Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3232. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51275 -0.32999 2.91784 C 0.30617 -0.35315 1.88777 C 0.13562 0.46777 0.63325 C -0.10644 -0.66581 -0.39993 C -0.01758 -1.8693 0.5059 C -1.01566 -2.68516 0.77126 H -0.35322 -0.94556 3.78257 H 1.1619 -1.00684 1.90146 H 0.94251 -2.03428 0.96501 H -1.98766 -2.55293 0.3324 H -0.90317 -3.52099 1.43524 H -1.37656 0.3089 2.94075 H 1.02201 1.04295 0.38446 H -0.69973 1.15735 0.69157 H -1.07024 -0.57779 -0.88989 H 0.65757 -0.66378 -1.17111 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.86571 0.39382 0.64323 C -0.77685 -0.80967 1.54906 C -1.77493 -1.62554 1.81442 C -1.27202 0.72964 3.961 C -0.45309 0.70648 2.93093 C -0.62365 1.5274 1.67641 H -0.1017 0.39585 -0.12795 H 0.18324 -0.97465 2.00818 H 0.40263 0.05279 2.94462 H -1.459 2.21697 1.73473 H 0.26274 2.10258 1.42762 H -1.82951 0.48183 0.15327 H -1.66244 -2.46137 2.4784 H -2.74693 -1.4933 1.37556 H -2.13583 1.36853 3.98392 H -1.11249 0.11407 4.82573 Iteration 1 RMS(Cart)= 0.07175467 RMS(Int)= 0.62640699 Iteration 2 RMS(Cart)= 0.04809132 RMS(Int)= 0.62385707 Iteration 3 RMS(Cart)= 0.04613710 RMS(Int)= 0.62421541 Iteration 4 RMS(Cart)= 0.04104337 RMS(Int)= 0.62743707 Iteration 5 RMS(Cart)= 0.03686049 RMS(Int)= 0.63275366 Iteration 6 RMS(Cart)= 0.03351479 RMS(Int)= 0.63900268 Iteration 7 RMS(Cart)= 0.03184569 RMS(Int)= 0.64368869 Iteration 8 RMS(Cart)= 0.00310686 RMS(Int)= 0.64571302 Iteration 9 RMS(Cart)= 0.00124707 RMS(Int)= 0.64646912 Iteration 10 RMS(Cart)= 0.00047084 RMS(Int)= 0.64674936 Iteration 11 RMS(Cart)= 0.00018081 RMS(Int)= 0.64685334 Iteration 12 RMS(Cart)= 0.00007124 RMS(Int)= 0.64689202 Iteration 13 RMS(Cart)= 0.00002906 RMS(Int)= 0.64690648 Iteration 14 RMS(Cart)= 0.00001235 RMS(Int)= 0.64691191 Iteration 15 RMS(Cart)= 0.00000547 RMS(Int)= 0.64691397 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.64691475 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691506 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691518 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691522 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691524 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691525 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691525 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691526 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691526 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691526 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691526 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691526 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6645 0.1821 0.1774 0.9738 2 6.0964 4.5484 -1.5811 -1.5480 0.9791 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0096 0.0096 5 2.8514 2.6736 -0.1821 -0.1778 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 4.4823 1.5811 1.5480 0.9791 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0096 -0.0096 10 2.8514 2.6736 -0.1821 -0.1778 0.9762 11 2.0499 2.0403 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6645 0.1821 0.1774 0.9738 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1190 1.4261 0.3132 0.3072 0.9808 18 2.1270 2.1096 -0.0797 -0.0173 0.2177 19 2.1262 2.0908 -0.0784 -0.0354 0.4523 20 1.7118 1.7273 0.1145 0.0155 0.1353 21 1.8996 1.9247 0.0304 0.0251 0.8270 22 2.0300 2.0091 -0.0750 -0.0209 0.2782 23 2.1783 2.1784 0.0000 0.0002 24 2.0888 2.0531 -0.0364 -0.0357 0.9810 25 2.0160 2.0516 0.0364 0.0356 0.9784 26 1.7453 1.4391 -0.3132 -0.3062 0.9778 27 1.9676 2.0947 0.0797 0.1271 1.5949 28 1.9695 2.0755 0.0784 0.1061 1.3533 29 1.9408 1.9081 -0.1145 -0.0327 0.2857 30 1.9604 1.9181 -0.0304 -0.0423 1.3901 31 1.8800 1.9460 0.0750 0.0660 0.8805 32 1.7453 1.4391 -0.3132 -0.3062 0.9778 33 1.9604 1.9181 -0.0304 -0.0423 1.3901 34 1.9408 1.9081 -0.1145 -0.0327 0.2857 35 1.9695 2.0755 0.0784 0.1061 1.3533 36 1.9676 2.0947 0.0797 0.1271 1.5949 37 1.8800 1.9460 0.0750 0.0660 0.8805 38 2.1783 2.1784 0.0000 0.0002 39 2.0160 2.0516 0.0364 0.0356 0.9784 40 2.0888 2.0531 -0.0364 -0.0357 0.9810 41 1.1190 1.4261 0.3132 0.3072 0.9808 42 1.8996 1.9247 0.0304 0.0251 0.8270 43 1.7118 1.7273 0.1145 0.0155 0.1353 44 2.1262 2.0908 -0.0784 -0.0354 0.4523 45 2.1270 2.1096 -0.0797 -0.0173 0.2177 46 2.0300 2.0091 -0.0750 -0.0209 0.2782 47 1.6733 1.8369 0.1640 0.1636 0.9972 48 -1.4494 -1.2929 0.1637 0.1566 0.9565 49 3.1260 -2.7790 -2.6728 -5.9050 2.2093 50 0.0033 0.3745 0.4685 0.3711 0.7922 51 -0.0191 -0.0599 -0.0328 -0.0408 1.2430 52 3.1414 3.0936 -0.0332 -0.0478 1.4414 53 0.0000 0.0000 0.0000 0.0000 54 -2.0417 -2.0731 -0.0255 -0.0314 1.2317 55 2.1221 2.0967 -0.0200 -0.0255 1.2726 56 -2.1221 -2.0967 0.0200 0.0255 1.2726 57 2.1193 2.1134 -0.0055 -0.0059 58 0.0000 0.0000 0.0000 0.0000 59 2.0417 2.0731 0.0255 0.0314 1.2317 60 0.0000 0.0000 0.0000 0.0000 61 -2.1193 -2.1134 0.0055 0.0059 62 -2.0013 -1.8434 0.1640 0.1580 0.9629 63 2.2195 2.5549 -2.6728 0.3354 -0.1255 64 0.0847 0.0522 -0.0328 -0.0325 0.9908 65 1.1221 1.2864 0.1637 0.1643 1.0036 66 -0.9403 -0.5986 0.4685 0.3417 0.7294 67 -3.0751 -3.1013 -0.0332 -0.0262 0.7897 68 0.0000 0.0000 0.0000 0.0000 69 2.0927 2.0610 -0.0255 -0.0316 1.2423 70 -2.0821 -2.0810 -0.0200 0.0012 -0.0590 71 2.0821 2.0810 0.0200 -0.0012 -0.0590 72 -2.1084 -2.1412 -0.0055 -0.0328 73 0.0000 0.0000 0.0000 0.0000 74 -2.0927 -2.0610 0.0255 0.0316 1.2423 75 0.0000 0.0000 0.0000 0.0000 76 2.1084 2.1412 0.0055 0.0328 77 2.0013 1.8434 -0.1640 -0.1580 0.9629 78 -1.1221 -1.2864 -0.1637 -0.1643 1.0036 79 -0.0847 -0.0522 0.0328 0.0325 0.9908 80 3.0751 3.1013 0.0332 0.0262 0.7897 81 -2.2195 -2.5549 2.6728 -0.3354 -0.1255 82 0.9403 0.5986 -0.4685 -0.3417 0.7294 83 -1.6733 -1.8369 -0.1640 -0.1636 0.9972 84 0.0191 0.0599 0.0328 0.0408 1.2430 85 -3.1260 2.7790 2.6728 5.9050 2.2093 86 1.4494 1.2929 -0.1637 -0.1566 0.9565 87 -3.1414 -3.0936 0.0332 0.0478 1.4414 88 -0.0033 -0.3745 -0.4685 -0.3711 0.7922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4069 3.2261 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3719 1.5528 3.2261 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7113 64.1121 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.873 121.867 112.7375 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.7917 121.8227 112.8419 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.9666 98.079 111.1989 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.2787 108.8382 112.3219 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.1145 116.3101 107.7156 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8157 124.8055 124.8055 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6328 119.6797 115.5067 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5482 115.5067 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4552 100.0 64.1121 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0176 112.7375 121.867 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9187 112.8419 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.3244 111.1989 98.079 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.9006 112.3219 108.8382 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.4992 107.7156 116.3101 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4552 100.0 64.1121 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.9006 112.3219 108.8382 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.3244 111.1989 98.079 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9187 112.8419 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0176 112.7375 121.867 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.4992 107.7156 116.3101 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8157 124.8055 124.8055 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5482 115.5067 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6328 119.6797 115.5067 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7113 64.1121 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.2787 108.8382 112.3219 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.9666 98.079 111.1989 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.7917 121.8227 112.8419 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.873 121.867 112.7375 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.1145 116.3101 107.7156 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.244 95.8714 114.6687 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.0767 -83.0471 -64.2903 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.2236 179.1089 -127.1658 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.4556 0.1904 53.8753 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.4297 -1.092 -4.8535 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.2496 179.9895 176.1876 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.7796 -116.9817 -119.9011 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.1312 121.5896 119.2977 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1312 -121.5896 -119.2977 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.0891 121.4287 120.8012 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.7796 116.9817 119.9011 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.0891 -121.4287 -120.8012 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6188 -114.6687 -95.8714 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.3828 127.1658 -179.1089 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 2.99 4.8535 1.092 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.7025 64.2903 83.0471 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.2959 -53.8753 -0.1904 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.6887 -176.1876 -179.9895 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0877 119.9011 116.9817 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.2301 -119.2977 -121.5896 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.2301 119.2977 121.5896 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.6822 -120.8012 -121.4287 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0877 -119.9011 -116.9817 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.6822 120.8012 121.4287 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6188 114.6687 95.8714 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.7025 -64.2903 -83.0471 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -2.99 -4.8535 -1.092 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.6887 176.1876 179.9895 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.3828 -127.1658 179.1089 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.2959 53.8753 0.1904 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.244 -95.8714 -114.6687 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 3.4297 1.092 4.8535 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.2236 -179.1089 127.1658 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.0767 83.0471 64.2903 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.2496 -179.9895 -176.1876 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.4556 -0.1904 -53.8753 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 -0.679352 -0.666402 2.710426 2 6 0 0.328967 -0.319367 1.787943 3 6 0 0.260165 0.770102 0.887914 4 6 0 -0.109594 -0.961502 -0.690324 5 6 0 0.017126 -1.779732 0.456921 6 6 0 -1.054567 -2.423555 1.108901 7 1 0 -0.454356 -1.272117 3.575139 8 1 0 1.212322 -0.934659 1.758573 9 1 0 1.003689 -1.911699 0.868068 10 1 0 -2.051707 -2.351547 0.701112 11 1 0 -0.882026 -3.274920 1.749723 12 1 0 -1.559820 -0.048012 2.800625 13 1 0 1.157063 1.309256 0.623089 14 1 0 -0.598369 1.423840 0.924135 15 1 0 -1.082714 -0.844375 -1.143187 16 1 0 0.675931 -0.943910 -1.430516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410005 0.000000 3 C 2.503554 1.414825 0.000000 4 C 3.460752 2.597399 2.371921 0.000000 5 C 2.608231 2.000383 2.597399 1.414825 0.000000 6 C 2.406918 2.608231 3.460752 2.503554 1.410005 7 H 1.079465 2.171497 3.449983 4.290632 3.194254 8 H 2.134576 1.076923 2.137957 2.783034 1.958811 9 H 2.788848 1.958811 2.783034 2.137957 1.076923 10 H 2.959800 3.313391 3.889003 2.764077 2.160248 11 H 2.787184 3.194254 4.290632 3.449983 2.171497 12 H 1.079706 2.160248 2.764077 3.889003 3.313391 13 H 3.410662 2.166804 1.079465 2.913042 3.296804 14 H 2.750728 2.155200 1.079706 2.921512 3.295451 15 H 3.878751 3.295451 2.921512 1.079706 2.155200 16 H 4.365913 3.296804 2.913042 1.079465 2.166804 6 7 8 9 10 6 C 0.000000 7 H 2.787184 0.000000 8 H 2.788848 2.488294 0.000000 9 H 2.134576 3.140573 1.338333 0.000000 10 H 1.079706 3.460742 3.712099 3.091405 0.000000 11 H 1.079465 2.743404 3.140573 2.488294 1.822184 12 H 2.959800 1.822184 3.091405 3.712099 3.155341 13 H 4.365913 4.239665 2.515458 3.233897 4.868652 14 H 3.878751 3.783748 3.088269 3.700751 4.051602 15 H 2.750728 4.779164 3.700751 3.088269 2.571372 16 H 3.410662 5.142165 3.233897 2.515458 3.737017 11 12 13 14 15 11 H 0.000000 12 H 3.460742 0.000000 13 H 5.142165 3.737017 0.000000 14 H 4.779164 2.571372 1.784740 0.000000 15 H 3.783748 4.051602 3.574138 3.106962 0.000000 16 H 4.239665 4.868652 3.086347 3.574138 1.784740 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732003 1.029544 1.203459 2 6 0 -0.382855 0.190565 1.000191 3 6 0 -0.382855 -1.212011 1.185961 4 6 0 -0.382855 -1.212011 -1.185961 5 6 0 -0.382855 0.190565 -1.000191 6 6 0 0.732003 1.029544 -1.203459 7 1 0 0.605165 2.088247 1.371702 8 1 0 -1.299311 0.649142 0.669167 9 1 0 -1.299311 0.649142 -0.669167 10 1 0 1.655368 0.613457 -1.577671 11 1 0 0.605165 2.088247 -1.371702 12 1 0 1.655368 0.613457 1.577671 13 1 0 -1.271794 -1.709435 1.543173 14 1 0 0.512811 -1.690004 1.553481 15 1 0 0.512811 -1.690004 -1.553481 16 1 0 -1.271794 -1.709435 -1.543173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3209977 3.9207337 2.3854098 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 228.6547623566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.97D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.439932545 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 -0.53878 -0.51154 -0.49114 Alpha occ. eigenvalues -- -0.45365 -0.27207 -0.24856 Alpha virt. eigenvalues -- 0.10726 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 1.16487 1.23108 Alpha virt. eigenvalues -- 1.23351 1.26071 1.26846 1.31678 1.32258 Alpha virt. eigenvalues -- 1.35999 1.36220 1.36976 1.37546 1.38237 Alpha virt. eigenvalues -- 1.45051 1.45673 1.60625 1.62650 1.73063 Alpha virt. eigenvalues -- 1.77814 1.83145 2.06964 2.13515 2.38649 Alpha virt. eigenvalues -- 3.02342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280785 0.497689 -0.074914 -0.004449 -0.064102 -0.008918 2 C 0.497689 5.855076 0.439604 -0.060058 -0.503555 -0.064102 3 C -0.074914 0.439604 5.259113 0.071794 -0.060058 -0.004449 4 C -0.004449 -0.060058 0.071794 5.259113 0.439604 -0.074914 5 C -0.064102 -0.503555 -0.060058 0.439604 5.855076 0.497689 6 C -0.008918 -0.064102 -0.004449 -0.074914 0.497689 5.280785 7 H 0.391553 -0.049179 0.002065 -0.000028 0.000878 -0.001280 8 H -0.044347 0.420243 -0.044155 0.001362 -0.039549 0.001750 9 H 0.001750 -0.039549 0.001362 -0.044155 0.420243 -0.044347 10 H -0.000453 0.001140 0.000110 0.000305 -0.051953 0.396117 11 H -0.001280 0.000878 -0.000028 0.002065 -0.049179 0.391553 12 H 0.396117 -0.051953 0.000305 0.000110 0.001140 -0.000453 13 H 0.002039 -0.048440 0.390934 -0.002170 0.000394 -0.000015 14 H 0.000059 -0.053788 0.394331 -0.001664 0.001310 0.000177 15 H 0.000177 0.001310 -0.001664 0.394331 -0.053788 0.000059 16 H -0.000015 0.000394 -0.002170 0.390934 -0.048440 0.002039 7 8 9 10 11 12 1 C 0.391553 -0.044347 0.001750 -0.000453 -0.001280 0.396117 2 C -0.049179 0.420243 -0.039549 0.001140 0.000878 -0.051953 3 C 0.002065 -0.044155 0.001362 0.000110 -0.000028 0.000305 4 C -0.000028 0.001362 -0.044155 0.000305 0.002065 0.000110 5 C 0.000878 -0.039549 0.420243 -0.051953 -0.049179 0.001140 6 C -0.001280 0.001750 -0.044347 0.396117 0.391553 -0.000453 7 H 0.464629 -0.000881 0.000127 0.000004 -0.000125 -0.023695 8 H -0.000881 0.481931 -0.020665 -0.000069 0.000127 0.001971 9 H 0.000127 -0.020665 0.481931 0.001971 -0.000881 -0.000069 10 H 0.000004 -0.000069 0.001971 0.465574 -0.023695 -0.000149 11 H -0.000125 0.000127 -0.000881 -0.023695 0.464629 0.000004 12 H -0.023695 0.001971 -0.000069 -0.000149 0.000004 0.465574 13 H -0.000052 -0.001777 0.000102 0.000001 0.000000 -0.000002 14 H 0.000024 0.002177 -0.000072 -0.000016 0.000001 0.001579 15 H 0.000001 -0.000072 0.002177 0.001579 0.000024 -0.000016 16 H 0.000000 0.000102 -0.001777 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002039 0.000059 0.000177 -0.000015 2 C -0.048440 -0.053788 0.001310 0.000394 3 C 0.390934 0.394331 -0.001664 -0.002170 4 C -0.002170 -0.001664 0.394331 0.390934 5 C 0.000394 0.001310 -0.053788 -0.048440 6 C -0.000015 0.000177 0.000059 0.002039 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001777 0.002177 -0.000072 0.000102 9 H 0.000102 -0.000072 0.002177 -0.001777 10 H 0.000001 -0.000016 0.001579 -0.000002 11 H 0.000000 0.000001 0.000024 -0.000052 12 H -0.000002 0.001579 -0.000016 0.000001 13 H 0.473284 -0.028541 0.000009 -0.000111 14 H -0.028541 0.476681 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476681 -0.028541 16 H -0.000111 0.000009 -0.028541 0.473284 Mulliken charges: 1 1 C -0.371692 2 C -0.345708 3 C -0.372179 4 C -0.372179 5 C -0.345708 6 C -0.371692 7 H 0.215958 8 H 0.241854 9 H 0.241854 10 H 0.209535 11 H 0.215958 12 H 0.209535 13 H 0.214346 14 H 0.207888 15 H 0.207888 16 H 0.214346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053800 2 C -0.103854 3 C 0.050054 4 C 0.050054 5 C -0.103854 6 C 0.053800 Electronic spatial extent (au): = 591.8577 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= -36.9712 ZZ= -43.0883 XY= -0.0626 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2670 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= -0.2773 XXY= -1.3226 XXZ= 0.0000 XZZ= 4.3710 YZZ= -4.6354 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.2626 YYYY= -283.9329 ZZZZ= -412.4666 XXXY= -48.8003 XXXZ= 0.0000 YYYX= -46.5031 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6867 XXZZ= -79.6107 YYZZ= -99.6371 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.9934 N-N= 2.286547623566D+02 E-N=-9.952579895512D+02 KE= 2.310944319556D+02 Symmetry A' KE= 1.150306444013D+02 Symmetry A" KE= 1.160637875544D+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 0.042779769 0.034296243 -0.022857279 2 6 -0.009584795 0.115932960 0.120846162 3 6 -0.004437345 -0.020058236 0.022976323 4 6 -0.004422679 -0.019989554 0.023038922 5 6 -0.060576820 -0.122865433 -0.096802110 6 6 0.037636067 0.010208011 -0.044812041 7 1 -0.001095951 -0.007532959 -0.011585268 8 1 0.001136354 0.041973977 0.034082453 9 1 -0.015543247 -0.036137491 -0.037110765 10 1 0.003944794 0.005656876 0.003455776 11 1 0.003075326 0.012001355 0.006218913 12 1 0.001748569 -0.004628165 -0.005918330 13 1 0.001231256 -0.015187687 -0.011268573 14 1 -0.002685436 -0.008554765 -0.002100875 15 1 -0.000171901 0.003216253 0.008627596 16 1 0.006966040 0.011668617 0.013209097 ------------------------------------------------------------------- Cartesian Forces: Max 0.122865433 RMS 0.038856148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105130854 RMS 0.031818733 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 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36369 0.36369 0.38791 0.41461 Eigenvalues --- 0.42611 0.437561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D15 D11 D12 1 0.22669 0.22560 0.22333 0.22333 0.22106 D26 D30 D27 D23 D28 1 0.22001 0.22001 0.21333 0.19994 0.19994 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06663 -0.06663 0.01840 0.05655 2 R2 -0.57842 0.57842 0.00000 0.01811 3 R3 0.00421 -0.00421 0.02524 0.01925 4 R4 0.00350 -0.00350 0.00000 0.01925 5 R5 -0.06663 0.06663 0.00000 0.03304 6 R6 0.00000 0.00000 -0.06481 0.03358 7 R7 0.57842 -0.57842 0.00000 0.03873 8 R8 -0.00421 0.00421 0.06597 0.04297 9 R9 -0.00350 0.00350 0.00974 0.05171 10 R10 -0.06663 0.06663 0.00000 0.05189 11 R11 -0.00350 0.00350 0.00000 0.05214 12 R12 -0.00421 0.00421 -0.00340 0.05317 13 R13 0.06663 -0.06663 0.00000 0.00753 14 R14 0.00000 0.00000 0.00404 0.06086 15 R15 0.00350 -0.00350 0.00000 0.07337 16 R16 0.00421 -0.00421 -0.00812 0.07616 17 A1 0.11297 -0.11297 0.00333 0.07683 18 A2 -0.01868 0.01868 0.00000 0.08000 19 A3 -0.02509 0.02509 -0.00125 0.08241 20 A4 0.03633 -0.03633 0.00312 0.08803 21 A5 0.00806 -0.00806 0.00000 0.08816 22 A6 -0.02088 0.02088 0.00000 0.10244 23 A7 0.00007 -0.00007 -0.07512 0.10367 24 A8 -0.01329 0.01329 0.00000 0.12375 25 A9 0.01323 -0.01323 0.00049 0.15991 26 A10 -0.11278 0.11278 0.00000 0.15999 27 A11 0.03853 -0.03853 0.00000 0.17496 28 A12 0.02994 -0.02994 0.05037 0.21965 29 A13 -0.03848 0.03848 0.00077 0.36028 30 A14 -0.00913 0.00913 0.00000 0.36030 31 A15 0.02870 -0.02870 -0.00384 0.36030 32 A16 -0.11278 0.11278 0.00000 0.36030 33 A17 -0.00913 0.00913 0.00068 0.36057 34 A18 -0.03848 0.03848 0.00000 0.36059 35 A19 0.02994 -0.02994 -0.00454 0.36059 36 A20 0.03853 -0.03853 0.00000 0.36059 37 A21 0.02870 -0.02870 -0.00277 0.36369 38 A22 0.00007 -0.00007 -0.01673 0.36369 39 A23 0.01323 -0.01323 0.00000 0.38791 40 A24 -0.01329 0.01329 0.00000 0.41461 41 A25 0.11297 -0.11297 -0.00950 0.42611 42 A26 0.00806 -0.00806 -0.06476 0.43756 43 A27 0.03633 -0.03633 0.000001000.00000 44 A28 -0.02509 0.02509 0.000001000.00000 45 A29 -0.01868 0.01868 0.000001000.00000 46 A30 -0.02088 0.02088 0.000001000.00000 47 D1 0.05675 -0.05675 0.000001000.00000 48 D2 0.05631 -0.05631 0.000001000.00000 49 D3 0.16711 -0.16711 0.000001000.00000 50 D4 0.16667 -0.16667 0.000001000.00000 51 D5 -0.01426 0.01426 0.000001000.00000 52 D6 -0.01470 0.01470 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01212 0.01212 0.000001000.00000 55 D9 -0.01070 0.01070 0.000001000.00000 56 D10 0.01070 -0.01070 0.000001000.00000 57 D11 -0.00141 0.00141 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01212 -0.01212 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00141 -0.00141 0.000001000.00000 62 D16 0.05698 -0.05698 0.000001000.00000 63 D17 0.16325 -0.16325 0.000001000.00000 64 D18 -0.01278 0.01278 0.000001000.00000 65 D19 0.05726 -0.05726 0.000001000.00000 66 D20 0.16352 -0.16352 0.000001000.00000 67 D21 -0.01251 0.01251 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00683 0.00683 0.000001000.00000 70 D24 -0.00220 0.00220 0.000001000.00000 71 D25 0.00220 -0.00220 0.000001000.00000 72 D26 -0.00463 0.00463 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00683 -0.00683 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00463 -0.00463 0.000001000.00000 77 D31 -0.05698 0.05698 0.000001000.00000 78 D32 -0.05726 0.05726 0.000001000.00000 79 D33 0.01278 -0.01278 0.000001000.00000 80 D34 0.01251 -0.01251 0.000001000.00000 81 D35 -0.16325 0.16325 0.000001000.00000 82 D36 -0.16352 0.16352 0.000001000.00000 83 D37 -0.05675 0.05675 0.000001000.00000 84 D38 0.01426 -0.01426 0.000001000.00000 85 D39 -0.16711 0.16711 0.000001000.00000 86 D40 -0.05631 0.05631 0.000001000.00000 87 D41 0.01470 -0.01470 0.000001000.00000 88 D42 -0.16667 0.16667 0.000001000.00000 RFO step: Lambda0=6.201513400D-02 Lambda=-1.07807471D-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)= 0.03353783 RMS(Int)= 0.00288711 Iteration 2 RMS(Cart)= 0.00407700 RMS(Int)= 0.00026935 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026934 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66452 -0.07807 0.00000 0.01560 0.01560 2.68013 R2 4.54842 0.10513 0.00000 -0.16478 -0.16485 4.38357 R3 2.03989 -0.00528 0.00000 0.00087 0.00087 2.04076 R4 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04105 R5 2.67363 -0.05025 0.00000 -0.02750 -0.02751 2.64612 R6 2.03509 -0.02398 0.00000 -0.00257 -0.00257 2.03252 R7 4.48228 0.08149 0.00000 0.22733 0.22740 4.70968 R8 2.03989 -0.00380 0.00000 -0.00185 -0.00185 2.03804 R9 2.04035 -0.00311 0.00000 -0.00153 -0.00153 2.03882 R10 2.67363 -0.05025 0.00000 -0.02750 -0.02751 2.64612 R11 2.04035 -0.00311 0.00000 -0.00153 -0.00153 2.03882 R12 2.03989 -0.00380 0.00000 -0.00185 -0.00185 2.03804 R13 2.66452 -0.07807 0.00000 0.01560 0.01560 2.68013 R14 2.03509 -0.02398 0.00000 -0.00257 -0.00257 2.03252 R15 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04105 R16 2.03989 -0.00528 0.00000 0.00087 0.00087 2.04076 A1 1.42613 0.03640 0.00000 0.04861 0.04852 1.47465 A2 2.10963 -0.00266 0.00000 -0.00718 -0.00830 2.10134 A3 2.09076 -0.00643 0.00000 -0.00996 -0.01034 2.08042 A4 1.72729 0.01322 0.00000 0.01540 0.01574 1.74303 A5 1.92473 -0.04803 0.00000 -0.00799 -0.00790 1.91682 A6 2.00913 0.00782 0.00000 -0.00599 -0.00636 2.00277 A7 2.17845 0.04640 0.00000 0.00589 0.00590 2.18434 A8 2.05308 -0.02363 0.00000 -0.00760 -0.00761 2.04547 A9 2.05160 -0.02302 0.00000 0.00163 0.00161 2.05321 A10 1.43911 0.04243 0.00000 -0.02782 -0.02785 1.41127 A11 2.09470 -0.00829 0.00000 0.01174 0.01119 2.10589 A12 2.07552 -0.00937 0.00000 0.00830 0.00770 2.08323 A13 1.90807 0.00815 0.00000 -0.01193 -0.01180 1.89628 A14 1.91813 -0.04770 0.00000 -0.01381 -0.01367 1.90446 A15 1.94603 0.01426 0.00000 0.01219 0.01175 1.95778 A16 1.43911 0.04243 0.00000 -0.02782 -0.02785 1.41127 A17 1.91813 -0.04770 0.00000 -0.01381 -0.01367 1.90446 A18 1.90807 0.00815 0.00000 -0.01193 -0.01180 1.89628 A19 2.07552 -0.00937 0.00000 0.00830 0.00770 2.08323 A20 2.09470 -0.00829 0.00000 0.01174 0.01119 2.10589 A21 1.94603 0.01426 0.00000 0.01219 0.01175 1.95778 A22 2.17845 0.04640 0.00000 0.00589 0.00590 2.18434 A23 2.05160 -0.02302 0.00000 0.00163 0.00161 2.05321 A24 2.05308 -0.02363 0.00000 -0.00760 -0.00761 2.04547 A25 1.42613 0.03640 0.00000 0.04861 0.04852 1.47465 A26 1.92473 -0.04803 0.00000 -0.00799 -0.00790 1.91682 A27 1.72729 0.01322 0.00000 0.01540 0.01574 1.74303 A28 2.09076 -0.00643 0.00000 -0.00996 -0.01034 2.08042 A29 2.10963 -0.00266 0.00000 -0.00718 -0.00830 2.10134 A30 2.00913 0.00782 0.00000 -0.00599 -0.00636 2.00277 D1 1.83685 -0.06555 0.00000 0.00023 0.00018 1.83704 D2 -1.29288 -0.03892 0.00000 0.00822 0.00818 -1.28470 D3 -2.77898 -0.02852 0.00000 0.04737 0.04716 -2.73182 D4 0.37447 -0.00189 0.00000 0.05537 0.05515 0.42963 D5 -0.05986 -0.03013 0.00000 -0.01715 -0.01703 -0.07689 D6 3.09359 -0.00350 0.00000 -0.00915 -0.00903 3.08455 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07310 -0.00381 0.00000 -0.00569 -0.00547 -2.07856 D9 2.09669 -0.00015 0.00000 -0.00371 -0.00321 2.09348 D10 -2.09669 0.00015 0.00000 0.00371 0.00321 -2.09348 D11 2.11340 -0.00366 0.00000 -0.00198 -0.00226 2.11115 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07310 0.00381 0.00000 0.00569 0.00547 2.07856 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11340 0.00366 0.00000 0.00198 0.00226 -2.11115 D16 -1.84340 0.06277 0.00000 0.03829 0.03823 -1.80517 D17 2.55486 0.02979 0.00000 0.06722 0.06739 2.62226 D18 0.05219 0.03063 0.00000 0.00791 0.00777 0.05996 D19 1.28635 0.03615 0.00000 0.03024 0.03014 1.31650 D20 -0.59858 0.00318 0.00000 0.05917 0.05931 -0.53927 D21 -3.10125 0.00402 0.00000 -0.00014 -0.00032 -3.10157 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06102 0.00238 0.00000 -0.00121 -0.00114 2.05988 D24 -2.08096 -0.00547 0.00000 -0.00281 -0.00285 -2.08381 D25 2.08096 0.00547 0.00000 0.00281 0.00285 2.08381 D26 -2.14121 0.00785 0.00000 0.00159 0.00171 -2.13949 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06102 -0.00238 0.00000 0.00121 0.00114 -2.05988 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14121 -0.00785 0.00000 -0.00159 -0.00171 2.13949 D31 1.84340 -0.06277 0.00000 -0.03829 -0.03823 1.80517 D32 -1.28635 -0.03615 0.00000 -0.03024 -0.03014 -1.31650 D33 -0.05219 -0.03063 0.00000 -0.00791 -0.00777 -0.05996 D34 3.10125 -0.00402 0.00000 0.00014 0.00032 3.10157 D35 -2.55486 -0.02979 0.00000 -0.06722 -0.06739 -2.62226 D36 0.59858 -0.00318 0.00000 -0.05917 -0.05931 0.53927 D37 -1.83685 0.06555 0.00000 -0.00023 -0.00018 -1.83704 D38 0.05986 0.03013 0.00000 0.01715 0.01703 0.07689 D39 2.77898 0.02852 0.00000 -0.04737 -0.04716 2.73182 D40 1.29288 0.03892 0.00000 -0.00822 -0.00818 1.28470 D41 -3.09359 0.00350 0.00000 0.00915 0.00903 -3.08455 D42 -0.37447 0.00189 0.00000 -0.05537 -0.05515 -0.42963 Item Value Threshold Converged? Maximum Force 0.105131 0.000450 NO RMS Force 0.031819 0.000300 NO Maximum Displacement 0.095654 0.001800 NO RMS Displacement 0.036409 0.001200 NO Predicted change in Energy=-1.206916D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693435 -0.697950 2.682788 2 6 0 0.336747 -0.295318 1.795051 3 6 0 0.273970 0.807333 0.934255 4 6 0 -0.114548 -1.012120 -0.724051 5 6 0 0.017580 -1.789994 0.432757 6 6 0 -1.055051 -2.391419 1.139307 7 1 0 -0.461979 -1.289718 3.555988 8 1 0 1.228117 -0.896759 1.771309 9 1 0 1.007447 -1.930166 0.829430 10 1 0 -2.056196 -2.316391 0.740998 11 1 0 -0.881300 -3.253419 1.766210 12 1 0 -1.580367 -0.088058 2.771969 13 1 0 1.169568 1.340683 0.657537 14 1 0 -0.591320 1.451180 0.961608 15 1 0 -1.090005 -0.884188 -1.166919 16 1 0 0.673529 -0.982294 -1.459697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418261 0.000000 3 C 2.501823 1.400268 0.000000 4 C 3.469923 2.657695 2.492255 0.000000 5 C 2.600143 2.047381 2.657695 1.400268 0.000000 6 C 2.319684 2.600143 3.469923 2.501823 1.418261 7 H 1.079926 2.174326 3.436965 4.303081 3.199192 8 H 2.136043 1.075563 2.124850 2.835997 2.013700 9 H 2.801123 2.013700 2.835997 2.124850 1.075563 10 H 2.871762 3.304836 3.901881 2.759979 2.161632 11 H 2.721365 3.199192 4.303081 3.436965 2.174326 12 H 1.080079 2.161632 2.759979 3.901881 3.304836 13 H 3.424682 2.159636 1.078485 3.015530 3.343462 14 H 2.755294 2.146204 1.078895 3.022682 3.340008 15 H 3.874557 3.340008 3.022682 1.078895 2.146204 16 H 4.371455 3.343462 3.015530 1.078485 2.159636 6 7 8 9 10 6 C 0.000000 7 H 2.721365 0.000000 8 H 2.801123 2.489161 0.000000 9 H 2.136043 3.162832 1.415542 0.000000 10 H 1.080079 3.394077 3.723386 3.089159 0.000000 11 H 1.079926 2.689843 3.162832 2.489161 1.819193 12 H 2.871762 1.819193 3.089159 3.723386 3.052331 13 H 4.371455 4.240516 2.500013 3.279372 4.877162 14 H 3.874557 3.776249 3.078763 3.742596 4.048348 15 H 2.755294 4.781707 3.742596 3.078763 2.573883 16 H 3.424682 5.151794 3.279372 2.500013 3.751569 11 12 13 14 15 11 H 0.000000 12 H 3.394077 0.000000 13 H 5.151794 3.751569 0.000000 14 H 4.781707 2.573883 1.790362 0.000000 15 H 3.776249 4.048348 3.658464 3.198947 0.000000 16 H 4.240516 4.877162 3.181974 3.658464 1.790362 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 0.740534 1.029441 1.159842 2 6 0 -0.387350 0.180437 1.023690 3 6 0 -0.387350 -1.202050 1.246127 4 6 0 -0.387350 -1.202050 -1.246127 5 6 0 -0.387350 0.180437 -1.023690 6 6 0 0.740534 1.029441 -1.159842 7 1 0 0.610447 2.085406 1.344921 8 1 0 -1.309522 0.635000 0.707771 9 1 0 -1.309522 0.635000 -0.707771 10 1 0 1.669205 0.617194 -1.526166 11 1 0 0.610447 2.085406 -1.344921 12 1 0 1.669205 0.617194 1.526166 13 1 0 -1.277668 -1.703584 1.590987 14 1 0 0.512532 -1.680981 1.599473 15 1 0 0.512532 -1.680981 -1.599473 16 1 0 -1.277668 -1.703584 -1.590987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3272358 3.8478030 2.3607573 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 227.9469357129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001102 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.461896788 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 0.013563230 0.000112882 -0.029476302 2 6 0.006007671 0.126073204 0.077737524 3 6 0.001245109 -0.016409302 0.058424890 4 6 -0.007200900 -0.055962413 0.022374956 5 6 -0.039107206 -0.085202192 -0.114825434 6 6 0.018993286 0.025542127 -0.006299298 7 1 0.001051205 -0.003391108 -0.009503483 8 1 0.001469839 0.033852514 0.028345831 9 1 -0.012187334 -0.030104759 -0.029946814 10 1 0.004532766 0.004396167 0.002697812 11 1 0.003743508 0.009217090 0.001988021 12 1 0.002752159 -0.003942508 -0.004902315 13 1 0.000949409 -0.016166397 -0.015107552 14 1 -0.003038300 -0.007734485 -0.003078483 15 1 -0.000491513 0.004192255 0.007791918 16 1 0.007717071 0.015526925 0.013778727 ------------------------------------------------------------------- Cartesian Forces: Max 0.126073204 RMS 0.034988992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089659018 RMS 0.027213331 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15694 0.00741 0.01817 0.01925 0.01996 Eigenvalues --- 0.03308 0.03659 0.03956 0.05036 0.05042 Eigenvalues --- 0.05211 0.05465 0.05559 0.05948 0.07365 Eigenvalues --- 0.07678 0.07767 0.07940 0.08147 0.08522 Eigenvalues --- 0.08683 0.10272 0.10900 0.12307 0.15977 Eigenvalues --- 0.15997 0.17544 0.21753 0.35959 0.36030 Eigenvalues --- 0.36030 0.36030 0.36037 0.36057 0.36059 Eigenvalues --- 0.36059 0.36076 0.36369 0.37019 0.38897 Eigenvalues --- 0.41448 0.436511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D4 1 0.57165 -0.56959 0.17238 -0.17238 -0.17223 D42 D35 D17 D36 D20 1 0.17223 0.17158 -0.17158 0.17146 -0.17146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06597 -0.06597 -0.02680 -0.15694 2 R2 -0.57165 0.57165 0.00000 0.00741 3 R3 0.00415 -0.00415 0.00000 0.01817 4 R4 0.00345 -0.00345 0.00000 0.01925 5 R5 -0.06567 0.06567 0.00907 0.01996 6 R6 0.00008 -0.00008 0.00000 0.03308 7 R7 0.56959 -0.56959 -0.02185 0.03659 8 R8 -0.00412 0.00412 0.00000 0.03956 9 R9 -0.00342 0.00342 0.02188 0.05036 10 R10 -0.06567 0.06567 0.00000 0.05042 11 R11 -0.00342 0.00342 0.05635 0.05211 12 R12 -0.00412 0.00412 0.00000 0.05465 13 R13 0.06597 -0.06597 0.02800 0.05559 14 R14 0.00008 -0.00008 -0.00216 0.05948 15 R15 0.00345 -0.00345 0.00000 0.07365 16 R16 0.00415 -0.00415 -0.00135 0.07678 17 A1 0.11095 -0.11095 0.00517 0.07767 18 A2 -0.02453 0.02453 0.00000 0.07940 19 A3 -0.02794 0.02794 -0.00462 0.08147 20 A4 0.04451 -0.04451 -0.00318 0.08522 21 A5 0.00866 -0.00866 0.00000 0.08683 22 A6 -0.02495 0.02495 0.00000 0.10272 23 A7 -0.00041 0.00041 -0.07456 0.10900 24 A8 -0.01285 0.01285 0.00000 0.12307 25 A9 0.01326 -0.01326 0.00113 0.15977 26 A10 -0.11154 0.11154 0.00000 0.15997 27 A11 0.03473 -0.03473 0.00000 0.17544 28 A12 0.02687 -0.02687 0.04063 0.21753 29 A13 -0.04508 0.04508 0.00170 0.35959 30 A14 -0.00753 0.00753 0.00000 0.36030 31 A15 0.02888 -0.02888 0.00000 0.36030 32 A16 -0.11154 0.11154 -0.00314 0.36030 33 A17 -0.00753 0.00753 -0.00098 0.36037 34 A18 -0.04508 0.04508 -0.00149 0.36057 35 A19 0.02687 -0.02687 0.00000 0.36059 36 A20 0.03473 -0.03473 0.00000 0.36059 37 A21 0.02888 -0.02888 -0.00598 0.36076 38 A22 -0.00041 0.00041 0.00000 0.36369 39 A23 0.01326 -0.01326 -0.02028 0.37019 40 A24 -0.01285 0.01285 0.00000 0.38897 41 A25 0.11095 -0.11095 0.00000 0.41448 42 A26 0.00866 -0.00866 -0.05811 0.43651 43 A27 0.04451 -0.04451 0.000001000.00000 44 A28 -0.02794 0.02794 0.000001000.00000 45 A29 -0.02453 0.02453 0.000001000.00000 46 A30 -0.02495 0.02495 0.000001000.00000 47 D1 0.05624 -0.05624 0.000001000.00000 48 D2 0.05609 -0.05609 0.000001000.00000 49 D3 0.17238 -0.17238 0.000001000.00000 50 D4 0.17223 -0.17223 0.000001000.00000 51 D5 -0.01303 0.01303 0.000001000.00000 52 D6 -0.01317 0.01317 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01080 0.01080 0.000001000.00000 55 D9 -0.00929 0.00929 0.000001000.00000 56 D10 0.00929 -0.00929 0.000001000.00000 57 D11 -0.00151 0.00151 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01080 -0.01080 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00151 -0.00151 0.000001000.00000 62 D16 0.05575 -0.05575 0.000001000.00000 63 D17 0.17158 -0.17158 0.000001000.00000 64 D18 -0.01295 0.01295 0.000001000.00000 65 D19 0.05563 -0.05563 0.000001000.00000 