02 11 6 -0.04 0.03 -0.01 0.04 -0.02 0.01 0.04 -0.02 0.00 12 1 0.31 0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 -0.33 0.07 -0.17 0.31 -0.07 -0.17 0.30 -0.06 14 6 0.04 -0.03 -0.01 0.04 -0.02 -0.01 0.04 -0.02 0.00 15 1 -0.31 -0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 16 1 -0.18 0.33 0.07 -0.17 0.31 0.07 -0.17 0.30 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 397.92913 480.22199 758.22966 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 1723.51 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 4862.99 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 -56.588915 -130.300792 Total V=0 0.185380D+14 13.268062 30.550842 Vib (Bot) 0.647019D-69 -69.189083 -159.313751 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 -0.792720 Vib (Bot) 4 0.390629D+00 -0.408235 -0.939996 Vib (Bot) 5 0.370479D+00 -0.431237 -0.992959 Vib (Bot) 6 0.369876D+00 -0.431943 -0.994586 Vib (Bot) 7 0.334217D+00 -0.475971 -1.095964 Vib (V=0) 0.465472D+01 0.667894 1.537882 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 -0.000169949 0.000033567 0.000078756 2 1 0.000055554 0.000007266 -0.000030379 3 1 0.000020088 0.000002034 -0.000012222 4 6 0.000061526 0.000105812 -0.000145707 5 1 -0.000011883 -0.000007944 0.000018781 6 1 -0.000030110 -0.000019471 0.000052690 7 6 -0.000031905 -0.000106852 0.000188816 8 1 0.000081403 0.000020456 -0.000057316 9 6 0.000211845 -0.000030775 -0.000047551 10 1 -0.000059309 -0.000023462 0.000079133 11 6 -0.000090136 0.000005655 -0.000087187 12 1 0.000015315 0.000010343 -0.000000674 13 1 -0.000026959 -0.000018220 0.000062355 14 6 -0.000086382 0.000006827 -0.000090828 15 1 -0.000003526 0.000004462 0.000017596 16 1 0.000064428 0.000010303 -0.000026263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211845 RMS 0.000070797 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085077 RMS 0.000028628 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: R3 R14 R7 R4 R9 1 -0.55524 0.55496 0.15002 0.15002 -0.14989 R11 D18 D12 D32 D25 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)= 0.00043819 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.75D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R2 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R3 4.04401 -0.00003 0.00000 -0.00003 -0.00003 4.04398 R4 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R5 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R6 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R7 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R8 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R9 2.61034 -0.00003 0.00000 0.00021 0.00021 2.61055 R10 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R11 2.61034 -0.00003 0.00000 0.00021 0.00021 2.61055 R12 2.02997 0.00001 0.00000 0.00007 0.00007 2.03003 R13 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R14 4.04543 0.00008 0.00000 -0.00145 -0.00145 4.04398 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 2.00180 0.00000 0.00000 -0.00015 -0.00015 2.00165 A2 1.76343 0.00004 0.00000 0.00063 0.00063 1.76406 A3 2.08824 -0.00001 0.00000 -0.00014 -0.00014 2.08810 A4 1.59505 0.00001 0.00000 0.00008 0.00008 1.59512 A5 2.07450 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A6 1.80434 0.00000 0.00000 0.00008 0.00008 1.80442 A7 1.59505 0.00001 0.00000 0.00008 0.00008 1.59512 A8 1.76343 0.00004 0.00000 0.00063 0.00063 1.76406 A9 1.80434 0.00000 0.00000 0.00008 0.00008 1.80442 A10 2.00180 0.00000 0.00000 -0.00015 -0.00015 2.00165 A11 2.07450 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A12 2.08824 -0.00001 0.00000 -0.00014 -0.00014 2.08810 A13 2.05030 -0.00005 0.00000 -0.00041 -0.00041 2.04989 A14 2.12352 0.00009 0.00000 0.00027 0.00027 2.12379 A15 2.05033 -0.00005 0.00000 -0.00043 -0.00044 2.04989 A16 2.05030 -0.00005 0.00000 -0.00041 -0.00041 2.04989 A17 2.12352 0.00009 0.00000 0.00027 