66 D20 0.17146 -0.17146 0.000001000.00000 67 D21 -0.01307 0.01307 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00583 0.00583 0.000001000.00000 70 D24 -0.00332 0.00332 0.000001000.00000 71 D25 0.00332 -0.00332 0.000001000.00000 72 D26 -0.00251 0.00251 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00583 -0.00583 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00251 -0.00251 0.000001000.00000 77 D31 -0.05575 0.05575 0.000001000.00000 78 D32 -0.05563 0.05563 0.000001000.00000 79 D33 0.01295 -0.01295 0.000001000.00000 80 D34 0.01307 -0.01307 0.000001000.00000 81 D35 -0.17158 0.17158 0.000001000.00000 82 D36 -0.17146 0.17146 0.000001000.00000 83 D37 -0.05624 0.05624 0.000001000.00000 84 D38 0.01303 -0.01303 0.000001000.00000 85 D39 -0.17238 0.17238 0.000001000.00000 86 D40 -0.05609 0.05609 0.000001000.00000 87 D41 0.01317 -0.01317 0.000001000.00000 88 D42 -0.17223 0.17223 0.000001000.00000 RFO step: Lambda0=4.449439881D-03 Lambda=-8.09094504D-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)= 0.06941508 RMS(Int)= 0.00300416 Iteration 2 RMS(Cart)= 0.00401151 RMS(Int)= 0.00043843 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043840 ClnCor: largest displacement from symmetrization is 8.68D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68013 -0.04420 0.00000 -0.03197 -0.03197 2.64815 R2 4.38357 0.06430 0.00000 0.21766 0.21766 4.60123 R3 2.04076 -0.00560 0.00000 -0.00409 -0.00409 2.03668 R4 2.04105 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R5 2.64612 -0.07068 0.00000 -0.03159 -0.03159 2.61454 R6 2.03252 -0.01834 0.00000 -0.01171 -0.01171 2.02080 R7 4.70968 0.08966 0.00000 0.09723 0.09722 4.80690 R8 2.03804 -0.00333 0.00000 -0.00165 -0.00165 2.03639 R9 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R10 2.64612 -0.07068 0.00000 -0.03159 -0.03159 2.61454 R11 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R12 2.03804 -0.00333 0.00000 -0.00165 -0.00165 2.03639 R13 2.68013 -0.04420 0.00000 -0.03197 -0.03197 2.64815 R14 2.03252 -0.01834 0.00000 -0.01171 -0.01171 2.02080 R15 2.04105 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R16 2.04076 -0.00560 0.00000 -0.00409 -0.00409 2.03668 A1 1.47465 0.03639 0.00000 0.04229 0.04158 1.51623 A2 2.10134 -0.00434 0.00000 -0.00256 -0.00293 2.09840 A3 2.08042 -0.00644 0.00000 -0.00531 -0.00449 2.07594 A4 1.74303 0.00998 0.00000 0.00754 0.00783 1.75086 A5 1.91682 -0.04089 0.00000 -0.05620 -0.05611 1.86071 A6 2.00277 0.00756 0.00000 0.01024 0.00993 2.01269 A7 2.18434 0.03573 0.00000 0.02624 0.02610 2.21045 A8 2.04547 -0.01698 0.00000 -0.01049 -0.01085 2.03462 A9 2.05321 -0.01913 0.00000 -0.01649 -0.01683 2.03638 A10 1.41127 0.02963 0.00000 0.06548 0.06481 1.47608 A11 2.10589 -0.00472 0.00000 -0.00998 -0.01094 2.09495 A12 2.08323 -0.00612 0.00000 -0.01092 -0.00972 2.07350 A13 1.89628 0.00716 0.00000 0.01047 0.01091 1.90718 A14 1.90446 -0.04110 0.00000 -0.05519 -0.05513 1.84933 A15 1.95778 0.01197 0.00000 0.00846 0.00807 1.96585 A16 1.41127 0.02963 0.00000 0.06548 0.06481 1.47608 A17 1.90446 -0.04110 0.00000 -0.05519 -0.05513 1.84933 A18 1.89628 0.00716 0.00000 0.01047 0.01091 1.90718 A19 2.08323 -0.00612 0.00000 -0.01092 -0.00972 2.07350 A20 2.10589 -0.00472 0.00000 -0.00998 -0.01094 2.09495 A21 1.95778 0.01197 0.00000 0.00846 0.00807 1.96585 A22 2.18434 0.03573 0.00000 0.02624 0.02610 2.21045 A23 2.05321 -0.01913 0.00000 -0.01649 -0.01683 2.03638 A24 2.04547 -0.01698 0.00000 -0.01049 -0.01085 2.03462 A25 1.47465 0.03639 0.00000 0.04229 0.04158 1.51623 A26 1.91682 -0.04089 0.00000 -0.05620 -0.05611 1.86071 A27 1.74303 0.00998 0.00000 0.00754 0.00783 1.75086 A28 2.08042 -0.00644 0.00000 -0.00531 -0.00449 2.07594 A29 2.10134 -0.00434 0.00000 -0.00256 -0.00293 2.09840 A30 2.00277 0.00756 0.00000 0.01024 0.00993 2.01269 D1 1.83704 -0.05434 0.00000 -0.10666 -0.10687 1.73017 D2 -1.28470 -0.03033 0.00000 -0.06103 -0.06099 -1.34569 D3 -2.73182 -0.02165 0.00000 -0.07341 -0.07373 -2.80555 D4 0.42963 0.00236 0.00000 -0.02778 -0.02785 0.40178 D5 -0.07689 -0.02704 0.00000 -0.06516 -0.06523 -0.14213 D6 3.08455 -0.00303 0.00000 -0.01953 -0.01936 3.06520 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07856 -0.00250 0.00000 -0.00444 -0.00371 -2.08227 D9 2.09348 0.00076 0.00000 0.00346 0.00388 2.09735 D10 -2.09348 -0.00076 0.00000 -0.00346 -0.00388 -2.09735 D11 2.11115 -0.00326 0.00000 -0.00790 -0.00759 2.10356 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07856 0.00250 0.00000 0.00444 0.00371 2.08227 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11115 0.00326 0.00000 0.00790 0.00759 -2.10356 D16 -1.80517 0.05680 0.00000 0.09478 0.09495 -1.71022 D17 2.62226 0.03160 0.00000 0.04531 0.04567 2.66792 D18 0.05996 0.02560 0.00000 0.06673 0.06669 0.12665 D19 1.31650 0.03272 0.00000 0.04903 0.04909 1.36558 D20 -0.53927 0.00752 0.00000 -0.00044 -0.00019 -0.53946 D21 -3.10157 0.00152 0.00000 0.02098 0.02084 -3.08073 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05988 0.00253 0.00000 0.00843 0.00724 2.06713 D24 -2.08381 -0.00384 0.00000 -0.00895 -0.00986 -2.09366 D25 2.08381 0.00384 0.00000 0.00895 0.00986 2.09366 D26 -2.13949 0.00638 0.00000 0.01738 0.01710 -2.12239 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05988 -0.00253 0.00000 -0.00843 -0.00724 -2.06713 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.13949 -0.00638 0.00000 -0.01738 -0.01710 2.12239 D31 1.80517 -0.05680 0.00000 -0.09478 -0.09495 1.71022 D32 -1.31650 -0.03272 0.00000 -0.04903 -0.04909 -1.36558 D33 -0.05996 -0.02560 0.00000 -0.06673 -0.06669 -0.12665 D34 3.10157 -0.00152 0.00000 -0.02098 -0.02084 3.08073 D35 -2.62226 -0.03160 0.00000 -0.04531 -0.04567 -2.66792 D36 0.53927 -0.00752 0.00000 0.00044 0.00019 0.53946 D37 -1.83704 0.05434 0.00000 0.10666 0.10687 -1.73017 D38 0.07689 0.02704 0.00000 0.06516 0.06523 0.14213 D39 2.73182 0.02165 0.00000 0.07341 0.07373 2.80555 D40 1.28470 0.03033 0.00000 0.06103 0.06099 1.34569 D41 -3.08455 0.00303 0.00000 0.01953 0.01936 -3.06520 D42 -0.42963 -0.00236 0.00000 0.02778 0.02785 -0.40178 Item Value Threshold Converged? Maximum Force 0.089659 0.000450 NO RMS Force 0.027213 0.000300 NO Maximum Displacement 0.282249 0.001800 NO RMS Displacement 0.071351 0.001200 NO Predicted change in Energy=-9.045266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676075 -0.654448 2.717544 2 6 0 0.352388 -0.211073 1.875259 3 6 0 0.280374 0.820900 0.956529 4 6 0 -0.116165 -1.036111 -0.736009 5 6 0 -0.003354 -1.877032 0.356853 6 6 0 -1.055647 -2.432005 1.097423 7 1 0 -0.446072 -1.237986 3.593989 8 1 0 1.267841 -0.762887 1.906656 9 1 0 0.986691 -2.079526 0.706631 10 1 0 -2.065602 -2.312250 0.739422 11 1 0 -0.885824 -3.297368 1.717004 12 1 0 -1.589932 -0.084659 2.769718 13 1 0 1.170263 1.364952 0.685692 14 1 0 -0.604988 1.436102 0.934557 15 1 0 -1.093964 -0.853803 -1.152533 16 1 0 0.662825 -1.011406 -1.480195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401343 0.000000 3 C 2.488498 1.383553 0.000000 4 C 3.519403 2.778299 2.543702 0.000000 5 C 2.742285 2.282000 2.778299 1.383553 0.000000 6 C 2.434867 2.742285 3.519403 2.488498 1.401343 7 H 1.077763 2.155486 3.423876 4.347238 3.329179 8 H 2.109054 1.069364 2.094329 2.995631 2.293283 9 H 2.973115 2.293283 2.995631 2.094329 1.069364 10 H 2.931222 3.398786 3.920124 2.757849 2.142112 11 H 2.833744 3.329179 4.347238 3.423876 2.155486 12 H 1.078200 2.142112 2.757849 3.920124 3.398786 13 H 3.408132 2.137252 1.077612 3.072659 3.463520 14 H 2.748545 2.124776 1.078342 3.023504 3.416513 15 H 3.897676 3.416513 3.023504 1.078342 2.124776 16 H 4.420530 3.463520 3.072659 1.077612 2.137252 6 7 8 9 10 6 C 0.000000 7 H 2.833744 0.000000 8 H 2.973115 2.451593 0.000000 9 H 2.109054 3.331342 1.803508 0.000000 10 H 1.078200 3.453329 3.856787 3.061329 0.000000 11 H 1.077763 2.820906 3.331342 2.451593 1.821538 12 H 2.931222 1.821538 3.061329 3.856787 3.051316 13 H 4.420530 4.224455 2.455194 3.449430 4.898523 14 H 3.897676 3.774729 3.047625 3.865881 4.027607 15 H 2.748545 4.805917 3.865881 3.047625 2.578884 16 H 3.408132 5.198878 3.449430 2.455194 3.750095 11 12 13 14 15 11 H 0.000000 12 H 3.453329 0.000000 13 H 5.198878 3.750095 0.000000 14 H 4.805917 2.578884 1.794021 0.000000 15 H 3.774729 4.027607 3.664515 3.136672 0.000000 16 H 4.224455 4.898523 3.255094 3.664515 1.794021 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 0.729962 1.027481 1.217433 2 6 0 -0.383431 0.179970 1.141000 3 6 0 -0.383431 -1.197382 1.271851 4 6 0 -0.383431 -1.197382 -1.271851 5 6 0 -0.383431 0.179970 -1.141000 6 6 0 0.729962 1.027481 -1.217433 7 1 0 0.598741 2.079668 1.410453 8 1 0 -1.318920 0.639492 0.901754 9 1 0 -1.318920 0.639492 -0.901754 10 1 0 1.678072 0.616872 -1.525658 11 1 0 0.598741 2.079668 -1.410453 12 1 0 1.678072 0.616872 1.525658 13 1 0 -1.264738 -1.705347 1.627547 14 1 0 0.528249 -1.691099 1.568336 15 1 0 0.528249 -1.691099 -1.568336 16 1 0 -1.264738 -1.705347 -1.627547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3569635 3.5254768 2.2441679 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 224.6974383812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.43D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001735 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.525276544 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 0.012268325 0.003154928 -0.026319117 2 6 -0.003428666 0.060701853 0.046842859 3 6 -0.005552488 -0.007936270 0.030927619 4 6 -0.009892269 -0.028259699 0.012404214 5 6 -0.026796299 -0.048730029 -0.052896756 6 6 0.016413938 0.022569057 -0.008624478 7 1 -0.000268885 -0.004941051 -0.008505490 8 1 0.005120522 0.009221254 0.010914945 9 1 0.000508419 -0.012377472 -0.008770804 10 1 0.002247623 0.003405944 0.003754191 11 1 0.002633329 0.008650173 0.003881974 12 1 0.000584321 -0.004383389 -0.003345249 13 1 0.001059860 -0.014237858 -0.013672789 14 1 -0.002161015 -0.005885354 -0.004310055 15 1 0.000177740 0.005067163 0.005672409 16 1 0.007085545 0.013980749 0.012046525 ------------------------------------------------------------------- Cartesian Forces: Max 0.060701853 RMS 0.018930630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031969821 RMS 0.012379497 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 0.36057 0.36059 Eigenvalues --- 0.36059 0.36369 0.36371 0.39220 0.39622 Eigenvalues --- 0.41612 0.497711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D4 1 0.57562 -0.57274 0.17045 -0.17045 -0.16973 D42 D35 D17 D36 D20 1 0.16973 0.16795 -0.16795 0.16782 -0.16782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06623 -0.06623 -0.01174 -0.17294 2 R2 -0.57562 0.57562 0.00000 0.00680 3 R3 0.00419 -0.00419 0.00000 0.01823 4 R4 0.00348 -0.00348 0.00000 0.01931 5 R5 -0.06576 0.06576 0.00043 0.02045 6 R6 0.00011 -0.00011 -0.01805 0.02900 7 R7 0.57274 -0.57274 0.00000 0.03276 8 R8 -0.00414 0.00414 0.00000 0.04364 9 R9 -0.00344 0.00344 0.01135 0.05173 10 R10 -0.06576 0.06576 0.00000 0.05445 11 R11 -0.00344 0.00344 0.00451 0.05676 12 R12 -0.00414 0.00414 0.00000 0.05709 13 R13 0.06623 -0.06623 -0.00199 0.05995 14 R14 0.00011 -0.00011 0.00158 0.07083 15 R15 0.00348 -0.00348 0.00000 0.07247 16 R16 0.00419 -0.00419 0.00000 0.07736 17 A1 0.11101 -0.11101 -0.00420 0.07891 18 A2 -0.02731 0.02731 0.00282 0.07925 19 A3 -0.02549 0.02549 -0.00049 0.08267 20 A4 0.04435 -0.04435 0.00000 0.08320 21 A5 0.00833 -0.00833 -0.00826 0.08466 22 A6 -0.02337 0.02337 0.00000 0.10232 23 A7 -0.00042 0.00042 0.00000 0.12239 24 A8 -0.01271 0.01271 0.00855 0.15915 25 A9 0.01315 -0.01315 0.00000 0.15967 26 A10 -0.11161 0.11161 -0.01931 0.16156 27 A11 0.04000 -0.04000 0.00000 0.17758 28 A12 0.02609 -0.02609 0.01441 0.32413 29 A13 -0.04525 0.04525 -0.00253 0.36013 30 A14 -0.00766 0.00766 -0.00166 0.36029 31 A15 0.02825 -0.02825 0.00000 0.36030 32 A16 -0.11161 0.11161 0.00000 0.36030 33 A17 -0.00766 0.00766 -0.00232 0.36050 34 A18 -0.04525 0.04525 0.00059 0.36057 35 A19 0.02609 -0.02609 0.00000 0.36059 36 A20 0.04000 -0.04000 0.00000 0.36059 37 A21 0.02825 -0.02825 0.00000 0.36369 38 A22 -0.00042 0.00042 0.00204 0.36371 39 A23 0.01315 -0.01315 0.00000 0.39220 40 A24 -0.01271 0.01271 -0.00383 0.39622 41 A25 0.11101 -0.11101 0.00000 0.41612 42 A26 0.00833 -0.00833 -0.04554 0.49771 43 A27 0.04435 -0.04435 0.000001000.00000 44 A28 -0.02549 0.02549 0.000001000.00000 45 A29 -0.02731 0.02731 0.000001000.00000 46 A30 -0.02337 0.02337 0.000001000.00000 47 D1 0.05578 -0.05578 0.000001000.00000 48 D2 0.05506 -0.05506 0.000001000.00000 49 D3 0.17045 -0.17045 0.000001000.00000 50 D4 0.16973 -0.16973 0.000001000.00000 51 D5 -0.01326 0.01326 0.000001000.00000 52 D6 -0.01398 0.01398 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00871 0.00871 0.000001000.00000 55 D9 -0.00604 0.00604 0.000001000.00000 56 D10 0.00604 -0.00604 0.000001000.00000 57 D11 -0.00267 0.00267 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00871 -0.00871 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00267 -0.00267 0.000001000.00000 62 D16 0.05488 -0.05488 0.000001000.00000 63 D17 0.16795 -0.16795 0.000001000.00000 64 D18 -0.01325 0.01325 0.000001000.00000 65 D19 0.05475 -0.05475 0.000001000.00000 66 D20 0.16782 -0.16782 0.000001000.00000 67 D21 -0.01338 0.01338 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00375 0.00375 0.000001000.00000 70 D24 0.00055 -0.00055 0.000001000.00000 71 D25 -0.00055 0.00055 0.000001000.00000 72 D26 -0.00430 0.00430 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00375 -0.00375 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00430 -0.00430 0.000001000.00000 77 D31 -0.05488 0.05488 0.000001000.00000 78 D32 -0.05475 0.05475 0.000001000.00000 79 D33 0.01325 -0.01325 0.000001000.00000 80 D34 0.01338 -0.01338 0.000001000.00000 81 D35 -0.16795 0.16795 0.000001000.00000 82 D36 -0.16782 0.16782 0.000001000.00000 83 D37 -0.05578 0.05578 0.000001000.00000 84 D38 0.01326 -0.01326 0.000001000.00000 85 D39 -0.17045 0.17045 0.000001000.00000 86 D40 -0.05506 0.05506 0.000001000.00000 87 D41 0.01398 -0.01398 0.000001000.00000 88 D42 -0.16973 0.16973 0.000001000.00000 RFO step: Lambda0=7.930614092D-04 Lambda=-1.73997484D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05822667 RMS(Int)= 0.00315764 Iteration 2 RMS(Cart)= 0.00331750 RMS(Int)= 0.00123614 Iteration 3 RMS(Cart)= 0.00001674 RMS(Int)= 0.00123609 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123609 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64815 -0.03128 0.00000 -0.02869 -0.02869 2.61947 R2 4.60123 0.01938 0.00000 0.00700 0.00680 4.60803 R3 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 R4 2.03750 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R5 2.61454 -0.03197 0.00000 -0.02106 -0.02106 2.59347 R6 2.02080 -0.00005 0.00000 0.01794 0.01794 2.03875 R7 4.80690 0.02951 0.00000 -0.09521 -0.09501 4.71189 R8 2.03639 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R9 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R10 2.61454 -0.03197 0.00000 -0.02106 -0.02106 2.59347 R11 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R12 2.03639 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R13 2.64815 -0.03128 0.00000 -0.02869 -0.02869 2.61947 R14 2.02080 -0.00005 0.00000 0.01794 0.01794 2.03875 R15 2.03750 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R16 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 A1 1.51623 0.01462 0.00000 0.03716 0.04041 1.55664 A2 2.09840 -0.00199 0.00000 0.00371 0.00373 2.10214 A3 2.07594 -0.00109 0.00000 0.01057 0.01042 2.08636 A4 1.75086 0.00224 0.00000 -0.04919 -0.05083 1.70003 A5 1.86071 -0.01933 0.00000 -0.04525 -0.04660 1.81411 A6 2.01269 0.00394 0.00000 0.01222 0.01027 2.02296 A7 2.21045 0.00352 0.00000 -0.05203 -0.05356 2.15689 A8 2.03462 -0.00255 0.00000 0.02212 0.02090 2.05552 A9 2.03638 -0.00173 0.00000 0.02467 0.02331 2.05970 A10 1.47608 0.01240 0.00000 0.05722 0.06039 1.53647 A11 2.09495 -0.00128 0.00000 0.00760 0.00815 2.10310 A12 2.07350 -0.00134 0.00000 0.00961 0.01000 2.08350 A13 1.90718 -0.00175 0.00000 -0.06335 -0.06594 1.84124 A14 1.84933 -0.02008 0.00000 -0.05115 -0.05239 1.79694 A15 1.96585 0.00743 0.00000 0.01625 0.01330 1.97915 A16 1.47608 0.01240 0.00000 0.05722 0.06039 1.53647 A17 1.84933 -0.02008 0.00000 -0.05115 -0.05239 1.79694 A18 1.90718 -0.00175 0.00000 -0.06335 -0.06594 1.84124 A19 2.07350 -0.00134 0.00000 0.00961 0.01000 2.08350 A20 2.09495 -0.00128 0.00000 0.00760 0.00815 2.10310 A21 1.96585 0.00743 0.00000 0.01625 0.01330 1.97915 A22 2.21045 0.00352 0.00000 -0.05203 -0.05356 2.15689 A23 2.03638 -0.00173 0.00000 0.02467 0.02331 2.05970 A24 2.03462 -0.00255 0.00000 0.02212 0.02090 2.05552 A25 1.51623 0.01462 0.00000 0.03716 0.04041 1.55664 A26 1.86071 -0.01933 0.00000 -0.04525 -0.04660 1.81411 A27 1.75086 0.00224 0.00000 -0.04919 -0.05083 1.70003 A28 2.07594 -0.00109 0.00000 0.01057 0.01042 2.08636 A29 2.09840 -0.00199 0.00000 0.00371 0.00373 2.10214 A30 2.01269 0.00394 0.00000 0.01222 0.01027 2.02296 D1 1.73017 -0.02614 0.00000 -0.10945 -0.10875 1.62142 D2 -1.34569 -0.01179 0.00000 -0.01146 -0.01159 -1.35728 D3 -2.80555 -0.01513 0.00000 -0.14462 -0.14377 -2.94932 D4 0.40178 -0.00078 0.00000 -0.04663 -0.04661 0.35517 D5 -0.14213 -0.01204 0.00000 -0.07958 -0.07952 -0.22165 D6 3.06520 0.00231 0.00000 0.01841 0.01764 3.08284 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08227 -0.00139 0.00000 -0.01791 -0.01736 -2.09962 D9 2.09735 0.00069 0.00000 0.00833 0.00765 2.10501 D10 -2.09735 -0.00069 0.00000 -0.00833 -0.00765 -2.10501 D11 2.10356 -0.00208 0.00000 -0.02624 -0.02501 2.07855 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08227 0.00139 0.00000 0.01791 0.01736 2.09962 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10356 0.00208 0.00000 0.02624 0.02501 -2.07855 D16 -1.71022 0.02724 0.00000 0.10109 0.09961 -1.61061 D17 2.66792 0.02222 0.00000 0.14065 0.13962 2.80754 D18 0.12665 0.01098 0.00000 0.07428 0.07397 0.20062 D19 1.36558 0.01285 0.00000 0.00292 0.00214 1.36773 D20 -0.53946 0.00783 0.00000 0.04248 0.04215 -0.49731 D21 -3.08073 -0.00340 0.00000 -0.02389 -0.02350 -3.10423 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06713 0.00106 0.00000 0.02327 0.02237 2.08949 D24 -2.09366 -0.00280 0.00000 -0.02223 -0.02101 -2.11467 D25 2.09366 0.00280 0.00000 0.02223 0.02101 2.11467 D26 -2.12239 0.00387 0.00000 0.04550 0.04337 -2.07902 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06713 -0.00106 0.00000 -0.02327 -0.02237 -2.08949 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.12239 -0.00387 0.00000 -0.04550 -0.04337 2.07902 D31 1.71022 -0.02724 0.00000 -0.10109 -0.09961 1.61061 D32 -1.36558 -0.01285 0.00000 -0.00292 -0.00214 -1.36773 D33 -0.12665 -0.01098 0.00000 -0.07428 -0.07397 -0.20062 D34 3.08073 0.00340 0.00000 0.02389 0.02350 3.10423 D35 -2.66792 -0.02222 0.00000 -0.14065 -0.13962 -2.80754 D36 0.53946 -0.00783 0.00000 -0.04248 -0.04215 0.49731 D37 -1.73017 0.02614 0.00000 0.10945 0.10875 -1.62142 D38 0.14213 0.01204 0.00000 0.07958 0.07952 0.22165 D39 2.80555 0.01513 0.00000 0.14462 0.14377 2.94932 D40 1.34569 0.01179 0.00000 0.01146 0.01159 1.35728 D41 -3.06520 -0.00231 0.00000 -0.01841 -0.01764 -3.08284 D42 -0.40178 0.00078 0.00000 0.04663 0.04661 -0.35517 Item Value Threshold Converged? Maximum Force 0.031970 0.000450 NO RMS Force 0.012379 0.000300 NO Maximum Displacement 0.169296 0.001800 NO RMS Displacement 0.059599 0.001200 NO Predicted change in Energy=-2.662802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663738 -0.638263 2.699601 2 6 0 0.392177 -0.184357 1.924708 3 6 0 0.265166 0.785081 0.961610 4 6 0 -0.123535 -1.035225 -0.697474 5 6 0 0.018162 -1.935890 0.328306 6 6 0 -1.043872 -2.418448 1.077085 7 1 0 -0.482586 -1.265036 3.552883 8 1 0 1.325448 -0.722566 1.981907 9 1 0 1.016710 -2.168404 0.664126 10 1 0 -2.051410 -2.250033 0.738728 11 1 0 -0.905879 -3.247339 1.746151 12 1 0 -1.590447 -0.091317 2.706249 13 1 0 1.129103 1.317998 0.606307 14 1 0 -0.644662 1.360064 0.907062 15 1 0 -1.108699 -0.813048 -1.073579 16 1 0 0.650822 -0.921818 -1.435131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386163 0.000000 3 C 2.430922 1.372407 0.000000 4 C 3.462588 2.804598 2.493424 0.000000 5 C 2.787805 2.399219 2.804598 1.372407 0.000000 6 C 2.438466 2.787805 3.462588 2.430922 1.386163 7 H 1.074128 2.141036 3.387744 4.271682 3.331470 8 H 2.116377 1.078858 2.106705 3.062089 2.432190 9 H 3.050966 2.432190 3.062089 2.106705 1.078858 10 H 2.892829 3.412430 3.824672 2.693536 2.133134 11 H 2.788365 3.331470 4.271682 3.387744 2.141036 12 H 1.076096 2.133134 2.693536 3.824672 3.412430 13 H 3.379810 2.130331 1.075467 2.967592 3.449530 14 H 2.684561 2.120347 1.077667 2.929764 3.411393 15 H 3.803344 3.411393 2.929764 1.077667 2.120347 16 H 4.347928 3.449530 2.967592 1.075467 2.130331 6 7 8 9 10 6 C 0.000000 7 H 2.788365 0.000000 8 H 3.050966 2.455856 0.000000 9 H 2.116377 3.377704 1.980484 0.000000 10 H 1.076096 3.369109 3.909197 3.070112 0.000000 11 H 1.074128 2.715324 3.377704 2.455856 1.822570 12 H 2.892829 1.822570 3.070112 3.909197 2.956971 13 H 4.347928 4.236970 2.468750 3.488692 4.781636 14 H 3.803344 3.730655 3.061694 3.907589 3.878153 15 H 2.684561 4.690465 3.907589 3.061694 2.497616 16 H 3.379810 5.126665 3.488692 2.468750 3.713741 11 12 13 14 15 11 H 0.000000 12 H 3.369109 0.000000 13 H 5.126665 3.713741 0.000000 14 H 4.690465 2.497616 1.799574 0.000000 15 H 3.730655 3.878153 3.517262 2.976690 0.000000 16 H 4.236970 4.781636 3.068060 3.517262 1.799574 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 0.753671 0.975756 1.219233 2 6 0 -0.400240 0.207934 1.199609 3 6 0 -0.400240 -1.163664 1.246712 4 6 0 -0.400240 -1.163664 -1.246712 5 6 0 -0.400240 0.207934 -1.199609 6 6 0 0.753671 0.975756 -1.219233 7 1 0 0.697328 2.039435 1.357662 8 1 0 -1.333139 0.707733 0.990242 9 1 0 -1.333139 0.707733 -0.990242 10 1 0 1.691890 0.516934 -1.478486 11 1 0 0.697328 2.039435 -1.357662 12 1 0 1.691890 0.516934 1.478486 13 1 0 -1.287078 -1.699942 1.534030 14 1 0 0.511848 -1.684313 1.488345 15 1 0 0.511848 -1.684313 -1.488345 16 1 0 -1.287078 -1.699942 -1.534030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574537 3.4865951 2.2757026 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 225.4198697980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.000000 0.000000 0.015664 Ang= 1.79 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554319274 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 0.010922373 -0.005098158 -0.015966994 2 6 -0.006529630 0.034421314 0.033929355 3 6 0.000729731 -0.001260011 0.007748423 4 6 -0.000626381 -0.007610758 0.001960155 5 6 -0.021085790 -0.033745962 -0.028200418 6 6 0.014864329 0.013362233 0.000858379 7 1 -0.000524351 -0.003379665 -0.004232632 8 1 -0.001182564 0.009831683 0.007531894 9 1 -0.004925429 -0.007696356 -0.008443704 10 1 0.001467418 0.002767580 0.002826442 11 1 0.001148467 0.004454230 0.002907424 12 1 0.000179802 -0.003262395 -0.002669465 13 1 0.000820209 -0.010586535 -0.009706761 14 1 -0.001123574 -0.005249637 -0.002582656 15 1 0.000661705 0.003110920 0.005037415 16 1 0.005203685 0.009941517 0.009003143 ------------------------------------------------------------------- Cartesian Forces: Max 0.034421314 RMS 0.011700641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019413898 RMS 0.007937554 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 --- 0.05747 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 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36063 0.36369 0.38869 0.39312 0.40670 Eigenvalues --- 0.41486 0.495501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.56332 -0.56055 0.18605 0.18605 -0.17794 R5 D17 D35 D20 D36 1 -0.17794 0.14757 -0.14757 0.13898 -0.13898 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06550 0.18605 0.00111 -0.22082 2 R2 -0.57248 -0.56055 0.00000 0.00647 3 R3 0.00408 -0.00111 -0.03409 0.01194 4 R4 0.00340 -0.00099 0.00000 0.01816 5 R5 -0.06662 -0.17794 0.00000 0.01968 6 R6 0.00003 0.01978 0.01250 0.02230 7 R7 0.57499 0.56332 0.00000 0.03480 8 R8 -0.00423 -0.00250 0.00000 0.04491 9 R9 -0.00349 0.00091 -0.01720 0.05445 10 R10 -0.06662 -0.17794 0.00222 0.05718 11 R11 -0.00349 0.00091 0.00000 0.05747 12 R12 -0.00423 -0.00250 0.00000 0.05936 13 R13 0.06550 0.18605 0.00043 0.06400 14 R14 0.00003 0.01978 0.00224 0.07291 15 R15 0.00340 -0.00099 0.00000 0.07303 16 R16 0.00408 -0.00111 0.00000 0.07643 17 A1 0.11190 0.10988 0.00832 0.07821 18 A2 -0.02398 -0.02035 0.00000 0.08100 19 A3 -0.02222 -0.02704 -0.00079 0.08128 20 A4 0.04070 -0.00188 -0.00346 0.08304 21 A5 0.00836 0.02305 -0.00500 0.08512 22 A6 -0.01903 -0.00609 0.00000 0.09967 23 A7 -0.00023 -0.04480 0.00000 0.12608 24 A8 -0.01290 0.02428 0.00914 0.15770 25 A9 0.01295 0.01899 0.00000 0.15770 26 A10 -0.10952 -0.10914 -0.02209 0.16196 27 A11 0.03661 0.03209 0.00000 0.17603 28 A12 0.02316 0.03042 0.02085 0.32366 29 A13 -0.04163 -0.02052 -0.00312 0.36024 30 A14 -0.01108 -0.00274 0.00000 0.36030 31 A15 0.02377 0.00682 0.00000 0.36030 32 A16 -0.10952 -0.10914 -0.00042 0.36031 33 A17 -0.01108 -0.00274 -0.00047 0.36056 34 A18 -0.04163 -0.02052 0.00000 0.36059 35 A19 0.02316 0.03042 0.00000 0.36059 36 A20 0.03661 0.03209 -0.00261 0.36063 37 A21 0.02377 0.00682 0.00000 0.36369 38 A22 -0.00023 -0.04480 -0.01446 0.38869 39 A23 0.01295 0.01899 0.00000 0.39312 40 A24 -0.01290 0.02428 -0.00634 0.40670 41 A25 0.11190 0.10988 0.00000 0.41486 42 A26 0.00836 0.02305 -0.05040 0.49550 43 A27 0.04070 -0.00188 0.000001000.00000 44 A28 -0.02222 -0.02704 0.000001000.00000 45 A29 -0.02398 -0.02035 0.000001000.00000 46 A30 -0.01903 -0.00609 0.000001000.00000 47 D1 0.05709 0.05584 0.000001000.00000 48 D2 0.05728 0.06485 0.000001000.00000 49 D3 0.16892 0.11725 0.000001000.00000 50 D4 0.16911 0.12627 0.000001000.00000 51 D5 -0.01480 -0.03119 0.000001000.00000 52 D6 -0.01461 -0.02218 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00925 -0.00557 0.000001000.00000 55 D9 -0.00581 -0.00500 0.000001000.00000 56 D10 0.00581 0.00500 0.000001000.00000 57 D11 -0.00345 -0.00058 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00925 0.00557 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00345 0.00058 0.000001000.00000 62 D16 0.06158 0.06212 0.000001000.00000 63 D17 0.17130 0.14757 0.000001000.00000 64 D18 -0.01137 -0.00025 0.000001000.00000 65 D19 0.05913 0.05353 0.000001000.00000 66 D20 0.16886 0.13898 0.000001000.00000 67 D21 -0.01381 -0.00884 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00403 0.00432 0.000001000.00000 70 D24 0.00023 0.00215 0.000001000.00000 71 D25 -0.00023 -0.00215 0.000001000.00000 72 D26 -0.00426 0.00216 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00403 -0.00432 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00426 -0.00216 0.000001000.00000 77 D31 -0.06158 -0.06212 0.000001000.00000 78 D32 -0.05913 -0.05353 0.000001000.00000 79 D33 0.01137 0.00025 0.000001000.00000 80 D34 0.01381 0.00884 0.000001000.00000 81 D35 -0.17130 -0.14757 0.000001000.00000 82 D36 -0.16886 -0.13898 0.000001000.00000 83 D37 -0.05709 -0.05584 0.000001000.00000 84 D38 0.01480 0.03119 0.000001000.00000 85 D39 -0.16892 -0.11725 0.000001000.00000 86 D40 -0.05728 -0.06485 0.000001000.00000 87 D41 0.01461 0.02218 0.000001000.00000 88 D42 -0.16911 -0.12627 0.000001000.00000 RFO step: Lambda0=5.555173187D-06 Lambda=-3.89653860D-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)= 0.07440726 RMS(Int)= 0.00356637 Iteration 2 RMS(Cart)= 0.00432061 RMS(Int)= 0.00130741 Iteration 3 RMS(Cart)= 0.00002075 RMS(Int)= 0.00130731 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130731 ClnCor: largest displacement from symmetrization is 8.08D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61947 -0.01713 0.00000 -0.01039 -0.01038 2.60909 R2 4.60803 0.00940 0.00000 -0.09863 -0.09847 4.50956 R3 2.02981 -0.00148 0.00000 -0.00188 -0.00188 2.02792 R4 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R5 2.59347 -0.00933 0.00000 0.00528 0.00527 2.59875 R6 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03288 R7 4.71189 0.01172 0.00000 -0.15277 -0.15293 4.55896 R8 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R9 2.03650 -0.00172 0.00000 -0.00483 -0.00483 2.03166 R10 2.59347 -0.00933 0.00000 0.00528 0.00527 2.59875 R11 2.03650 -0.00172 0.00000 -0.00483 -0.00483 2.03166 R12 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R13 2.61947 -0.01713 0.00000 -0.01039 -0.01038 2.60909 R14 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03288 R15 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R16 2.02981 -0.00148 0.00000 -0.00188 -0.00188 2.02792 A1 1.55664 0.01072 0.00000 0.06141 0.06352 1.62016 A2 2.10214 -0.00063 0.00000 0.00906 0.00905 2.11119 A3 2.08636 -0.00079 0.00000 -0.00171 -0.00073 2.08563 A4 1.70003 0.00232 0.00000 -0.02482 -0.02641 1.67362 A5 1.81411 -0.01481 0.00000 -0.07348 -0.07431 1.73980 A6 2.02296 0.00199 0.00000 0.00710 0.00524 2.02820 A7 2.15689 0.00591 0.00000 -0.02625 -0.02726 2.12963 A8 2.05552 -0.00391 0.00000 0.00632 0.00509 2.06061 A9 2.05970 -0.00332 0.00000 0.00757 0.00628 2.06597 A10 1.53647 0.01035 0.00000 0.07262 0.07438 1.61085 A11 2.10310 -0.00055 0.00000 0.01234 0.01333 2.11643 A12 2.08350 -0.00124 0.00000 -0.00084 0.00042 2.08392 A13 1.84124 -0.00222 0.00000 -0.06639 -0.06830 1.77294 A14 1.79694 -0.01525 0.00000 -0.07870 -0.07970 1.71724 A15 1.97915 0.00499 0.00000 0.02380 0.01914 1.99829 A16 1.53647 0.01035 0.00000 0.07262 0.07438 1.61085 A17 1.79694 -0.01525 0.00000 -0.07870 -0.07970 1.71724 A18 1.84124 -0.00222 0.00000 -0.06639 -0.06830 1.77294 A19 2.08350 -0.00124 0.00000 -0.00084 0.00042 2.08392 A20 2.10310 -0.00055 0.00000 0.01234 0.01333 2.11643 A21 1.97915 0.00499 0.00000 0.02380 0.01914 1.99829 A22 2.15689 0.00591 0.00000 -0.02625 -0.02726 2.12963 A23 2.05970 -0.00332 0.00000 0.00757 0.00628 2.06597 A24 2.05552 -0.00391 0.00000 0.00632 0.00509 2.06061 A25 1.55664 0.01072 0.00000 0.06141 0.06352 1.62016 A26 1.81411 -0.01481 0.00000 -0.07348 -0.07431 1.73980 A27 1.70003 0.00232 0.00000 -0.02482 -0.02641 1.67362 A28 2.08636 -0.00079 0.00000 -0.00171 -0.00073 2.08563 A29 2.10214 -0.00063 0.00000 0.00906 0.00905 2.11119 A30 2.02296 0.00199 0.00000 0.00710 0.00524 2.02820 D1 1.62142 -0.01929 0.00000 -0.12936 -0.12888 1.49254 D2 -1.35728 -0.00930 0.00000 -0.04010 -0.04014 -1.39742 D3 -2.94932 -0.01030 0.00000 -0.12124 -0.12048 -3.06980 D4 0.35517 -0.00031 0.00000 -0.03198 -0.03175 0.32342 D5 -0.22165 -0.00828 0.00000 -0.07989 -0.07990 -0.30154 D6 3.08284 0.00170 0.00000 0.00937 0.00884 3.09168 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09962 -0.00026 0.00000 -0.00592 -0.00467 -2.10429 D9 2.10501 0.00103 0.00000 0.01641 0.01608 2.12108 D10 -2.10501 -0.00103 0.00000 -0.01641 -0.01608 -2.12108 D11 2.07855 -0.00129 0.00000 -0.02233 -0.02074 2.05781 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09962 0.00026 0.00000 0.00592 0.00467 2.10429 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07855 0.00129 0.00000 0.02233 0.02074 -2.05781 D16 -1.61061 0.01941 0.00000 0.12375 0.12321 -1.48739 D17 2.80754 0.01582 0.00000 0.15568 0.15506 2.96261 D18 0.20062 0.00763 0.00000 0.07447 0.07415 0.27477 D19 1.36773 0.00936 0.00000 0.03417 0.03410 1.40183 D20 -0.49731 0.00577 0.00000 0.06610 0.06595 -0.43136 D21 -3.10423 -0.00242 0.00000 -0.01511 -0.01496 -3.11919 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08949 -0.00014 0.00000 0.00973 0.00782 2.09731 D24 -2.11467 -0.00228 0.00000 -0.02645 -0.02465 -2.13932 D25 2.11467 0.00228 0.00000 0.02645 0.02465 2.13932 D26 -2.07902 0.00214 0.00000 0.03618 0.03247 -2.04656 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08949 0.00014 0.00000 -0.00973 -0.00782 -2.09731 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07902 -0.00214 0.00000 -0.03618 -0.03247 2.04656 D31 1.61061 -0.01941 0.00000 -0.12375 -0.12321 1.48739 D32 -1.36773 -0.00936 0.00000 -0.03417 -0.03410 -1.40183 D33 -0.20062 -0.00763 0.00000 -0.07447 -0.07415 -0.27477 D34 3.10423 0.00242 0.00000 0.01511 0.01496 3.11919 D35 -2.80754 -0.01582 0.00000 -0.15568 -0.15506 -2.96261 D36 0.49731 -0.00577 0.00000 -0.06610 -0.06595 0.43136 D37 -1.62142 0.01929 0.00000 0.12936 0.12888 -1.49254 D38 0.22165 0.00828 0.00000 0.07989 0.07990 0.30154 D39 2.94932 0.01030 0.00000 0.12124 0.12048 3.06980 D40 1.35728 0.00930 0.00000 0.04010 0.04014 1.39742 D41 -3.08284 -0.00170 0.00000 -0.00937 -0.00884 -3.09168 D42 -0.35517 0.00031 0.00000 0.03198 0.03175 -0.32342 Item Value Threshold Converged? Maximum Force 0.019414 0.000450 NO RMS Force 0.007938 0.000300 NO Maximum Displacement 0.210560 0.001800 NO RMS Displacement 0.075026 0.001200 NO Predicted change in Energy=-2.317030D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657983 -0.654519 2.676930 2 6 0 0.417218 -0.149466 1.973288 3 6 0 0.258009 0.747805 0.943374 4 6 0 -0.118076 -1.013422 -0.661862 5 6 0 0.023966 -1.991087 0.294778 6 6 0 -1.029993 -2.396661 1.089088 7 1 0 -0.511078 -1.302839 3.519372 8 1 0 1.368264 -0.640546 2.081001 9 1 0 1.018218 -2.279827 0.586909 10 1 0 -2.035386 -2.160900 0.794509 11 1 0 -0.917429 -3.205805 1.784950 12 1 0 -1.607061 -0.155032 2.622719 13 1 0 1.100027 1.256509 0.512069 14 1 0 -0.678823 1.263533 0.832788 15 1 0 -1.103820 -0.726750 -0.981218 16 1 0 0.656705 -0.819592 -1.380154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380669 0.000000 3 C 2.410554 1.375197 0.000000 4 C 3.401153 2.824354 2.412497 0.000000 5 C 2.815335 2.522619 2.824354 1.375197 0.000000 6 C 2.386355 2.815335 3.401153 2.410554 1.380669 7 H 1.073131 2.140649 3.381184 4.209624 3.340354 8 H 2.112109 1.075755 2.110540 3.141901 2.611836 9 H 3.133602 2.611836 3.141901 2.110540 1.075755 10 H 2.776676 3.383882 3.707072 2.667171 2.125911 11 H 2.715143 3.340354 4.209624 3.381184 2.140649 12 H 1.073860 2.125911 2.667171 3.707072 3.383882 13 H 3.380718 2.139663 1.074151 2.830985 3.428119 14 H 2.660868 2.120994 1.075109 2.780816 3.372820 15 H 3.685923 3.372820 2.780816 1.075109 2.120994 16 H 4.267972 3.428119 2.830985 1.074151 2.139663 6 7 8 9 10 6 C 0.000000 7 H 2.715143 0.000000 8 H 3.133602 2.457533 0.000000 9 H 2.112109 3.448564 2.245458 0.000000 10 H 1.073860 3.238004 3.943522 3.062963 0.000000 11 H 1.073131 2.606650 3.448564 2.457533 1.822808 12 H 2.776676 1.822808 3.062963 3.943522 2.747603 13 H 4.267972 4.264950 2.476351 3.538073 4.646426 14 H 3.685923 3.719159 3.061718 3.936472 3.683541 15 H 2.660868 4.575864 3.936472 3.061718 2.465321 16 H 3.380718 5.059902 3.538073 2.476351 3.711552 11 12 13 14 15 11 H 0.000000 12 H 3.238004 0.000000 13 H 5.059902 3.711552 0.000000 14 H 4.575864 2.465321 1.807545 0.000000 15 H 3.719159 3.683541 3.319663 2.726255 0.000000 16 H 4.264950 4.646426 2.843807 3.319663 1.807545 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 0.759578 0.957537 1.193178 2 6 0 -0.406989 0.222195 1.261310 3 6 0 -0.406989 -1.151898 1.206248 4 6 0 -0.406989 -1.151898 -1.206248 5 6 0 -0.406989 0.222195 -1.261310 6 6 0 0.759578 0.957537 -1.193178 7 1 0 0.746611 2.024922 1.303325 8 1 0 -1.340049 0.739345 1.122729 9 1 0 -1.340049 0.739345 -1.122729 10 1 0 1.701013 0.473542 -1.373801 11 1 0 0.746611 2.024922 -1.303325 12 1 0 1.701013 0.473542 1.373801 13 1 0 -1.293743 -1.718432 1.421903 14 1 0 0.512562 -1.686383 1.363128 15 1 0 0.512562 -1.686383 -1.363128 16 1 0 -1.293743 -1.718432 -1.421903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799992 3.5218562 2.3073499 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 226.0652240590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005818 Ang= 0.67 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.577181097 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 0.008924985 -0.008706821 -0.011615560 2 6 -0.011296249 0.022763422 0.017901927 3 6 0.002767174 -0.006333462 -0.001146725 4 6 0.004312151 0.000901753 0.005447674 5 6 -0.019642291 -0.016321542 -0.017721323 6 6 0.012882679 0.009827273 0.005276989 7 1 0.000173358 -0.000739898 -0.001661542 8 1 0.000781531 0.006251826 0.005066065 9 1 -0.001730427 -0.005511810 -0.005655679 10 1 -0.000035671 0.001543871 0.001927577 11 1 0.000678036 0.001623536 0.000492565 12 1 -0.000785226 -0.001966336 -0.001271734 13 1 0.000724453 -0.006805527 -0.004292324 14 1 -0.000861483 -0.002456306 -0.001150957 15 1 -0.000021753 0.001476192 0.002433244 16 1 0.003128729 0.004453828 0.005969802 ------------------------------------------------------------------- Cartesian Forces: Max 0.022763422 RMS 0.007783241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012861913 RMS 0.004968892 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 0.32194 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36062 0.36369 0.38839 0.39342 0.40700 Eigenvalues --- 0.41438 0.492181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.56911 -0.56104 0.18572 0.18572 -0.17778 R5 D17 D35 D20 D36 1 -0.17778 0.14421 -0.14421 0.13835 -0.13835 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06530 0.18572 -0.00116 -0.22033 2 R2 -0.57369 -0.56104 0.00000 0.00625 3 R3 0.00405 -0.00110 -0.02443 0.01547 4 R4 0.00335 -0.00097 0.00000 0.01747 5 R5 -0.06659 -0.17778 0.00000 0.02011 6 R6 -0.00002 0.01979 0.01463 0.02402 7 R7 0.57406 0.56911 0.00000 0.03706 8 R8 -0.00426 -0.00246 0.00000 0.04721 9 R9 -0.00355 0.00095 0.00534 0.05577 10 R10 -0.06659 -0.17778 0.00000 0.05842 11 R11 -0.00355 0.00095 -0.01212 0.05902 12 R12 -0.00426 -0.00246 0.00000 0.06159 13 R13 0.06530 0.18572 0.00067 0.06728 14 R14 -0.00002 0.01979 0.00170 0.07185 15 R15 0.00335 -0.00097 0.00000 0.07423 16 R16 0.00405 -0.00110 0.00000 0.07686 17 A1 0.11121 0.10750 0.00239 0.07826 18 A2 -0.02438 -0.02017 0.00000 0.07856 19 A3 -0.01838 -0.02363 -0.00112 0.07934 20 A4 0.03972 -0.00181 -0.00236 0.08552 21 A5 0.00834 0.02480 -0.00078 0.08923 22 A6 -0.01571 -0.00426 0.00000 0.09471 23 A7 -0.00059 -0.04337 0.00000 0.13340 24 A8 -0.01275 0.02289 0.00000 0.15460 25 A9 0.01283 0.01842 0.00346 0.15481 26 A10 -0.10713 -0.10347 -0.01177 0.16093 27 A11 0.03378 0.02803 0.00000 0.17845 28 A12 0.01860 0.02569 0.01406 0.32194 29 A13 -0.04111 -0.02181 -0.00051 0.36028 30 A14 -0.01296 -0.00308 0.00000 0.36030 31 A15 0.01873 0.00360 0.00000 0.36030 32 A16 -0.10713 -0.10347 -0.00015 0.36031 33 A17 -0.01296 -0.00308 -0.00058 0.36057 34 A18 -0.04111 -0.02181 0.00000 0.36059 35 A19 0.01860 0.02569 0.00000 0.36059 36 A20 0.03378 0.02803 -0.00145 0.36062 37 A21 0.01873 0.00360 0.00000 0.36369 38 A22 -0.00059 -0.04337 -0.00690 0.38839 39 A23 0.01283 0.01842 0.00000 0.39342 40 A24 -0.01275 0.02289 -0.00308 0.40700 41 A25 0.11121 0.10750 0.00000 0.41438 42 A26 0.00834 0.02480 -0.02758 0.49218 43 A27 0.03972 -0.00181 0.000001000.00000 44 A28 -0.01838 -0.02363 0.000001000.00000 45 A29 -0.02438 -0.02017 0.000001000.00000 46 A30 -0.01571 -0.00426 0.000001000.00000 47 D1 0.05667 0.05889 0.000001000.00000 48 D2 0.05725 0.06531 0.000001000.00000 49 D3 0.16820 0.11996 0.000001000.00000 50 D4 0.16878 0.12638 0.000001000.00000 51 D5 -0.01550 -0.02928 0.000001000.00000 52 D6 -0.01492 -0.02286 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00773 -0.00410 0.000001000.00000 55 D9 -0.00304 -0.00438 0.000001000.00000 56 D10 0.00304 0.00438 0.000001000.00000 57 D11 -0.00470 0.00027 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00773 0.00410 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00470 -0.00027 0.000001000.00000 62 D16 0.06393 0.05789 0.000001000.00000 63 D17 0.17433 0.14421 0.000001000.00000 64 D18 -0.01061 -0.00201 0.000001000.00000 65 D19 0.05980 0.05203 0.000001000.00000 66 D20 0.17021 0.13835 0.000001000.00000 67 D21 -0.01473 -0.00786 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00352 0.00572 0.000001000.00000 70 D24 0.00113 0.00266 0.000001000.00000 71 D25 -0.00113 -0.00266 0.000001000.00000 72 D26 -0.00465 0.00307 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00352 -0.00572 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00465 -0.00307 0.000001000.00000 77 D31 -0.06393 -0.05789 0.000001000.00000 78 D32 -0.05980 -0.05203 0.000001000.00000 79 D33 0.01061 0.00201 0.000001000.00000 80 D34 0.01473 0.00786 0.000001000.00000 81 D35 -0.17433 -0.14421 0.000001000.00000 82 D36 -0.17021 -0.13835 0.000001000.00000 83 D37 -0.05667 -0.05889 0.000001000.00000 84 D38 0.01550 0.02928 0.000001000.00000 85 D39 -0.16820 -0.11996 0.000001000.00000 86 D40 -0.05725 -0.06531 0.000001000.00000 87 D41 0.01492 0.02286 0.000001000.00000 88 D42 -0.16878 -0.12638 0.000001000.00000 RFO step: Lambda0=6.150167394D-06 Lambda=-2.45816027D-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)= 0.06687283 RMS(Int)= 0.00227540 Iteration 2 RMS(Cart)= 0.00329234 RMS(Int)= 0.00062812 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00062810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062810 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 2.60909 -0.00961 0.00000 -0.00589 -0.00588 2.60321 R2 4.50956 0.00205 0.00000 -0.14238 -0.14229 4.36726 R3 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R4 2.02930 -0.00016 0.00000 0.00002 0.00002 2.02932 R5 2.59875 -0.00552 0.00000 -0.00134 -0.00135 2.59739 R6 2.03288 -0.00166 0.00000 0.00078 0.00078 2.03366 R7 4.55896 0.00070 0.00000 -0.17738 -0.17747 4.38149 R8 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R9 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R10 2.59875 -0.00552 0.00000 -0.00134 -0.00135 2.59739 R11 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R12 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60909 -0.00961 0.00000 -0.00589 -0.00588 2.60321 R14 2.03288 -0.00166 0.00000 0.00078 0.00078 2.03366 R15 2.02930 -0.00016 0.00000 0.00002 0.00002 2.02932 R16 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 A1 1.62016 0.00669 0.00000 0.05788 0.05787 1.67803 A2 2.11119 -0.00082 0.00000 -0.00002 -0.00073 2.11045 A3 2.08563 0.00016 0.00000 0.00100 0.00213 2.08776 A4 1.67362 0.00283 0.00000 0.00544 0.00516 1.67878 A5 1.73980 -0.00993 0.00000 -0.06889 -0.06896 1.67084 A6 2.02820 0.00070 0.00000 0.00022 -0.00022 2.02799 A7 2.12963 0.00511 0.00000 -0.00736 -0.00790 2.12173 A8 2.06061 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A9 2.06597 -0.00320 0.00000 -0.00431 -0.00480 2.06117 A10 1.61085 0.00687 0.00000 0.06474 0.06468 1.67552 A11 2.11643 -0.00096 0.00000 -0.00136 -0.00086 2.11557 A12 2.08392 -0.00029 0.00000 0.00033 0.00154 2.08546 A13 1.77294 -0.00063 0.00000 -0.03664 -0.03686 1.73608 A14 1.71724 -0.00987 0.00000 -0.06701 -0.06723 1.65001 A15 1.99829 0.00257 0.00000 0.01609 0.01393 2.01222 A16 1.61085 0.00687 0.00000 0.06474 0.06468 1.67552 A17 1.71724 -0.00987 0.00000 -0.06701 -0.06723 1.65001 A18 1.77294 -0.00063 0.00000 -0.03664 -0.03686 1.73608 A19 2.08392 -0.00029 0.00000 0.00033 0.00154 2.08546 A20 2.11643 -0.00096 0.00000 -0.00136 -0.00086 2.11557 A21 1.99829 0.00257 0.00000 0.01609 0.01393 2.01222 A22 2.12963 0.00511 0.00000 -0.00736 -0.00790 2.12173 A23 2.06597 -0.00320 0.00000 -0.00431 -0.00480 2.06117 A24 2.06061 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A25 1.62016 0.00669 0.00000 0.05788 0.05787 1.67803 A26 1.73980 -0.00993 0.00000 -0.06889 -0.06896 1.67084 A27 1.67362 0.00283 0.00000 0.00544 0.00516 1.67878 A28 2.08563 0.00016 0.00000 0.00100 0.00213 2.08776 A29 2.11119 -0.00082 0.00000 -0.00002 -0.00073 2.11045 A30 2.02820 0.00070 0.00000 0.00022 -0.00022 2.02799 D1 1.49254 -0.01286 0.00000 -0.11242 -0.11243 1.38011 D2 -1.39742 -0.00686 0.00000 -0.05363 -0.05360 -1.45102 D3 -3.06980 -0.00554 0.00000 -0.07048 -0.07047 -3.14027 D4 0.32342 0.00046 0.00000 -0.01169 -0.01164 0.31178 D5 -0.30154 -0.00529 0.00000 -0.06673 -0.06683 -0.36838 D6 3.09168 0.00071 0.00000 -0.00793 -0.00800 3.08368 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10429 -0.00011 0.00000 -0.00329 -0.00216 -2.10645 D9 2.12108 0.00052 0.00000 0.00940 0.01009 2.13118 D10 -2.12108 -0.00052 0.00000 -0.00940 -0.01009 -2.13118 D11 2.05781 -0.00063 0.00000 -0.01269 -0.01225 2.04556 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10429 0.00011 0.00000 0.00329 0.00216 2.10645 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05781 0.00063 0.00000 0.01269 0.01225 -2.04556 D16 -1.48739 0.01272 0.00000 0.10864 0.10867 -1.37873 D17 2.96261 0.00928 0.00000 0.11103 0.11101 3.07362 D18 0.27477 0.00526 0.00000 0.06878 0.06872 0.34349 D19 1.40183 0.00672 0.00000 0.05012 0.05021 1.45204 D20 -0.43136 0.00327 0.00000 0.05251 0.05255 -0.37880 D21 -3.11919 -0.00074 0.00000 0.01026 0.01026 -3.10893 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09731 -0.00026 0.00000 0.00403 0.00270 2.10001 D24 -2.13932 -0.00074 0.00000 -0.00946 -0.00884 -2.14815 D25 2.13932 0.00074 0.00000 0.00946 0.00884 2.14815 D26 -2.04656 0.00048 0.00000 0.01349 0.01154 -2.03502 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09731 0.00026 0.00000 -0.00403 -0.00270 -2.10001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04656 -0.00048 0.00000 -0.01349 -0.01154 2.03502 D31 1.48739 -0.01272 0.00000 -0.10864 -0.10867 1.37873 D32 -1.40183 -0.00672 0.00000 -0.05012 -0.05021 -1.45204 D33 -0.27477 -0.00526 0.00000 -0.06878 -0.06872 -0.34349 D34 3.11919 0.00074 0.00000 -0.01026 -0.01026 3.10893 D35 -2.96261 -0.00928 0.00000 -0.11103 -0.11101 -3.07362 D36 0.43136 -0.00327 0.00000 -0.05251 -0.05255 0.37880 D37 -1.49254 0.01286 0.00000 0.11242 0.11243 -1.38011 D38 0.30154 0.00529 0.00000 0.06673 0.06683 0.36838 D39 3.06980 0.00554 0.00000 0.07048 0.07047 3.14027 D40 1.39742 0.00686 0.00000 0.05363 0.05360 1.45102 D41 -3.09168 -0.00071 0.00000 0.00793 0.00800 -3.08368 D42 -0.32342 -0.00046 0.00000 0.01169 0.01164 -0.31178 Item Value Threshold Converged? Maximum Force 0.012862 0.000450 NO RMS Force 0.004969 0.000300 NO Maximum Displacement 0.169446 0.001800 NO RMS Displacement 0.066913 0.001200 NO Predicted change in Energy=-1.332634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657638 -0.681866 2.650271 2 6 0 0.418685 -0.118102 2.001147 3 6 0 0.251944 0.709370 0.916395 4 6 0 -0.109501 -0.983297 -0.626354 5 6 0 0.012444 -2.020554 0.267194 6 6 0 -1.017910 -2.369037 1.112531 7 1 0 -0.515635 -1.325078 3.496398 8 1 0 1.389775 -0.553015 2.162317 9 1 0 1.001891 -2.369494 0.506721 10 1 0 -2.023614 -2.080621 0.870524 11 1 0 -0.911937 -3.180982 1.804870 12 1 0 -1.629904 -0.236854 2.550990 13 1 0 1.089254 1.194439 0.453281 14 1 0 -0.699962 1.179618 0.751250 15 1 0 -1.087915 -0.637190 -0.904646 16 1 0 0.672780 -0.755935 -1.324350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377557 0.000000 3 C 2.401917 1.374482 0.000000 4 C 3.335804 2.816257 2.318585 0.000000 5 C 2.814276 2.605944 2.816257 1.374482 0.000000 6 C 2.311057 2.814276 3.335804 2.401917 1.377557 7 H 1.072296 2.136708 3.374104 4.156783 3.345193 8 H 2.108697 1.076169 2.107272 3.195255 2.764453 9 H 3.193263 2.764453 3.195255 2.107272 1.076169 10 H 2.643842 3.330858 3.600599 2.666194 2.124417 11 H 2.650462 3.345193 4.156783 3.374104 2.136708 12 H 1.073868 2.124417 2.666194 3.600599 3.330858 13 H 3.376229 2.137362 1.072779 2.710195 3.395633 14 H 2.659548 2.120777 1.074491 2.631470 3.314050 15 H 3.581141 3.314050 2.631470 1.074491 2.120777 16 H 4.192030 3.395633 2.710195 1.072779 2.137362 6 7 8 9 10 6 C 0.000000 7 H 2.650462 0.000000 8 H 3.193263 2.450804 0.000000 9 H 2.108697 3.511675 2.488181 0.000000 10 H 1.073868 3.120907 3.956454 3.060961 0.000000 11 H 1.072296 2.542185 3.511675 2.450804 1.821983 12 H 2.643842 1.821983 3.060961 3.956454 2.525559 13 H 4.192030 4.264294 2.462663 3.565404 4.537627 14 H 3.581141 3.720661 3.059432 3.943640 3.520716 15 H 2.659548 4.491089 3.943640 3.059432 2.471892 16 H 3.376229 4.997586 3.565404 2.462663 3.720592 11 12 13 14 15 11 H 0.000000 12 H 3.120907 0.000000 13 H 4.997586 3.720592 0.000000 14 H 4.491089 2.471892 1.813918 0.000000 15 H 3.720661 3.520716 3.152602 2.488632 0.000000 16 H 4.264294 4.537627 2.671588 3.152602 1.813918 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197759 1.201161 1.155528 2 6 0 -0.457939 -0.001330 1.302972 3 6 0 0.197759 -1.200753 1.159292 4 6 0 0.197759 -1.200753 -1.159292 5 6 0 -0.457939 -0.001330 -1.302972 6 6 0 0.197759 1.201161 -1.155528 7 1 0 -0.323781 2.130924 1.271092 8 1 0 -1.532496 -0.000911 1.244091 9 1 0 -1.532496 -0.000911 -1.244091 10 1 0 1.265548 1.240089 -1.262780 11 1 0 -0.323781 2.130924 -1.271092 12 1 0 1.265548 1.240089 1.262780 13 1 0 -0.303177 -2.132829 1.335794 14 1 0 1.268433 -1.231733 1.244316 15 1 0 1.268433 -1.231733 -1.244316 16 1 0 -0.303177 -2.132829 -1.335794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036596 3.6134677 2.3498934 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 227.3397701512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968336 0.000000 0.000000 -0.249651 Ang= -28.91 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.590478218 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 0.005290625 -0.009590093 -0.008642927 2 6 -0.008648121 0.014339581 0.010584290 3 6 0.002031633 -0.007187840 -0.005618872 4 6 0.004734593 0.005470266 0.005918118 5 6 -0.013687422 -0.009259736 -0.010924860 6 6 0.009009323 0.007824766 0.007229517 7 1 0.000188537 0.000496589 0.000262730 8 1 0.000373614 0.004934268 0.004004755 9 1 -0.001598452 -0.004301022 -0.004412575 10 1 -0.000035398 0.000099911 0.000805711 11 1 0.000011838 -0.000330898 -0.000491467 12 1 -0.000223567 -0.000781292 0.000002556 13 1 0.000736728 -0.002911252 -0.001510716 14 1 0.000053163 -0.000224340 0.000075676 15 1 0.000085943 -0.000070832 0.000215588 16 1 0.001676964 0.001491923 0.002502475 ------------------------------------------------------------------- Cartesian Forces: Max 0.014339581 RMS 0.005505154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008655689 RMS 0.003134875 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 0.36057 0.36059 0.36059 Eigenvalues --- 0.36063 0.36369 0.38801 0.39318 0.40693 Eigenvalues --- 0.41426 0.491091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.57577 -0.56209 0.18523 0.18523 -0.17736 R5 D17 D35 D20 D36 1 -0.17736 0.14035 -0.14035 0.13643 -0.13643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06523 0.18523 -0.00145 -0.21998 2 R2 -0.57593 -0.56209 0.00000 0.00614 3 R3 0.00407 -0.00110 -0.01806 0.01540 4 R4 0.00338 -0.00098 0.00000 0.01658 5 R5 -0.06624 -0.17736 0.00000 0.02040 6 R6 -0.00001 0.01979 0.00970 0.02437 7 R7 0.57389 0.57577 0.00000 0.03865 8 R8 -0.00426 -0.00243 0.00000 0.04977 9 R9 -0.00353 0.00096 0.00178 0.05438 10 R10 -0.06624 -0.17736 0.00000 0.05852 11 R11 -0.00353 0.00096 -0.00741 0.06219 12 R12 -0.00426 -0.00243 0.00000 0.06235 13 R13 0.06523 0.18523 0.00111 0.06745 14 R14 -0.00001 0.01979 -0.00086 0.07026 15 R15 0.00338 -0.00098 0.00000 0.07235 16 R16 0.00407 -0.00110 0.00000 0.07853 17 A1 0.11043 0.10592 -0.00033 0.07915 18 A2 -0.02798 -0.02227 0.00000 0.07928 19 A3 -0.01587 -0.02154 -0.00004 0.07946 20 A4 0.04099 -0.00073 0.00120 0.08853 21 A5 0.00789 0.02519 0.00000 0.09027 22 A6 -0.01410 -0.00369 -0.00057 0.09199 23 A7 -0.00057 -0.04166 0.00000 0.14106 24 A8 -0.01225 0.02201 0.00000 0.15221 25 A9 0.01223 0.01742 0.00186 0.15232 26 A10 -0.10653 -0.09926 -0.00708 0.16056 27 A11 0.03356 0.02659 0.00000 0.18237 28 A12 0.01566 0.02286 0.01009 0.32007 29 A13 -0.04198 -0.02458 -0.00015 0.36028 30 A14 -0.01247 -0.00252 0.00000 0.36030 31 A15 0.01553 0.00179 0.00000 0.36030 32 A16 -0.10653 -0.09926 -0.00014 0.36031 33 A17 -0.01247 -0.00252 0.00006 0.36057 34 A18 -0.04198 -0.02458 0.00000 0.36059 35 A19 0.01566 0.02286 0.00000 0.36059 36 A20 0.03356 0.02659 -0.00017 0.36063 37 A21 0.01553 0.00179 0.00000 0.36369 38 A22 -0.00057 -0.04166 -0.00613 0.38801 39 A23 0.01223 0.01742 0.00000 0.39318 40 A24 -0.01225 0.02201 -0.00069 0.40693 41 A25 0.11043 0.10592 0.00000 0.41426 42 A26 0.00789 0.02519 -0.01368 0.49109 43 A27 0.04099 -0.00073 0.000001000.00000 44 A28 -0.01587 -0.02154 0.000001000.00000 45 A29 -0.02798 -0.02227 0.000001000.00000 46 A30 -0.01410 -0.00369 0.000001000.00000 47 D1 0.05610 0.05971 0.000001000.00000 48 D2 0.05618 0.06439 0.000001000.00000 49 D3 0.16814 0.12065 0.000001000.00000 50 D4 0.16822 0.12533 0.000001000.00000 51 D5 -0.01569 -0.02843 0.000001000.00000 52 D6 -0.01562 -0.02375 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00518 -0.00177 0.000001000.00000 55 D9 0.00092 -0.00226 0.000001000.00000 56 D10 -0.00092 0.00226 0.000001000.00000 57 D11 -0.00611 0.00049 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00518 0.00177 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00611 -0.00049 0.000001000.00000 62 D16 0.06302 0.05301 0.000001000.00000 63 D17 0.17411 0.14035 0.000001000.00000 64 D18 -0.01113 -0.00390 0.000001000.00000 65 D19 0.05876 0.04910 0.000001000.00000 66 D20 0.16984 0.13643 0.000001000.00000 67 D21 -0.01540 -0.00781 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00252 0.00760 0.000001000.00000 70 D24 0.00340 0.00464 0.000001000.00000 71 D25 -0.00340 -0.00464 0.000001000.00000 72 D26 -0.00592 0.00296 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00252 -0.00760 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00592 -0.00296 0.000001000.00000 77 D31 -0.06302 -0.05301 0.000001000.00000 78 D32 -0.05876 -0.04910 0.000001000.00000 79 D33 0.01113 0.00390 0.000001000.00000 80 D34 0.01540 0.00781 0.000001000.00000 81 D35 -0.17411 -0.14035 0.000001000.00000 82 D36 -0.16984 -0.13643 0.000001000.00000 83 D37 -0.05610 -0.05971 0.000001000.00000 84 D38 0.01569 0.02843 0.000001000.00000 85 D39 -0.16814 -0.12065 0.000001000.00000 86 D40 -0.05618 -0.06439 0.000001000.00000 87 D41 0.01562 0.02375 0.000001000.00000 88 D42 -0.16822 -0.12533 0.000001000.00000 RFO step: Lambda0=9.597785302D-06 Lambda=-1.49954663D-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)= 0.06255880 RMS(Int)= 0.00213615 Iteration 2 RMS(Cart)= 0.00316519 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 2.35D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60321 -0.00401 0.00000 0.00111 0.00113 2.60433 R2 4.36726 0.00002 0.00000 -0.16240 -0.16232 4.20495 R3 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 R4 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R5 2.59739 -0.00112 0.00000 0.00511 0.00509 2.60249 R6 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03509 R7 4.38149 -0.00128 0.00000 -0.18466 -0.18474 4.19675 R8 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R9 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R10 2.59739 -0.00112 0.00000 0.00511 0.00509 2.60249 R11 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R12 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R13 2.60321 -0.00401 0.00000 0.00111 0.00113 2.60433 R14 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03509 R15 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R16 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 A1 1.67803 0.00416 0.00000 0.05745 0.05675 1.73478 A2 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10643 A3 2.08776 0.00016 0.00000 -0.00171 -0.00078 2.08698 A4 1.67878 0.00303 0.00000 0.02608 0.02604 1.70482 A5 1.67084 -0.00617 0.00000 -0.05911 -0.05883 1.61201 A6 2.02799 0.00015 0.00000 -0.00552 -0.00530 2.02268 A7 2.12173 0.00362 0.00000 -0.00403 -0.00452 2.11721 A8 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A9 2.06117 -0.00213 0.00000 -0.00382 -0.00401 2.05717 A10 1.67552 0.00430 0.00000 0.06171 0.06098 1.73650 A11 2.11557 -0.00086 0.00000 -0.00480 -0.00493 2.11064 A12 2.08546 -0.00005 0.00000 -0.00121 -0.00027 2.08519 A13 1.73608 0.00092 0.00000 -0.01096 -0.01075 1.72532 A14 1.65001 -0.00580 0.00000 -0.05113 -0.05097 1.59904 A15 2.01222 0.00102 0.00000 0.00474 0.00404 2.01626 A16 1.67552 0.00430 0.00000 0.06171 0.06098 1.73650 A17 1.65001 -0.00580 0.00000 -0.05113 -0.05097 1.59904 A18 1.73608 0.00092 0.00000 -0.01096 -0.01075 1.72532 A19 2.08546 -0.00005 0.00000 -0.00121 -0.00027 2.08519 A20 2.11557 -0.00086 0.00000 -0.00480 -0.00493 2.11064 A21 2.01222 0.00102 0.00000 0.00474 0.00404 2.01626 A22 2.12173 0.00362 0.00000 -0.00403 -0.00452 2.11721 A23 2.06117 -0.00213 0.00000 -0.00382 -0.00401 2.05717 A24 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A25 1.67803 0.00416 0.00000 0.05745 0.05675 1.73478 A26 1.67084 -0.00617 0.00000 -0.05911 -0.05883 1.61201 A27 1.67878 0.00303 0.00000 0.02608 0.02604 1.70482 A28 2.08776 0.00016 0.00000 -0.00171 -0.00078 2.08698 A29 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10643 A30 2.02799 0.00015 0.00000 -0.00552 -0.00530 2.02268 D1 1.38011 -0.00866 0.00000 -0.11001 -0.11014 1.26996 D2 -1.45102 -0.00517 0.00000 -0.06775 -0.06776 -1.51878 D3 -3.14027 -0.00261 0.00000 -0.04335 -0.04357 3.09934 D4 0.31178 0.00088 0.00000 -0.00109 -0.00118 0.31060 D5 -0.36838 -0.00396 0.00000 -0.07482 -0.07486 -0.44324 D6 3.08368 -0.00047 0.00000 -0.03256 -0.03247 3.05121 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10645 0.00023 0.00000 0.00230 0.00335 -2.10311 D9 2.13118 0.00063 0.00000 0.01378 0.01520 2.14638 D10 -2.13118 -0.00063 0.00000 -0.01378 -0.01520 -2.14638 D11 2.04556 -0.00040 0.00000 -0.01149 -0.01185 2.03370 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10645 -0.00023 0.00000 -0.00230 -0.00335 2.10311 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04556 0.00040 0.00000 0.01149 0.01185 -2.03370 D16 -1.37873 0.00857 0.00000 0.10765 0.10784 -1.27088 D17 3.07362 0.00488 0.00000 0.08167 0.08187 -3.12770 D18 0.34349 0.00433 0.00000 0.08414 0.08416 0.42766 D19 1.45204 0.00505 0.00000 0.06540 0.06547 1.51750 D20 -0.37880 0.00136 0.00000 0.03942 0.03950 -0.33931 D21 -3.10893 0.00081 0.00000 0.04189 0.04178 -3.06714 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10001 -0.00037 0.00000 -0.00037 -0.00127 2.09875 D24 -2.14815 -0.00047 0.00000 -0.00895 -0.00917 -2.15733 D25 2.14815 0.00047 0.00000 0.00895 0.00917 2.15733 D26 -2.03502 0.00011 0.00000 0.00859 0.00791 -2.02711 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10001 0.00037 0.00000 0.00037 0.00127 -2.09875 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03502 -0.00011 0.00000 -0.00859 -0.00791 2.02711 D31 1.37873 -0.00857 0.00000 -0.10765 -0.10784 1.27088 D32 -1.45204 -0.00505 0.00000 -0.06540 -0.06547 -1.51750 D33 -0.34349 -0.00433 0.00000 -0.08414 -0.08416 -0.42766 D34 3.10893 -0.00081 0.00000 -0.04189 -0.04178 3.06714 D35 -3.07362 -0.00488 0.00000 -0.08167 -0.08187 3.12770 D36 0.37880 -0.00136 0.00000 -0.03942 -0.03950 0.33931 D37 -1.38011 0.00866 0.00000 0.11001 0.11014 -1.26996 D38 0.36838 0.00396 0.00000 0.07482 0.07486 0.44324 D39 3.14027 0.00261 0.00000 0.04335 0.04357 -3.09934 D40 1.45102 0.00517 0.00000 0.06775 0.06776 1.51878 D41 -3.08368 0.00047 0.00000 0.03256 0.03247 -3.05121 D42 -0.31178 -0.00088 0.00000 0.00109 0.00118 -0.31060 Item Value Threshold Converged? Maximum Force 0.008656 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.183543 0.001800 NO RMS Displacement 0.062406 0.001200 NO Predicted change in Energy=-8.342087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658185 -0.715907 2.623203 2 6 0 0.411079 -0.087942 2.021835 3 6 0 0.247742 0.671963 0.884961 4 6 0 -0.098463 -0.949335 -0.592741 5 6 0 -0.005950 -2.040909 0.241840 6 6 0 -1.005066 -2.340371 1.142616 7 1 0 -0.514003 -1.336606 3.485809 8 1 0 1.398555 -0.455888 2.243796 9 1 0 0.971234 -2.457054 0.419871 10 1 0 -2.008726 -2.010903 0.949787 11 1 0 -0.905564 -3.170306 1.814518 12 1 0 -1.648051 -0.321844 2.489247 13 1 0 1.086124 1.147698 0.414672 14 1 0 -0.710379 1.109508 0.674950 15 1 0 -1.066040 -0.556070 -0.843110 16 1 0 0.688450 -0.714632 -1.282713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378154 0.000000 3 C 2.401744 1.377178 0.000000 4 C 3.272625 2.799579 2.220826 0.000000 5 C 2.802130 2.675141 2.799579 1.377178 0.000000 6 C 2.225162 2.802130 3.272625 2.401744 1.378154 7 H 1.072448 2.134984 3.373280 4.117915 3.358198 8 H 2.107543 1.076922 2.107807 3.245072 2.914233 9 H 3.246732 2.914233 3.245072 2.107807 1.076922 10 H 2.510239 3.271471 3.506226 2.674962 2.124429 11 H 2.596004 3.358198 4.117915 3.373280 2.134984 12 H 1.073809 2.124429 2.674962 3.506226 3.271471 13 H 3.375389 2.136695 1.072557 2.610685 3.374865 14 H 2.670310 2.122653 1.074033 2.494056 3.257136 15 H 3.493883 3.257136 2.494056 1.074033 2.122653 16 H 4.131538 3.374865 2.610685 1.072557 2.136695 6 7 8 9 10 6 C 0.000000 7 H 2.596004 0.000000 8 H 3.246732 2.444615 0.000000 9 H 2.107543 3.586267 2.741162 0.000000 10 H 1.073809 3.019980 3.962587 3.059415 0.000000 11 H 1.072448 2.511770 3.586267 2.444615 1.819049 12 H 2.510239 1.819049 3.059415 3.962587 2.313643 13 H 4.131538 4.261931 2.452508 3.606586 4.454347 14 H 3.493883 3.731349 3.059305 3.951360 3.390900 15 H 2.670310 4.433229 3.951360 3.059305 2.493927 16 H 3.375389 4.956970 3.606586 2.452508 3.733515 11 12 13 14 15 11 H 0.000000 12 H 3.019980 0.000000 13 H 4.956970 3.733515 0.000000 14 H 4.433229 2.493927 1.815662 0.000000 15 H 3.731349 3.390900 3.019379 2.281479 0.000000 16 H 4.261931 4.454347 2.550987 3.019379 1.815662 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191640 1.200983 1.112581 2 6 0 -0.444567 -0.000652 1.337570 3 6 0 0.191640 -1.200760 1.110413 4 6 0 0.191640 -1.200760 -1.110413 5 6 0 -0.444567 -0.000652 -1.337570 6 6 0 0.191640 1.200983 -1.112581 7 1 0 -0.325619 2.129450 1.255885 8 1 0 -1.520983 0.000110 1.370581 9 1 0 -1.520983 0.000110 -1.370581 10 1 0 1.263433 1.249654 -1.156822 11 1 0 -0.325619 2.129450 -1.255885 12 1 0 1.263433 1.249654 1.156822 13 1 0 -0.313474 -2.132419 1.275493 14 1 0 1.264365 -1.244221 1.140740 15 1 0 1.264365 -1.244221 -1.140740 16 1 0 -0.313474 -2.132419 -1.275493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200423 3.7209979 2.3883905 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 228.5940107866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000370 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598474105 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003670851 -0.007041940 -0.005802129 2 6 -0.006067679 0.008659446 0.005756006 3 6 0.001630436 -0.006969401 -0.005066443 4 6 0.004188572 0.005010488 0.005852400 5 6 -0.008937879 -0.004781851 -0.006494810 6 6 0.006298947 0.005265577 0.005415324 7 1 0.000105408 0.001082059 0.000942543 8 1 -0.000390885 0.003781838 0.002636272 9 1 -0.001779588 -0.002721532 -0.003291101 10 1 -0.000188813 -0.001421057 -0.000691600 11 1 -0.000341540 -0.001011024 -0.000965158 12 1 0.000287291 0.000808561 0.001340543 13 1 0.000525549 -0.000154035 0.000400066 14 1 0.000644991 0.001734608 0.001525897 15 1 -0.000097731 -0.001743598 -0.001644249 16 1 0.000452071 -0.000498139 0.000086439 ------------------------------------------------------------------- Cartesian Forces: Max 0.008937879 RMS 0.003823092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004860537 RMS 0.001831412 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 --- -0.21969 0.00608 0.01558 0.01668 0.02060 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 0.08116 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 0.36032 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36369 0.38766 0.39285 0.40656 Eigenvalues --- 0.41441 0.490811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.58119 -0.56455 0.18452 0.18452 -0.17674 R5 D17 D35 D20 D36 1 -0.17674 0.13714 -0.13714 0.13435 -0.13435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06510 0.18452 -0.00091 -0.21969 2 R2 -0.57781 -0.56455 0.00000 0.00608 3 R3 0.00411 -0.00110 0.00000 0.01558 4 R4 0.00342 -0.00100 -0.01029 0.01668 5 R5 -0.06563 -0.17674 0.00000 0.02060 6 R6 0.00000 0.01977 0.00539 0.02453 7 R7 0.57521 0.58119 0.00000 0.03993 8 R8 -0.00422 -0.00242 0.00000 0.05167 9 R9 -0.00351 0.00096 0.00054 0.05245 10 R10 -0.06563 -0.17674 0.00000 0.05970 11 R11 -0.00351 0.00096 0.00000 0.06282 12 R12 -0.00422 -0.00242 0.00007 0.06565 13 R13 0.06510 0.18452 -0.00115 0.06685 14 R14 0.00000 0.01977 -0.00079 0.06812 15 R15 0.00342 -0.00100 0.00000 0.06894 16 R16 0.00411 -0.00110 0.00000 0.07992 17 A1 0.10939 0.10490 -0.00010 0.08064 18 A2 -0.03409 -0.02630 -0.00012 0.08116 19 A3 -0.01508 -0.02090 0.00000 0.08117 20 A4 0.04272 0.00062 0.00000 0.08705 21 A5 0.00806 0.02501 0.00063 0.09230 22 A6 -0.01396 -0.00428 0.00028 0.09495 23 A7 -0.00038 -0.03969 0.00000 0.14923 24 A8 -0.01143 0.02136 0.00087 0.15032 25 A9 0.01136 0.01598 0.00000 0.15038 26 A10 -0.10674 -0.09508 -0.00475 0.16118 27 A11 0.03623 0.02742 0.00000 0.18678 28 A12 0.01479 0.02205 0.00643 0.31817 29 A13 -0.04302 -0.02793 -0.00014 0.36028 30 A14 -0.01114 -0.00234 0.00000 0.36030 31 A15 0.01422 0.00162 0.00000 0.36030 32 A16 -0.10674 -0.09508 -0.00012 0.36032 33 A17 -0.01114 -0.00234 0.00016 0.36057 34 A18 -0.04302 -0.02793 0.00000 0.36059 35 A19 0.01479 0.02205 0.00000 0.36059 36 A20 0.03623 0.02742 0.00025 0.36064 37 A21 0.01422 0.00162 0.00000 0.36369 38 A22 -0.00038 -0.03969 -0.00458 0.38766 39 A23 0.01136 0.01598 0.00000 0.39285 40 A24 -0.01143 0.02136 0.00032 0.40656 41 A25 0.10939 0.10490 0.00000 0.41441 42 A26 0.00806 0.02501 -0.00842 0.49081 43 A27 0.04272 0.00062 0.000001000.00000 44 A28 -0.01508 -0.02090 0.000001000.00000 45 A29 -0.03409 -0.02630 0.000001000.00000 46 A30 -0.01396 -0.00428 0.000001000.00000 47 D1 0.05563 0.05866 0.000001000.00000 48 D2 0.05484 0.06248 0.000001000.00000 49 D3 0.16801 0.11977 0.000001000.00000 50 D4 0.16722 0.12360 0.000001000.00000 51 D5 -0.01542 -0.02820 0.000001000.00000 52 D6 -0.01621 -0.02438 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00220 0.00074 0.000001000.00000 55 D9 0.00575 0.00073 0.000001000.00000 56 D10 -0.00575 -0.00073 0.000001000.00000 57 D11 -0.00795 0.00001 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00220 -0.00074 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00795 -0.00001 0.000001000.00000 62 D16 0.06045 0.04870 0.000001000.00000 63 D17 0.17204 0.13714 0.000001000.00000 64 D18 -0.01217 -0.00494 0.000001000.00000 65 D19 0.05681 0.04590 0.000001000.00000 66 D20 0.16840 0.13435 0.000001000.00000 67 D21 -0.01580 -0.00774 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00112 0.00967 0.000001000.00000 70 D24 0.00663 0.00787 0.000001000.00000 71 D25 -0.00663 -0.00787 0.000001000.00000 72 D26 -0.00775 0.00180 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00112 -0.00967 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00775 -0.00180 0.000001000.00000 77 D31 -0.06045 -0.04870 0.000001000.00000 78 D32 -0.05681 -0.04590 0.000001000.00000 79 D33 0.01217 0.00494 0.000001000.00000 80 D34 0.01580 0.00774 0.000001000.00000 81 D35 -0.17204 -0.13714 0.000001000.00000 82 D36 -0.16840 -0.13435 0.000001000.00000 83 D37 -0.05563 -0.05866 0.000001000.00000 84 D38 0.01542 0.02820 0.000001000.00000 85 D39 -0.16801 -0.11977 0.000001000.00000 86 D40 -0.05484 -0.06248 0.000001000.00000 87 D41 0.01621 0.02438 0.000001000.00000 88 D42 -0.16722 -0.12360 0.000001000.00000 RFO step: Lambda0=3.739041785D-06 Lambda=-6.09338654D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05295653 RMS(Int)= 0.00223259 Iteration 2 RMS(Cart)= 0.00313687 RMS(Int)= 0.00064208 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00064207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064207 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R2 4.20495 0.00156 0.00000 -0.15604 -0.15594 4.04901 R3 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R4 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R5 2.60249 -0.00054 0.00000 0.00711 0.00709 2.60958 R6 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03631 R7 4.19675 0.00105 0.00000 -0.17210 -0.17220 4.02455 R8 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R9 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R10 2.60249 -0.00054 0.00000 0.00711 0.00709 2.60958 R11 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R12 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R13 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R14 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03631 R15 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R16 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 A1 1.73478 0.00214 0.00000 0.05726 0.05647 1.79125 A2 2.10643 -0.00066 0.00000 -0.00719 -0.00985 2.09659 A3 2.08698 -0.00019 0.00000 -0.00839 -0.00844 2.07854 A4 1.70482 0.00241 0.00000 0.04168 0.04164 1.74646 A5 1.61201 -0.00237 0.00000 -0.02972 -0.02918 1.58283 A6 2.02268 -0.00004 0.00000 -0.01242 -0.01260 2.01008 A7 2.11721 0.00208 0.00000 -0.01010 -0.01061 2.10660 A8 2.05534 -0.00127 0.00000 0.00026 0.00020 2.05554 A9 2.05717 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A10 1.73650 0.00215 0.00000 0.06007 0.05922 1.79572 A11 2.11064 -0.00080 0.00000 -0.01110 -0.01246 2.09818 A12 2.08519 -0.00031 0.00000 -0.00867 -0.00909 2.07610 A13 1.72532 0.00175 0.00000 0.01397 0.01438 1.73970 A14 1.59904 -0.00187 0.00000 -0.01296 -0.01249 1.58655 A15 2.01626 0.00026 0.00000 -0.00565 -0.00609 2.01017 A16 1.73650 0.00215 0.00000 0.06007 0.05922 1.79572 A17 1.59904 -0.00187 0.00000 -0.01296 -0.01249 1.58655 A18 1.72532 0.00175 0.00000 0.01397 0.01438 1.73970 A19 2.08519 -0.00031 0.00000 -0.00867 -0.00909 2.07610 A20 2.11064 -0.00080 0.00000 -0.01110 -0.01246 2.09818 A21 2.01626 0.00026 0.00000 -0.00565 -0.00609 2.01017 A22 2.11721 0.00208 0.00000 -0.01010 -0.01061 2.10660 A23 2.05717 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A24 2.05534 -0.00127 0.00000 0.00026 0.00020 2.05554 A25 1.73478 0.00214 0.00000 0.05726 0.05647 1.79125 A26 1.61201 -0.00237 0.00000 -0.02972 -0.02918 1.58283 A27 1.70482 0.00241 0.00000 0.04168 0.04164 1.74646 A28 2.08698 -0.00019 0.00000 -0.00839 -0.00844 2.07854 A29 2.10643 -0.00066 0.00000 -0.00719 -0.00985 2.09659 A30 2.02268 -0.00004 0.00000 -0.01242 -0.01260 2.01008 D1 1.26996 -0.00486 0.00000 -0.10934 -0.10945 1.16052 D2 -1.51878 -0.00309 0.00000 -0.07609 -0.07605 -1.59483 D3 3.09934 -0.00075 0.00000 -0.02368 -0.02419 3.07516 D4 0.31060 0.00102 0.00000 0.00957 0.00921 0.31981 D5 -0.44324 -0.00330 0.00000 -0.10648 -0.10629 -0.54953 D6 3.05121 -0.00153 0.00000 -0.07323 -0.07289 2.97831 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10311 0.00039 0.00000 0.00670 0.00756 -2.09555 D9 2.14638 0.00057 0.00000 0.01968 0.02142 2.16779 D10 -2.14638 -0.00057 0.00000 -0.01968 -0.02142 -2.16779 D11 2.03370 -0.00017 0.00000 -0.01298 -0.01386 2.01985 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10311 -0.00039 0.00000 -0.00670 -0.00756 2.09555 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03370 0.00017 0.00000 0.01298 0.01386 -2.01985 D16 -1.27088 0.00486 0.00000 0.10785 0.10803 -1.16285 D17 -3.12770 0.00157 0.00000 0.05426 0.05477 -3.07293 D18 0.42766 0.00386 0.00000 0.12607 0.12584 0.55349 D19 1.51750 0.00309 0.00000 0.07473 0.07478 1.59228 D20 -0.33931 -0.00020 0.00000 0.02114 0.02151 -0.31780 D21 -3.06714 0.00209 0.00000 0.09295 0.09258 -2.97456 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09875 -0.00043 0.00000 -0.00377 -0.00406 2.09468 D24 -2.15733 -0.00033 0.00000 -0.01043 -0.01117 -2.16850 D25 2.15733 0.00033 0.00000 0.01043 0.01117 2.16850 D26 -2.02711 -0.00010 0.00000 0.00667 0.00711 -2.02000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09875 0.00043 0.00000 0.00377 0.00406 -2.09468 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02711 0.00010 0.00000 -0.00667 -0.00711 2.02000 D31 1.27088 -0.00486 0.00000 -0.10785 -0.10803 1.16285 D32 -1.51750 -0.00309 0.00000 -0.07473 -0.07478 -1.59228 D33 -0.42766 -0.00386 0.00000 -0.12607 -0.12584 -0.55349 D34 3.06714 -0.00209 0.00000 -0.09295 -0.09258 2.97456 D35 3.12770 -0.00157 0.00000 -0.05426 -0.05477 3.07293 D36 0.33931 0.00020 0.00000 -0.02114 -0.02151 0.31780 D37 -1.26996 0.00486 0.00000 0.10934 0.10945 -1.16052 D38 0.44324 0.00330 0.00000 0.10648 0.10629 0.54953 D39 -3.09934 0.00075 0.00000 0.02368 0.02419 -3.07516 D40 1.51878 0.00309 0.00000 0.07609 0.07605 1.59483 D41 -3.05121 0.00153 0.00000 0.07323 0.07289 -2.97831 D42 -0.31060 -0.00102 0.00000 -0.00957 -0.00921 -0.31981 Item Value Threshold Converged? Maximum Force 0.004861 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.204104 0.001800 NO RMS Displacement 0.052727 0.001200 NO Predicted change in Energy=-3.757523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655218 -0.748771 2.596557 2 6 0 0.400271 -0.055992 2.042314 3 6 0 0.245028 0.635509 0.857116 4 6 0 -0.086971 -0.919263 -0.559952 5 6 0 -0.027753 -2.060451 0.215388 6 6 0 -0.989235 -2.312993 1.170876 7 1 0 -0.509033 -1.332726 3.484850 8 1 0 1.397574 -0.347881 2.327528 9 1 0 0.928347 -2.545298 0.324734 10 1 0 -1.992079 -1.966746 1.006517 11 1 0 -0.901519 -3.170761 1.809608 12 1 0 -1.654034 -0.383659 2.449392 13 1 0 1.086525 1.119429 0.400084 14 1 0 -0.710083 1.069571 0.630048 15 1 0 -1.047353 -0.509882 -0.809515 16 1 0 0.698292 -0.698686 -1.257004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378834 0.000000 3 C 2.398401 1.380930 0.000000 4 C 3.211778 2.784677 2.129699 0.000000 5 C 2.790015 2.745672 2.784677 1.380930 0.000000 6 C 2.142644 2.790015 3.211778 2.398401 1.378834 7 H 1.073051 2.130210 3.368612 4.087726 3.383873 8 H 2.108801 1.077571 2.111286 3.296648 3.070112 9 H 3.300965 3.070112 3.296648 2.111286 1.077571 10 H 2.408088 3.232212 3.434924 2.679642 2.119727 11 H 2.558514 3.383873 4.087726 3.368612 2.130210 12 H 1.073591 2.119727 2.679642 3.434924 3.232212 13 H 3.368729 2.132951 1.072928 2.540674 3.374517 14 H 2.678905 2.119970 1.073410 2.399964 3.230256 15 H 3.436882 3.230256 2.399964 1.073410 2.119970 16 H 4.084657 3.374517 2.540674 1.072928 2.132951 6 7 8 9 10 6 C 0.000000 7 H 2.558514 0.000000 8 H 3.300965 2.438127 0.000000 9 H 2.108801 3.677326 3.009983 0.000000 10 H 1.073591 2.956948 3.981902 3.054249 0.000000 11 H 1.073051 2.517708 3.677326 2.438127 1.812161 12 H 2.408088 1.812161 3.054249 3.981902 2.168485 13 H 4.084657 4.251430 2.442292 3.668913 4.401141 14 H 3.436882 3.736488 3.054967 3.980571 3.317298 15 H 2.678905 4.405499 3.980571 3.054967 2.512555 16 H 3.368729 4.934046 3.668913 2.442292 3.737593 11 12 13 14 15 11 H 0.000000 12 H 2.956948 0.000000 13 H 4.934046 3.737593 0.000000 14 H 4.405499 2.512555 1.811953 0.000000 15 H 3.736488 3.317298 2.944694 2.163508 0.000000 16 H 4.251430 4.401141 2.490423 2.944694 1.811953 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183455 1.199076 1.071322 2 6 0 -0.427381 0.000264 1.372836 3 6 0 0.183455 -1.199316 1.064850 4 6 0 0.183455 -1.199316 -1.064850 5 6 0 -0.427381 0.000264 -1.372836 6 6 0 0.183455 1.199076 -1.071322 7 1 0 -0.325443 2.124978 1.258854 8 1 0 -1.496818 0.000887 1.504992 9 1 0 -1.496818 0.000887 -1.504992 10 1 0 1.255431 1.256488 -1.084242 11 1 0 -0.325443 2.124978 -1.258854 12 1 0 1.255431 1.256488 1.084242 13 1 0 -0.325567 -2.126430 1.245212 14 1 0 1.255230 -1.256066 1.081754 15 1 0 1.255230 -1.256066 -1.081754 16 1 0 -0.325567 -2.126430 -1.245212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572994 3.8028843 2.4156479 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 229.6909595655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000523 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602093698 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 0.001758492 -0.001728600 0.000773601 2 6 -0.002393009 0.002134542 0.001471901 3 6 0.001958453 -0.002546949 -0.003070692 4 6 0.003080011 0.002705369 0.001716434 5 6 -0.003067902 -0.001026017 -0.001408730 6 6 0.001905989 -0.001037865 0.001403159 7 1 -0.000059869 0.000382341 0.000741874 8 1 -0.001061817 0.001892383 0.000823408 9 1 -0.001611759 -0.000683027 -0.001523901 10 1 -0.000464048 -0.001752537 -0.001299277 11 1 -0.000297889 -0.000732323 -0.000274065 12 1 0.000226947 0.001483431 0.001650084 13 1 0.000293588 0.001342944 0.000891692 14 1 0.000404017 0.002316785 0.001527640 15 1 -0.000459865 -0.001728823 -0.002159653 16 1 -0.000211339 -0.001021653 -0.001263475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080011 RMS 0.001587588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004107544 RMS 0.001128678 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 0.36032 0.36057 0.36059 0.36059 Eigenvalues --- 0.36065 0.36369 0.38702 0.39298 0.40599 Eigenvalues --- 0.41483 0.489571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.58958 -0.56419 0.18365 0.18365 -0.17609 R5 D17 D35 D20 D36 1 -0.17609 0.13259 -0.13259 0.13131 -0.13131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06474 0.18365 -0.00155 -0.21944 2 R2 -0.57921 -0.56419 0.00000 0.00603 3 R3 0.00414 -0.00113 0.00000 0.01450 4 R4 0.00344 -0.00100 0.00299 0.01631 5 R5 -0.06499 -0.17609 0.00000 0.02078 6 R6 0.00000 0.01974 0.00103 0.02520 7 R7 0.57717 0.58958 0.00000 0.04138 8 R8 -0.00420 -0.00243 0.00013 0.04965 9 R9 -0.00349 0.00099 0.00000 0.05252 10 R10 -0.06499 -0.17609 -0.00084 0.06227 11 R11 -0.00349 0.00099 0.00000 0.06269 12 R12 -0.00420 -0.00243 0.00000 0.06393 13 R13 0.06474 0.18365 0.00000 0.06600 14 R14 0.00000 0.01974 -0.00015 0.06640 15 R15 0.00344 -0.00100 -0.00365 0.07008 16 R16 0.00414 -0.00113 0.00000 0.07927 17 A1 0.10874 0.10292 0.00064 0.08189 18 A2 -0.04275 -0.03214 -0.00214 0.08283 19 A3 -0.01769 -0.02277 0.00000 0.08286 20 A4 0.04430 0.00114 0.00000 0.08679 21 A5 0.00898 0.02545 0.00077 0.09689 22 A6 -0.01628 -0.00635 0.00169 0.09892 23 A7 -0.00016 -0.03712 -0.00018 0.14849 24 A8 -0.01043 0.02067 0.00000 0.14872 25 A9 0.01032 0.01430 0.00000 0.15777 26 A10 -0.10734 -0.09268 -0.00018 0.16237 27 A11 0.04256 0.03141 0.00000 0.19091 28 A12 0.01826 0.02492 0.00601 0.31542 29 A13 -0.04456 -0.03168 0.00051 0.36029 30 A14 -0.01048 -0.00282 0.00000 0.36030 31 A15 0.01633 0.00433 0.00000 0.36030 32 A16 -0.10734 -0.09268 0.00003 0.36032 33 A17 -0.01048 -0.00282 0.00023 0.36057 34 A18 -0.04456 -0.03168 0.00000 0.36059 35 A19 0.01826 0.02492 0.00000 0.36059 36 A20 0.04256 0.03141 0.00068 0.36065 37 A21 0.01633 0.00433 0.00000 0.36369 38 A22 -0.00016 -0.03712 -0.00531 0.38702 39 A23 0.01032 0.01430 0.00000 0.39298 40 A24 -0.01043 0.02067 0.00217 0.40599 41 A25 0.10874 0.10292 0.00000 0.41483 42 A26 0.00898 0.02545 -0.00270 0.48957 43 A27 0.04430 0.00114 0.000001000.00000 44 A28 -0.01769 -0.02277 0.000001000.00000 45 A29 -0.04275 -0.03214 0.000001000.00000 46 A30 -0.01628 -0.00635 0.000001000.00000 47 D1 0.05506 0.05942 0.000001000.00000 48 D2 0.05361 0.06206 0.000001000.00000 49 D3 0.16664 0.11820 0.000001000.00000 50 D4 0.16519 0.12083 0.000001000.00000 51 D5 -0.01470 -0.02485 0.000001000.00000 52 D6 -0.01615 -0.02221 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00030 0.00202 0.000001000.00000 55 D9 0.01071 0.00322 0.000001000.00000 56 D10 -0.01071 -0.00322 0.000001000.00000 57 D11 -0.01041 -0.00121 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00030 -0.00202 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01041 0.00121 0.000001000.00000 62 D16 0.05779 0.04263 0.000001000.00000 63 D17 0.16897 0.13259 0.000001000.00000 64 D18 -0.01254 -0.00786 0.000001000.00000 65 D19 0.05479 0.04135 0.000001000.00000 66 D20 0.16597 0.13131 0.000001000.00000 67 D21 -0.01554 -0.00914 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00008 0.01113 0.000001000.00000 70 D24 0.01006 0.01183 0.000001000.00000 71 D25 -0.01006 -0.01183 0.000001000.00000 72 D26 -0.01014 -0.00070 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00008 -0.01113 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01014 0.00070 0.000001000.00000 77 D31 -0.05779 -0.04263 0.000001000.00000 78 D32 -0.05479 -0.04135 0.000001000.00000 79 D33 0.01254 0.00786 0.000001000.00000 80 D34 0.01554 0.00914 0.000001000.00000 81 D35 -0.16897 -0.13259 0.000001000.00000 82 D36 -0.16597 -0.13131 0.000001000.00000 83 D37 -0.05506 -0.05942 0.000001000.00000 84 D38 0.01470 0.02485 0.000001000.00000 85 D39 -0.16664 -0.11820 0.000001000.00000 86 D40 -0.05361 -0.06206 0.000001000.00000 87 D41 0.01615 0.02221 0.000001000.00000 88 D42 -0.16519 -0.12083 0.000001000.00000 RFO step: Lambda0=1.101236977D-05 Lambda=-1.06523960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01541029 RMS(Int)= 0.00026148 Iteration 2 RMS(Cart)= 0.00024094 RMS(Int)= 0.00017005 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017005 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60562 0.00063 0.00000 0.00599 0.00599 2.61161 R2 4.04901 0.00411 0.00000 -0.03096 -0.03095 4.01806 R3 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R4 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R5 2.60958 0.00151 0.00000 0.00692 0.00691 2.61649 R6 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R7 4.02455 0.00312 0.00000 -0.02300 -0.02301 4.00154 R8 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R9 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R10 2.60958 0.00151 0.00000 0.00692 0.00691 2.61649 R11 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R12 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R13 2.60562 0.00063 0.00000 0.00599 0.00599 2.61161 R14 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R15 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R16 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 A1 1.79125 -0.00025 0.00000 0.01114 0.01104 1.80229 A2 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A3 2.07854 -0.00040 0.00000 -0.00744 -0.00778 2.07076 A4 1.74646 0.00109 0.00000 0.01577 0.01585 1.76231 A5 1.58283 0.00075 0.00000 0.01806 0.01813 1.60096 A6 2.01008 -0.00023 0.00000 -0.00962 -0.01004 2.00004 A7 2.10660 0.00300 0.00000 0.00496 0.00488 2.11148 A8 2.05554 -0.00137 0.00000 -0.00101 -0.00099 2.05455 A9 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A10 1.79572 -0.00013 0.00000 0.00948 0.00938 1.80510 A11 2.09818 -0.00046 0.00000 -0.00788 -0.00820 2.08998 A12 2.07610 -0.00042 0.00000 -0.00633 -0.00679 2.06931 A13 1.73970 0.00156 0.00000 0.01480 0.01493 1.75463 A14 1.58655 0.00104 0.00000 0.02659 0.02663 1.61318 A15 2.01017 -0.00025 0.00000 -0.00934 -0.00992 2.00025 A16 1.79572 -0.00013 0.00000 0.00948 0.00938 1.80510 A17 1.58655 0.00104 0.00000 0.02659 0.02663 1.61318 A18 1.73970 0.00156 0.00000 0.01480 0.01493 1.75463 A19 2.07610 -0.00042 0.00000 -0.00633 -0.00679 2.06931 A20 2.09818 -0.00046 0.00000 -0.00788 -0.00820 2.08998 A21 2.01017 -0.00025 0.00000 -0.00934 -0.00992 2.00025 A22 2.10660 0.00300 0.00000 0.00496 0.00488 2.11148 A23 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A24 2.05554 -0.00137 0.00000 -0.00101 -0.00099 2.05455 A25 1.79125 -0.00025 0.00000 0.01114 0.01104 1.80229 A26 1.58283 0.00075 0.00000 0.01806 0.01813 1.60096 A27 1.74646 0.00109 0.00000 0.01577 0.01585 1.76231 A28 2.07854 -0.00040 0.00000 -0.00744 -0.00778 2.07076 A29 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A30 2.01008 -0.00023 0.00000 -0.00962 -0.01004 2.00004 D1 1.16052 -0.00115 0.00000 -0.02280 -0.02287 1.13765 D2 -1.59483 -0.00087 0.00000 -0.02586 -0.02589 -1.62072 D3 3.07516 -0.00002 0.00000 0.00271 0.00257 3.07773 D4 0.31981 0.00027 0.00000 -0.00034 -0.00045 0.31937 D5 -0.54953 -0.00177 0.00000 -0.04854 -0.04844 -0.59797 D6 2.97831 -0.00148 0.00000 -0.05159 -0.05146 2.92685 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09555 0.00025 0.00000 0.00129 0.00130 -2.09425 D9 2.16779 0.00022 0.00000 0.00589 0.00588 2.17367 D10 -2.16779 -0.00022 0.00000 -0.00589 -0.00588 -2.17367 D11 2.01985 0.00003 0.00000 -0.00459 -0.00458 2.01526 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09555 -0.00025 0.00000 -0.00129 -0.00130 2.09425 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01985 -0.00003 0.00000 0.00459 0.00458 -2.01526 D16 -1.16285 0.00110 0.00000 0.02371 0.02376 -1.13909 D17 -3.07293 -0.00054 0.00000 0.00225 0.00242 -3.07051 D18 0.55349 0.00212 0.00000 0.05885 0.05873 0.61222 D19 1.59228 0.00086 0.00000 0.02712 0.02713 1.61941 D20 -0.31780 -0.00078 0.00000 0.00566 0.00579 -0.31201 D21 -2.97456 0.00188 0.00000 0.06226 0.06210 -2.91246 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09468 -0.00017 0.00000 0.00213 0.00216 2.09684 D24 -2.16850 -0.00007 0.00000 -0.00067 -0.00058 -2.16908 D25 2.16850 0.00007 0.00000 0.00067 0.00058 2.16908 D26 -2.02000 -0.00011 0.00000 0.00280 0.00274 -2.01726 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09468 0.00017 0.00000 -0.00213 -0.00216 -2.09684 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02000 0.00011 0.00000 -0.00280 -0.00274 2.01726 D31 1.16285 -0.00110 0.00000 -0.02371 -0.02376 1.13909 D32 -1.59228 -0.00086 0.00000 -0.02712 -0.02713 -1.61941 D33 -0.55349 -0.00212 0.00000 -0.05885 -0.05873 -0.61222 D34 2.97456 -0.00188 0.00000 -0.06226 -0.06210 2.91246 D35 3.07293 0.00054 0.00000 -0.00225 -0.00242 3.07051 D36 0.31780 0.00078 0.00000 -0.00566 -0.00579 0.31201 D37 -1.16052 0.00115 0.00000 0.02280 0.02287 -1.13765 D38 0.54953 0.00177 0.00000 0.04854 0.04844 0.59797 D39 -3.07516 0.00002 0.00000 -0.00271 -0.00257 -3.07773 D40 1.59483 0.00087 0.00000 0.02586 0.02589 1.62072 D41 -2.97831 0.00148 0.00000 0.05159 0.05146 -2.92685 D42 -0.31981 -0.00027 0.00000 0.00034 0.00045 -0.31937 Item Value Threshold Converged? Maximum Force 0.004108 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.059622 0.001800 NO RMS Displacement 0.015435 0.001200 NO Predicted change in Energy=-5.421672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655716 -0.758632 2.595184 2 6 0 0.394902 -0.048222 2.046135 3 6 0 0.246480 0.633291 0.850060 4 6 0 -0.083622 -0.912592 -0.558906 5 6 0 -0.035422 -2.063454 0.209391 6 6 0 -0.987180 -2.310896 1.180402 7 1 0 -0.504850 -1.328788 3.492597 8 1 0 1.393396 -0.316330 2.348735 9 1 0 0.912790 -2.567030 0.297377 10 1 0 -1.995205 -1.983314 1.008482 11 1 0 -0.900043 -3.179499 1.805801 12 1 0 -1.653643 -0.383764 2.466362 13 1 0 1.092989 1.124292 0.408023 14 1 0 -0.699760 1.093424 0.635287 15 1 0 -1.044047 -0.518894 -0.834230 16 1 0 0.701688 -0.708191 -1.262159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382004 0.000000 3 C 2.407668 1.384589 0.000000 4 C 3.209249 2.786101 2.117523 0.000000 5 C 2.789146 2.760428 2.786101 1.384589 0.000000 6 C 2.126265 2.789146 3.209249 2.407668 1.382004 7 H 1.073865 2.131115 3.375981 4.094548 3.396989 8 H 2.110740 1.077236 2.112634 3.315341 3.109784 9 H 3.318197 3.109784 3.315341 2.112634 1.077236 10 H 2.410747 3.245599 3.449184 2.693938 2.117951 11 H 2.558011 3.396989 4.094548 3.375981 2.131115 12 H 1.073769 2.117951 2.693938 3.449184 3.245599 13 H 3.374469 2.132024 1.073805 2.543277 3.387401 14 H 2.696896 2.119466 1.073880 2.414503 3.254014 15 H 3.459647 3.254014 2.414503 1.073880 2.119466 16 H 4.089522 3.387401 2.543277 1.073805 2.132024 6 7 8 9 10 6 C 0.000000 7 H 2.558011 0.000000 8 H 3.318197 2.436560 0.000000 9 H 2.110740 3.708419 3.082970 0.000000 10 H 1.073769 2.969914 4.007209 3.050054 0.000000 11 H 1.073865 2.535072 3.708419 2.436560 1.807195 12 H 2.410747 1.807195 3.050054 4.007209 2.191036 13 H 4.089522 4.252679 2.435569 3.697373 4.422070 14 H 3.459647 3.750909 3.050346 4.014153 3.359133 15 H 2.696896 4.434872 4.014153 3.050346 2.538664 16 H 3.374469 4.944550 3.697373 2.435569 3.748997 11 12 13 14 15 11 H 0.000000 12 H 2.969914 0.000000 13 H 4.944550 3.748997 0.000000 14 H 4.434872 2.538664 1.807360 0.000000 15 H 3.750909 3.359133 2.968194 2.208525 0.000000 16 H 4.252679 4.422070 2.510103 2.968194 1.807360 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180882 1.203650 1.063133 2 6 0 -0.421082 0.000724 1.380214 3 6 0 0.180882 -1.204014 1.058762 4 6 0 0.180882 -1.204014 -1.058762 5 6 0 -0.421082 0.000724 -1.380214 6 6 0 0.180882 1.203650 -1.063133 7 1 0 -0.328182 2.126829 1.267536 8 1 0 -1.486178 0.000607 1.541485 9 1 0 -1.486178 0.000607 -1.541485 10 1 0 1.252266 1.267441 -1.095518 11 1 0 -0.328182 2.126829 -1.267536 12 1 0 1.252266 1.267441 1.095518 13 1 0 -0.333690 -2.125828 1.255052 14 1 0 1.251692 -1.271209 1.104263 15 1 0 1.251692 -1.271209 -1.104263 16 1 0 -0.333690 -2.125828 -1.255052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400298 3.8038056 2.4052712 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 229.3698756193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000258 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602653552 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 0.002317490 0.002006303 0.001457859 2 6 -0.002017192 0.001112998 0.000536855 3 6 0.001374455 -0.001193785 0.000507050 4 6 0.001474184 -0.000726751 0.000932719 5 6 -0.002283855 -0.000135799 -0.000601337 6 6 0.001445752 -0.002076093 -0.002262963 7 1 0.000382074 -0.000083877 -0.000017571 8 1 -0.000792603 0.000374659 -0.000078822 9 1 -0.000823005 0.000232284 -0.000208586 10 1 -0.000438828 0.000149841 -0.000010073 11 1 0.000386240 -0.000064365 0.000000213 12 1 -0.000449515 0.000099791 -0.000055690 13 1 0.000228353 0.000470293 0.000587973 14 1 -0.000433430 0.000068560 -0.000335573 15 1 -0.000358353 0.000420149 -0.000015123 16 1 -0.000011768 -0.000654206 -0.000436930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317490 RMS 0.000973743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832188 RMS 0.000612750 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 0.36057 0.36059 0.36059 Eigenvalues --- 0.36065 0.36369 0.38586 0.39288 0.40585 Eigenvalues --- 0.41518 0.488781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.59822 -0.55747 0.18270 0.18270 -0.17699 R5 D17 D35 D20 D36 1 -0.17699 0.13029 -0.13029 0.12822 -0.12822 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.18270 -0.00189 -0.21911 2 R2 -0.57948 -0.55747 0.00000 0.00603 3 R3 0.00416 -0.00135 0.00000 0.01426 4 R4 0.00345 -0.00109 -0.00040 0.01690 5 R5 -0.06471 -0.17699 0.00000 0.02072 6 R6 0.00000 0.01965 0.00036 0.02478 7 R7 0.57849 0.59822 0.00000 0.04188 8 R8 -0.00418 -0.00266 -0.00021 0.04877 9 R9 -0.00348 0.00084 0.00000 0.05337 10 R10 -0.06471 -0.17699 -0.00038 0.06088 11 R11 -0.00348 0.00084 0.00000 0.06248 12 R12 -0.00418 -0.00266 0.00000 0.06481 13 R13 0.06461 0.18270 0.00000 0.06669 14 R14 0.00000 0.01965 0.00005 0.06736 15 R15 0.00345 -0.00109 0.00016 0.07135 16 R16 0.00416 -0.00135 0.00000 0.07904 17 A1 0.10825 0.10030 0.00009 0.08168 18 A2 -0.04594 -0.03352 0.00000 0.08261 19 A3 -0.02070 -0.02365 0.00023 0.08278 20 A4 0.04530 -0.00145 0.00000 0.08654 21 A5 0.00953 0.02181 -0.00034 0.09835 22 A6 -0.01853 -0.00584 -0.00012 0.10029 23 A7 -0.00002 -0.03678 -0.00001 0.14878 24 A8 -0.01013 0.02046 0.00000 0.14904 25 A9 0.01004 0.01393 0.00000 0.15927 26 A10 -0.10765 -0.09426 -0.00107 0.16295 27 A11 0.04564 0.03543 0.00000 0.19192 28 A12 0.02187 0.02899 0.00219 0.31273 29 A13 -0.04578 -0.03579 0.00084 0.36027 30 A14 -0.01006 -0.00815 0.00000 0.36030 31 A15 0.01899 0.00881 0.00000 0.36030 32 A16 -0.10765 -0.09426 0.00055 0.36033 33 A17 -0.01006 -0.00815 -0.00001 0.36057 34 A18 -0.04578 -0.03579 0.00000 0.36059 35 A19 0.02187 0.02899 0.00000 0.36059 36 A20 0.04564 0.03543 -0.00005 0.36065 37 A21 0.01899 0.00881 0.00000 0.36369 38 A22 -0.00002 -0.03678 -0.00150 0.38586 39 A23 0.01004 0.01393 0.00000 0.39288 40 A24 -0.01013 0.02046 0.00033 0.40585 41 A25 0.10825 0.10030 0.00000 0.41518 42 A26 0.00953 0.02181 -0.00441 0.48878 43 A27 0.04530 -0.00145 0.000001000.00000 44 A28 -0.02070 -0.02365 0.000001000.00000 45 A29 -0.04594 -0.03352 0.000001000.00000 46 A30 -0.01853 -0.00584 0.000001000.00000 47 D1 0.05485 0.06353 0.000001000.00000 48 D2 0.05306 0.06700 0.000001000.00000 49 D3 0.16608 0.11674 0.000001000.00000 50 D4 0.16428 0.12020 0.000001000.00000 51 D5 -0.01381 -0.01401 0.000001000.00000 52 D6 -0.01561 -0.01055 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00030 0.00117 0.000001000.00000 55 D9 0.01144 0.00235 0.000001000.00000 56 D10 -0.01144 -0.00235 0.000001000.00000 57 D11 -0.01114 -0.00118 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00030 -0.00117 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01114 0.00118 0.000001000.00000 62 D16 0.05610 0.03638 0.000001000.00000 63 D17 0.16702 0.13029 0.000001000.00000 64 D18 -0.01264 -0.01966 0.000001000.00000 65 D19 0.05363 0.03431 0.000001000.00000 66 D20 0.16455 0.12822 0.000001000.00000 67 D21 -0.01511 -0.02173 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00037 0.01016 0.000001000.00000 70 D24 0.01062 0.01249 0.000001000.00000 71 D25 -0.01062 -0.01249 0.000001000.00000 72 D26 -0.01099 -0.00233 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00037 -0.01016 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01099 0.00233 0.000001000.00000 77 D31 -0.05610 -0.03638 0.000001000.00000 78 D32 -0.05363 -0.03431 0.000001000.00000 79 D33 0.01264 0.01966 0.000001000.00000 80 D34 0.01511 0.02173 0.000001000.00000 81 D35 -0.16702 -0.13029 0.000001000.00000 82 D36 -0.16455 -0.12822 0.000001000.00000 83 D37 -0.05485 -0.06353 0.000001000.00000 84 D38 0.01381 0.01401 0.000001000.00000 85 D39 -0.16608 -0.11674 0.000001000.00000 86 D40 -0.05306 -0.06700 0.000001000.00000 87 D41 0.01561 0.01055 0.000001000.00000 88 D42 -0.16428 -0.12020 0.000001000.00000 RFO step: Lambda0=1.638551661D-05 Lambda=-9.14181006D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435001 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 1.28D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 -0.00155 0.00000 -0.00012 -0.00013 2.61148 R2 4.01806 0.00283 0.00000 -0.00752 -0.00753 4.01053 R3 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R4 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R5 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61371 R6 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R7 4.00154 0.00108 0.00000 0.00478 0.00479 4.00632 R8 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R9 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R10 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61371 R11 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R12 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R13 2.61161 -0.00155 0.00000 -0.00012 -0.00013 2.61148 R14 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R15 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R16 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 A1 1.80229 -0.00002 0.00000 0.00498 0.00496 1.80726 A2 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A3 2.07076 0.00015 0.00000 0.00027 0.00027 2.07103 A4 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A5 1.60096 -0.00052 0.00000 -0.00048 -0.00047 1.60049 A6 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 A7 2.11148 0.00127 0.00000 0.00138 0.00137 2.11284 A8 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A9 2.05389 -0.00073 0.00000 -0.00206 -0.00207 2.05183 A10 1.80510 0.00026 0.00000 0.00280 0.00278 1.80788 A11 2.08998 -0.00044 0.00000 -0.00321 -0.00322 2.08676 A12 2.06931 0.00018 0.00000 0.00179 0.00179 2.07111 A13 1.75463 0.00078 0.00000 0.00345 0.00346 1.75809 A14 1.61318 -0.00067 0.00000 -0.00310 -0.00310 1.61008 A15 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A16 1.80510 0.00026 0.00000 0.00280 0.00278 1.80788 A17 1.61318 -0.00067 0.00000 -0.00310 -0.00310 1.61008 A18 1.75463 0.00078 0.00000 0.00345 0.00346 1.75809 A19 2.06931 0.00018 0.00000 0.00179 0.00179 2.07111 A20 2.08998 -0.00044 0.00000 -0.00321 -0.00322 2.08676 A21 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A22 2.11148 0.00127 0.00000 0.00138 0.00137 2.11284 A23 2.05389 -0.00073 0.00000 -0.00206 -0.00207 2.05183 A24 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A25 1.80229 -0.00002 0.00000 0.00498 0.00496 1.80726 A26 1.60096 -0.00052 0.00000 -0.00048 -0.00047 1.60049 A27 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A28 2.07076 0.00015 0.00000 0.00027 0.00027 2.07103 A29 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A30 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 D1 1.13765 -0.00100 0.00000 -0.00817 -0.00817 1.12948 D2 -1.62072 -0.00060 0.00000 -0.00160 -0.00160 -1.62231 D3 3.07773 -0.00050 0.00000 -0.00296 -0.00297 3.07476 D4 0.31937 -0.00010 0.00000 0.00362 0.00361 0.32297 D5 -0.59797 -0.00042 0.00000 -0.01065 -0.01065 -0.60862 D6 2.92685 -0.00002 0.00000 -0.00407 -0.00407 2.92278 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09425 0.00000 0.00000 -0.00100 -0.00099 -2.09524 D9 2.17367 -0.00007 0.00000 -0.00085 -0.00084 2.17283 D10 -2.17367 0.00007 0.00000 0.00085 0.00084 -2.17283 D11 2.01526 0.00007 0.00000 -0.00015 -0.00015 2.01511 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09425 0.00000 0.00000 0.00100 0.00099 2.09524 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01526 -0.00007 0.00000 0.00015 0.00015 -2.01511 D16 -1.13909 0.00086 0.00000 0.00930 0.00929 -1.12979 D17 -3.07051 -0.00009 0.00000 0.00455 0.00456 -3.06595 D18 0.61222 0.00028 0.00000 0.00789 0.00789 0.62011 D19 1.61941 0.00048 0.00000 0.00286 0.00286 1.62228 D20 -0.31201 -0.00047 0.00000 -0.00188 -0.00187 -0.31388 D21 -2.91246 -0.00010 0.00000 0.00146 0.00145 -2.91101 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09684 0.00004 0.00000 0.00146 0.00146 2.09830 D24 -2.16908 0.00006 0.00000 0.00101 0.00101 -2.16808 D25 2.16908 -0.00006 0.00000 -0.00101 -0.00101 2.16808 D26 -2.01726 -0.00002 0.00000 0.00045 0.00045 -2.01681 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09684 -0.00004 0.00000 -0.00146 -0.00146 -2.09830 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01726 0.00002 0.00000 -0.00045 -0.00045 2.01681 D31 1.13909 -0.00086 0.00000 -0.00930 -0.00929 1.12979 D32 -1.61941 -0.00048 0.00000 -0.00286 -0.00286 -1.62228 D33 -0.61222 -0.00028 0.00000 -0.00789 -0.00789 -0.62011 D34 2.91246 0.00010 0.00000 -0.00146 -0.00145 2.91101 D35 3.07051 0.00009 0.00000 -0.00455 -0.00456 3.06595 D36 0.31201 0.00047 0.00000 0.00188 0.00187 0.31388 D37 -1.13765 0.00100 0.00000 0.00817 0.00817 -1.12948 D38 0.59797 0.00042 0.00000 0.01065 0.01065 0.60862 D39 -3.07773 0.00050 0.00000 0.00296 0.00297 -3.07476 D40 1.62072 0.00060 0.00000 0.00160 0.00160 1.62231 D41 -2.92685 0.00002 0.00000 0.00407 0.00407 -2.92278 D42 -0.31937 0.00010 0.00000 -0.00362 -0.00361 -0.32297 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.014961 0.001800 NO RMS Displacement 0.004353 0.001200 NO Predicted change in Energy=-3.758866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655608 -0.760225 2.593915 2 6 0 0.392466 -0.043440 2.048470 3 6 0 0.247099 0.633779 0.851282 4 6 0 -0.083397 -0.913952 -0.559369 5 6 0 -0.039313 -2.065483 0.205517 6 6 0 -0.986451 -2.309583 1.181783 7 1 0 -0.500679 -1.328109 3.492286 8 1 0 1.390658 -0.308413 2.352931 9 1 0 0.907514 -2.571006 0.290734 10 1 0 -1.996393 -1.983766 1.012980 11 1 0 -0.896165 -3.180191 1.804241 12 1 0 -1.655604 -0.387833 2.467562 13 1 0 1.096176 1.125076 0.413887 14 1 0 -0.698606 1.094285 0.631026 15 1 0 -1.042261 -0.515074 -0.835794 16 1 0 0.703325 -0.714666 -1.262910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381937 0.000000 3 C 2.407260 1.383118 0.000000 4 C 3.208467 2.790172 2.120056 0.000000 5 C 2.790692 2.769759 2.790172 1.383118 0.000000 6 C 2.122283 2.790692 3.208467 2.407260 1.381937 7 H 1.074041 2.129011 3.373882 4.094088 3.399916 8 H 2.109363 1.076706 2.109598 3.319790 3.121458 9 H 3.320680 3.121458 3.319790 2.109598 1.076706 10 H 2.407097 3.247114 3.451224 2.697468 2.118687 11 H 2.556891 3.399916 4.094088 3.373882 2.129011 12 H 1.074539 2.118687 2.697468 3.451224 3.247114 13 H 3.372778 2.128966 1.074066 2.548775 3.392995 14 H 2.700739 2.119906 1.074679 2.414236 3.255742 15 H 3.460131 3.255742 2.414236 1.074679 2.119906 16 H 4.089484 3.392995 2.548775 1.074066 2.128966 6 7 8 9 10 6 C 0.000000 7 H 2.556891 0.000000 8 H 3.320680 2.432091 0.000000 9 H 2.109363 3.711837 3.099259 0.000000 10 H 1.074539 2.968839 4.009288 3.049453 0.000000 11 H 1.074041 2.536950 3.711837 2.432091 1.807769 12 H 2.407097 1.807769 3.049453 4.009288 2.186080 13 H 4.089484 4.247893 2.429301 3.702941 4.425809 14 H 3.460131 3.754195 3.049187 4.016189 3.362222 15 H 2.700739 4.436960 4.016189 3.049187 2.546642 16 H 3.372778 4.943463 3.702941 2.429301 3.752168 11 12 13 14 15 11 H 0.000000 12 H 2.968839 0.000000 13 H 4.943463 3.752168 0.000000 14 H 4.436960 2.546642 1.808131 0.000000 15 H 3.754195 3.362222 2.970640 2.204471 0.000000 16 H 4.247893 4.425809 2.520045 2.970640 1.808131 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374621 1.157854 1.061141 2 6 0 -0.374621 -0.185628 1.384880 3 6 0 0.696709 -0.997871 1.060028 4 6 0 0.696709 -0.997871 -1.060028 5 6 0 -0.374621 -0.185628 -1.384880 6 6 0 -0.374621 1.157854 -1.061141 7 1 0 -1.243178 1.754667 1.268475 8 1 0 -1.327224 -0.659655 1.549630 9 1 0 -1.327224 -0.659655 -1.549630 10 1 0 0.555092 1.695675 -1.093040 11 1 0 -1.243178 1.754667 -1.268475 12 1 0 0.555092 1.695675 1.093040 13 1 0 0.642466 -2.051758 1.260023 14 1 0 1.688040 -0.585055 1.102236 15 1 0 1.688040 -0.585055 -1.102236 16 1 0 0.642466 -2.051758 -1.260023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449242 3.7970381 2.4017289 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 229.3388479262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.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) = -231.602703177 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 0.000773884 0.001220660 0.001819881 2 6 -0.001281181 0.000063384 -0.000545461 3 6 0.001067566 0.000562867 0.000351233 4 6 0.000814698 -0.000621328 -0.000728080 5 6 -0.001120180 0.000817360 0.000141736 6 6 0.000080890 -0.002024665 -0.001138008 7 1 0.000096824 -0.000128100 -0.000051400 8 1 -0.000374802 0.000317674 0.000192451 9 1 -0.000468816 -0.000122602 -0.000208831 10 1 0.000090535 -0.000101545 -0.000012182 11 1 0.000131939 0.000036343 0.000098478 12 1 0.000111775 -0.000002078 0.000078475 13 1 -0.000028662 0.000348656 0.000254907 14 1 0.000069651 -0.000345674 -0.000243145 15 1 0.000195387 0.000243155 0.000293532 16 1 -0.000159509 -0.000264108 -0.000303586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024665 RMS 0.000633116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001841184 RMS 0.000394844 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 --- -0.20935 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 --- 0.16280 0.19235 0.28912 0.36030 0.36030 Eigenvalues --- 0.36031 0.36054 0.36059 0.36059 0.36060 Eigenvalues --- 0.36170 0.36369 0.37888 0.39309 0.40537 Eigenvalues --- 0.41535 0.471261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.61923 -0.52267 0.18214 0.18214 -0.17587 R5 D36 D20 D3 D39 1 -0.17587 -0.13587 0.13587 0.12780 -0.12780 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.18214 -0.00099 -0.20935 2 R2 -0.57905 -0.52267 0.00000 0.00602 3 R3 0.00417 -0.00212 -0.00081 0.01247 4 R4 0.00347 -0.00421 0.00000 0.01419 5 R5 -0.06458 -0.17587 0.00000 0.02077 6 R6 0.00000 0.01980 -0.00045 0.03069 7 R7 0.57941 0.61923 0.00000 0.04190 8 R8 -0.00417 -0.00370 -0.00026 0.05049 9 R9 -0.00346 -0.00252 0.00000 0.05339 10 R10 -0.06458 -0.17587 0.00015 0.06140 11 R11 -0.00346 -0.00252 0.00000 0.06249 12 R12 -0.00417 -0.00370 0.00000 0.06486 13 R13 0.06463 0.18214 0.00000 0.06681 14 R14 0.00000 0.01980 -0.00012 0.06805 15 R15 0.00347 -0.00421 0.00003 0.07129 16 R16 0.00417 -0.00212 0.00000 0.07894 17 A1 0.10790 0.08349 0.00016 0.08173 18 A2 -0.04658 -0.02290 0.00000 0.08276 19 A3 -0.02116 -0.02392 0.00022 0.08286 20 A4 0.04577 -0.00960 0.00000 0.08672 21 A5 0.00975 0.01922 -0.00033 0.09771 22 A6 -0.01881 -0.00274 0.00010 0.10087 23 A7 0.00008 -0.03123 0.00000 0.14849 24 A8 -0.00991 0.02075 0.00000 0.14876 25 A9 0.00988 0.01579 0.00000 0.15980 26 A10 -0.10824 -0.10825 0.00028 0.16280 27 A11 0.04612 0.04664 0.00000 0.19235 28 A12 0.02190 0.02668 0.00279 0.28912 29 A13 -0.04604 -0.04505 0.00000 0.36030 30 A14 -0.00934 -0.00652 0.00000 0.36030 31 A15 0.01908 0.01167 0.00002 0.36031 32 A16 -0.10824 -0.10825 0.00004 0.36054 33 A17 -0.00934 -0.00652 0.00000 0.36059 34 A18 -0.04604 -0.04505 0.00000 0.36059 35 A19 0.02190 0.02668 0.00002 0.36060 36 A20 0.04612 0.04664 -0.00026 0.36170 37 A21 0.01908 0.01167 0.00000 0.36369 38 A22 0.00008 -0.03123 -0.00136 0.37888 39 A23 0.00988 0.01579 0.00000 0.39309 40 A24 -0.00991 0.02075 0.00065 0.40537 41 A25 0.10790 0.08349 0.00000 0.41535 42 A26 0.00975 0.01922 -0.00118 0.47126 43 A27 0.04577 -0.00960 0.000001000.00000 44 A28 -0.02116 -0.02392 0.000001000.00000 45 A29 -0.04658 -0.02290 0.000001000.00000 46 A30 -0.01881 -0.00274 0.000001000.00000 47 D1 0.05552 0.09182 0.000001000.00000 48 D2 0.05325 0.07276 0.000001000.00000 49 D3 0.16642 0.12780 0.000001000.00000 50 D4 0.16415 0.10873 0.000001000.00000 51 D5 -0.01314 0.02736 0.000001000.00000 52 D6 -0.01541 0.00829 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00045 0.00477 0.000001000.00000 55 D9 0.01172 0.00434 0.000001000.00000 56 D10 -0.01172 -0.00434 0.000001000.00000 57 D11 -0.01126 0.00043 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00045 -0.00477 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01126 -0.00043 0.000001000.00000 62 D16 0.05492 0.00613 0.000001000.00000 63 D17 0.16601 0.11574 0.000001000.00000 64 D18 -0.01352 -0.05732 0.000001000.00000 65 D19 0.05295 0.02627 0.000001000.00000 66 D20 0.16403 0.13587 0.000001000.00000 67 D21 -0.01549 -0.03718 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00008 0.00575 0.000001000.00000 70 D24 0.01118 0.01020 0.000001000.00000 71 D25 -0.01118 -0.01020 0.000001000.00000 72 D26 -0.01127 -0.00444 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00008 -0.00575 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01127 0.00444 0.000001000.00000 77 D31 -0.05492 -0.00614 0.000001000.00000 78 D32 -0.05295 -0.02627 0.000001000.00000 79 D33 0.01352 0.05732 0.000001000.00000 80 D34 0.01549 0.03718 0.000001000.00000 81 D35 -0.16601 -0.11574 0.000001000.00000 82 D36 -0.16403 -0.13587 0.000001000.00000 83 D37 -0.05552 -0.09182 0.000001000.00000 84 D38 0.01314 -0.02736 0.000001000.00000 85 D39 -0.16642 -0.12780 0.000001000.00000 86 D40 -0.05325 -0.07276 0.000001000.00000 87 D41 0.01541 -0.00829 0.000001000.00000 88 D42 -0.16415 -0.10873 0.000001000.00000 RFO step: Lambda0=4.698071822D-06 Lambda=-9.94418867D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00959148 RMS(Int)= 0.00006326 Iteration 2 RMS(Cart)= 0.00006250 RMS(Int)= 0.00002185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002185 ClnCor: largest displacement from symmetrization is 6.00D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00015 0.00000 0.00368 0.00368 2.61516 R2 4.01053 0.00184 0.00000 -0.01309 -0.01310 3.99743 R3 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R4 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R5 2.61371 0.00007 0.00000 -0.00024 -0.00023 2.61348 R6 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R7 4.00632 0.00095 0.00000 0.00651 0.00652 4.01284 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R10 2.61371 0.00007 0.00000 -0.00024 -0.00023 2.61348 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61148 -0.00015 0.00000 0.00368 0.00368 2.61516 R14 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R15 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R16 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 A1 1.80726 -0.00024 0.00000 0.00498 0.00492 1.81218 A2 2.08861 0.00000 0.00000 -0.00407 -0.00409 2.08453 A3 