0.00027 2.12379 A18 2.05033 -0.00005 0.00000 -0.00043 -0.00044 2.04989 A19 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A20 2.08825 0.00000 0.00000 -0.00015 -0.00015 2.08810 A21 1.80408 -0.00002 0.00000 0.00033 0.00033 1.80442 A22 2.00194 0.00000 0.00000 -0.00029 -0.00029 2.00165 A23 1.59491 -0.00001 0.00000 0.00021 0.00021 1.59513 A24 1.76308 0.00005 0.00000 0.00098 0.00098 1.76406 A25 1.80408 -0.00002 0.00000 0.00033 0.00033 1.80442 A26 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A27 2.08825 0.00000 0.00000 -0.00015 -0.00015 2.08810 A28 1.59491 -0.00001 0.00000 0.00021 0.00021 1.59513 A29 1.76308 0.00005 0.00000 0.00098 0.00098 1.76406 A30 2.00194 0.00000 0.00000 -0.00029 -0.00029 2.00165 D1 -2.01586 0.00000 0.00000 0.00006 0.00006 -2.01580 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.01586 0.00000 0.00000 -0.00006 -0.00006 2.01580 D6 -2.09677 0.00001 0.00000 0.00009 0.00009 -2.09669 D7 2.09677 -0.00001 0.00000 -0.00009 -0.00009 2.09669 D8 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.30183 -0.00006 0.00000 -0.00196 -0.00196 -0.30379 D11 -3.07181 -0.00002 0.00000 -0.00013 -0.00013 -3.07194 D12 -2.91296 0.00000 0.00000 -0.00108 -0.00108 -2.91404 D13 0.60025 0.00003 0.00000 0.00075 0.00075 0.60100 D14 1.63918 -0.00001 0.00000 -0.00118 -0.00118 1.63800 D15 -1.13079 0.00003 0.00000 0.00065 0.00065 -1.13015 D16 -1.63918 0.00001 0.00000 0.00118 0.00118 -1.63800 D17 1.13079 -0.00003 0.00000 -0.00065 -0.00065 1.13015 D18 2.91296 0.00000 0.00000 0.00108 0.00108 2.91404 D19 -0.60025 -0.00003 0.00000 -0.00075 -0.00075 -0.60100 D20 0.30183 0.00006 0.00000 0.00196 0.00196 0.30379 D21 3.07181 0.00002 0.00000 0.00013 0.00013 3.07194 D22 0.60015 0.00001 0.00000 0.00085 0.00085 0.60100 D23 -3.07107 -0.00002 0.00000 -0.00087 -0.00087 -3.07194 D24 -1.13067 0.00003 0.00000 0.00052 0.00052 -1.13015 D25 -2.91307 -0.00003 0.00000 -0.00097 -0.00097 -2.91403 D26 -0.30110 -0.00006 0.00000 -0.00269 -0.00269 -0.30379 D27 1.63930 0.00000 0.00000 -0.00130 -0.00130 1.63800 D28 1.13067 -0.00003 0.00000 -0.00052 -0.00052 1.13015 D29 -0.60015 -0.00001 0.00000 -0.00085 -0.00085 -0.60100 D30 3.07107 0.00002 0.00000 0.00087 0.00087 3.07194 D31 -1.63930 0.00000 0.00000 0.00130 0.00130 -1.63800 D32 2.91307 0.00003 0.00000 0.00097 0.00097 2.91403 D33 0.30110 0.00006 0.00000 0.00269 0.00269 0.30379 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09694 -0.00001 0.00000 -0.00025 -0.00025 2.09669 D36 -2.17032 -0.00001 0.00000 -0.00038 -0.00038 -2.17070 D37 -2.09694 0.00001 0.00000 0.00025 0.00025 -2.09669 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01593 0.00000 0.00000 -0.00013 -0.00013 2.01580 D40 2.17032 0.00001 0.00000 0.00038 0.00038 2.17070 D41 -2.01593 0.00000 0.00000 0.00013 0.00013 -2.01580 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-4.886442D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 2.14 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3815 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0739 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3815 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0764 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3813 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0764 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3813 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0739 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1408 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6949 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.0368 -DE/DX = 0.0 ! ! A3 A(2,1,9) 119.6471 -DE/DX = 0.0 ! ! A4 A(3,1,4) 91.3895 -DE/DX = 0.0 ! ! A5 A(3,1,9) 118.8602 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.381 -DE/DX = 0.0 ! ! A7 A(1,4,5) 91.3895 -DE/DX = 0.0 ! ! A8 A(1,4,6) 101.0368 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.381 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6949 -DE/DX = 0.0 ! ! A11 A(5,4,7) 118.8602 -DE/DX = 0.0 ! ! A12 A(6,4,7) 119.6471 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.4736 -DE/DX = 0.0 ! ! A14 A(4,7,11) 121.6687 -DE/DX = 0.0001 ! ! A15 A(8,7,11) 117.4752 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.4736 -DE/DX = 0.0 ! ! A17 A(1,9,14) 121.6687 -DE/DX = 0.0001 ! ! A18 A(10,9,14) 117.4752 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.8737 -DE/DX = 0.0 ! ! A20 A(7,11,13) 119.6479 -DE/DX = 0.0 ! ! A21 A(7,11,14) 103.3663 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.7028 -DE/DX = 0.0 ! ! A23 A(12,11,14) 91.3819 -DE/DX = 0.0 ! ! A24 A(13,11,14) 101.0168 -DE/DX = 0.0001 ! ! A25 A(9,14,11) 103.3663 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.8737 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.6479 -DE/DX = 0.0 ! ! A28 A(11,14,15) 91.3819 -DE/DX = 0.0 ! ! A29 A(11,14,16) 101.0168 -DE/DX = 0.0001 ! ! A30 A(15,14,16) 114.7028 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.5003 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 124.3634 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.5003 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -120.1363 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 120.1363 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -124.3634 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -17.2938 -DE/DX = -0.0001 ! ! D11 D(2,1,9,14) -176.0017 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -166.9003 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) 34.3918 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 93.9181 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -64.7897 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -93.9181 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 64.7897 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 166.9003 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -34.3918 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 17.2938 -DE/DX = 0.0001 ! ! D21 D(6,4,7,11) 176.0017 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 34.3858 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -175.9594 -DE/DX = 0.0 ! ! D24 D(4,7,11,14) -64.7824 -DE/DX = 0.0 ! ! D25 D(8,7,11,12) -166.9066 -DE/DX = 0.0 ! ! D26 D(8,7,11,13) -17.2518 -DE/DX = -0.0001 ! ! D27 D(8,7,11,14) 93.9252 -DE/DX = 0.0 ! ! D28 D(1,9,14,11) 64.7824 -DE/DX = 0.0 ! ! D29 D(1,9,14,15) -34.3858 -DE/DX = 0.0 ! ! D30 D(1,9,14,16) 175.9594 -DE/DX = 0.0 ! ! D31 D(10,9,14,11) -93.9252 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) 166.9066 -DE/DX = 0.0 ! ! D33 D(10,9,14,16) 17.2518 -DE/DX = 0.0001 ! ! D34 D(7,11,14,9) 0.0 -DE/DX = 0.0 ! ! D35 D(7,11,14,15) 120.1458 -DE/DX = 0.0 ! ! D36 D(7,11,14,16) -124.35 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) -120.1458 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 0.0 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.5043 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) 124.35 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.5043 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|LH2213|22-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.6596553952,0.10122285,-0.873493506|H,0.3535 192959,1.0854278146,-1.1750680964|H,1.4295263026,0.0804479207,-0.12460 60265|C,-0.8394720854,-0.3666700418,0.5802211202|H,-0.106097706,-0.398 8359078,1.3644995436|H,-1.4336553471,0.5276324818,0.5579679209|C,-1.37 37482323,-1.5537671141,0.1178139251|H,-2.2501288401,-1.4948721118,-0.5 043592636|C,0.573307418,-0.9460712973,-1.7702598469|H,-0.053117347,-0. 8091625412,-2.6348170018|C,-0.6214705103,-2.7103702189,0.0512424321|H, 0.1254739466,-2.8873000716,0.8027093974|H,-1.0495219393,-3.5987630935, -0.3740129358|C,0.87818364,-2.2423129481,-1.4029829095|H,1.6614231529, 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 13:34:46 2016.