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A4 1.76506 0.00030 0.00000 0.00362 0.00367 1.76873 A5 1.60049 -0.00016 0.00000 0.00485 0.00486 1.60534 A6 1.99966 0.00001 0.00000 -0.00268 -0.00271 1.99695 A7 2.11284 0.00139 0.00000 0.00989 0.00985 2.12270 A8 2.05313 -0.00068 0.00000 -0.00505 -0.00503 2.04810 A9 2.05183 -0.00066 0.00000 -0.00367 -0.00366 2.04816 A10 1.80788 -0.00008 0.00000 0.00148 0.00142 1.80930 A11 2.08676 -0.00009 0.00000 -0.00098 -0.00100 2.08576 A12 2.07111 0.00011 0.00000 0.00237 0.00237 2.07348 A13 1.75809 0.00051 0.00000 0.00817 0.00819 1.76628 A14 1.61008 -0.00044 0.00000 -0.00906 -0.00903 1.60105 A15 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A16 1.80788 -0.00008 0.00000 0.00148 0.00142 1.80930 A17 1.61008 -0.00044 0.00000 -0.00906 -0.00903 1.60105 A18 1.75809 0.00051 0.00000 0.00817 0.00819 1.76628 A19 2.07111 0.00011 0.00000 0.00237 0.00237 2.07348 A20 2.08676 -0.00009 0.00000 -0.00098 -0.00100 2.08576 A21 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A22 2.11284 0.00139 0.00000 0.00989 0.00985 2.12270 A23 2.05183 -0.00066 0.00000 -0.00367 -0.00366 2.04816 A24 2.05313 -0.00068 0.00000 -0.00505 -0.00503 2.04810 A25 1.80726 -0.00024 0.00000 0.00498 0.00492 1.81218 A26 1.60049 -0.00016 0.00000 0.00485 0.00486 1.60534 A27 1.76506 0.00030 0.00000 0.00362 0.00367 1.76873 A28 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A29 2.08861 0.00000 0.00000 -0.00407 -0.00409 2.08453 A30 1.99966 0.00001 0.00000 -0.00268 -0.00271 1.99695 D1 1.12948 -0.00048 0.00000 -0.01124 -0.01127 1.11820 D2 -1.62231 -0.00046 0.00000 -0.01362 -0.01364 -1.63595 D3 3.07476 -0.00027 0.00000 -0.00517 -0.00521 3.06956 D4 0.32297 -0.00025 0.00000 -0.00755 -0.00757 0.31540 D5 -0.60862 -0.00016 0.00000 -0.01991 -0.01991 -0.62852 D6 2.92278 -0.00014 0.00000 -0.02229 -0.02227 2.90051 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09524 0.00005 0.00000 -0.00210 -0.00210 -2.09734 D9 2.17283 0.00004 0.00000 -0.00094 -0.00093 2.17190 D10 -2.17283 -0.00004 0.00000 0.00094 0.00093 -2.17190 D11 2.01511 0.00002 0.00000 -0.00116 -0.00117 2.01394 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09524 -0.00005 0.00000 0.00210 0.00210 2.09734 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01511 -0.00002 0.00000 0.00116 0.00117 -2.01394 D16 -1.12979 0.00040 0.00000 0.01303 0.01304 -1.11676 D17 -3.06595 -0.00013 0.00000 0.00230 0.00232 -3.06363 D18 0.62011 -0.00014 0.00000 0.00395 0.00394 0.62405 D19 1.62228 0.00037 0.00000 0.01511 0.01510 1.63738 D20 -0.31388 -0.00016 0.00000 0.00438 0.00439 -0.30949 D21 -2.91101 -0.00017 0.00000 0.00603 0.00601 -2.90500 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09830 -0.00004 0.00000 0.00001 0.00002 2.09832 D24 -2.16808 -0.00008 0.00000 -0.00294 -0.00295 -2.17103 D25 2.16808 0.00008 0.00000 0.00294 0.00295 2.17103 D26 -2.01681 0.00005 0.00000 0.00295 0.00297 -2.01383 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09830 0.00004 0.00000 -0.00001 -0.00002 -2.09832 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01681 -0.00005 0.00000 -0.00295 -0.00297 2.01383 D31 1.12979 -0.00040 0.00000 -0.01303 -0.01304 1.11676 D32 -1.62228 -0.00037 0.00000 -0.01511 -0.01510 -1.63738 D33 -0.62011 0.00014 0.00000 -0.00395 -0.00394 -0.62405 D34 2.91101 0.00017 0.00000 -0.00603 -0.00601 2.90500 D35 3.06595 0.00013 0.00000 -0.00230 -0.00232 3.06363 D36 0.31388 0.00016 0.00000 -0.00438 -0.00439 0.30949 D37 -1.12948 0.00048 0.00000 0.01124 0.01127 -1.11820 D38 0.60862 0.00016 0.00000 0.01991 0.01991 0.62852 D39 -3.07476 0.00027 0.00000 0.00517 0.00521 -3.06956 D40 1.62231 0.00046 0.00000 0.01362 0.01364 1.63595 D41 -2.92278 0.00014 0.00000 0.02229 0.02227 -2.90051 D42 -0.32297 0.00025 0.00000 0.00755 0.00757 -0.31540 Item Value Threshold Converged? Maximum Force 0.001841 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.029973 0.001800 NO RMS Displacement 0.009592 0.001200 NO Predicted change in Energy=-4.768724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657397 -0.765116 2.594491 2 6 0 0.386092 -0.037830 2.049221 3 6 0 0.250618 0.636907 0.849617 4 6 0 -0.080416 -0.913342 -0.563328 5 6 0 -0.046810 -2.065132 0.201476 6 6 0 -0.987160 -2.309413 1.186971 7 1 0 -0.494022 -1.330055 3.493543 8 1 0 1.383681 -0.292552 2.363481 9 1 0 0.895077 -2.580712 0.277981 10 1 0 -2.000601 -1.993195 1.021689 11 1 0 -0.889649 -3.182800 1.804894 12 1 0 -1.659268 -0.394716 2.478593 13 1 0 1.102968 1.131095 0.421332 14 1 0 -0.693031 1.094901 0.617042 15 1 0 -1.034197 -0.502798 -0.839150 16 1 0 0.706873 -0.723841 -1.269314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383883 0.000000 3 C 2.415521 1.382994 0.000000 4 C 3.213518 2.794559 2.123504 0.000000 5 C 2.790946 2.776962 2.794559 1.382994 0.000000 6 C 2.115351 2.790946 3.213518 2.415521 1.383883 7 H 1.074310 2.128499 3.378427 4.099136 3.402652 8 H 2.107767 1.076488 2.107014 3.330941 3.140479 9 H 3.327579 3.140479 3.330941 2.107014 1.076488 10 H 2.405427 3.252010 3.466270 2.713940 2.120194 11 H 2.553938 3.402652 4.099136 3.378427 2.128499 12 H 1.074419 2.120194 2.713940 3.466270 3.252010 13 H 3.378923 2.128455 1.074314 2.559233 3.403849 14 H 2.715002 2.121019 1.074394 2.408653 3.252092 15 H 3.464200 3.252092 2.408653 1.074394 2.121019 16 H 4.097796 3.403849 2.559233 1.074314 2.128455 6 7 8 9 10 6 C 0.000000 7 H 2.553938 0.000000 8 H 3.327579 2.424710 0.000000 9 H 2.107767 3.719352 3.134281 0.000000 10 H 1.074419 2.969780 4.018203 3.046839 0.000000 11 H 1.074310 2.537857 3.719352 2.424710 1.806318 12 H 2.405427 1.806318 3.046839 4.018203 2.189568 13 H 4.097796 4.248072 2.424358 3.720387 4.444519 14 H 3.464200 3.767528 3.047590 4.018355 3.377841 15 H 2.715002 4.443914 4.018355 3.047590 2.572536 16 H 3.378923 4.949187 3.720387 2.424358 3.767010 11 12 13 14 15 11 H 0.000000 12 H 2.969780 0.000000 13 H 4.949187 3.767010 0.000000 14 H 4.443914 2.572536 1.806993 0.000000 15 H 3.767528 3.377841 2.970840 2.188499 0.000000 16 H 4.248072 4.444519 2.540859 2.970840 1.806993 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689115 1.007668 1.057675 2 6 0 -0.369909 0.180524 1.388481 3 6 0 -0.369909 -1.163321 1.061752 4 6 0 -0.369909 -1.163321 -1.061752 5 6 0 -0.369909 0.180524 -1.388481 6 6 0 0.689115 1.007668 -1.057675 7 1 0 0.623881 2.058980 1.268929 8 1 0 -1.323937 0.646077 1.567141 9 1 0 -1.323937 0.646077 -1.567141 10 1 0 1.685826 0.608212 -1.094784 11 1 0 0.623881 2.058980 -1.268929 12 1 0 1.685826 0.608212 1.094784 13 1 0 -1.239551 -1.758575 1.270429 14 1 0 0.558002 -1.703920 1.094250 15 1 0 0.558002 -1.703920 -1.094250 16 1 0 -1.239551 -1.758575 -1.270429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293238 3.7953618 2.3914753 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 229.1192825778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897231 0.000000 0.000000 0.441561 Ang= 52.41 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602734838 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 0.000053828 0.000954043 0.000424241 2 6 0.000192853 0.000274283 -0.001357646 3 6 0.000329010 0.001110496 0.002904841 4 6 -0.000542366 -0.002970201 -0.000814432 5 6 0.000402698 0.001256999 -0.000461969 6 6 -0.000253951 -0.000487306 -0.000889448 7 1 0.000110852 0.000018986 -0.000117008 8 1 -0.000006269 -0.000049891 -0.000064953 9 1 0.000018866 0.000067819 0.000042332 10 1 -0.000032924 0.000295610 0.000082698 11 1 0.000125416 0.000087192 -0.000054843 12 1 -0.000115765 -0.000092337 -0.000270888 13 1 -0.000036936 -0.000160018 0.000108472 14 1 -0.000176404 -0.000411019 -0.000128172 15 1 -0.000047687 0.000191770 0.000421229 16 1 -0.000021221 -0.000086426 0.000175546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970201 RMS 0.000741953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839694 RMS 0.000370708 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 0.01568 0.02072 Eigenvalues --- 0.03356 0.04164 0.04948 0.05336 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 0.27550 0.36030 0.36030 Eigenvalues --- 0.36031 0.36058 0.36059 0.36059 0.36062 Eigenvalues --- 0.36171 0.36369 0.37755 0.39312 0.40471 Eigenvalues --- 0.41578 0.465451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.62422 -0.53193 0.18379 0.18379 -0.17923 R5 D36 D20 D3 D39 1 -0.17923 -0.14023 0.14023 0.12264 -0.12264 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.18379 0.00144 -0.21004 2 R2 -0.57879 -0.53193 0.00000 0.00602 3 R3 0.00419 -0.00161 0.00000 0.01412 4 R4 0.00349 -0.00398 0.00011 0.01568 5 R5 -0.06439 -0.17923 0.00000 0.02072 6 R6 0.00000 0.01892 0.00008 0.03356 7 R7 0.58085 0.62422 0.00000 0.04164 8 R8 -0.00415 -0.00340 -0.00079 0.04948 9 R9 -0.00345 -0.00297 0.00000 0.05336 10 R10 -0.06439 -0.17923 0.00009 0.06081 11 R11 -0.00345 -0.00297 0.00000 0.06255 12 R12 -0.00415 -0.00340 0.00000 0.06488 13 R13 0.06459 0.18379 0.00000 0.06702 14 R14 0.00000 0.01892 -0.00008 0.06731 15 R15 0.00349 -0.00398 0.00005 0.07117 16 R16 0.00419 -0.00161 0.00000 0.07875 17 A1 0.10741 0.09076 0.00009 0.08054 18 A2 -0.04744 -0.02827 -0.00008 0.08218 19 A3 -0.02217 -0.02683 0.00000 0.08292 20 A4 0.04670 -0.00128 0.00000 0.08700 21 A5 0.00968 0.02621 0.00009 0.09686 22 A6 -0.01942 -0.00788 0.00045 0.10184 23 A7 0.00013 -0.02191 0.00012 0.14886 24 A8 -0.00957 0.01672 0.00000 0.14912 25 A9 0.00969 0.01198 0.00000 0.16020 26 A10 -0.10885 -0.10290 0.00143 0.16228 27 A11 0.04690 0.04267 0.00000 0.19323 28 A12 0.02140 0.02644 -0.00026 0.27550 29 A13 -0.04641 -0.03329 0.00000 0.36030 30 A14 -0.00818 -0.00747 0.00000 0.36030 31 A15 0.01894 0.00752 0.00012 0.36031 32 A16 -0.10885 -0.10290 -0.00013 0.36058 33 A17 -0.00818 -0.00747 0.00000 0.36059 34 A18 -0.04641 -0.03329 0.00000 0.36059 35 A19 0.02140 0.02644 -0.00017 0.36062 36 A20 0.04690 0.04267 0.00012 0.36171 37 A21 0.01894 0.00752 0.00000 0.36369 38 A22 0.00013 -0.02191 0.00040 0.37755 39 A23 0.00969 0.01198 0.00000 0.39312 40 A24 -0.00957 0.01672 0.00091 0.40471 41 A25 0.10741 0.09076 0.00000 0.41578 42 A26 0.00968 0.02621 -0.00243 0.46545 43 A27 0.04670 -0.00128 0.000001000.00000 44 A28 -0.02217 -0.02683 0.000001000.00000 45 A29 -0.04744 -0.02827 0.000001000.00000 46 A30 -0.01942 -0.00788 0.000001000.00000 47 D1 0.05576 0.07402 0.000001000.00000 48 D2 0.05298 0.05140 0.000001000.00000 49 D3 0.16665 0.12264 0.000001000.00000 50 D4 0.16388 0.10002 0.000001000.00000 51 D5 -0.01238 -0.00222 0.000001000.00000 52 D6 -0.01516 -0.02485 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00057 0.00345 0.000001000.00000 55 D9 0.01200 0.00548 0.000001000.00000 56 D10 -0.01200 -0.00548 0.000001000.00000 57 D11 -0.01143 -0.00202 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00057 -0.00345 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01143 0.00202 0.000001000.00000 62 D16 0.05285 0.02329 0.000001000.00000 63 D17 0.16467 0.11660 0.000001000.00000 64 D18 -0.01486 -0.03829 0.000001000.00000 65 D19 0.05156 0.04692 0.000001000.00000 66 D20 0.16338 0.14023 0.000001000.00000 67 D21 -0.01615 -0.01466 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00067 0.00719 0.000001000.00000 70 D24 0.01231 0.00892 0.000001000.00000 71 D25 -0.01231 -0.00892 0.000001000.00000 72 D26 -0.01163 -0.00173 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00067 -0.00719 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01163 0.00173 0.000001000.00000 77 D31 -0.05285 -0.02329 0.000001000.00000 78 D32 -0.05156 -0.04692 0.000001000.00000 79 D33 0.01486 0.03829 0.000001000.00000 80 D34 0.01615 0.01466 0.000001000.00000 81 D35 -0.16467 -0.11660 0.000001000.00000 82 D36 -0.16338 -0.14023 0.000001000.00000 83 D37 -0.05576 -0.07402 0.000001000.00000 84 D38 0.01238 0.00222 0.000001000.00000 85 D39 -0.16665 -0.12264 0.000001000.00000 86 D40 -0.05298 -0.05140 0.000001000.00000 87 D41 0.01516 0.02485 0.000001000.00000 88 D42 -0.16388 -0.10002 0.000001000.00000 RFO step: Lambda0=9.921821445D-06 Lambda=-4.45763336D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277513 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61516 -0.00036 0.00000 -0.00252 -0.00252 2.61264 R2 3.99743 0.00051 0.00000 0.01231 0.01230 4.00974 R3 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R4 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R5 2.61348 -0.00184 0.00000 -0.00149 -0.00149 2.61199 R6 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R7 4.01284 0.00174 0.00000 0.00283 0.00283 4.01568 R8 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R9 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61348 -0.00184 0.00000 -0.00149 -0.00149 2.61199 R11 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R13 2.61516 -0.00036 0.00000 -0.00252 -0.00252 2.61264 R14 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R15 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R16 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 A1 1.81218 0.00017 0.00000 -0.00134 -0.00134 1.81083 A2 2.08453 -0.00007 0.00000 -0.00014 -0.00015 2.08438 A3 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A4 1.76873 -0.00010 0.00000 -0.00285 -0.00285 1.76588 A5 1.60534 -0.00018 0.00000 -0.00038 -0.00038 1.60496 A6 1.99695 0.00010 0.00000 0.00124 0.00124 1.99818 A7 2.12270 -0.00055 0.00000 -0.00380 -0.00380 2.11889 A8 2.04810 0.00029 0.00000 0.00187 0.00187 2.04997 A9 2.04816 0.00026 0.00000 0.00209 0.00209 2.05026 A10 1.80930 0.00007 0.00000 0.00043 0.00043 1.80972 A11 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08584 A12 2.07348 0.00000 0.00000 -0.00038 -0.00038 2.07310 A13 1.76628 -0.00003 0.00000 -0.00098 -0.00098 1.76530 A14 1.60105 -0.00025 0.00000 -0.00142 -0.00141 1.59963 A15 1.99814 0.00014 0.00000 0.00133 0.00132 1.99946 A16 1.80930 0.00007 0.00000 0.00043 0.00043 1.80972 A17 1.60105 -0.00025 0.00000 -0.00142 -0.00141 1.59963 A18 1.76628 -0.00003 0.00000 -0.00098 -0.00098 1.76530 A19 2.07348 0.00000 0.00000 -0.00038 -0.00038 2.07310 A20 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08584 A21 1.99814 0.00014 0.00000 0.00133 0.00132 1.99946 A22 2.12270 -0.00055 0.00000 -0.00380 -0.00380 2.11889 A23 2.04816 0.00026 0.00000 0.00209 0.00209 2.05026 A24 2.04810 0.00029 0.00000 0.00187 0.00187 2.04997 A25 1.81218 0.00017 0.00000 -0.00134 -0.00134 1.81083 A26 1.60534 -0.00018 0.00000 -0.00038 -0.00038 1.60496 A27 1.76873 -0.00010 0.00000 -0.00285 -0.00285 1.76588 A28 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A29 2.08453 -0.00007 0.00000 -0.00014 -0.00015 2.08438 A30 1.99695 0.00010 0.00000 0.00124 0.00124 1.99818 D1 1.11820 0.00009 0.00000 0.00269 0.00269 1.12089 D2 -1.63595 0.00002 0.00000 0.00170 0.00170 -1.63425 D3 3.06956 0.00005 0.00000 -0.00188 -0.00189 3.06767 D4 0.31540 -0.00002 0.00000 -0.00287 -0.00287 0.31253 D5 -0.62852 0.00019 0.00000 0.00344 0.00344 -0.62508 D6 2.90051 0.00012 0.00000 0.00245 0.00245 2.90297 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09734 -0.00001 0.00000 -0.00115 -0.00115 -2.09849 D9 2.17190 -0.00006 0.00000 -0.00195 -0.00195 2.16995 D10 -2.17190 0.00006 0.00000 0.00195 0.00195 -2.16995 D11 2.01394 0.00005 0.00000 0.00080 0.00080 2.01474 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09734 0.00001 0.00000 0.00115 0.00115 2.09849 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01394 -0.00005 0.00000 -0.00080 -0.00080 -2.01474 D16 -1.11676 -0.00003 0.00000 -0.00357 -0.00357 -1.12033 D17 -3.06363 -0.00003 0.00000 -0.00269 -0.00269 -3.06632 D18 0.62405 -0.00029 0.00000 -0.00513 -0.00513 0.61892 D19 1.63738 0.00004 0.00000 -0.00263 -0.00263 1.63475 D20 -0.30949 0.00005 0.00000 -0.00175 -0.00175 -0.31124 D21 -2.90500 -0.00021 0.00000 -0.00419 -0.00419 -2.90919 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09832 -0.00006 0.00000 -0.00074 -0.00074 2.09758 D24 -2.17103 0.00002 0.00000 0.00016 0.00016 -2.17087 D25 2.17103 -0.00002 0.00000 -0.00016 -0.00016 2.17087 D26 -2.01383 -0.00008 0.00000 -0.00091 -0.00091 -2.01474 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09832 0.00006 0.00000 0.00074 0.00074 -2.09758 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01383 0.00008 0.00000 0.00091 0.00091 2.01474 D31 1.11676 0.00003 0.00000 0.00357 0.00357 1.12033 D32 -1.63738 -0.00004 0.00000 0.00263 0.00263 -1.63475 D33 -0.62405 0.00029 0.00000 0.00513 0.00513 -0.61892 D34 2.90500 0.00021 0.00000 0.00419 0.00419 2.90919 D35 3.06363 0.00003 0.00000 0.00269 0.00269 3.06632 D36 0.30949 -0.00005 0.00000 0.00175 0.00175 0.31124 D37 -1.11820 -0.00009 0.00000 -0.00269 -0.00269 -1.12089 D38 0.62852 -0.00019 0.00000 -0.00344 -0.00344 0.62508 D39 -3.06956 -0.00005 0.00000 0.00188 0.00189 -3.06767 D40 1.63595 -0.00002 0.00000 -0.00170 -0.00170 1.63425 D41 -2.90051 -0.00012 0.00000 -0.00245 -0.00245 -2.90297 D42 -0.31540 0.00002 0.00000 0.00287 0.00287 -0.31253 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.009562 0.001800 NO RMS Displacement 0.002777 0.001200 NO Predicted change in Energy=-1.733797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656627 -0.761065 2.594759 2 6 0 0.388293 -0.037754 2.050328 3 6 0 0.250047 0.636288 0.851557 4 6 0 -0.081221 -0.915056 -0.562386 5 6 0 -0.044962 -2.066713 0.201072 6 6 0 -0.987404 -2.310115 1.182907 7 1 0 -0.494461 -1.328501 3.492279 8 1 0 1.385850 -0.294179 2.363744 9 1 0 0.897456 -2.581354 0.279141 10 1 0 -2.000416 -1.992533 1.016630 11 1 0 -0.890159 -3.181574 1.803331 12 1 0 -1.658193 -0.389886 2.477332 13 1 0 1.100990 1.130916 0.421507 14 1 0 -0.695252 1.091527 0.620110 15 1 0 -1.036179 -0.505050 -0.835060 16 1 0 0.704996 -0.723549 -1.268710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382548 0.000000 3 C 2.411101 1.382208 0.000000 4 C 3.212845 2.795779 2.125004 0.000000 5 C 2.794385 2.779232 2.795779 1.382208 0.000000 6 C 2.121862 2.794385 3.212845 2.411101 1.382548 7 H 1.074162 2.127089 3.374627 4.096586 3.402801 8 H 2.107857 1.076617 2.107731 3.331670 3.141059 9 H 3.330272 3.141059 3.331670 2.107731 1.076617 10 H 2.410970 3.255092 3.464467 2.708793 2.120008 11 H 2.557296 3.402801 4.096586 3.374627 2.127089 12 H 1.074569 2.120008 2.708793 3.464467 3.255092 13 H 3.375179 2.127625 1.074106 2.559623 3.403914 14 H 2.707919 2.120111 1.074430 2.408673 3.251607 15 H 3.460240 3.251607 2.408673 1.074430 2.120111 16 H 4.096562 3.403914 2.559623 1.074106 2.127625 6 7 8 9 10 6 C 0.000000 7 H 2.557296 0.000000 8 H 3.330272 2.424662 0.000000 9 H 2.107857 3.719050 3.132933 0.000000 10 H 1.074569 2.972824 4.020687 3.047665 0.000000 11 H 1.074162 2.538308 3.719050 2.424662 1.807038 12 H 2.410970 1.807038 3.047665 4.020687 2.195278 13 H 4.096562 4.245450 2.425763 3.720570 4.441714 14 H 3.460240 3.761144 3.048184 4.017840 3.372255 15 H 2.707919 4.438174 4.017840 3.048184 2.563418 16 H 3.375179 4.946886 3.720570 2.425763 3.761961 11 12 13 14 15 11 H 0.000000 12 H 2.972824 0.000000 13 H 4.946886 3.761961 0.000000 14 H 4.438174 2.563418 1.807618 0.000000 15 H 3.761144 3.372255 2.970326 2.186963 0.000000 16 H 4.245450 4.441714 2.540213 2.970326 1.807618 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691140 1.003674 1.060931 2 6 0 -0.371176 0.182156 1.389616 3 6 0 -0.371176 -1.160786 1.062502 4 6 0 -0.371176 -1.160786 -1.062502 5 6 0 -0.371176 0.182156 -1.389616 6 6 0 0.691140 1.003674 -1.060931 7 1 0 0.628886 2.055621 1.269154 8 1 0 -1.324445 0.650243 1.566466 9 1 0 -1.324445 0.650243 -1.566466 10 1 0 1.686533 0.600508 -1.097639 11 1 0 0.628886 2.055621 -1.269154 12 1 0 1.686533 0.600508 1.097639 13 1 0 -1.240914 -1.755899 1.270107 14 1 0 0.557208 -1.700735 1.093481 15 1 0 0.557208 -1.700735 -1.093481 16 1 0 -1.240914 -1.755899 -1.270107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398757 3.7854083 2.3919462 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 229.1417979587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.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) = -231.602754883 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 -0.000118987 0.000366032 0.001260902 2 6 -0.000023883 -0.000195593 -0.001190183 3 6 0.000616328 0.001300048 0.001400918 4 6 -0.000000161 -0.001587007 -0.001230433 5 6 0.000268706 0.001174614 0.000058666 6 6 -0.000458096 -0.001222036 -0.000186513 7 1 -0.000068587 -0.000025019 0.000026448 8 1 -0.000159824 0.000068945 -0.000077095 9 1 -0.000151755 0.000106732 -0.000042655 10 1 0.000160209 0.000358601 0.000185932 11 1 -0.000065046 -0.000008434 0.000041564 12 1 0.000032228 -0.000240743 -0.000360328 13 1 -0.000017682 0.000026662 -0.000038718 14 1 -0.000028929 -0.000220117 -0.000037401 15 1 0.000030338 0.000057432 0.000215566 16 1 -0.000014859 0.000039882 -0.000026669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587007 RMS 0.000559399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158077 RMS 0.000214682 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 --- -0.19031 0.00380 0.00601 0.01414 0.02072 Eigenvalues --- 0.02232 0.03821 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 0.15481 Eigenvalues --- 0.16013 0.19293 0.28036 0.36030 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36069 Eigenvalues --- 0.36201 0.36369 0.37949 0.39325 0.39896 Eigenvalues --- 0.41568 0.463351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.66641 -0.47629 -0.18516 -0.18516 0.17053 R13 D20 D36 D3 D39 1 0.17053 0.13609 -0.13609 0.10546 -0.10546 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.17053 0.00090 -0.19031 2 R2 -0.57924 -0.47629 0.00075 0.00380 3 R3 0.00418 -0.00332 0.00000 0.00601 4 R4 0.00347 -0.00209 0.00000 0.01414 5 R5 -0.06449 -0.18516 0.00000 0.02072 6 R6 0.00000 0.02330 -0.00033 0.02232 7 R7 0.57999 0.66641 -0.00007 0.03821 8 R8 -0.00416 -0.00567 0.00000 0.04172 9 R9 -0.00346 -0.00286 0.00000 0.05335 10 R10 -0.06449 -0.18516 0.00000 0.06258 11 R11 -0.00346 -0.00286 0.00012 0.06426 12 R12 -0.00416 -0.00567 0.00000 0.06485 13 R13 0.06457 0.17053 0.00000 0.06693 14 R14 0.00000 0.02330 0.00000 0.06736 15 R15 0.00347 -0.00209 0.00012 0.07250 16 R16 0.00418 -0.00332 0.00000 0.07879 17 A1 0.10790 0.08972 0.00013 0.07948 18 A2 -0.04701 -0.03900 -0.00018 0.08259 19 A3 -0.02193 -0.01556 0.00000 0.08292 20 A4 0.04649 -0.02198 0.00000 0.08696 21 A5 0.00933 0.03844 -0.00011 0.09665 22 A6 -0.01922 -0.00164 0.00008 0.10095 23 A7 0.00004 -0.04796 0.00005 0.14875 24 A8 -0.00970 0.02835 0.00000 0.14907 25 A9 0.00975 0.02827 0.00034 0.15481 26 A10 -0.10843 -0.10218 0.00000 0.16013 27 A11 0.04677 0.04335 0.00000 0.19293 28 A12 0.02129 0.02880 0.00118 0.28036 29 A13 -0.04626 -0.03605 0.00002 0.36030 30 A14 -0.00882 -0.03046 0.00000 0.36030 31 A15 0.01884 0.01701 0.00000 0.36030 32 A16 -0.10843 -0.10218 -0.00002 0.36056 33 A17 -0.00882 -0.03046 0.00000 0.36059 34 A18 -0.04626 -0.03605 0.00000 0.36059 35 A19 0.02129 0.02880 0.00001 0.36069 36 A20 0.04677 0.04335 -0.00009 0.36201 37 A21 0.01884 0.01701 0.00000 0.36369 38 A22 0.00004 -0.04796 -0.00064 0.37949 39 A23 0.00975 0.02827 0.00000 0.39325 40 A24 -0.00970 0.02835 -0.00074 0.39896 41 A25 0.10790 0.08972 0.00000 0.41568 42 A26 0.00933 0.03844 0.00012 0.46335 43 A27 0.04649 -0.02198 0.000001000.00000 44 A28 -0.02193 -0.01556 0.000001000.00000 45 A29 -0.04701 -0.03900 0.000001000.00000 46 A30 -0.01922 -0.00164 0.000001000.00000 47 D1 0.05519 0.08873 0.000001000.00000 48 D2 0.05286 0.05683 0.000001000.00000 49 D3 0.16616 0.10546 0.000001000.00000 50 D4 0.16383 0.07356 0.000001000.00000 51 D5 -0.01310 -0.00553 0.000001000.00000 52 D6 -0.01543 -0.03743 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00044 -0.01173 0.000001000.00000 55 D9 0.01187 -0.01619 0.000001000.00000 56 D10 -0.01187 0.01619 0.000001000.00000 57 D11 -0.01143 0.00445 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00044 0.01173 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01143 -0.00445 0.000001000.00000 62 D16 0.05411 0.00826 0.000001000.00000 63 D17 0.16549 0.10417 0.000001000.00000 64 D18 -0.01404 -0.07936 0.000001000.00000 65 D19 0.05233 0.04018 0.000001000.00000 66 D20 0.16370 0.13609 0.000001000.00000 67 D21 -0.01583 -0.04744 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00062 0.00309 0.000001000.00000 70 D24 0.01211 0.00897 0.000001000.00000 71 D25 -0.01211 -0.00897 0.000001000.00000 72 D26 -0.01149 -0.00588 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00062 -0.00309 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01149 0.00588 0.000001000.00000 77 D31 -0.05411 -0.00826 0.000001000.00000 78 D32 -0.05233 -0.04018 0.000001000.00000 79 D33 0.01404 0.07936 0.000001000.00000 80 D34 0.01583 0.04744 0.000001000.00000 81 D35 -0.16549 -0.10417 0.000001000.00000 82 D36 -0.16370 -0.13609 0.000001000.00000 83 D37 -0.05519 -0.08873 0.000001000.00000 84 D38 0.01310 0.00553 0.000001000.00000 85 D39 -0.16616 -0.10546 0.000001000.00000 86 D40 -0.05286 -0.05683 0.000001000.00000 87 D41 0.01543 0.03743 0.000001000.00000 88 D42 -0.16383 -0.07356 0.000001000.00000 RFO step: Lambda0=4.229977956D-06 Lambda=-1.57728997D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01536786 RMS(Int)= 0.00028621 Iteration 2 RMS(Cart)= 0.00032380 RMS(Int)= 0.00017184 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017184 ClnCor: largest displacement from symmetrization is 4.30D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61264 0.00051 0.00000 0.00037 0.00037 2.61300 R2 4.00974 0.00032 0.00000 0.05805 0.05804 4.06778 R3 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 R4 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 R5 2.61199 -0.00039 0.00000 0.00497 0.00497 2.61696 R6 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R7 4.01568 0.00116 0.00000 0.03076 0.03077 4.04644 R8 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R9 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R10 2.61199 -0.00039 0.00000 0.00497 0.00497 2.61696 R11 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R12 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R13 2.61264 0.00051 0.00000 0.00037 0.00037 2.61300 R14 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R15 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 R16 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 A1 1.81083 -0.00013 0.00000 -0.01928 -0.01940 1.79143 A2 2.08438 0.00010 0.00000 0.00813 0.00745 2.09183 A3 2.07225 0.00001 0.00000 0.01068 0.01023 2.08248 A4 1.76588 0.00003 0.00000 -0.02368 -0.02359 1.74228 A5 1.60496 -0.00019 0.00000 -0.01173 -0.01157 1.59340 A6 1.99818 0.00003 0.00000 0.01054 0.01000 2.00818 A7 2.11889 0.00055 0.00000 0.00243 0.00235 2.12124 A8 2.04997 -0.00023 0.00000 -0.00011 -0.00010 2.04987 A9 2.05026 -0.00026 0.00000 0.00035 0.00037 2.05062 A10 1.80972 -0.00021 0.00000 -0.01433 -0.01445 1.79527 A11 2.08584 0.00010 0.00000 0.01046 0.01031 2.09615 A12 2.07310 -0.00002 0.00000 -0.00254 -0.00270 2.07040 A13 1.76530 0.00009 0.00000 -0.00895 -0.00881 1.75649 A14 1.59963 -0.00006 0.00000 -0.00526 -0.00529 1.59435 A15 1.99946 0.00001 0.00000 0.00698 0.00687 2.00633 A16 1.80972 -0.00021 0.00000 -0.01433 -0.01445 1.79527 A17 1.59963 -0.00006 0.00000 -0.00526 -0.00529 1.59435 A18 1.76530 0.00009 0.00000 -0.00895 -0.00881 1.75649 A19 2.07310 -0.00002 0.00000 -0.00254 -0.00270 2.07040 A20 2.08584 0.00010 0.00000 0.01046 0.01031 2.09615 A21 1.99946 0.00001 0.00000 0.00698 0.00687 2.00633 A22 2.11889 0.00055 0.00000 0.00243 0.00235 2.12124 A23 2.05026 -0.00026 0.00000 0.00035 0.00037 2.05062 A24 2.04997 -0.00023 0.00000 -0.00011 -0.00010 2.04987 A25 1.81083 -0.00013 0.00000 -0.01928 -0.01940 1.79143 A26 1.60496 -0.00019 0.00000 -0.01173 -0.01157 1.59340 A27 1.76588 0.00003 0.00000 -0.02368 -0.02359 1.74228 A28 2.07225 0.00001 0.00000 0.01068 0.01023 2.08248 A29 2.08438 0.00010 0.00000 0.00813 0.00745 2.09183 A30 1.99818 0.00003 0.00000 0.01054 0.01000 2.00818 D1 1.12089 0.00006 0.00000 0.03263 0.03259 1.15348 D2 -1.63425 -0.00008 0.00000 0.02488 0.02487 -1.60937 D3 3.06767 0.00006 0.00000 -0.00650 -0.00670 3.06097 D4 0.31253 -0.00008 0.00000 -0.01425 -0.01441 0.29812 D5 -0.62508 0.00035 0.00000 0.05449 0.05465 -0.57043 D6 2.90297 0.00022 0.00000 0.04674 0.04693 2.94990 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09849 0.00007 0.00000 -0.00409 -0.00401 -2.10251 D9 2.16995 0.00008 0.00000 -0.00905 -0.00889 2.16106 D10 -2.16995 -0.00008 0.00000 0.00905 0.00889 -2.16106 D11 2.01474 -0.00001 0.00000 0.00496 0.00487 2.01962 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09849 -0.00007 0.00000 0.00409 0.00401 2.10251 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01474 0.00001 0.00000 -0.00496 -0.00487 -2.01962 D16 -1.12033 -0.00002 0.00000 -0.03512 -0.03511 -1.15544 D17 -3.06632 -0.00003 0.00000 -0.01894 -0.01883 -3.08515 D18 0.61892 -0.00022 0.00000 -0.05083 -0.05084 0.56808 D19 1.63475 0.00012 0.00000 -0.02747 -0.02750 1.60725 D20 -0.31124 0.00011 0.00000 -0.01129 -0.01121 -0.32245 D21 -2.90919 -0.00008 0.00000 -0.04319 -0.04322 -2.95241 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09758 -0.00008 0.00000 -0.00674 -0.00674 2.09084 D24 -2.17087 -0.00006 0.00000 -0.00191 -0.00196 -2.17283 D25 2.17087 0.00006 0.00000 0.00191 0.00196 2.17283 D26 -2.01474 -0.00001 0.00000 -0.00483 -0.00478 -2.01952 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09758 0.00008 0.00000 0.00674 0.00674 -2.09084 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01474 0.00001 0.00000 0.00483 0.00478 2.01952 D31 1.12033 0.00002 0.00000 0.03512 0.03511 1.15544 D32 -1.63475 -0.00012 0.00000 0.02747 0.02750 -1.60725 D33 -0.61892 0.00022 0.00000 0.05083 0.05084 -0.56808 D34 2.90919 0.00008 0.00000 0.04319 0.04322 2.95241 D35 3.06632 0.00003 0.00000 0.01894 0.01883 3.08515 D36 0.31124 -0.00011 0.00000 0.01129 0.01121 0.32245 D37 -1.12089 -0.00006 0.00000 -0.03263 -0.03259 -1.15348 D38 0.62508 -0.00035 0.00000 -0.05449 -0.05465 0.57043 D39 -3.06767 -0.00006 0.00000 0.00650 0.00670 -3.06097 D40 1.63425 0.00008 0.00000 -0.02488 -0.02487 1.60937 D41 -2.90297 -0.00022 0.00000 -0.04674 -0.04693 -2.94990 D42 -0.31253 0.00008 0.00000 0.01425 0.01441 -0.29812 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.070644 0.001800 NO RMS Displacement 0.015365 0.001200 NO Predicted change in Energy=-8.175753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659074 -0.748355 2.604468 2 6 0 0.394079 -0.048628 2.044801 3 6 0 0.251994 0.644482 0.854346 4 6 0 -0.081812 -0.918749 -0.570431 5 6 0 -0.035836 -2.061943 0.209803 6 6 0 -0.994640 -2.319829 1.172179 7 1 0 -0.500023 -1.337090 3.488613 8 1 0 1.389780 -0.331562 2.339123 9 1 0 0.914812 -2.555865 0.311825 10 1 0 -2.003823 -1.990258 1.010545 11 1 0 -0.892735 -3.176180 1.812409 12 1 0 -1.660690 -0.383349 2.475132 13 1 0 1.098500 1.137125 0.413525 14 1 0 -0.699476 1.088702 0.627890 15 1 0 -1.041168 -0.511461 -0.830549 16 1 0 0.702869 -0.715637 -1.275140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382743 0.000000 3 C 2.415154 1.384837 0.000000 4 C 3.231447 2.796966 2.141286 0.000000 5 C 2.801493 2.757804 2.796966 1.384837 0.000000 6 C 2.152577 2.801493 3.231447 2.415154 1.382743 7 H 1.074066 2.131700 3.381053 4.101920 3.389908 8 H 2.107588 1.076149 2.109925 3.312986 3.092023 9 H 3.316688 3.092023 3.312986 2.109925 1.076149 10 H 2.427192 3.254158 3.472026 2.709565 2.125864 11 H 2.564427 3.389908 4.101920 3.381053 2.131700 12 H 1.073868 2.125864 2.709565 3.472026 3.254158 13 H 3.382947 2.136183 1.074054 2.566695 3.400332 14 H 2.698754 2.120618 1.074201 2.418128 3.246811 15 H 3.464312 3.246811 2.418128 1.074201 2.120618 16 H 4.111851 3.400332 2.566695 1.074054 2.136183 6 7 8 9 10 6 C 0.000000 7 H 2.564427 0.000000 8 H 3.316688 2.429767 0.000000 9 H 2.107588 3.684990 3.046811 0.000000 10 H 1.073868 2.971340 4.004114 3.053940 0.000000 11 H 1.074066 2.519153 3.684990 2.429767 1.812157 12 H 2.427192 1.812157 3.053940 4.004114 2.201116 13 H 4.111851 4.258307 2.439224 3.698954 4.445376 14 H 3.464312 3.756060 3.051305 3.998586 3.365672 15 H 2.698754 4.430537 3.998586 3.051305 2.550132 16 H 3.382947 4.952423 3.698954 2.439224 3.764996 11 12 13 14 15 11 H 0.000000 12 H 2.971340 0.000000 13 H 4.952423 3.764996 0.000000 14 H 4.430537 2.550132 1.811357 0.000000 15 H 3.756060 3.365672 2.973842 2.191876 0.000000 16 H 4.258307 4.445376 2.537881 2.973842 1.811357 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 0.181638 1.207030 1.076288 2 6 0 -0.421140 -0.000057 1.378902 3 6 0 0.181638 -1.208117 1.070643 4 6 0 0.181638 -1.208117 -1.070643 5 6 0 -0.421140 -0.000057 -1.378902 6 6 0 0.181638 1.207030 -1.076288 7 1 0 -0.341818 2.126822 1.259577 8 1 0 -1.487544 0.000446 1.523405 9 1 0 -1.487544 0.000446 -1.523405 10 1 0 1.252708 1.280589 -1.100558 11 1 0 -0.341818 2.126822 -1.259577 12 1 0 1.252708 1.280589 1.100558 13 1 0 -0.329940 -2.131458 1.268941 14 1 0 1.253783 -1.269538 1.095938 15 1 0 1.253783 -1.269538 -1.095938 16 1 0 -0.329940 -2.131458 -1.268941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161219 3.7712027 2.3866432 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 228.7993861418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973976 0.000000 0.000000 -0.226652 Ang= -26.20 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602539476 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 0.004140686 0.000482268 -0.001716268 2 6 -0.003972075 0.001398132 0.000531992 3 6 -0.000312625 -0.003716875 0.000384337 4 6 0.000468847 -0.000057197 0.003719882 5 6 -0.004207615 0.000295085 -0.000473359 6 6 0.004185709 0.000693115 -0.001524095 7 1 -0.000077826 0.001054258 0.000270193 8 1 0.000028071 0.000870372 0.000694831 9 1 -0.000315547 -0.000738810 -0.000771827 10 1 -0.000006274 -0.000459620 -0.000673378 11 1 -0.000370059 -0.000314286 -0.000977140 12 1 0.000238341 0.000685927 0.000370710 13 1 -0.000068686 -0.000085760 0.000708844 14 1 0.000420879 0.001169753 0.000448868 15 1 0.000041052 -0.000608996 -0.001172340 16 1 -0.000192880 -0.000667367 0.000178749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004207615 RMS 0.001551304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004315771 RMS 0.000930335 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 0.01410 0.01447 0.01764 Eigenvalues --- 0.02069 0.04121 0.04707 0.05299 0.06276 Eigenvalues --- 0.06420 0.06482 0.06611 0.06696 0.07029 Eigenvalues --- 0.07915 0.08035 0.08150 0.08261 0.08665 Eigenvalues --- 0.09491 0.09877 0.14885 0.14943 0.14998 Eigenvalues --- 0.15759 0.19170 0.26148 0.36024 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36093 Eigenvalues --- 0.36222 0.36369 0.37534 0.39312 0.39857 Eigenvalues --- 0.41546 0.475701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.67177 -0.47932 -0.18607 -0.18607 0.16797 R13 D20 D36 D35 D17 1 0.16797 0.13713 -0.13713 -0.10676 0.10676 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06447 0.16797 -0.00180 -0.17617 2 R2 -0.58110 -0.47932 0.00000 0.00603 3 R3 0.00412 -0.00265 -0.00111 0.01410 4 R4 0.00342 -0.00066 0.00000 0.01447 5 R5 -0.06494 -0.18607 -0.00185 0.01764 6 R6 -0.00001 0.02224 0.00000 0.02069 7 R7 0.57696 0.67177 0.00000 0.04121 8 R8 -0.00422 -0.00523 -0.00030 0.04707 9 R9 -0.00351 -0.00316 0.00000 0.05299 10 R10 -0.06494 -0.18607 0.00000 0.06276 11 R11 -0.00351 -0.00316 0.00000 0.06420 12 R12 -0.00422 -0.00523 0.00006 0.06482 13 R13 0.06447 0.16797 0.00000 0.06611 14 R14 -0.00001 0.02224 0.00095 0.06696 15 R15 0.00342 -0.00066 -0.00140 0.07029 16 R16 0.00412 -0.00265 0.00000 0.07915 17 A1 0.10946 0.09791 0.00017 0.08035 18 A2 -0.04251 -0.04382 0.00080 0.08150 19 A3 -0.01857 -0.00896 0.00000 0.08261 20 A4 0.04540 -0.02368 0.00000 0.08665 21 A5 0.00714 0.03787 0.00057 0.09491 22 A6 -0.01667 -0.00007 0.00076 0.09877 23 A7 -0.00038 -0.03995 0.00201 0.14885 24 A8 -0.01021 0.02334 0.00000 0.14943 25 A9 0.01003 0.02498 0.00185 0.14998 26 A10 -0.10637 -0.09710 0.00000 0.15759 27 A11 0.04454 0.04060 0.00000 0.19170 28 A12 0.01949 0.02561 0.00091 0.26148 29 A13 -0.04557 -0.02176 0.00000 0.36024 30 A14 -0.01113 -0.04608 0.00000 0.36030 31 A15 0.01762 0.01551 0.00000 0.36030 32 A16 -0.10637 -0.09710 -0.00001 0.36056 33 A17 -0.01113 -0.04608 0.00000 0.36059 34 A18 -0.04557 -0.02176 0.00000 0.36059 35 A19 0.01949 0.02561 -0.00053 0.36093 36 A20 0.04454 0.04060 -0.00022 0.36222 37 A21 0.01762 0.01551 0.00000 0.36369 38 A22 -0.00038 -0.03995 -0.00026 0.37534 39 A23 0.01003 0.02498 0.00000 0.39312 40 A24 -0.01021 0.02334 0.00041 0.39857 41 A25 0.10946 0.09791 0.00000 0.41546 42 A26 0.00714 0.03787 -0.00741 0.47570 43 A27 0.04540 -0.02368 0.000001000.00000 44 A28 -0.01857 -0.00896 0.000001000.00000 45 A29 -0.04251 -0.04382 0.000001000.00000 46 A30 -0.01667 -0.00007 0.000001000.00000 47 D1 0.05223 0.06972 0.000001000.00000 48 D2 0.05179 0.03901 0.000001000.00000 49 D3 0.16475 0.08851 0.000001000.00000 50 D4 0.16431 0.05780 0.000001000.00000 51 D5 -0.01642 -0.03152 0.000001000.00000 52 D6 -0.01686 -0.06223 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00000 -0.01655 0.000001000.00000 55 D9 0.01063 -0.02160 0.000001000.00000 56 D10 -0.01063 0.02160 0.000001000.00000 57 D11 -0.01064 0.00505 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.01655 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01064 -0.00505 0.000001000.00000 62 D16 0.05823 0.02997 0.000001000.00000 63 D17 0.16936 0.10676 0.000001000.00000 64 D18 -0.01126 -0.07345 0.000001000.00000 65 D19 0.05448 0.06034 0.000001000.00000 66 D20 0.16561 0.13713 0.000001000.00000 67 D21 -0.01501 -0.04308 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00036 -0.00150 0.000001000.00000 70 D24 0.01064 0.00173 0.000001000.00000 71 D25 -0.01064 -0.00173 0.000001000.00000 72 D26 -0.01029 -0.00322 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00036 0.00150 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01029 0.00322 0.000001000.00000 77 D31 -0.05823 -0.02997 0.000001000.00000 78 D32 -0.05448 -0.06034 0.000001000.00000 79 D33 0.01126 0.07345 0.000001000.00000 80 D34 0.01501 0.04308 0.000001000.00000 81 D35 -0.16936 -0.10676 0.000001000.00000 82 D36 -0.16561 -0.13713 0.000001000.00000 83 D37 -0.05223 -0.06972 0.000001000.00000 84 D38 0.01642 0.03152 0.000001000.00000 85 D39 -0.16475 -0.08851 0.000001000.00000 86 D40 -0.05179 -0.03901 0.000001000.00000 87 D41 0.01686 0.06223 0.000001000.00000 88 D42 -0.16431 -0.05780 0.000001000.00000 RFO step: Lambda0=1.846949244D-05 Lambda=-5.02510799D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01295114 RMS(Int)= 0.00015736 Iteration 2 RMS(Cart)= 0.00017490 RMS(Int)= 0.00007358 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007358 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00432 0.00000 -0.00334 -0.00334 2.60967 R2 4.06778 0.00238 0.00000 -0.02590 -0.02590 4.04188 R3 2.02969 -0.00037 0.00000 -0.00021 -0.00021 2.02948 R4 2.02932 -0.00003 0.00000 0.00076 0.00076 2.03007 R5 2.61696 -0.00261 0.00000 -0.00627 -0.00627 2.61070 R6 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R7 4.04644 0.00017 0.00000 -0.01080 -0.01080 4.03564 R8 2.02967 -0.00038 0.00000 -0.00031 -0.00031 2.02936 R9 2.02995 0.00002 0.00000 0.00041 0.00041 2.03035 R10 2.61696 -0.00261 0.00000 -0.00627 -0.00627 2.61070 R11 2.02995 0.00002 0.00000 0.00041 0.00041 2.03035 R12 2.02967 -0.00038 0.00000 -0.00031 -0.00031 2.02936 R13 2.61300 -0.00432 0.00000 -0.00334 -0.00334 2.60967 R14 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R15 2.02932 -0.00003 0.00000 0.00076 0.00076 2.03007 R16 2.02969 -0.00037 0.00000 -0.00021 -0.00021 2.02948 A1 1.79143 0.00034 0.00000 0.01229 0.01222 1.80365 A2 2.09183 -0.00020 0.00000 -0.00533 -0.00559 2.08624 A3 2.08248 -0.00038 0.00000 -0.00593 -0.00611 2.07637 A4 1.74228 0.00096 0.00000 0.01515 0.01520 1.75748 A5 1.59340 -0.00016 0.00000 0.00734 0.00741 1.60081 A6 2.00818 0.00004 0.00000 -0.00530 -0.00553 2.00266 A7 2.12124 -0.00018 0.00000 0.00006 0.00002 2.12126 A8 2.04987 -0.00001 0.00000 0.00019 0.00020 2.05007 A9 2.05062 0.00009 0.00000 0.00064 0.00065 2.05128 A10 1.79527 0.00063 0.00000 0.00958 0.00952 1.80479 A11 2.09615 -0.00064 0.00000 -0.00813 -0.00823 2.08793 A12 2.07040 0.00012 0.00000 0.00245 0.00238 2.07278 A13 1.75649 0.00052 0.00000 0.00939 0.00947 1.76595 A14 1.59435 0.00002 0.00000 0.00198 0.00198 1.59632 A15 2.00633 -0.00004 0.00000 -0.00461 -0.00467 2.00165 A16 1.79527 0.00063 0.00000 0.00958 0.00952 1.80479 A17 1.59435 0.00002 0.00000 0.00198 0.00198 1.59632 A18 1.75649 0.00052 0.00000 0.00939 0.00947 1.76595 A19 2.07040 0.00012 0.00000 0.00245 0.00238 2.07278 A20 2.09615 -0.00064 0.00000 -0.00813 -0.00823 2.08793 A21 2.00633 -0.00004 0.00000 -0.00461 -0.00467 2.00165 A22 2.12124 -0.00018 0.00000 0.00006 0.00002 2.12126 A23 2.05062 0.00009 0.00000 0.00064 0.00065 2.05128 A24 2.04987 -0.00001 0.00000 0.00019 0.00020 2.05007 A25 1.79143 0.00034 0.00000 0.01229 0.01222 1.80365 A26 1.59340 -0.00016 0.00000 0.00734 0.00741 1.60081 A27 1.74228 0.00096 0.00000 0.01515 0.01520 1.75748 A28 2.08248 -0.00038 0.00000 -0.00593 -0.00611 2.07637 A29 2.09183 -0.00020 0.00000 -0.00533 -0.00559 2.08624 A30 2.00818 0.00004 0.00000 -0.00530 -0.00553 2.00266 D1 1.15348 -0.00098 0.00000 -0.02179 -0.02181 1.13167 D2 -1.60937 -0.00072 0.00000 -0.02455 -0.02454 -1.63392 D3 3.06097 0.00035 0.00000 0.00300 0.00290 3.06387 D4 0.29812 0.00061 0.00000 0.00024 0.00017 0.29829 D5 -0.57043 -0.00088 0.00000 -0.03607 -0.03600 -0.60644 D6 2.94990 -0.00062 0.00000 -0.03882 -0.03874 2.91116 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10251 0.00038 0.00000 0.00220 0.00223 -2.10028 D9 2.16106 0.00027 0.00000 0.00447 0.00453 2.16560 D10 -2.16106 -0.00027 0.00000 -0.00447 -0.00453 -2.16560 D11 2.01962 0.00011 0.00000 -0.00228 -0.00231 2.01731 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10251 -0.00038 0.00000 -0.00220 -0.00223 2.10028 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01962 -0.00011 0.00000 0.00228 0.00231 -2.01731 D16 -1.15544 0.00084 0.00000 0.02320 0.02320 -1.13224 D17 -3.08515 0.00004 0.00000 0.00851 0.00858 -3.07657 D18 0.56808 0.00127 0.00000 0.03194 0.03193 0.60001 D19 1.60725 0.00055 0.00000 0.02586 0.02584 1.63310 D20 -0.32245 -0.00024 0.00000 0.01117 0.01122 -0.31123 D21 -2.95241 0.00099 0.00000 0.03460 0.03458 -2.91783 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09084 0.00023 0.00000 0.00460 0.00458 2.09542 D24 -2.17283 0.00025 0.00000 0.00141 0.00137 -2.17146 D25 2.17283 -0.00025 0.00000 -0.00141 -0.00137 2.17146 D26 -2.01952 -0.00002 0.00000 0.00319 0.00321 -2.01630 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09084 -0.00023 0.00000 -0.00460 -0.00458 -2.09542 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01952 0.00002 0.00000 -0.00319 -0.00321 2.01630 D31 1.15544 -0.00084 0.00000 -0.02320 -0.02320 1.13224 D32 -1.60725 -0.00055 0.00000 -0.02586 -0.02584 -1.63310 D33 -0.56808 -0.00127 0.00000 -0.03194 -0.03193 -0.60001 D34 2.95241 -0.00099 0.00000 -0.03460 -0.03458 2.91783 D35 3.08515 -0.00004 0.00000 -0.00851 -0.00858 3.07657 D36 0.32245 0.00024 0.00000 -0.01117 -0.01122 0.31123 D37 -1.15348 0.00098 0.00000 0.02179 0.02181 -1.13167 D38 0.57043 0.00088 0.00000 0.03607 0.03600 0.60644 D39 -3.06097 -0.00035 0.00000 -0.00300 -0.00290 -3.06387 D40 1.60937 0.00072 0.00000 0.02455 0.02454 1.63392 D41 -2.94990 0.00062 0.00000 0.03882 0.03874 -2.91116 D42 -0.29812 -0.00061 0.00000 -0.00024 -0.00017 -0.29829 Item Value Threshold Converged? Maximum Force 0.004316 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.060696 0.001800 NO RMS Displacement 0.012952 0.001200 NO Predicted change in Energy=-2.466211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656577 -0.753784 2.599540 2 6 0 0.389511 -0.039401 2.049582 3 6 0 0.251210 0.640307 0.854814 4 6 0 -0.081705 -0.918750 -0.566159 5 6 0 -0.043274 -2.066156 0.202334 6 6 0 -0.990006 -2.315251 1.176370 7 1 0 -0.493631 -1.328800 3.491830 8 1 0 1.386489 -0.299444 2.361597 9 1 0 0.899708 -2.579067 0.283877 10 1 0 -2.001955 -1.994032 1.012578 11 1 0 -0.889208 -3.181307 1.803398 12 1 0 -1.658476 -0.385500 2.478643 13 1 0 1.101093 1.136167 0.424627 14 1 0 -0.696104 1.091232 0.623226 15 1 0 -1.037569 -0.507864 -0.834239 16 1 0 0.703251 -0.726950 -1.273476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380977 0.000000 3 C 2.410733 1.381521 0.000000 4 C 3.221698 2.799535 2.135569 0.000000 5 C 2.800903 2.776214 2.799535 1.381521 0.000000 6 C 2.138870 2.800903 3.221698 2.410733 1.380977 7 H 1.073954 2.126633 3.374318 4.099402 3.401073 8 H 2.106457 1.076541 2.107697 3.333300 3.134950 9 H 3.334062 3.134950 3.333300 2.107697 1.076541 10 H 2.422128 3.258077 3.470070 2.708506 2.120880 11 H 2.565312 3.401073 4.099402 3.374318 2.126633 12 H 1.074267 2.120880 2.708506 3.470070 3.258077 13 H 3.375139 2.128095 1.073890 2.569699 3.407913 14 H 2.703971 2.119288 1.074416 2.414985 3.251529 15 H 3.463592 3.251529 2.414985 1.074416 2.119288 16 H 4.104887 3.407913 2.569699 1.073890 2.128095 6 7 8 9 10 6 C 0.000000 7 H 2.565312 0.000000 8 H 3.334062 2.423191 0.000000 9 H 2.106457 3.714232 3.122588 0.000000 10 H 1.074267 2.977291 4.021572 3.048429 0.000000 11 H 1.073954 2.537531 3.714232 2.423191 1.809206 12 H 2.422128 1.809206 3.048429 4.021572 2.203338 13 H 4.104887 4.245814 2.427814 3.723349 4.446655 14 H 3.463592 3.758515 3.048459 4.016574 3.372787 15 H 2.703971 4.436742 4.016574 3.048459 2.559193 16 H 3.375139 4.950039 3.723349 2.427814 3.761606 11 12 13 14 15 11 H 0.000000 12 H 2.977291 0.000000 13 H 4.950039 3.761606 0.000000 14 H 4.436742 2.559193 1.808695 0.000000 15 H 3.758515 3.372787 2.976821 2.190414 0.000000 16 H 4.245814 4.446655 2.552066 2.976821 1.808695 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178998 1.205151 1.069435 2 6 0 -0.415023 -0.000123 1.388107 3 6 0 0.178998 -1.205582 1.067785 4 6 0 0.178998 -1.205582 -1.067785 5 6 0 -0.415023 -0.000123 -1.388107 6 6 0 0.178998 1.205151 -1.069435 7 1 0 -0.343600 2.121958 1.268765 8 1 0 -1.477543 0.000530 1.561294 9 1 0 -1.477543 0.000530 -1.561294 10 1 0 1.250033 1.281935 -1.101669 11 1 0 -0.343600 2.121958 -1.268765 12 1 0 1.250033 1.281935 1.101669 13 1 0 -0.337397 -2.123846 1.276033 14 1 0 1.250670 -1.277250 1.095207 15 1 0 1.250670 -1.277250 -1.095207 16 1 0 -0.337397 -2.123846 -1.276033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388694 3.7659366 2.3853355 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 228.9575923269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000282 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602786547 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 0.000471847 -0.000261610 0.000687687 2 6 -0.000310299 0.000007735 0.000188238 3 6 0.000095893 0.000311156 -0.000325713 4 6 0.000087979 0.000274096 -0.000359490 5 6 -0.000336029 -0.000112758 0.000078417 6 6 0.000365796 -0.000758252 0.000235032 7 1 -0.000235508 0.000266841 0.000236941 8 1 -0.000116636 0.000127612 -0.000093133 9 1 -0.000120693 0.000108615 -0.000110447 10 1 0.000103735 0.000297350 0.000157029 11 1 -0.000333952 -0.000194180 -0.000183247 12 1 -0.000001564 -0.000195771 -0.000292416 13 1 0.000030930 -0.000037762 -0.000141419 14 1 0.000135035 0.000108196 0.000037304 15 1 0.000096106 -0.000074110 -0.000128856 16 1 0.000067360 0.000132840 0.000014073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758252 RMS 0.000250566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536045 RMS 0.000178687 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 0.04671 0.05328 0.06282 Eigenvalues --- 0.06468 0.06506 0.06650 0.06722 0.07195 Eigenvalues --- 0.07883 0.08033 0.08278 0.08366 0.08688 Eigenvalues --- 0.09582 0.09927 0.14544 0.14956 0.14958 Eigenvalues --- 0.15916 0.19249 0.25860 0.36025 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36092 Eigenvalues --- 0.36235 0.36369 0.37475 0.39335 0.39869 Eigenvalues --- 0.41568 0.481681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.65583 -0.49791 -0.18148 -0.18148 0.17135 R13 D20 D36 D35 D17 1 0.17135 0.13632 -0.13632 -0.11188 0.11188 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.17135 -0.00039 -0.17187 2 R2 -0.58026 -0.49791 0.00000 0.00600 3 R3 0.00415 -0.00238 0.00000 0.01425 4 R4 0.00345 -0.00074 -0.00021 0.01535 5 R5 -0.06470 -0.18148 -0.00005 0.01689 6 R6 0.00000 0.02207 0.00000 0.02065 7 R7 0.57855 0.65583 0.00000 0.04147 8 R8 -0.00419 -0.00489 0.00006 0.04671 9 R9 -0.00348 -0.00418 0.00000 0.05328 10 R10 -0.06470 -0.18148 0.00000 0.06282 11 R11 -0.00348 -0.00418 0.00000 0.06468 12 R12 -0.00419 -0.00489 0.00014 0.06506 13 R13 0.06450 0.17135 0.00000 0.06650 14 R14 0.00000 0.02207 0.00008 0.06722 15 R15 0.00345 -0.00074 -0.00011 0.07195 16 R16 0.00415 -0.00238 0.00000 0.07883 17 A1 0.10885 0.09742 0.00014 0.08033 18 A2 -0.04542 -0.04107 0.00000 0.08278 19 A3 -0.02073 -0.01505 -0.00040 0.08366 20 A4 0.04618 -0.01783 0.00000 0.08688 21 A5 0.00822 0.03787 0.00002 0.09582 22 A6 -0.01830 -0.00381 0.00005 0.09927 23 A7 -0.00017 -0.04219 0.00064 0.14544 24 A8 -0.00994 0.02446 0.00009 0.14956 25 A9 0.00989 0.02398 0.00000 0.14958 26 A10 -0.10755 -0.09761 0.00000 0.15916 27 A11 0.04631 0.04405 0.00000 0.19249 28 A12 0.02069 0.02578 0.00103 0.25860 29 A13 -0.04611 -0.03072 -0.00003 0.36025 30 A14 -0.00979 -0.03677 0.00000 0.36030 31 A15 0.01849 0.01574 0.00000 0.36030 32 A16 -0.10755 -0.09761 -0.00006 0.36057 33 A17 -0.00979 -0.03677 0.00000 0.36059 34 A18 -0.04611 -0.03072 0.00000 0.36059 35 A19 0.02069 0.02578 0.00004 0.36092 36 A20 0.04631 0.04405 -0.00006 0.36235 37 A21 0.01849 0.01574 0.00000 0.36369 38 A22 -0.00017 -0.04219 -0.00051 0.37475 39 A23 0.00989 0.02398 0.00000 0.39335 40 A24 -0.00994 0.02446 0.00021 0.39869 41 A25 0.10885 0.09742 0.00000 0.41568 42 A26 0.00822 0.03787 0.00077 0.48168 43 A27 0.04618 -0.01783 0.000001000.00000 44 A28 -0.02073 -0.01505 0.000001000.00000 45 A29 -0.04542 -0.04107 0.000001000.00000 46 A30 -0.01830 -0.00380 0.000001000.00000 47 D1 0.05353 0.07281 0.000001000.00000 48 D2 0.05215 0.04847 0.000001000.00000 49 D3 0.16528 0.09921 0.000001000.00000 50 D4 0.16390 0.07488 0.000001000.00000 51 D5 -0.01481 -0.02585 0.000001000.00000 52 D6 -0.01619 -0.05019 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00031 -0.01229 0.000001000.00000 55 D9 0.01151 -0.01466 0.000001000.00000 56 D10 -0.01151 0.01466 0.000001000.00000 57 D11 -0.01120 0.00237 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00031 0.01229 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01120 -0.00237 0.000001000.00000 62 D16 0.05608 0.02595 0.000001000.00000 63 D17 0.16711 0.11188 0.000001000.00000 64 D18 -0.01268 -0.06727 0.000001000.00000 65 D19 0.05339 0.05038 0.000001000.00000 66 D20 0.16441 0.13632 0.000001000.00000 67 D21 -0.01538 -0.04283 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00070 -0.00016 0.000001000.00000 70 D24 0.01177 0.00372 0.000001000.00000 71 D25 -0.01177 -0.00372 0.000001000.00000 72 D26 -0.01106 -0.00388 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00070 0.00016 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01106 0.00388 0.000001000.00000 77 D31 -0.05608 -0.02595 0.000001000.00000 78 D32 -0.05339 -0.05038 0.000001000.00000 79 D33 0.01268 0.06727 0.000001000.00000 80 D34 0.01538 0.04283 0.000001000.00000 81 D35 -0.16711 -0.11188 0.000001000.00000 82 D36 -0.16441 -0.13632 0.000001000.00000 83 D37 -0.05353 -0.07281 0.000001000.00000 84 D38 0.01481 0.02585 0.000001000.00000 85 D39 -0.16528 -0.09921 0.000001000.00000 86 D40 -0.05215 -0.04847 0.000001000.00000 87 D41 0.01619 0.05019 0.000001000.00000 88 D42 -0.16390 -0.07488 0.000001000.00000 RFO step: Lambda0=8.784445423D-07 Lambda=-1.49113270D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231740 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 ClnCor: largest displacement from symmetrization is 4.04D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60967 0.00027 0.00000 0.00163 0.00163 2.61130 R2 4.04188 0.00044 0.00000 -0.00241 -0.00241 4.03947 R3 2.02948 0.00002 0.00000 0.00011 0.00011 2.02959 R4 2.03007 -0.00003 0.00000 0.00009 0.00009 2.03016 R5 2.61070 0.00054 0.00000 0.00098 0.00098 2.61168 R6 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R7 4.03564 0.00001 0.00000 -0.00041 -0.00041 4.03523 R8 2.02936 0.00006 0.00000 0.00024 0.00024 2.02959 R9 2.03035 -0.00008 0.00000 -0.00014 -0.00014 2.03021 R10 2.61070 0.00054 0.00000 0.00098 0.00098 2.61168 R11 2.03035 -0.00008 0.00000 -0.00014 -0.00014 2.03021 R12 2.02936 0.00006 0.00000 0.00024 0.00024 2.02959 R13 2.60967 0.00027 0.00000 0.00163 0.00163 2.61130 R14 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R15 2.03007 -0.00003 0.00000 0.00009 0.00009 2.03016 R16 2.02948 0.00002 0.00000 0.00011 0.00011 2.02959 A1 1.80365 -0.00007 0.00000 0.00129 0.00129 1.80494 A2 2.08624 0.00010 0.00000 0.00052 0.00052 2.08675 A3 2.07637 -0.00004 0.00000 -0.00065 -0.00065 2.07572 A4 1.75748 0.00029 0.00000 0.00258 0.00258 1.76007 A5 1.60081 -0.00027 0.00000 -0.00203 -0.00203 1.59878 A6 2.00266 -0.00004 0.00000 -0.00094 -0.00094 2.00172 A7 2.12126 0.00048 0.00000 0.00119 0.00119 2.12245 A8 2.05007 -0.00020 0.00000 -0.00006 -0.00006 2.05001 A9 2.05128 -0.00027 0.00000 -0.00070 -0.00070 2.05057 A10 1.80479 -0.00001 0.00000 0.00096 0.00096 1.80575 A11 2.08793 0.00004 0.00000 0.00005 0.00005 2.08798 A12 2.07278 0.00001 0.00000 0.00069 0.00069 2.07346 A13 1.76595 0.00001 0.00000 -0.00034 -0.00034 1.76561 A14 1.59632 -0.00002 0.00000 -0.00110 -0.00110 1.59522 A15 2.00165 -0.00004 0.00000 -0.00055 -0.00055 2.00111 A16 1.80479 -0.00001 0.00000 0.00096 0.00096 1.80575 A17 1.59632 -0.00002 0.00000 -0.00110 -0.00110 1.59522 A18 1.76595 0.00001 0.00000 -0.00034 -0.00034 1.76561 A19 2.07278 0.00001 0.00000 0.00069 0.00069 2.07346 A20 2.08793 0.00004 0.00000 0.00005 0.00005 2.08798 A21 2.00165 -0.00004 0.00000 -0.00055 -0.00055 2.00111 A22 2.12126 0.00048 0.00000 0.00119 0.00119 2.12245 A23 2.05128 -0.00027 0.00000 -0.00070 -0.00070 2.05057 A24 2.05007 -0.00020 0.00000 -0.00006 -0.00006 2.05001 A25 1.80365 -0.00007 0.00000 0.00129 0.00129 1.80494 A26 1.60081 -0.00027 0.00000 -0.00203 -0.00203 1.59878 A27 1.75748 0.00029 0.00000 0.00258 0.00258 1.76007 A28 2.07637 -0.00004 0.00000 -0.00065 -0.00065 2.07572 A29 2.08624 0.00010 0.00000 0.00052 0.00052 2.08675 A30 2.00266 -0.00004 0.00000 -0.00094 -0.00094 2.00172 D1 1.13167 -0.00019 0.00000 -0.00292 -0.00292 1.12875 D2 -1.63392 -0.00016 0.00000 -0.00403 -0.00403 -1.63795 D3 3.06387 0.00017 0.00000 0.00143 0.00143 3.06530 D4 0.29829 0.00020 0.00000 0.00032 0.00032 0.29861 D5 -0.60644 0.00019 0.00000 -0.00106 -0.00106 -0.60750 D6 2.91116 0.00021 0.00000 -0.00217 -0.00217 2.90899 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10028 0.00014 0.00000 0.00105 0.00105 -2.09923 D9 2.16560 0.00021 0.00000 0.00215 0.00215 2.16775 D10 -2.16560 -0.00021 0.00000 -0.00215 -0.00215 -2.16775 D11 2.01731 -0.00007 0.00000 -0.00110 -0.00110 2.01621 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10028 -0.00014 0.00000 -0.00105 -0.00105 2.09923 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01731 0.00007 0.00000 0.00110 0.00110 -2.01621 D16 -1.13224 0.00016 0.00000 0.00309 0.00309 -1.12915 D17 -3.07657 0.00013 0.00000 0.00281 0.00282 -3.07376 D18 0.60001 0.00013 0.00000 0.00258 0.00258 0.60260 D19 1.63310 0.00015 0.00000 0.00434 0.00434 1.63743 D20 -0.31123 0.00012 0.00000 0.00406 0.00406 -0.30717 D21 -2.91783 0.00012 0.00000 0.00383 0.00383 -2.91400 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09542 0.00000 0.00000 0.00056 0.00056 2.09598 D24 -2.17146 -0.00004 0.00000 -0.00030 -0.00030 -2.17176 D25 2.17146 0.00004 0.00000 0.00030 0.00030 2.17176 D26 -2.01630 0.00005 0.00000 0.00086 0.00086 -2.01545 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09542 0.00000 0.00000 -0.00056 -0.00056 -2.09598 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01630 -0.00005 0.00000 -0.00086 -0.00086 2.01545 D31 1.13224 -0.00016 0.00000 -0.00309 -0.00309 1.12915 D32 -1.63310 -0.00015 0.00000 -0.00434 -0.00434 -1.63743 D33 -0.60001 -0.00013 0.00000 -0.00258 -0.00258 -0.60260 D34 2.91783 -0.00012 0.00000 -0.00383 -0.00383 2.91400 D35 3.07657 -0.00013 0.00000 -0.00281 -0.00282 3.07376 D36 0.31123 -0.00012 0.00000 -0.00406 -0.00406 0.30717 D37 -1.13167 0.00019 0.00000 0.00292 0.00292 -1.12875 D38 0.60644 -0.00019 0.00000 0.00106 0.00106 0.60750 D39 -3.06387 -0.00017 0.00000 -0.00143 -0.00143 -3.06530 D40 1.63392 0.00016 0.00000 0.00403 0.00403 1.63795 D41 -2.91116 -0.00021 0.00000 0.00217 0.00217 -2.90899 D42 -0.29829 -0.00020 0.00000 -0.00032 -0.00032 -0.29861 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.009652 0.001800 NO RMS Displacement 0.002317 0.001200 NO Predicted change in Energy=-7.019389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656460 -0.755269 2.600184 2 6 0 0.388898 -0.038121 2.050271 3 6 0 0.251563 0.640609 0.854237 4 6 0 -0.081318 -0.918289 -0.566591 5 6 0 -0.044291 -2.066771 0.201296 6 6 0 -0.989691 -2.315805 1.177862 7 1 0 -0.493780 -1.327955 3.494092 8 1 0 1.386112 -0.294336 2.364533 9 1 0 0.897577 -2.582170 0.279330 10 1 0 -2.001564 -1.993276 1.015889 11 1 0 -0.890012 -3.183527 1.802866 12 1 0 -1.658962 -0.388856 2.478207 13 1 0 1.101934 1.135905 0.424053 14 1 0 -0.695208 1.091520 0.620761 15 1 0 -1.036270 -0.505693 -0.834988 16 1 0 0.704230 -0.726566 -1.273461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381839 0.000000 3 C 2.412739 1.382039 0.000000 4 C 3.222705 2.800672 2.135351 0.000000 5 C 2.801687 2.778810 2.800672 1.382039 0.000000 6 C 2.137595 2.801687 3.222705 2.412739 1.381839 7 H 1.074014 2.127772 3.376332 4.102085 3.404467 8 H 2.107152 1.076495 2.107681 3.336788 3.141206 9 H 3.337509 3.141206 3.336788 2.107681 1.076495 10 H 2.419082 3.256822 3.469879 2.710569 2.121292 11 H 2.566456 3.404467 4.102085 3.376332 2.127772 12 H 1.074312 2.121292 2.710569 3.469879 3.256822 13 H 3.376986 2.128695 1.074015 2.569275 3.408898 14 H 2.707442 2.120111 1.074340 2.413711 3.251837 15 H 3.465104 3.251837 2.413711 1.074340 2.120111 16 H 4.105780 3.408898 2.569275 1.074015 2.128695 6 7 8 9 10 6 C 0.000000 7 H 2.566456 0.000000 8 H 3.337509 2.424514 0.000000 9 H 2.107152 3.720703 3.133835 0.000000 10 H 1.074312 2.976165 4.022634 3.048661 0.000000 11 H 1.074014 2.541730 3.720703 2.424514 1.808750 12 H 2.419082 1.808750 3.048661 4.022634 2.197707 13 H 4.105780 4.247594 2.427305 3.726498 4.446768 14 H 3.465104 3.761710 3.048479 4.018649 3.373227 15 H 2.707442 4.439746 4.018649 3.048479 2.563287 16 H 3.376986 4.952420 3.726498 2.427305 3.763907 11 12 13 14 15 11 H 0.000000 12 H 2.976165 0.000000 13 H 4.952420 3.763907 0.000000 14 H 4.439746 2.563287 1.808420 0.000000 15 H 3.761710 3.373227 2.975221 2.187834 0.000000 16 H 4.247594 4.446768 2.551180 2.975221 1.808420 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178557 1.206265 1.068798 2 6 0 -0.414132 -0.000140 1.389405 3 6 0 0.178557 -1.206474 1.067675 4 6 0 0.178557 -1.206474 -1.067675 5 6 0 -0.414132 -0.000140 -1.389405 6 6 0 0.178557 1.206265 -1.068798 7 1 0 -0.343000 2.123137 1.270865 8 1 0 -1.475890 0.000125 1.566918 9 1 0 -1.475890 0.000125 -1.566918 10 1 0 1.249683 1.283285 -1.098854 11 1 0 -0.343000 2.123137 -1.270865 12 1 0 1.249683 1.283285 1.098854 13 1 0 -0.338740 -2.124452 1.275590 14 1 0 1.250056 -1.279997 1.093917 15 1 0 1.250056 -1.279997 -1.093917 16 1 0 -0.338740 -2.124452 -1.275590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342462 3.7649562 2.3827882 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 228.8810757144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.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) = -231.602794685 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 0.000623101 0.000155046 0.000207368 2 6 -0.000520805 -0.000007571 -0.000010613 3 6 0.000058731 0.000070969 0.000241390 4 6 -0.000010354 -0.000252561 -0.000053485 5 6 -0.000491567 0.000129352 0.000114183 6 6 0.000514506 -0.000353509 -0.000256145 7 1 -0.000105286 0.000238035 0.000137984 8 1 -0.000098041 -0.000020529 -0.000126104 9 1 -0.000062442 0.000146181 0.000025841 10 1 0.000123605 0.000219651 0.000068255 11 1 -0.000182974 -0.000125782 -0.000193610 12 1 0.000053442 -0.000108926 -0.000231220 13 1 -0.000005262 -0.000060985 0.000000636 14 1 0.000065381 0.000067679 0.000084719 15 1 0.000029223 -0.000101650 -0.000069612 16 1 0.000008742 0.000004600 0.000060412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623101 RMS 0.000203526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461008 RMS 0.000116427 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 --- -0.16829 0.00600 0.01367 0.01423 0.01857 Eigenvalues --- 0.02064 0.04142 0.04999 0.05320 0.06285 Eigenvalues --- 0.06392 0.06466 0.06654 0.06842 0.07188 Eigenvalues --- 0.07868 0.07879 0.08183 0.08286 0.08697 Eigenvalues --- 0.09585 0.09896 0.13357 0.14967 0.14969 Eigenvalues --- 0.15932 0.19265 0.24769 0.36026 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36098 Eigenvalues --- 0.36241 0.36369 0.37242 0.39337 0.39855 Eigenvalues --- 0.41575 0.492911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.66011 -0.49467 -0.18345 -0.18345 0.16714 R13 D20 D36 D35 D17 1 0.16714 0.12469 -0.12469 -0.10579 0.10579 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.16714 -0.00016 -0.16829 2 R2 -0.58008 -0.49467 0.00000 0.00600 3 R3 0.00416 -0.00267 0.00020 0.01367 4 R4 0.00345 -0.00146 0.00000 0.01423 5 R5 -0.06464 -0.18345 -0.00011 0.01857 6 R6 0.00000 0.02133 0.00000 0.02064 7 R7 0.57895 0.66011 0.00000 0.04142 8 R8 -0.00418 -0.00546 0.00013 0.04999 9 R9 -0.00348 -0.00474 0.00000 0.05320 10 R10 -0.06464 -0.18345 0.00000 0.06285 11 R11 -0.00348 -0.00474 0.00010 0.06392 12 R12 -0.00418 -0.00546 0.00000 0.06466 13 R13 0.06451 0.16714 0.00000 0.06654 14 R14 0.00000 0.02133 0.00013 0.06842 15 R15 0.00345 -0.00146 -0.00001 0.07188 16 R16 0.00416 -0.00267 0.00014 0.07868 17 A1 0.10860 0.09329 0.00000 0.07879 18 A2 -0.04576 -0.04125 -0.00007 0.08183 19 A3 -0.02072 -0.01518 0.00000 0.08286 20 A4 0.04623 -0.02162 0.00000 0.08697 21 A5 0.00842 0.04371 -0.00002 0.09585 22 A6 -0.01834 -0.00240 0.00008 0.09896 23 A7 -0.00011 -0.04284 0.00044 0.13357 24 A8 -0.00989 0.02331 0.00000 0.14967 25 A9 0.00986 0.02398 0.00001 0.14969 26 A10 -0.10774 -0.10194 0.00000 0.15932 27 A11 0.04633 0.04529 0.00000 0.19265 28 A12 0.02064 0.02286 0.00051 0.24769 29 A13 -0.04616 -0.03146 0.00000 0.36026 30 A14 -0.00945 -0.02996 0.00000 0.36030 31 A15 0.01843 0.01667 0.00000 0.36030 32 A16 -0.10774 -0.10194 -0.00001 0.36056 33 A17 -0.00945 -0.02996 0.00000 0.36059 34 A18 -0.04616 -0.03146 0.00000 0.36059 35 A19 0.02064 0.02286 -0.00004 0.36098 36 A20 0.04633 0.04529 -0.00010 0.36241 37 A21 0.01843 0.01667 0.00000 0.36369 38 A22 -0.00011 -0.04284 -0.00031 0.37242 39 A23 0.00986 0.02398 0.00000 0.39337 40 A24 -0.00989 0.02331 0.00011 0.39855 41 A25 0.10860 0.09329 0.00000 0.41575 42 A26 0.00842 0.04371 -0.00068 0.49291 43 A27 0.04623 -0.02162 0.000001000.00000 44 A28 -0.02072 -0.01518 0.000001000.00000 45 A29 -0.04576 -0.04125 0.000001000.00000 46 A30 -0.01834 -0.00240 0.000001000.00000 47 D1 0.05379 0.08214 0.000001000.00000 48 D2 0.05221 0.06310 0.000001000.00000 49 D3 0.16551 0.10096 0.000001000.00000 50 D4 0.16392 0.08192 0.000001000.00000 51 D5 -0.01449 -0.02081 0.000001000.00000 52 D6 -0.01608 -0.03985 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00049 -0.01298 0.000001000.00000 55 D9 0.01174 -0.01773 0.000001000.00000 56 D10 -0.01174 0.01773 0.000001000.00000 57 D11 -0.01125 0.00475 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00049 0.01298 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01125 -0.00475 0.000001000.00000 62 D16 0.05549 0.01646 0.000001000.00000 63 D17 0.16673 0.10579 0.000001000.00000 64 D18 -0.01309 -0.07231 0.000001000.00000 65 D19 0.05303 0.03536 0.000001000.00000 66 D20 0.16427 0.12469 0.000001000.00000 67 D21 -0.01555 -0.05341 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00077 -0.00192 0.000001000.00000 70 D24 0.01192 0.00448 0.000001000.00000 71 D25 -0.01192 -0.00448 0.000001000.00000 72 D26 -0.01115 -0.00640 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00077 0.00192 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01115 0.00640 0.000001000.00000 77 D31 -0.05549 -0.01646 0.000001000.00000 78 D32 -0.05303 -0.03536 0.000001000.00000 79 D33 0.01309 0.07231 0.000001000.00000 80 D34 0.01555 0.05341 0.000001000.00000 81 D35 -0.16673 -0.10579 0.000001000.00000 82 D36 -0.16427 -0.12469 0.000001000.00000 83 D37 -0.05379 -0.08214 0.000001000.00000 84 D38 0.01449 0.02081 0.000001000.00000 85 D39 -0.16551 -0.10096 0.000001000.00000 86 D40 -0.05221 -0.06310 0.000001000.00000 87 D41 0.01608 0.03985 0.000001000.00000 88 D42 -0.16392 -0.08192 0.000001000.00000 RFO step: Lambda0=1.607895740D-07 Lambda=-8.38444899D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182572 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 -0.00046 0.00000 -0.00120 -0.00120 2.61010 R2 4.03947 0.00032 0.00000 0.00294 0.00294 4.04241 R3 2.02959 -0.00003 0.00000 -0.00012 -0.00012 2.02947 R4 2.03016 -0.00006 0.00000 -0.00015 -0.00015 2.03001 R5 2.61168 -0.00022 0.00000 -0.00087 -0.00087 2.61081 R6 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R7 4.03523 0.00014 0.00000 0.00294 0.00294 4.03816 R8 2.02959 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R9 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R10 2.61168 -0.00022 0.00000 -0.00087 -0.00087 2.61081 R11 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R12 2.02959 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R13 2.61130 -0.00046 0.00000 -0.00120 -0.00120 2.61010 R14 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R15 2.03016 -0.00006 0.00000 -0.00015 -0.00015 2.03001 R16 2.02959 -0.00003 0.00000 -0.00012 -0.00012 2.02947 A1 1.80494 -0.00003 0.00000 -0.00006 -0.00006 1.80489 A2 2.08675 0.00003 0.00000 0.00070 0.00070 2.08745 A3 2.07572 -0.00005 0.00000 -0.00073 -0.00073 2.07499 A4 1.76007 0.00018 0.00000 0.00226 0.00226 1.76232 A5 1.59878 -0.00014 0.00000 -0.00229 -0.00229 1.59648 A6 2.00172 0.00001 0.00000 -0.00001 -0.00001 2.00171 A7 2.12245 0.00017 0.00000 0.00047 0.00046 2.12292 A8 2.05001 -0.00009 0.00000 0.00059 0.00059 2.05060 A9 2.05057 -0.00008 0.00000 0.00030 0.00029 2.05087 A10 1.80575 -0.00001 0.00000 -0.00009 -0.00009 1.80566 A11 2.08798 -0.00001 0.00000 -0.00032 -0.00032 2.08766 A12 2.07346 -0.00002 0.00000 0.00041 0.00041 2.07388 A13 1.76561 0.00001 0.00000 -0.00055 -0.00055 1.76506 A14 1.59522 0.00005 0.00000 0.00055 0.00055 1.59577 A15 2.00111 0.00000 0.00000 -0.00001 -0.00001 2.00110 A16 1.80575 -0.00001 0.00000 -0.00009 -0.00009 1.80566 A17 1.59522 0.00005 0.00000 0.00055 0.00055 1.59577 A18 1.76561 0.00001 0.00000 -0.00055 -0.00055 1.76506 A19 2.07346 -0.00002 0.00000 0.00041 0.00041 2.07388 A20 2.08798 -0.00001 0.00000 -0.00032 -0.00032 2.08766 A21 2.00111 0.00000 0.00000 -0.00001 -0.00001 2.00110 A22 2.12245 0.00017 0.00000 0.00047 0.00046 2.12292 A23 2.05057 -0.00008 0.00000 0.00030 0.00029 2.05087 A24 2.05001 -0.00009 0.00000 0.00059 0.00059 2.05060 A25 1.80494 -0.00003 0.00000 -0.00006 -0.00006 1.80489 A26 1.59878 -0.00014 0.00000 -0.00229 -0.00229 1.59648 A27 1.76007 0.00018 0.00000 0.00226 0.00226 1.76232 A28 2.07572 -0.00005 0.00000 -0.00073 -0.00073 2.07499 A29 2.08675 0.00003 0.00000 0.00070 0.00070 2.08745 A30 2.00172 0.00001 0.00000 -0.00001 -0.00001 2.00171 D1 1.12875 -0.00006 0.00000 -0.00010 -0.00010 1.12865 D2 -1.63795 -0.00004 0.00000 -0.00420 -0.00420 -1.64215 D3 3.06530 0.00016 0.00000 0.00300 0.00300 3.06830 D4 0.29861 0.00018 0.00000 -0.00111 -0.00111 0.29750 D5 -0.60750 0.00014 0.00000 0.00291 0.00291 -0.60460 D6 2.90899 0.00016 0.00000 -0.00120 -0.00120 2.90779 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09923 0.00010 0.00000 0.00144 0.00144 -2.09779 D9 2.16775 0.00010 0.00000 0.00169 0.00169 2.16944 D10 -2.16775 -0.00010 0.00000 -0.00169 -0.00169 -2.16944 D11 2.01621 0.00000 0.00000 -0.00025 -0.00025 2.01596 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09923 -0.00010 0.00000 -0.00144 -0.00144 2.09779 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01621 0.00000 0.00000 0.00025 0.00025 -2.01596 D16 -1.12915 0.00005 0.00000 0.00011 0.00011 -1.12904 D17 -3.07376 0.00005 0.00000 0.00102 0.00102 -3.07274 D18 0.60260 0.00009 0.00000 0.00085 0.00085 0.60345 D19 1.63743 0.00003 0.00000 0.00428 0.00428 1.64171 D20 -0.30717 0.00003 0.00000 0.00518 0.00518 -0.30199 D21 -2.91400 0.00008 0.00000 0.00501 0.00501 -2.90899 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09598 -0.00001 0.00000 0.00057 0.00057 2.09655 D24 -2.17176 0.00001 0.00000 0.00062 0.00062 -2.17114 D25 2.17176 -0.00001 0.00000 -0.00062 -0.00062 2.17114 D26 -2.01545 -0.00001 0.00000 -0.00005 -0.00005 -2.01550 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09598 0.00001 0.00000 -0.00057 -0.00057 -2.09655 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01545 0.00001 0.00000 0.00005 0.00005 2.01550 D31 1.12915 -0.00005 0.00000 -0.00011 -0.00011 1.12904 D32 -1.63743 -0.00003 0.00000 -0.00428 -0.00428 -1.64171 D33 -0.60260 -0.00009 0.00000 -0.00085 -0.00085 -0.60345 D34 2.91400 -0.00008 0.00000 -0.00501 -0.00501 2.90899 D35 3.07376 -0.00005 0.00000 -0.00102 -0.00102 3.07274 D36 0.30717 -0.00003 0.00000 -0.00518 -0.00518 0.30199 D37 -1.12875 0.00006 0.00000 0.00010 0.00010 -1.12865 D38 0.60750 -0.00014 0.00000 -0.00291 -0.00291 0.60460 D39 -3.06530 -0.00016 0.00000 -0.00300 -0.00300 -3.06830 D40 1.63795 0.00004 0.00000 0.00420 0.00420 1.64215 D41 -2.90899 -0.00016 0.00000 0.00120 0.00120 -2.90779 D42 -0.29861 -0.00018 0.00000 0.00111 0.00111 -0.29750 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.007375 0.001800 NO RMS Displacement 0.001826 0.001200 NO Predicted change in Energy=-4.111420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655577 -0.754942 2.600786 2 6 0 0.388775 -0.037704 2.050673 3 6 0 0.251312 0.640919 0.855123 4 6 0 -0.081810 -0.919113 -0.566739 5 6 0 -0.044587 -2.067161 0.200962 6 6 0 -0.989050 -2.316613 1.177430 7 1 0 -0.493721 -1.325509 3.496121 8 1 0 1.386140 -0.290433 2.367036 9 1 0 0.896196 -2.584866 0.275819 10 1 0 -2.000247 -1.991746 1.016437 11 1 0 -0.890933 -3.185673 1.800710 12 1 0 -1.658171 -0.389789 2.476511 13 1 0 1.101947 1.135500 0.424771 14 1 0 -0.695107 1.092487 0.621727 15 1 0 -1.036594 -0.506718 -0.835838 16 1 0 0.704185 -0.727240 -1.272989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381205 0.000000 3 C 2.412098 1.381581 0.000000 4 C 3.223255 2.801638 2.136904 0.000000 5 C 2.802567 2.779915 2.801638 1.381581 0.000000 6 C 2.139149 2.802567 3.223255 2.412098 1.381205 7 H 1.073951 2.127572 3.375913 4.103859 3.407322 8 H 2.106897 1.076426 2.107399 3.340232 3.145730 9 H 3.340972 3.145730 3.340232 2.107399 1.076426 10 H 2.418260 3.255050 3.467919 2.708761 2.120210 11 H 2.569818 3.407322 4.103859 3.375913 2.127572 12 H 1.074233 2.120210 2.708761 3.467919 3.255050 13 H 3.376048 2.128046 1.073961 2.570177 3.409057 14 H 2.707625 2.119910 1.074289 2.415599 3.253244 15 H 3.466579 3.253244 2.415599 1.074289 2.119910 16 H 4.105587 3.409057 2.570177 1.073961 2.128046 6 7 8 9 10 6 C 0.000000 7 H 2.569818 0.000000 8 H 3.340972 2.424890 0.000000 9 H 2.106897 3.726687 3.142874 0.000000 10 H 1.074233 2.976967 4.023207 3.047898 0.000000 11 H 1.073951 2.548020 3.726687 2.424890 1.808625 12 H 2.418260 1.808625 3.047898 4.023207 2.194334 13 H 4.105587 4.246871 2.426200 3.729027 4.444473 14 H 3.466579 3.761569 3.047976 4.021793 3.372193 15 H 2.707625 4.441959 4.021793 3.047976 2.562198 16 H 3.376048 4.953515 3.729027 2.426200 3.762232 11 12 13 14 15 11 H 0.000000 12 H 2.976967 0.000000 13 H 4.953515 3.762232 0.000000 14 H 4.441959 2.562198 1.808326 0.000000 15 H 3.761569 3.372193 2.976470 2.190563 0.000000 16 H 4.246871 4.444473 2.551550 2.976470 1.808326 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178340 1.205984 1.069575 2 6 0 -0.413848 0.000001 1.389958 3 6 0 0.178340 -1.206114 1.068452 4 6 0 0.178340 -1.206114 -1.068452 5 6 0 -0.413848 0.000001 -1.389958 6 6 0 0.178340 1.205984 -1.069575 7 1 0 -0.341587 2.123181 1.274010 8 1 0 -1.474866 0.000140 1.571437 9 1 0 -1.474866 0.000140 -1.571437 10 1 0 1.249548 1.281671 -1.097167 11 1 0 -0.341587 2.123181 -1.274010 12 1 0 1.249548 1.281671 1.097167 13 1 0 -0.339797 -2.123689 1.275775 14 1 0 1.249713 -1.280526 1.095281 15 1 0 1.249713 -1.280526 -1.095281 16 1 0 -0.339797 -2.123689 -1.275775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369857 3.7609660 2.3815320 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 228.8728741182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.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) = -231.602798674 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 0.000202766 0.000079241 0.000368623 2 6 -0.000106899 0.000100794 0.000312755 3 6 0.000070974 0.000150183 -0.000265526 4 6 0.000088425 0.000231908 -0.000191040 5 6 -0.000189528 -0.000286160 -0.000039927 6 6 0.000098402 -0.000409500 -0.000076830 7 1 -0.000069407 0.000108521 0.000094496 8 1 -0.000054191 -0.000184167 -0.000212418 9 1 0.000034429 0.000230843 0.000165836 10 1 0.000042112 0.000173548 0.000092813 11 1 -0.000110337 -0.000083161 -0.000080208 12 1 -0.000018691 -0.000111196 -0.000166711 13 1 0.000002410 0.000020151 -0.000005719 14 1 0.000002220 -0.000026864 -0.000000942 15 1 0.000008422 0.000002181 0.000025531 16 1 -0.000001108 0.000003679 -0.000020732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409500 RMS 0.000151376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283791 RMS 0.000079764 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 0.04513 0.05317 0.06019 Eigenvalues --- 0.06289 0.06467 0.06588 0.06654 0.07222 Eigenvalues --- 0.07616 0.07875 0.08143 0.08287 0.08701 Eigenvalues --- 0.09596 0.09952 0.12721 0.14987 0.14990 Eigenvalues --- 0.15929 0.19264 0.24206 0.36026 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36097 Eigenvalues --- 0.36229 0.36369 0.37090 0.39341 0.39850 Eigenvalues --- 0.41576 0.497641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.63614 -0.52373 -0.18029 -0.18029 0.17150 R13 A16 A10 D35 D17 1 0.17150 -0.10138 -0.10138 -0.10022 0.10022 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.17150 -0.00031 -0.16675 2 R2 -0.57988 -0.52373 0.00000 0.00600 3 R3 0.00416 -0.00197 0.00000 0.01422 4 R4 0.00346 -0.00088 0.00014 0.01501 5 R5 -0.06463 -0.18029 0.00000 0.02060 6 R6 0.00000 0.02160 -0.00006 0.02225 7 R7 0.57910 0.63614 0.00000 0.04137 8 R8 -0.00418 -0.00505 0.00016 0.04513 9 R9 -0.00347 -0.00443 0.00000 0.05317 10 R10 -0.06463 -0.18029 -0.00019 0.06019 11 R11 -0.00347 -0.00443 0.00000 0.06289 12 R12 -0.00418 -0.00505 0.00000 0.06467 13 R13 0.06454 0.17150 -0.00002 0.06588 14 R14 0.00000 0.02160 0.00000 0.06654 15 R15 0.00346 -0.00088 0.00006 0.07222 16 R16 0.00416 -0.00197 0.00011 0.07616 17 A1 0.10851 0.09484 0.00000 0.07875 18 A2 -0.04596 -0.04590 -0.00007 0.08143 19 A3 -0.02057 -0.01404 0.00000 0.08287 20 A4 0.04614 -0.03063 0.00000 0.08701 21 A5 0.00861 0.06286 0.00003 0.09596 22 A6 -0.01831 -0.00430 -0.00003 0.09952 23 A7 -0.00007 -0.04629 0.00024 0.12721 24 A8 -0.00993 0.01995 0.00000 0.14987 25 A9 0.00990 0.02243 -0.00001 0.14990 26 A10 -0.10791 -0.10138 0.00000 0.15929 27 A11 0.04628 0.04561 0.00000 0.19264 28 A12 0.02067 0.01811 0.00036 0.24206 29 A13 -0.04617 -0.02710 -0.00001 0.36026 30 A14 -0.00927 -0.02310 0.00000 0.36030 31 A15 0.01843 0.01500 0.00000 0.36030 32 A16 -0.10791 -0.10138 -0.00001 0.36056 33 A17 -0.00927 -0.02310 0.00000 0.36059 34 A18 -0.04617 -0.02710 0.00000 0.36059 35 A19 0.02067 0.01811 0.00001 0.36097 36 A20 0.04628 0.04561 0.00000 0.36229 37 A21 0.01843 0.01500 0.00000 0.36369 38 A22 -0.00007 -0.04629 -0.00015 0.37090 39 A23 0.00990 0.02243 0.00000 0.39341 40 A24 -0.00993 0.01995 0.00014 0.39850 41 A25 0.10851 0.09484 0.00000 0.41576 42 A26 0.00861 0.06286 0.00036 0.49764 43 A27 0.04614 -0.03063 0.000001000.00000 44 A28 -0.02057 -0.01404 0.000001000.00000 45 A29 -0.04596 -0.04590 0.000001000.00000 46 A30 -0.01831 -0.00430 0.000001000.00000 47 D1 0.05403 0.08208 0.000001000.00000 48 D2 0.05232 0.08860 0.000001000.00000 49 D3 0.16570 0.08866 0.000001000.00000 50 D4 0.16399 0.09517 0.000001000.00000 51 D5 -0.01428 -0.04475 0.000001000.00000 52 D6 -0.01599 -0.03824 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00064 -0.01963 0.000001000.00000 55 D9 0.01189 -0.02579 0.000001000.00000 56 D10 -0.01189 0.02579 0.000001000.00000 57 D11 -0.01125 0.00616 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00064 0.01963 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01125 -0.00616 0.000001000.00000 62 D16 0.05522 0.01694 0.000001000.00000 63 D17 0.16653 0.10022 0.000001000.00000 64 D18 -0.01332 -0.06499 0.000001000.00000 65 D19 0.05292 0.00992 0.000001000.00000 66 D20 0.16423 0.09320 0.000001000.00000 67 D21 -0.01562 -0.07201 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00073 -0.00487 0.000001000.00000 70 D24 0.01191 0.00193 0.000001000.00000 71 D25 -0.01191 -0.00193 0.000001000.00000 72 D26 -0.01118 -0.00679 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00073 0.00487 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01118 0.00679 0.000001000.00000 77 D31 -0.05522 -0.01694 0.000001000.00000 78 D32 -0.05292 -0.00992 0.000001000.00000 79 D33 0.01332 0.06499 0.000001000.00000 80 D34 0.01562 0.07201 0.000001000.00000 81 D35 -0.16653 -0.10022 0.000001000.00000 82 D36 -0.16423 -0.09320 0.000001000.00000 83 D37 -0.05403 -0.08208 0.000001000.00000 84 D38 0.01428 0.04475 0.000001000.00000 85 D39 -0.16570 -0.08866 0.000001000.00000 86 D40 -0.05232 -0.08860 0.000001000.00000 87 D41 0.01599 0.03824 0.000001000.00000 88 D42 -0.16399 -0.09517 0.000001000.00000 RFO step: Lambda0=5.581952343D-07 Lambda=-4.21784029D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075115 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61010 0.00005 0.00000 0.00019 0.00019 2.61029 R2 4.04241 0.00025 0.00000 0.00333 0.00333 4.04573 R3 2.02947 0.00001 0.00000 -0.00005 -0.00005 2.02942 R4 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02996 R5 2.61081 0.00028 0.00000 0.00010 0.00010 2.61091 R6 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R7 4.03816 -0.00006 0.00000 0.00393 0.00393 4.04210 R8 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R9 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R10 2.61081 0.00028 0.00000 0.00010 0.00010 2.61091 R11 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R12 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R13 2.61010 0.00005 0.00000 0.00019 0.00019 2.61029 R14 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R15 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02996 R16 2.02947 0.00001 0.00000 -0.00005 -0.00005 2.02942 A1 1.80489 -0.00006 0.00000 -0.00073 -0.00073 1.80416 A2 2.08745 0.00003 0.00000 0.00056 0.00056 2.08801 A3 2.07499 0.00000 0.00000 0.00014 0.00014 2.07513 A4 1.76232 0.00009 0.00000 -0.00004 -0.00004 1.76229 A5 1.59648 -0.00009 0.00000 -0.00123 -0.00123 1.59525 A6 2.00171 -0.00001 0.00000 0.00030 0.00030 2.00201 A7 2.12292 0.00020 0.00000 0.00023 0.00023 2.12314 A8 2.05060 -0.00010 0.00000 0.00002 0.00002 2.05062 A9 2.05087 -0.00012 0.00000 -0.00015 -0.00015 2.05071 A10 1.80566 -0.00002 0.00000 -0.00084 -0.00084 1.80481 A11 2.08766 0.00001 0.00000 0.00042 0.00042 2.08808 A12 2.07388 -0.00001 0.00000 0.00044 0.00044 2.07432 A13 1.76506 0.00000 0.00000 -0.00115 -0.00115 1.76391 A14 1.59577 0.00001 0.00000 -0.00056 -0.00056 1.59521 A15 2.00110 0.00000 0.00000 0.00046 0.00046 2.00156 A16 1.80566 -0.00002 0.00000 -0.00084 -0.00084 1.80481 A17 1.59577 0.00001 0.00000 -0.00056 -0.00056 1.59521 A18 1.76506 0.00000 0.00000 -0.00115 -0.00115 1.76391 A19 2.07388 -0.00001 0.00000 0.00044 0.00044 2.07432 A20 2.08766 0.00001 0.00000 0.00042 0.00042 2.08808 A21 2.00110 0.00000 0.00000 0.00046 0.00046 2.00156 A22 2.12292 0.00020 0.00000 0.00023 0.00023 2.12314 A23 2.05087 -0.00012 0.00000 -0.00015 -0.00015 2.05071 A24 2.05060 -0.00010 0.00000 0.00002 0.00002 2.05062 A25 1.80489 -0.00006 0.00000 -0.00073 -0.00073 1.80416 A26 1.59648 -0.00009 0.00000 -0.00123 -0.00123 1.59525 A27 1.76232 0.00009 0.00000 -0.00004 -0.00004 1.76229 A28 2.07499 0.00000 0.00000 0.00014 0.00014 2.07513 A29 2.08745 0.00003 0.00000 0.00056 0.00056 2.08801 A30 2.00171 -0.00001 0.00000 0.00030 0.00030 2.00201 D1 1.12865 -0.00003 0.00000 0.00155 0.00155 1.13020 D2 -1.64215 0.00003 0.00000 0.00132 0.00132 -1.64083 D3 3.06830 0.00005 0.00000 0.00126 0.00126 3.06956 D4 0.29750 0.00012 0.00000 0.00103 0.00103 0.29853 D5 -0.60460 0.00011 0.00000 0.00341 0.00341 -0.60118 D6 2.90779 0.00017 0.00000 0.00318 0.00318 2.91097 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09779 0.00003 0.00000 0.00034 0.00034 -2.09745 D9 2.16944 0.00005 0.00000 0.00032 0.00032 2.16975 D10 -2.16944 -0.00005 0.00000 -0.00032 -0.00032 -2.16975 D11 2.01596 -0.00002 0.00000 0.00002 0.00002 2.01598 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09779 -0.00003 0.00000 -0.00034 -0.00034 2.09745 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01596 0.00002 0.00000 -0.00002 -0.00002 -2.01598 D16 -1.12904 0.00001 0.00000 -0.00150 -0.00150 -1.13053 D17 -3.07274 0.00002 0.00000 0.00033 0.00033 -3.07241 D18 0.60345 0.00001 0.00000 -0.00252 -0.00252 0.60093 D19 1.64171 -0.00005 0.00000 -0.00123 -0.00123 1.64048 D20 -0.30199 -0.00004 0.00000 0.00060 0.00060 -0.30140 D21 -2.90899 -0.00005 0.00000 -0.00225 -0.00225 -2.91124 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09655 -0.00001 0.00000 0.00016 0.00016 2.09671 D24 -2.17114 -0.00001 0.00000 0.00037 0.00037 -2.17077 D25 2.17114 0.00001 0.00000 -0.00037 -0.00037 2.17077 D26 -2.01550 0.00000 0.00000 -0.00021 -0.00021 -2.01570 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09655 0.00001 0.00000 -0.00016 -0.00016 -2.09671 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01550 0.00000 0.00000 0.00021 0.00021 2.01570 D31 1.12904 -0.00001 0.00000 0.00150 0.00150 1.13053 D32 -1.64171 0.00005 0.00000 0.00123 0.00123 -1.64048 D33 -0.60345 -0.00001 0.00000 0.00252 0.00252 -0.60093 D34 2.90899 0.00005 0.00000 0.00225 0.00225 2.91124 D35 3.07274 -0.00002 0.00000 -0.00033 -0.00033 3.07241 D36 0.30199 0.00004 0.00000 -0.00060 -0.00060 0.30140 D37 -1.12865 0.00003 0.00000 -0.00155 -0.00155 -1.13020 D38 0.60460 -0.00011 0.00000 -0.00341 -0.00341 0.60118 D39 -3.06830 -0.00005 0.00000 -0.00126 -0.00126 -3.06956 D40 1.64215 -0.00003 0.00000 -0.00132 -0.00132 1.64083 D41 -2.90779 -0.00017 0.00000 -0.00318 -0.00318 -2.91097 D42 -0.29750 -0.00012 0.00000 -0.00103 -0.00103 -0.29853 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.002487 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-1.829611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655501 -0.754435 2.601534 2 6 0 0.389079 -0.037894 2.050690 3 6 0 0.251292 0.641802 0.855723 4 6 0 -0.082155 -0.919750 -0.567524 5 6 0 -0.044258 -2.067234 0.201086 6 6 0 -0.989248 -2.317391 1.177008 7 1 0 -0.494133 -1.325005 3.496923 8 1 0 1.386539 -0.291749 2.365925 9 1 0 0.897106 -2.583790 0.276887 10 1 0 -2.000084 -1.991239 1.016509 11 1 0 -0.891606 -3.186391 1.800398 12 1 0 -1.658147 -0.389930 2.475993 13 1 0 1.101907 1.135564 0.424450 14 1 0 -0.695304 1.092804 0.622084 15 1 0 -1.036929 -0.507040 -0.836064 16 1 0 0.704199 -0.726923 -1.273079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381307 0.000000 3 C 2.412386 1.381636 0.000000 4 C 3.224746 2.802637 2.138986 0.000000 5 C 2.803429 2.779755 2.802637 1.381636 0.000000 6 C 2.140910 2.803429 3.224746 2.412386 1.381307 7 H 1.073923 2.127982 3.376378 4.105324 3.408201 8 H 2.107016 1.076448 2.107371 3.340145 3.144209 9 H 3.340825 3.144209 3.340145 2.107371 1.076448 10 H 2.418655 3.254718 3.468062 2.708450 2.120365 11 H 2.571377 3.408201 4.105324 3.376378 2.127982 12 H 1.074208 2.120365 2.708450 3.468062 3.254718 13 H 3.376429 2.128329 1.073938 2.571057 3.409033 14 H 2.707785 2.120208 1.074261 2.416918 3.253759 15 H 3.467531 3.253759 2.416918 1.074261 2.120208 16 H 4.106357 3.409033 2.571057 1.073938 2.128329 6 7 8 9 10 6 C 0.000000 7 H 2.571377 0.000000 8 H 3.340825 2.425634 0.000000 9 H 2.107016 3.726757 3.139598 0.000000 10 H 1.074208 2.977282 4.022238 3.048256 0.000000 11 H 1.073923 2.549695 3.726757 2.425634 1.808755 12 H 2.418655 1.808755 3.048256 4.022238 2.193446 13 H 4.106357 4.247568 2.426430 3.727910 4.444073 14 H 3.467531 3.761778 3.048285 4.021477 3.371846 15 H 2.707785 4.442800 4.021477 3.048285 2.561746 16 H 3.376429 4.954455 3.727910 2.426430 3.762161 11 12 13 14 15 11 H 0.000000 12 H 2.977282 0.000000 13 H 4.954455 3.762161 0.000000 14 H 4.442800 2.561746 1.808551 0.000000 15 H 3.761778 3.371846 2.976854 2.191439 0.000000 16 H 4.247568 4.444073 2.551203 2.976854 1.808551 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178474 1.206150 1.070455 2 6 0 -0.414166 0.000018 1.389877 3 6 0 0.178474 -1.206236 1.069493 4 6 0 0.178474 -1.206236 -1.069493 5 6 0 -0.414166 0.000018 -1.389877 6 6 0 0.178474 1.206150 -1.070455 7 1 0 -0.340922 2.123626 1.274847 8 1 0 -1.475472 0.000067 1.569799 9 1 0 -1.475472 0.000067 -1.569799 10 1 0 1.249735 1.281204 -1.096723 11 1 0 -0.340922 2.123626 -1.274847 12 1 0 1.249735 1.281204 1.096723 13 1 0 -0.339868 -2.123942 1.275602 14 1 0 1.249841 -1.280542 1.095720 15 1 0 1.249841 -1.280542 -1.095720 16 1 0 -0.339868 -2.123942 -1.275602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356277 3.7581897 2.3803357 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 228.8307904012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.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 0.000284388 0.000031986 0.000128294 2 6 -0.000238733 0.000142751 0.000238774 3 6 0.000079756 -0.000121844 -0.000230509 4 6 0.000151433 0.000213822 0.000075428 5 6 -0.000309157 -0.000187046 -0.000061813 6 6 0.000236670 -0.000191479 -0.000075379 7 1 -0.000040357 0.000097197 0.000078899 8 1 -0.000081142 -0.000123592 -0.000157618 9 1 -0.000016368 0.000179746 0.000118853 10 1 0.000023463 0.000085948 0.000026813 11 1 -0.000076887 -0.000073873 -0.000077020 12 1 -0.000002802 -0.000037056 -0.000085297 13 1 -0.000002319 0.000048641 0.000036146 14 1 0.000010904 0.000007319 0.000032693 15 1 0.000001925 -0.000034726 -0.000005628 16 1 -0.000020776 -0.000037795 -0.000042635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309157 RMS 0.000126600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172819 RMS 0.000058895 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 --- -0.16352 0.00599 0.01424 0.01598 0.02060 Eigenvalues --- 0.02492 0.03362 0.04133 0.05313 0.05630 Eigenvalues --- 0.06293 0.06464 0.06600 0.06648 0.07234 Eigenvalues --- 0.07630 0.07876 0.08165 0.08287 0.08702 Eigenvalues --- 0.09584 0.09960 0.12816 0.14988 0.14994 Eigenvalues --- 0.15917 0.19258 0.24119 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36059 0.36059 0.36098 Eigenvalues --- 0.36230 0.36369 0.37071 0.39343 0.39824 Eigenvalues --- 0.41576 0.502791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.60391 -0.56226 -0.17876 -0.17876 0.17475 R13 A1 A25 D5 D38 1 0.17475 0.10366 0.10366 -0.09968 0.09968 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17475 -0.00031 -0.16352 2 R2 -0.57976 -0.56226 0.00000 0.00599 3 R3 0.00416 -0.00079 0.00000 0.01424 4 R4 0.00346 0.00009 0.00008 0.01598 5 R5 -0.06463 -0.17876 0.00000 0.02060 6 R6 0.00000 0.02068 -0.00004 0.02492 7 R7 0.57918 0.60391 0.00015 0.03362 8 R8 -0.00418 -0.00411 0.00000 0.04133 9 R9 -0.00347 -0.00378 0.00000 0.05313 10 R10 -0.06463 -0.17876 -0.00009 0.05630 11 R11 -0.00347 -0.00378 0.00000 0.06293 12 R12 -0.00418 -0.00411 0.00000 0.06464 13 R13 0.06456 0.17475 -0.00003 0.06600 14 R14 0.00000 0.02068 0.00000 0.06648 15 R15 0.00346 0.00009 0.00001 0.07234 16 R16 0.00416 -0.00079 0.00002 0.07630 17 A1 0.10842 0.10366 0.00000 0.07876 18 A2 -0.04586 -0.05748 0.00000 0.08165 19 A3 -0.02040 -0.01130 0.00000 0.08287 20 A4 0.04609 -0.03804 0.00000 0.08702 21 A5 0.00869 0.08804 0.00000 0.09584 22 A6 -0.01821 -0.00796 -0.00004 0.09960 23 A7 -0.00005 -0.04299 0.00016 0.12816 24 A8 -0.00994 0.01458 0.00000 0.14988 25 A9 0.00992 0.02073 -0.00001 0.14994 26 A10 -0.10797 -0.09370 0.00000 0.15917 27 A11 0.04608 0.04161 0.00000 0.19258 28 A12 0.02052 0.01104 0.00032 0.24119 29 A13 -0.04613 -0.00538 -0.00001 0.36025 30 A14 -0.00918 -0.02052 0.00000 0.36030 31 A15 0.01831 0.00900 0.00000 0.36030 32 A16 -0.10797 -0.09370 0.00000 0.36055 33 A17 -0.00918 -0.02052 0.00000 0.36059 34 A18 -0.04613 -0.00538 0.00000 0.36059 35 A19 0.02052 0.01104 0.00001 0.36098 36 A20 0.04608 0.04161 -0.00001 0.36230 37 A21 0.01831 0.00900 0.00000 0.36369 38 A22 -0.00005 -0.04299 -0.00017 0.37071 39 A23 0.00992 0.02073 0.00000 0.39343 40 A24 -0.00994 0.01458 0.00009 0.39824 41 A25 0.10842 0.10366 0.00000 0.41576 42 A26 0.00869 0.08804 -0.00004 0.50279 43 A27 0.04609 -0.03804 0.000001000.00000 44 A28 -0.02040 -0.01130 0.000001000.00000 45 A29 -0.04586 -0.05748 0.000001000.00000 46 A30 -0.01821 -0.00796 0.000001000.00000 47 D1 0.05420 0.06321 0.000001000.00000 48 D2 0.05242 0.08160 0.000001000.00000 49 D3 0.16587 0.06132 0.000001000.00000 50 D4 0.16408 0.07972 0.000001000.00000 51 D5 -0.01419 -0.09968 0.000001000.00000 52 D6 -0.01597 -0.08129 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00068 -0.03095 0.000001000.00000 55 D9 0.01187 -0.03817 0.000001000.00000 56 D10 -0.01187 0.03817 0.000001000.00000 57 D11 -0.01120 0.00722 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00068 0.03095 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01120 -0.00722 0.000001000.00000 62 D16 0.05509 0.03645 0.000001000.00000 63 D17 0.16649 0.08919 0.000001000.00000 64 D18 -0.01346 -0.04019 0.000001000.00000 65 D19 0.05286 0.01681 0.000001000.00000 66 D20 0.16426 0.06955 0.000001000.00000 67 D21 -0.01569 -0.05984 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00072 -0.01005 0.000001000.00000 70 D24 0.01186 -0.00615 0.000001000.00000 71 D25 -0.01186 0.00615 0.000001000.00000 72 D26 -0.01114 -0.00391 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00072 0.01005 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01114 0.00391 0.000001000.00000 77 D31 -0.05509 -0.03645 0.000001000.00000 78 D32 -0.05286 -0.01681 0.000001000.00000 79 D33 0.01346 0.04019 0.000001000.00000 80 D34 0.01569 0.05984 0.000001000.00000 81 D35 -0.16649 -0.08919 0.000001000.00000 82 D36 -0.16426 -0.06955 0.000001000.00000 83 D37 -0.05420 -0.06321 0.000001000.00000 84 D38 0.01419 0.09968 0.000001000.00000 85 D39 -0.16587 -0.06132 0.000001000.00000 86 D40 -0.05242 -0.08160 0.000001000.00000 87 D41 0.01597 0.08129 0.000001000.00000 88 D42 -0.16408 -0.07972 0.000001000.00000 RFO step: Lambda0=5.769202654D-07 Lambda=-1.98815950D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058876 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 -0.00014 0.00000 0.00005 0.00005 2.61034 R2 4.04573 0.00017 0.00000 -0.00030 -0.00030 4.04543 R3 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 R4 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R5 2.61091 0.00007 0.00000 -0.00030 -0.00030 2.61061 R6 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R7 4.04210 -0.00011 0.00000 0.00191 0.00191 4.04401 R8 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02943 R9 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R10 2.61091 0.00007 0.00000 -0.00030 -0.00030 2.61061 R11 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R12 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02943 R13 2.61029 -0.00014 0.00000 0.00005 0.00005 2.61034 R14 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R15 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R16 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 A1 1.80416 -0.00005 0.00000 -0.00007 -0.00007 1.80408 A2 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A3 2.07513 -0.00001 0.00000 -0.00039 -0.00039 2.07474 A4 1.76229 0.00009 0.00000 0.00079 0.00079 1.76307 A5 1.59525 -0.00004 0.00000 -0.00034 -0.00034 1.59491 A6 2.00201 0.00000 0.00000 -0.00007 -0.00007 2.00194 A7 2.12314 0.00017 0.00000 0.00038 0.00038 2.12352 A8 2.05062 -0.00009 0.00000 -0.00029 -0.00029 2.05033 A9 2.05071 -0.00010 0.00000 -0.00041 -0.00041 2.05030 A10 1.80481 -0.00001 0.00000 -0.00047 -0.00047 1.80434 A11 2.08808 -0.00001 0.00000 0.00016 0.00016 2.08824 A12 2.07432 -0.00002 0.00000 0.00018 0.00018 2.07450 A13 1.76391 0.00004 0.00000 -0.00049 -0.00049 1.76343 A14 1.59521 0.00002 0.00000 -0.00016 -0.00016 1.59505 A15 2.00156 0.00000 0.00000 0.00024 0.00024 2.00180 A16 1.80481 -0.00001 0.00000 -0.00047 -0.00047 1.80434 A17 1.59521 0.00002 0.00000 -0.00016 -0.00016 1.59505 A18 1.76391 0.00004 0.00000 -0.00049 -0.00049 1.76343 A19 2.07432 -0.00002 0.00000 0.00018 0.00018 2.07450 A20 2.08808 -0.00001 0.00000 0.00016 0.00016 2.08824 A21 2.00156 0.00000 0.00000 0.00024 0.00024 2.00180 A22 2.12314 0.00017 0.00000 0.00038 0.00038 2.12352 A23 2.05071 -0.00010 0.00000 -0.00041 -0.00041 2.05030 A24 2.05062 -0.00009 0.00000 -0.00029 -0.00029 2.05033 A25 1.80416 -0.00005 0.00000 -0.00007 -0.00007 1.80408 A26 1.59525 -0.00004 0.00000 -0.00034 -0.00034 1.59491 A27 1.76229 0.00009 0.00000 0.00079 0.00079 1.76307 A28 2.07513 -0.00001 0.00000 -0.00039 -0.00039 2.07474 A29 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A30 2.00201 0.00000 0.00000 -0.00007 -0.00007 2.00194 D1 1.13020 -0.00005 0.00000 0.00046 0.00046 1.13066 D2 -1.64083 0.00002 0.00000 0.00153 0.00153 -1.63931 D3 3.06956 0.00004 0.00000 0.00150 0.00151 3.07107 D4 0.29853 0.00010 0.00000 0.00257 0.00257 0.30110 D5 -0.60118 0.00003 0.00000 0.00104 0.00104 -0.60015 D6 2.91097 0.00009 0.00000 0.00210 0.00210 2.91307 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09745 0.00003 0.00000 0.00051 0.00051 -2.09694 D9 2.16975 0.00004 0.00000 0.00056 0.00056 2.17032 D10 -2.16975 -0.00004 0.00000 -0.00056 -0.00056 -2.17032 D11 2.01598 0.00000 0.00000 -0.00005 -0.00005 2.01593 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09745 -0.00003 0.00000 -0.00051 -0.00051 2.09694 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01598 0.00000 0.00000 0.00005 0.00005 -2.01593 D16 -1.13053 0.00003 0.00000 -0.00026 -0.00026 -1.13079 D17 -3.07241 -0.00001 0.00000 0.00060 0.00060 -3.07181 D18 0.60093 0.00004 0.00000 -0.00068 -0.00068 0.60025 D19 1.64048 -0.00003 0.00000 -0.00130 -0.00130 1.63918 D20 -0.30140 -0.00007 0.00000 -0.00043 -0.00043 -0.30183 D21 -2.91124 -0.00002 0.00000 -0.00171 -0.00171 -2.91295 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09671 -0.00001 0.00000 0.00006 0.00006 2.09677 D24 -2.17077 0.00000 0.00000 0.00022 0.00022 -2.17055 D25 2.17077 0.00000 0.00000 -0.00022 -0.00022 2.17055 D26 -2.01570 -0.00001 0.00000 -0.00016 -0.00016 -2.01586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09671 0.00001 0.00000 -0.00006 -0.00006 -2.09677 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01570 0.00001 0.00000 0.00016 0.00016 2.01586 D31 1.13053 -0.00003 0.00000 0.00026 0.00026 1.13079 D32 -1.64048 0.00003 0.00000 0.00130 0.00130 -1.63918 D33 -0.60093 -0.00004 0.00000 0.00068 0.00068 -0.60025 D34 2.91124 0.00002 0.00000 0.00171 0.00171 2.91295 D35 3.07241 0.00001 0.00000 -0.00060 -0.00060 3.07181 D36 0.30140 0.00007 0.00000 0.00043 0.00043 0.30183 D37 -1.13020 0.00005 0.00000 -0.00046 -0.00046 -1.13066 D38 0.60118 -0.00003 0.00000 -0.00104 -0.00104 0.60015 D39 -3.06956 -0.00004 0.00000 -0.00150 -0.00151 -3.07107 D40 1.64083 -0.00002 0.00000 -0.00153 -0.00153 1.63931 D41 -2.91097 -0.00009 0.00000 -0.00210 -0.00210 -2.91307 D42 -0.29853 -0.00010 0.00000 -0.00257 -0.00257 -0.30110 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002458 0.001800 NO RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-7.056073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655419 -0.754642 2.601623 2 6 0 0.388998 -0.037985 2.050553 3 6 0 0.251256 0.642205 0.856048 4 6 0 -0.082349 -0.920084 -0.567871 5 6 0 -0.044286 -2.067077 0.201175 6 6 0 -0.989141 -2.317482 1.177203 7 1 0 -0.494304 -1.324486 3.497521 8 1 0 1.386471 -0.292904 2.364680 9 1 0 0.897562 -2.582489 0.277881 10 1 0 -1.999832 -1.990866 1.016706 11 1 0 -0.892011 -3.186967 1.799998 12 1 0 -1.658033 -0.390203 2.475601 13 1 0 1.101974 1.135512 0.424477 14 1 0 -0.695334 1.093078 0.622285 15 1 0 -1.037061 -0.507247 -0.836301 16 1 0 0.704269 -0.726962 -1.273039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412524 1.381474 0.000000 4 C 3.225131 2.802929 2.139996 0.000000 5 C 2.803233 2.779415 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225131 2.412524 1.381334 7 H 1.073924 2.128150 3.376553 4.106173 3.408790 8 H 2.106812 1.076388 2.106920 3.339257 3.142531 9 H 3.339543 3.142531 3.339257 2.106920 1.076388 10 H 2.418193 3.254089 3.467891 2.708173 2.120156 11 H 2.571922 3.408790 4.106173 3.376553 2.128150 12 H 1.074213 2.120156 2.708173 3.467891 3.254089 13 H 3.376548 2.128274 1.073930 2.571546 3.408863 14 H 2.708033 2.120148 1.074228 2.417653 3.253886 15 H 3.467878 3.253886 2.417653 1.074228 2.120148 16 H 4.106400 3.408863 2.571546 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571922 0.000000 8 H 3.339543 2.425862 0.000000 9 H 2.106812 3.726385 3.136233 0.000000 10 H 1.074213 2.977435 4.020840 3.048077 0.000000 11 H 1.073924 2.551194 3.726385 2.425862 1.808721 12 H 2.418193 1.808721 3.048077 4.020840 2.192561 13 H 4.106400 4.247739 2.426045 3.726500 4.443667 14 H 3.467878 3.761915 3.048081 4.020663 3.371646 15 H 2.708033 4.443475 4.020663 3.048081 2.561579 16 H 3.376548 4.954982 3.726500 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977435 0.000000 13 H 4.954982 3.761987 0.000000 14 H 4.443475 2.561579 1.808658 0.000000 15 H 3.761915 3.371646 2.977195 2.192097 0.000000 16 H 4.247739 4.443667 2.551184 2.977195 1.808658 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178446 1.206249 1.070375 2 6 0 -0.414104 0.000017 1.389707 3 6 0 0.178446 -1.206275 1.069998 4 6 0 0.178446 -1.206275 -1.069998 5 6 0 -0.414104 0.000017 -1.389707 6 6 0 0.178446 1.206249 -1.070375 7 1 0 -0.340440 2.123829 1.275597 8 1 0 -1.475604 0.000003 1.568117 9 1 0 -1.475604 0.000003 -1.568117 10 1 0 1.249752 1.280854 -1.096281 11 1 0 -0.340440 2.123829 -1.275597 12 1 0 1.249752 1.280854 1.096281 13 1 0 -0.340210 -2.123910 1.275592 14 1 0 1.249774 -1.280725 1.096049 15 1 0 1.249774 -1.280725 -1.096049 16 1 0 -0.340210 -2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353338 3.7581398 2.3802042 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 228.8305489945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.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) = -231.602802001 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 0.000113194 -0.000046492 0.000029038 2 6 -0.000104593 0.000135948 0.000137049 3 6 0.000061156 -0.000107625 -0.000144756 4 6 0.000112710 0.000133808 0.000075294 5 6 -0.000158884 -0.000118301 -0.000094681 6 6 0.000112250 -0.000050911 0.000025011 7 1 -0.000014430 0.000056285 0.000039748 8 1 -0.000030013 -0.000067853 -0.000069824 9 1 0.000001376 0.000079140 0.000064150 10 1 -0.000003304 0.000018277 0.000001088 11 1 -0.000034785 -0.000039042 -0.000047136 12 1 -0.000007529 -0.000001510 -0.000016946 13 1 -0.000008081 0.000048279 0.000040856 14 1 -0.000002410 0.000017128 0.000015970 15 1 -0.000009505 -0.000016096 -0.000014311 16 1 -0.000027153 -0.000041036 -0.000040549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158884 RMS 0.000070887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085214 RMS 0.000028674 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 --- -0.15792 0.00599 0.01425 0.01606 0.02061 Eigenvalues --- 0.02121 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 0.09988 0.12611 0.14984 0.14992 Eigenvalues --- 0.15913 0.19259 0.23679 0.36025 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36101 Eigenvalues --- 0.36236 0.36369 0.37006 0.39342 0.39798 Eigenvalues --- 0.41577 0.508231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.60964 -0.55178 -0.17949 -0.17949 0.17431 R13 D5 D38 D6 D41 1 0.17431 -0.11433 0.11433 -0.11052 0.11052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.17431 -0.00013 -0.15792 2 R2 -0.57956 -0.55178 0.00000 0.00599 3 R3 0.00417 -0.00069 0.00000 0.01425 4 R4 0.00346 0.00045 -0.00006 0.01606 5 R5 -0.06461 -0.17949 0.00000 0.02061 6 R6 0.00000 0.02015 -0.00006 0.02121 7 R7 0.57937 0.60964 0.00004 0.03022 8 R8 -0.00417 -0.00415 0.00000 0.04131 9 R9 -0.00347 -0.00351 0.00000 0.05312 10 R10 -0.06461 -0.17949 -0.00004 0.05649 11 R11 -0.00347 -0.00351 0.00000 0.06294 12 R12 -0.00417 -0.00415 0.00000 0.06464 13 R13 0.06458 0.17431 -0.00001 0.06575 14 R14 0.00000 0.02015 0.00000 0.06646 15 R15 0.00346 0.00045 -0.00002 0.07287 16 R16 0.00417 -0.00069 0.00001 0.07637 17 A1 0.10827 0.10421 0.00000 0.07875 18 A2 -0.04593 -0.06396 0.00000 0.08172 19 A3 -0.02039 -0.00376 0.00000 0.08286 20 A4 0.04609 -0.04991 0.00000 0.08702 21 A5 0.00885 0.09340 -0.00002 0.09590 22 A6 -0.01822 -0.00545 -0.00002 0.09988 23 A7 -0.00002 -0.03726 0.00013 0.12611 24 A8 -0.00992 0.01227 0.00000 0.14984 25 A9 0.00991 0.02204 0.00000 0.14992 26 A10 -0.10813 -0.09222 0.00000 0.15913 27 A11 0.04599 0.04173 0.00000 0.19259 28 A12 0.02044 0.00947 0.00015 0.23679 29 A13 -0.04611 0.00876 0.00000 0.36025 30 A14 -0.00901 -0.03221 0.00000 0.36030 31 A15 0.01826 0.00793 0.00000 0.36030 32 A16 -0.10813 -0.09222 0.00000 0.36056 33 A17 -0.00901 -0.03221 0.00000 0.36059 34 A18 -0.04611 0.00876 0.00000 0.36059 35 A19 0.02044 0.00947 0.00000 0.36101 36 A20 0.04599 0.04173 0.00001 0.36236 37 A21 0.01826 0.00793 0.00000 0.36369 38 A22 -0.00002 -0.03726 -0.00006 0.37006 39 A23 0.00991 0.02204 0.00000 0.39342 40 A24 -0.00992 0.01227 0.00003 0.39798 41 A25 0.10827 0.10421 0.00000 0.41577 42 A26 0.00885 0.09340 0.00002 0.50823 43 A27 0.04609 -0.04991 0.000001000.00000 44 A28 -0.02039 -0.00376 0.000001000.00000 45 A29 -0.04593 -0.06396 0.000001000.00000 46 A30 -0.01822 -0.00545 0.000001000.00000 47 D1 0.05448 0.05765 0.000001000.00000 48 D2 0.05255 0.06146 0.000001000.00000 49 D3 0.16608 0.03832 0.000001000.00000 50 D4 0.16415 0.04212 0.000001000.00000 51 D5 -0.01395 -0.11433 0.000001000.00000 52 D6 -0.01588 -0.11052 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00071 -0.04035 0.000001000.00000 55 D9 0.01188 -0.05001 0.000001000.00000 56 D10 -0.01188 0.05001 0.000001000.00000 57 D11 -0.01117 0.00966 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00071 0.04035 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01117 -0.00966 0.000001000.00000 62 D16 0.05478 0.04152 0.000001000.00000 63 D17 0.16629 0.07557 0.000001000.00000 64 D18 -0.01371 -0.04866 0.000001000.00000 65 D19 0.05270 0.03574 0.000001000.00000 66 D20 0.16421 0.06978 0.000001000.00000 67 D21 -0.01579 -0.05445 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00071 -0.01477 0.000001000.00000 70 D24 0.01186 -0.01292 0.000001000.00000 71 D25 -0.01186 0.01292 0.000001000.00000 72 D26 -0.01115 -0.00186 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00071 0.01477 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01115 0.00186 0.000001000.00000 77 D31 -0.05478 -0.04152 0.000001000.00000 78 D32 -0.05270 -0.03574 0.000001000.00000 79 D33 0.01371 0.04866 0.000001000.00000 80 D34 0.01579 0.05445 0.000001000.00000 81 D35 -0.16629 -0.07557 0.000001000.00000 82 D36 -0.16421 -0.06978 0.000001000.00000 83 D37 -0.05448 -0.05765 0.000001000.00000 84 D38 0.01395 0.11433 0.000001000.00000 85 D39 -0.16608 -0.03832 0.000001000.00000 86 D40 -0.05255 -0.06146 0.000001000.00000 87 D41 0.01588 0.11052 0.000001000.00000 88 D42 -0.16415 -0.04212 0.000001000.00000 RFO step: Lambda0=1.004440947D-07 Lambda=-7.59157245D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037509 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00003 0.00000 0.00017 0.00017 2.61051 R2 4.04543 0.00008 0.00000 -0.00085 -0.00085 4.04458 R3 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.02997 0.00001 0.00000 0.00006 0.00006 2.03002 R5 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R6 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R7 4.04401 -0.00003 0.00000 0.00040 0.00040 4.04441 R8 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R10 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R12 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R13 2.61034 -0.00003 0.00000 0.00017 0.00017 2.61051 R14 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R15 2.02997 0.00001 0.00000 0.00006 0.00006 2.03002 R16 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80408 -0.00002 0.00000 0.00017 0.00017 1.80425 A2 2.08825 0.00000 0.00000 0.00003 0.00003 2.08828 A3 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A4 1.76307 0.00005 0.00000 0.00078 0.00078 1.76385 A5 1.59491 -0.00001 0.00000 0.00008 0.00008 1.59499 A6 2.00194 0.00000 0.00000 -0.00023 -0.00023 2.00172 A7 2.12352 0.00009 0.00000 0.00020 0.00020 2.12372 A8 2.05033 -0.00005 0.00000 -0.00030 -0.00030 2.05003 A9 2.05030 -0.00005 0.00000 -0.00031 -0.00031 2.04999 A10 1.80434 0.00000 0.00000 -0.00006 -0.00006 1.80428 A11 2.08824 -0.00001 0.00000 -0.00007 -0.00007 2.08817 A12 2.07450 -0.00001 0.00000 0.00009 0.00009 2.07459 A13 1.76343 0.00004 0.00000 0.00006 0.00006 1.76348 A14 1.59505 0.00001 0.00000 -0.00001 -0.00001 1.59504 A15 2.00180 0.00000 0.00000 -0.00001 -0.00001 2.00180 A16 1.80434 0.00000 0.00000 -0.00006 -0.00006 1.80428 A17 1.59505 0.00001 0.00000 -0.00001 -0.00001 1.59504 A18 1.76343 0.00004 0.00000 0.00006 0.00006 1.76348 A19 2.07450 -0.00001 0.00000 0.00009 0.00009 2.07459 A20 2.08824 -0.00001 0.00000 -0.00007 -0.00007 2.08817 A21 2.00180 0.00000 0.00000 -0.00001 -0.00001 2.00180 A22 2.12352 0.00009 0.00000 0.00020 0.00020 2.12372 A23 2.05030 -0.00005 0.00000 -0.00031 -0.00031 2.04999 A24 2.05033 -0.00005 0.00000 -0.00030 -0.00030 2.05003 A25 1.80408 -0.00002 0.00000 0.00017 0.00017 1.80425 A26 1.59491 -0.00001 0.00000 0.00008 0.00008 1.59499 A27 1.76307 0.00005 0.00000 0.00078 0.00078 1.76385 A28 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A29 2.08825 0.00000 0.00000 0.00003 0.00003 2.08828 A30 2.00194 0.00000 0.00000 -0.00023 -0.00023 2.00172 D1 1.13066 -0.00003 0.00000 -0.00016 -0.00016 1.13050 D2 -1.63931 0.00000 0.00000 0.00118 0.00118 -1.63813 D3 3.07107 0.00002 0.00000 0.00094 0.00094 3.07201 D4 0.30110 0.00006 0.00000 0.00228 0.00228 0.30337 D5 -0.60015 -0.00001 0.00000 -0.00024 -0.00024 -0.60039 D6 2.91307 0.00003 0.00000 0.00110 0.00110 2.91417 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09694 0.00001 0.00000 0.00031 0.00031 -2.09663 D9 2.17032 0.00001 0.00000 0.00043 0.00043 2.17075 D10 -2.17032 -0.00001 0.00000 -0.00043 -0.00043 -2.17075 D11 2.01593 0.00000 0.00000 -0.00012 -0.00012 2.01581 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09694 -0.00001 0.00000 -0.00031 -0.00031 2.09663 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01593 0.00000 0.00000 0.00012 0.00012 -2.01581 D16 -1.13079 0.00003 0.00000 0.00028 0.00028 -1.13052 D17 -3.07181 -0.00002 0.00000 0.00028 0.00028 -3.07153 D18 0.60025 0.00003 0.00000 0.00026 0.00026 0.60051 D19 1.63918 -0.00001 0.00000 -0.00106 -0.00106 1.63812 D20 -0.30183 -0.00006 0.00000 -0.00106 -0.00106 -0.30289 D21 -2.91295 0.00000 0.00000 -0.00108 -0.00108 -2.91403 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 0.00008 0.00008 2.09685 D24 -2.17055 0.00000 0.00000 0.00007 0.00007 -2.17048 D25 2.17055 0.00000 0.00000 -0.00007 -0.00007 2.17048 D26 -2.01586 0.00000 0.00000 0.00000 0.00000 -2.01586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00001 0.00000 -0.00008 -0.00008 -2.09685 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01586 0.00000 0.00000 0.00000 0.00000 2.01586 D31 1.13079 -0.00003 0.00000 -0.00028 -0.00028 1.13052 D32 -1.63918 0.00001 0.00000 0.00106 0.00106 -1.63812 D33 -0.60025 -0.00003 0.00000 -0.00026 -0.00026 -0.60051 D34 2.91295 0.00000 0.00000 0.00108 0.00108 2.91403 D35 3.07181 0.00002 0.00000 -0.00028 -0.00028 3.07153 D36 0.30183 0.00006 0.00000 0.00106 0.00106 0.30289 D37 -1.13066 0.00003 0.00000 0.00016 0.00016 -1.13050 D38 0.60015 0.00001 0.00000 0.00024 0.00024 0.60039 D39 -3.07107 -0.00002 0.00000 -0.00094 -0.00094 -3.07201 D40 1.63931 0.00000 0.00000 -0.00118 -0.00118 1.63813 D41 -2.91307 -0.00003 0.00000 -0.00110 -0.00110 -2.91417 D42 -0.30110 -0.00006 0.00000 -0.00228 -0.00228 -0.30337 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001529 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-3.293624D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1408 3.2261 1.5528 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5528 3.2261 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3664 64.1121 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6479 121.867 112.7375 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8737 121.8227 112.8419 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0167 98.079 111.1989 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3819 108.8382 112.3219 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7028 116.3101 107.7156 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6687 124.8055 124.8055 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4752 119.6797 115.5067 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4736 115.5067 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.381 100.0 64.1121 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6471 112.7375 121.867 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8601 112.8419 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0369 111.1989 98.079 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3896 112.3219 108.8382 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6949 107.7156 116.3101 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.381 100.0 64.1121 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3896 112.3219 108.8382 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0369 111.1989 98.079 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8601 112.8419 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6471 112.7375 121.867 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6949 107.7156 116.3101 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6687 124.8055 124.8055 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4736 115.5067 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4752 119.6797 115.5067 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3664 64.1121 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3819 108.8382 112.3219 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0167 98.079 111.1989 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.8737 121.8227 112.8419 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6479 121.867 112.7375 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7028 116.3101 107.7156 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7823 95.8714 114.6687 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9254 -83.0471 -64.2903 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9593 179.1089 -127.1658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2516 0.1904 53.8753 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3859 -1.092 -4.8535 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9064 179.9895 176.1876 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1458 -116.9817 -119.9011 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3499 121.5896 119.2977 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3499 -121.5896 -119.2977 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5043 121.4287 120.8012 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1458 116.9817 119.9011 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5043 -121.4287 -120.8012 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7897 -114.6687 -95.8714 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0017 127.1658 -179.1089 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.392 4.8535 1.092 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9183 64.2903 83.0471 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2937 -53.8753 -0.1904 -DE/DX = -0.0001 ! ! D21 D(8,2,3,14) -166.9 -176.1876 -179.9895 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1363 119.9011 116.9817 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3634 -119.2977 -121.5896 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3634 119.2977 121.5896 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5003 -120.8012 -121.4287 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1363 -119.9011 -116.9817 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5003 120.8012 121.4287 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7897 114.6687 95.8714 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9183 -64.2903 -83.0471 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.392 -4.8535 -1.092 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9 176.1876 179.9895 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0017 -127.1658 179.1089 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2937 53.8753 0.1904 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.7823 -95.8714 -114.6687 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3859 1.092 4.8535 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9593 -179.1089 127.1658 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9254 83.0471 64.2903 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9064 -179.9895 -176.1876 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2516 -0.1904 -53.8753 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655419 -0.754642 2.601623 2 6 0 0.388998 -0.037985 2.050553 3 6 0 0.251256 0.642205 0.856048 4 6 0 -0.082349 -0.920084 -0.567871 5 6 0 -0.044286 -2.067077 0.201175 6 6 0 -0.989141 -2.317482 1.177203 7 1 0 -0.494304 -1.324486 3.497521 8 1 0 1.386471 -0.292904 2.364680 9 1 0 0.897562 -2.582489 0.277881 10 1 0 -1.999832 -1.990866 1.016706 11 1 0 -0.892011 -3.186967 1.799998 12 1 0 -1.658033 -0.390203 2.475601 13 1 0 1.101974 1.135512 0.424477 14 1 0 -0.695334 1.093078 0.622285 15 1 0 -1.037061 -0.507247 -0.836301 16 1 0 0.704269 -0.726962 -1.273039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412524 1.381474 0.000000 4 C 3.225131 2.802929 2.139996 0.000000 5 C 2.803233 2.779415 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225131 2.412524 1.381334 7 H 1.073924 2.128150 3.376553 4.106173 3.408790 8 H 2.106812 1.076388 2.106920 3.339257 3.142531 9 H 3.339543 3.142531 3.339257 2.106920 1.076388 10 H 2.418193 3.254089 3.467891 2.708173 2.120156 11 H 2.571922 3.408790 4.106173 3.376553 2.128150 12 H 1.074213 2.120156 2.708173 3.467891 3.254089 13 H 3.376548 2.128274 1.073930 2.571546 3.408863 14 H 2.708033 2.120148 1.074228 2.417653 3.253886 15 H 3.467878 3.253886 2.417653 1.074228 2.120148 16 H 4.106400 3.408863 2.571546 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571922 0.000000 8 H 3.339543 2.425862 0.000000 9 H 2.106812 3.726385 3.136233 0.000000 10 H 1.074213 2.977435 4.020840 3.048077 0.000000 11 H 1.073924 2.551194 3.726385 2.425862 1.808721 12 H 2.418193 1.808721 3.048077 4.020840 2.192561 13 H 4.106400 4.247739 2.426045 3.726500 4.443667 14 H 3.467878 3.761915 3.048081 4.020663 3.371646 15 H 2.708033 4.443475 4.020663 3.048081 2.561579 16 H 3.376548 4.954982 3.726500 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977435 0.000000 13 H 4.954982 3.761987 0.000000 14 H 4.443475 2.561579 1.808658 0.000000 15 H 3.761915 3.371646 2.977195 2.192097 0.000000 16 H 4.247739 4.443667 2.551184 2.977195 1.808658 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178446 1.206249 1.070375 2 6 0 -0.414104 0.000017 1.389707 3 6 0 0.178446 -1.206275 1.069998 4 6 0 0.178446 -1.206275 -1.069998 5 6 0 -0.414104 0.000017 -1.389707 6 6 0 0.178446 1.206249 -1.070375 7 1 0 -0.340440 2.123829 1.275597 8 1 0 -1.475604 0.000003 1.568117 9 1 0 -1.475604 0.000003 -1.568117 10 1 0 1.249752 1.280854 -1.096281 11 1 0 -0.340440 2.123829 -1.275597 12 1 0 1.249752 1.280854 1.096281 13 1 0 -0.340210 -2.123910 1.275592 14 1 0 1.249774 -1.280725 1.096049 15 1 0 1.249774 -1.280725 -1.096049 16 1 0 -0.340210 -2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353338 3.7581398 2.3802042 ********************************************************************** 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 -- 0.14573 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 5.342006 0.439432 -0.105890 -0.020032 -0.032947 0.080920 2 C 0.439432 5.282053 0.439038 -0.032993 -0.086027 -0.032947 3 C -0.105890 0.439038 5.342132 0.081406 -0.032993 -0.020032 4 C -0.020032 -0.032993 0.081406 5.342132 0.439038 -0.105890 5 C -0.032947 -0.086027 -0.032993 0.439038 5.282053 0.439432 6 C 0.080920 -0.032947 -0.020032 -0.105890 0.439432 5.342006 7 H 0.392458 -0.044242 0.003247 0.000121 0.000419 -0.009485 8 H -0.043395 0.407760 -0.043394 0.000471 -0.000298 0.000471 9 H 0.000471 -0.000298 0.000471 -0.043394 0.407760 -0.043395 10 H -0.016244 -0.000079 0.000331 0.000917 -0.054296 0.395243 11 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392458 12 H 0.395243 -0.054296 0.000917 0.000331 -0.000079 -0.016244 13 H 0.003247 -0.044220 0.392445 -0.009519 0.000419 0.000121 14 H 0.000920 -0.054301 0.395222 -0.016291 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016291 0.395222 -0.054301 0.000920 16 H 0.000121 0.000419 -0.009519 0.392445 -0.044220 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043395 0.000471 -0.016244 -0.009485 0.395243 2 C -0.044242 0.407760 -0.000298 -0.000079 0.000419 -0.054296 3 C 0.003247 -0.043394 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043394 0.000917 0.003247 0.000331 5 C 0.000419 -0.000298 0.407760 -0.054296 -0.044242 -0.000079 6 C -0.009485 0.000471 -0.043395 0.395243 0.392458 -0.016244 7 H 0.468326 -0.002363 -0.000007 0.000225 -0.000080 -0.023468 8 H -0.002363 0.469524 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469524 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477297 -0.023468 -0.001572 11 H -0.000080 -0.000007 -0.002363 -0.023468 0.468326 0.000225 12 H -0.023468 0.002368 -0.000006 -0.001572 0.000225 0.477297 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000920 0.000332 0.000121 2 C -0.044220 -0.054301 -0.000075 0.000419 3 C 0.392445 0.395222 -0.016291 -0.009519 4 C -0.009519 -0.016291 0.395222 0.392445 5 C 0.000419 -0.000075 -0.054301 -0.044220 6 C 0.000121 0.000332 0.000920 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468344 -0.023467 0.000227 -0.000080 14 H -0.023467 0.477354 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477354 -0.023467 16 H -0.000080 0.000227 -0.023467 0.468344 Mulliken charges: 1 1 C -0.427159 2 C -0.219643 3 C -0.427211 4 C -0.427211 5 C -0.219643 6 C -0.427159 7 H 0.214942 8 H 0.208832 9 H 0.208832 10 H 0.217642 11 H 0.214942 12 H 0.217642 13 H 0.214945 14 H 0.217652 15 H 0.217652 16 H 0.214945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010810 3 C 0.005385 4 C 0.005385 5 C -0.010810 6 C 0.005425 Electronic spatial extent (au): = 587.8032 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= 3.1765 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= -435.2131 XXXY= 0.0036 XXXZ= 0.0000 YYYX= 0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2214 XXZZ= -75.9847 YYZZ= -116.5107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288305489945D+02 E-N=-9.960072256324D+02 KE= 2.312136690232D+02 Symmetry A' KE= 1.154366002512D+02 Symmetry A" KE= 1.157770687720D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RHF|3-21G|C6H10|YQ711|02-Dec-2013|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,-0.6554190952,-0.7546424579,2.6016230502|C,0.3889981837,-0.03798473 03,2.0505528813|C,0.2512558674,0.6422046595,0.8560482933|C,-0.08234891 03,-0.9200844691,-0.5678705397|C,-0.0442857622,-2.0670767682,0.2011753 789|C,-0.989141389,-2.3174819208,1.1772026255|H,-0.4943043918,-1.32448 56956,3.4975208184|H,1.3864707995,-0.2929041476,2.3646798007|H,0.89756 23085,-2.5824889237,0.2778811265|H,-1.999832132,-1.9908664059,1.016705 8983|H,-0.8920109614,-3.1869669656,1.7999975446|H,-1.6580329989,-0.390 2026699,2.4756005403|H,1.1019737104,1.1355116127,0.4244774215|H,-0.695 3344739,1.0930781233,0.6222852067|H,-1.0370612969,-0.5072469803,-0.836 3007952|H,0.7042687893,-0.7269619374,-1.2730388163||Version=EM64W-G09R evD.01|State=1-A'|HF=-231.602802|RMSD=9.198e-009|RMSF=7.089e-005|Dipol e=-0.0567461,0.0225171,-0.0114103|Quadrupole=1.9350439,-1.2883683,-0.6 466756,-0.6661846,-0.7553923,-3.2677604|PG=CS [X(C6H10)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:30:40 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6554190952,-0.7546424579,2.6016230502 C,0,0.3889981837,-0.0379847303,2.0505528813 C,0,0.2512558674,0.6422046595,0.8560482933 C,0,-0.0823489103,-0.9200844691,-0.5678705397 C,0,-0.0442857622,-2.0670767682,0.2011753789 C,0,-0.989141389,-2.3174819208,1.1772026255 H,0,-0.4943043918,-1.3244856956,3.4975208184 H,0,1.3864707995,-0.2929041476,2.3646798007 H,0,0.8975623085,-2.5824889237,0.2778811265 H,0,-1.999832132,-1.9908664059,1.0167058983 H,0,-0.8920109614,-3.1869669656,1.7999975446 H,0,-1.6580329989,-0.3902026699,2.4756005403 H,0,1.1019737104,1.1355116127,0.4244774215 H,0,-0.6953344739,1.0930781233,0.6222852067 H,0,-1.0370612969,-0.5072469803,-0.8363007952 H,0,0.7042687893,-0.7269619374,-1.2730388163 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3664 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6479 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8737 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0167 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3819 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7028 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6687 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4752 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4736 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.381 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6471 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8601 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0369 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3896 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6949 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.381 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3896 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0369 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8601 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6471 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6949 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6687 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4736 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4752 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3664 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0167 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8737 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6479 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7028 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7823 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9254 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9593 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2516 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3859 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9064 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1458 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3499 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3499 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5043 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1458 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5043 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7897 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0017 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.392 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9183 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2937 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1363 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3634 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3634 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5003 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1363 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5003 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7897 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9183 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.392 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0017 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2937 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7823 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3859 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9593 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9254 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9064 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2516 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 -0.655419 -0.754642 2.601623 2 6 0 0.388998 -0.037985 2.050553 3 6 0 0.251256 0.642205 0.856048 4 6 0 -0.082349 -0.920084 -0.567871 5 6 0 -0.044286 -2.067077 0.201175 6 6 0 -0.989141 -2.317482 1.177203 7 1 0 -0.494304 -1.324486 3.497521 8 1 0 1.386471 -0.292904 2.364680 9 1 0 0.897562 -2.582489 0.277881 10 1 0 -1.999832 -1.990866 1.016706 11 1 0 -0.892011 -3.186967 1.799998 12 1 0 -1.658033 -0.390203 2.475601 13 1 0 1.101974 1.135512 0.424477 14 1 0 -0.695334 1.093078 0.622285 15 1 0 -1.037061 -0.507247 -0.836301 16 1 0 0.704269 -0.726962 -1.273039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412524 1.381474 0.000000 4 C 3.225131 2.802929 2.139996 0.000000 5 C 2.803233 2.779415 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225131 2.412524 1.381334 7 H 1.073924 2.128150 3.376553 4.106173 3.408790 8 H 2.106812 1.076388 2.106920 3.339257 3.142531 9 H 3.339543 3.142531 3.339257 2.106920 1.076388 10 H 2.418193 3.254089 3.467891 2.708173 2.120156 11 H 2.571922 3.408790 4.106173 3.376553 2.128150 12 H 1.074213 2.120156 2.708173 3.467891 3.254089 13 H 3.376548 2.128274 1.073930 2.571546 3.408863 14 H 2.708033 2.120148 1.074228 2.417653 3.253886 15 H 3.467878 3.253886 2.417653 1.074228 2.120148 16 H 4.106400 3.408863 2.571546 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571922 0.000000 8 H 3.339543 2.425862 0.000000 9 H 2.106812 3.726385 3.136233 0.000000 10 H 1.074213 2.977435 4.020840 3.048077 0.000000 11 H 1.073924 2.551194 3.726385 2.425862 1.808721 12 H 2.418193 1.808721 3.048077 4.020840 2.192561 13 H 4.106400 4.247739 2.426045 3.726500 4.443667 14 H 3.467878 3.761915 3.048081 4.020663 3.371646 15 H 2.708033 4.443475 4.020663 3.048081 2.561579 16 H 3.376548 4.954982 3.726500 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977435 0.000000 13 H 4.954982 3.761987 0.000000 14 H 4.443475 2.561579 1.808658 0.000000 15 H 3.761915 3.371646 2.977195 2.192097 0.000000 16 H 4.247739 4.443667 2.551184 2.977195 1.808658 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178446 1.206249 1.070375 2 6 0 -0.414104 0.000017 1.389707 3 6 0 0.178446 -1.206275 1.069998 4 6 0 0.178446 -1.206275 -1.069998 5 6 0 -0.414104 0.000017 -1.389707 6 6 0 0.178446 1.206249 -1.070375 7 1 0 -0.340440 2.123829 1.275597 8 1 0 -1.475604 0.000003 1.568117 9 1 0 -1.475604 0.000003 -1.568117 10 1 0 1.249752 1.280854 -1.096281 11 1 0 -0.340440 2.123829 -1.275597 12 1 0 1.249752 1.280854 1.096281 13 1 0 -0.340210 -2.123910 1.275592 14 1 0 1.249774 -1.280725 1.096049 15 1 0 1.249774 -1.280725 -1.096049 16 1 0 -0.340210 -2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353338 3.7581398 2.3802042 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 228.8305489945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\e\1 5 hexadiene qst2 angle change.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) = -231.602802001 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= 6.32D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D-12 5.52D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.16D-13 1.81D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.64D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.36D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.87D-03 2.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.27D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.20D-07 1.00D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.13D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.86D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.18D-13 8.08D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -- 0.14573 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 5.342006 0.439432 -0.105890 -0.020032 -0.032947 0.080920 2 C 0.439432 5.282053 0.439038 -0.032993 -0.086027 -0.032947 3 C -0.105890 0.439038 5.342132 0.081406 -0.032993 -0.020032 4 C -0.020032 -0.032993 0.081406 5.342132 0.439038 -0.105890 5 C -0.032947 -0.086027 -0.032993 0.439038 5.282053 0.439432 6 C 0.080920 -0.032947 -0.020032 -0.105890 0.439432 5.342006 7 H 0.392458 -0.044242 0.003247 0.000121 0.000419 -0.009485 8 H -0.043395 0.407760 -0.043394 0.000471 -0.000298 0.000471 9 H 0.000471 -0.000298 0.000471 -0.043394 0.407760 -0.043395 10 H -0.016244 -0.000079 0.000331 0.000917 -0.054296 0.395243 11 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392458 12 H 0.395243 -0.054296 0.000917 0.000331 -0.000079 -0.016244 13 H 0.003247 -0.044220 0.392445 -0.009519 0.000419 0.000121 14 H 0.000920 -0.054301 0.395222 -0.016291 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016291 0.395222 -0.054301 0.000920 16 H 0.000121 0.000419 -0.009519 0.392445 -0.044220 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043395 0.000471 -0.016244 -0.009485 0.395243 2 C -0.044242 0.407760 -0.000298 -0.000079 0.000419 -0.054296 3 C 0.003247 -0.043394 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043394 0.000917 0.003247 0.000331 5 C 0.000419 -0.000298 0.407760 -0.054296 -0.044242 -0.000079 6 C -0.009485 0.000471 -0.043395 0.395243 0.392458 -0.016244 7 H 0.468326 -0.002363 -0.000007 0.000225 -0.000080 -0.023468 8 H -0.002363 0.469524 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469524 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477297 -0.023468 -0.001572 11 H -0.000080 -0.000007 -0.002363 -0.023468 0.468326 0.000225 12 H -0.023468 0.002368 -0.000006 -0.001572 0.000225 0.477297 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000920 0.000332 0.000121 2 C -0.044220 -0.054301 -0.000075 0.000419 3 C 0.392445 0.395222 -0.016291 -0.009519 4 C -0.009519 -0.016291 0.395222 0.392445 5 C 0.000419 -0.000075 -0.054301 -0.044220 6 C 0.000121 0.000332 0.000920 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468344 -0.023467 0.000227 -0.000080 14 H -0.023467 0.477354 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477354 -0.023467 16 H -0.000080 0.000227 -0.023467 0.468344 Mulliken charges: 1 1 C -0.427159 2 C -0.219643 3 C -0.427211 4 C -0.427211 5 C -0.219643 6 C -0.427159 7 H 0.214942 8 H 0.208832 9 H 0.208832 10 H 0.217642 11 H 0.214942 12 H 0.217642 13 H 0.214945 14 H 0.217652 15 H 0.217652 16 H 0.214945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010810 3 C 0.005385 4 C 0.005385 5 C -0.010810 6 C 0.005425 APT charges: 1 1 C 0.064054 2 C -0.168512 3 C 0.064244 4 C 0.064244 5 C -0.168512 6 C 0.064054 7 H 0.004960 8 H 0.022929 9 H 0.022929 10 H 0.003786 11 H 0.004960 12 H 0.003786 13 H 0.004842 14 H 0.003697 15 H 0.003697 16 H 0.004842 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072800 2 C -0.145583 3 C 0.072783 4 C 0.072783 5 C -0.145583 6 C 0.072800 Electronic spatial extent (au): = 587.8032 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= 3.1765 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= -435.2131 XXXY= 0.0036 XXXZ= 0.0000 YYYX= 0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2214 XXZZ= -75.9847 YYZZ= -116.5107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288305489945D+02 E-N=-9.960072255860D+02 KE= 2.312136690043D+02 Symmetry A' KE= 1.154366002416D+02 Symmetry A" KE= 1.157770687627D+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 --- -839.9365 -4.6336 -0.0002 0.0008 0.0009 2.5591 Low frequencies --- 3.1169 155.1796 382.0294 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3263389 1.1496015 6.2291037 Diagonal vibrational hyperpolarizability: -0.5456408 -0.0937245 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 -- -839.9365 155.1794 382.0294 Red. masses -- 8.4433 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 42.4148 Depolar (P) -- 0.7500 0.7500 0.1871 Depolar (U) -- 0.8571 0.8571 0.3153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 12 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 13 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 14 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 15 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 16 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.1797 441.8823 459.3504 Red. masses -- 4.5454 2.1409 2.1539 Frc consts -- 0.4182 0.2463 0.2678 IR Inten -- 0.0001 12.1171 0.0038 Raman Activ -- 21.1189 18.2305 1.8072 Depolar (P) -- 0.7500 0.7500 0.1140 Depolar (U) -- 0.8571 0.8571 0.2046 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 -0.09 0.00 -0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 0.01 0.00 0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 -0.09 0.00 -0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 0.09 0.00 -0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 0.09 0.00 -0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 -0.09 0.00 -0.04 -0.14 -0.02 0.03 8 1 0.00 0.17 0.00 0.07 0.00 0.54 0.17 0.00 0.47 9 1 0.00 -0.17 0.00 -0.07 0.00 0.54 0.17 0.00 -0.47 10 1 -0.04 -0.17 0.22 0.09 -0.06 -0.24 -0.06 0.20 0.18 11 1 -0.04 -0.16 0.23 0.09 0.00 -0.04 -0.14 -0.02 -0.03 12 1 0.04 0.17 0.22 -0.09 0.06 -0.24 -0.06 0.20 -0.18 13 1 -0.04 0.16 -0.23 -0.09 0.00 -0.04 -0.14 0.02 0.03 14 1 -0.04 0.17 -0.22 -0.09 -0.06 -0.24 -0.06 -0.20 -0.18 15 1 0.04 -0.17 -0.22 0.09 0.06 -0.24 -0.06 -0.20 0.18 16 1 0.04 -0.16 -0.23 0.09 0.00 -0.04 -0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8921 494.2568 858.5978 Red. masses -- 1.7179 1.8141 1.4367 Frc consts -- 0.2141 0.2611 0.6240 IR Inten -- 2.8264 0.0415 0.1295 Raman Activ -- 0.6240 8.2038 5.1503 Depolar (P) -- 0.7500 0.1974 0.7311 Depolar (U) -- 0.8571 0.3297 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 -0.02 0.09 0.05 0.01 -0.03 0.00 2 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.01 -0.02 -0.09 0.05 0.01 0.04 0.00 4 6 0.03 0.09 0.01 -0.02 -0.09 -0.05 0.01 0.04 0.00 5 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.01 -0.02 0.09 -0.05 0.01 -0.03 0.00 7 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 -0.13 -0.03 -0.38 8 1 0.10 0.00 -0.13 0.04 0.00 -0.31 -0.07 0.00 -0.23 9 1 -0.10 0.00 -0.13 0.04 0.00 0.31 -0.07 0.00 0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.01 0.08 -0.22 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 -0.13 -0.03 0.38 12 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.01 0.08 0.22 13 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 -0.12 0.03 -0.38 14 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 -0.08 0.21 15 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 -0.08 -0.21 16 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 -0.12 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.1403 872.2341 886.2455 Red. masses -- 1.2610 1.4577 1.0875 Frc consts -- 0.5561 0.6534 0.5033 IR Inten -- 15.5451 71.5003 7.5947 Raman Activ -- 1.1175 6.2511 0.6494 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 8 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 9 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.01 0.18 -0.18 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 12 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.01 0.18 0.18 13 1 -0.05 0.06 0.28 -0.04 -0.01 -0.38 0.20 -0.07 0.37 14 1 0.03 -0.12 0.38 0.02 -0.02 0.12 -0.01 0.18 -0.18 15 1 0.03 -0.12 -0.38 -0.02 0.02 0.12 -0.01 0.18 0.18 16 1 -0.05 0.06 -0.28 0.04 0.01 -0.38 0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.1759 1085.0772 1106.0104 Red. masses -- 1.2291 1.0425 1.8260 Frc consts -- 0.6972 0.7232 1.3161 IR Inten -- 0.0001 0.0001 2.6325 Raman Activ -- 0.7699 3.8104 7.0462 Depolar (P) -- 0.7500 0.7500 0.0515 Depolar (U) -- 0.8571 0.8571 0.0980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.15 -0.15 0.25 -0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 11 1 -0.19 -0.11 0.27 0.15 0.15 0.25 -0.23 -0.20 0.18 12 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 13 1 -0.19 0.11 -0.27 0.14 -0.15 -0.25 -0.23 0.20 -0.18 14 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09 15 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09 16 1 0.19 -0.11 -0.27 -0.14 0.15 -0.25 -0.23 0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.1842 1131.2273 1160.5494 Red. masses -- 1.0767 1.9125 1.2583 Frc consts -- 0.7946 1.4420 0.9985 IR Inten -- 0.2054 26.5114 0.1513 Raman Activ -- 0.0001 0.1112 19.3579 Depolar (P) -- 0.3987 0.7500 0.3175 Depolar (U) -- 0.5701 0.8571 0.4819 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 9 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 11 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 12 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 13 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 14 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 15 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 16 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5524 1188.0768 1197.8978 Red. masses -- 1.2208 1.2204 1.2365 Frc consts -- 0.9721 1.0149 1.0454 IR Inten -- 31.5044 0.0000 0.0025 Raman Activ -- 2.9912 5.5019 6.9261 Depolar (P) -- 0.7500 0.1519 0.7500 Depolar (U) -- 0.8571 0.2638 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 -0.04 0.00 -0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 0.02 0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 -0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 0.07 -0.35 0.02 0.06 -0.03 0.04 -0.05 0.33 8 1 0.05 0.00 0.46 0.03 0.00 0.44 0.00 0.02 0.00 9 1 -0.05 0.00 0.46 0.03 0.00 -0.44 0.00 -0.02 0.00 10 1 -0.03 -0.02 0.09 0.03 0.02 -0.38 0.00 0.02 0.37 11 1 0.02 -0.07 -0.35 0.02 0.06 0.03 -0.04 0.05 0.33 12 1 0.03 0.02 0.09 0.03 0.02 0.38 0.00 -0.02 0.37 13 1 -0.02 -0.07 -0.35 0.02 -0.06 -0.03 -0.04 -0.05 -0.33 14 1 0.03 -0.02 0.09 0.03 -0.02 0.38 0.00 -0.02 -0.36 15 1 -0.03 0.02 0.09 0.03 -0.02 -0.38 0.00 0.02 -0.36 16 1 0.02 0.07 -0.35 0.02 -0.06 0.03 0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.2167 1396.3716 1403.1160 Red. masses -- 1.2711 1.4485 2.0924 Frc consts -- 1.1114 1.6641 2.4271 IR Inten -- 20.4018 3.4897 2.1105 Raman Activ -- 3.2234 7.0375 2.5993 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 0.00 0.04 9 1 0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.00 0.04 10 1 0.01 -0.06 -0.44 -0.05 -0.19 -0.23 -0.07 -0.41 -0.06 11 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 1 -0.01 0.06 -0.44 -0.05 -0.19 0.23 0.07 0.41 -0.06 13 1 -0.10 0.05 -0.14 0.06 -0.08 -0.11 -0.04 0.07 0.15 14 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 15 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 16 1 0.10 -0.05 -0.14 0.06 -0.08 0.11 0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.6685 1423.4298 1582.9890 Red. masses -- 1.8760 1.3465 1.3354 Frc consts -- 2.2214 1.6074 1.9717 IR Inten -- 0.1057 0.0000 10.4314 Raman Activ -- 9.9464 8.9157 0.0181 Depolar (P) -- 0.0502 0.7500 0.7474 Depolar (U) -- 0.0956 0.8571 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.06 -0.04 0.02 0.03 -0.01 -0.02 2 6 -0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 0.08 -0.01 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 -0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 0.01 0.06 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.08 0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 0.20 0.05 0.20 0.03 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08 12 1 0.06 0.39 -0.20 -0.05 -0.20 0.03 0.03 -0.15 -0.01 13 1 -0.06 0.08 0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 14 1 0.06 -0.39 -0.20 0.05 -0.19 -0.02 -0.03 -0.15 0.01 15 1 0.06 -0.39 0.20 -0.05 0.19 -0.02 -0.03 -0.15 -0.01 16 1 -0.06 0.08 -0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.7106 1671.4305 1687.0064 Red. masses -- 1.1982 1.2694 1.4901 Frc consts -- 1.8066 2.0895 2.4987 IR Inten -- 0.0000 0.5730 0.4972 Raman Activ -- 9.3544 3.5300 22.7521 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 -0.01 0.01 0.06 0.02 2 6 0.00 0.08 0.00 -0.03 0.00 0.02 0.01 -0.10 0.00 3 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 -0.03 0.09 -0.01 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 -0.03 0.09 0.01 5 6 0.00 -0.08 0.00 0.03 0.00 0.02 0.01 -0.10 0.00 6 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 0.01 0.06 -0.02 7 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 -0.18 -0.04 -0.06 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.01 0.24 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.01 0.24 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 0.03 -0.25 0.07 11 1 0.30 0.19 0.03 0.33 0.16 0.03 -0.18 -0.04 0.06 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 0.03 -0.25 -0.07 13 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 0.35 -0.11 0.06 14 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 -0.07 -0.41 0.11 15 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 -0.07 -0.41 -0.11 16 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 0.35 -0.11 -0.06 31 32 33 A' A" A" Frequencies -- 1687.1459 1747.6100 3301.9616 Red. masses -- 1.2521 2.8566 1.0715 Frc consts -- 2.0999 5.1403 6.8829 IR Inten -- 8.0210 0.0000 0.5141 Raman Activ -- 11.1869 22.4640 20.9431 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.03 0.12 -0.02 0.00 0.02 0.00 2 6 0.02 0.02 -0.02 0.00 -0.22 0.00 0.05 0.00 -0.01 3 6 -0.03 0.04 0.01 -0.03 0.12 0.02 0.01 -0.02 0.00 4 6 -0.03 0.04 -0.01 0.03 -0.12 0.02 -0.01 0.02 0.00 5 6 0.02 0.02 0.02 0.00 0.22 0.00 -0.05 0.00 -0.01 6 6 -0.04 -0.07 0.00 -0.03 -0.12 -0.02 0.00 -0.02 0.00 7 1 0.38 0.17 0.00 -0.20 0.00 -0.01 0.12 -0.21 -0.04 8 1 0.03 -0.05 0.00 0.00 0.38 0.00 -0.54 0.00 0.09 9 1 0.03 -0.05 0.00 0.00 -0.38 0.00 0.54 0.00 0.09 10 1 -0.07 0.38 -0.08 -0.08 0.30 -0.01 0.17 0.01 0.00 11 1 0.38 0.17 0.00 0.20 0.00 -0.01 -0.12 0.21 -0.04 12 1 -0.07 0.38 0.08 0.08 -0.30 -0.01 -0.17 -0.01 0.00 13 1 0.27 -0.14 -0.03 0.20 0.00 0.01 0.13 0.22 -0.05 14 1 -0.05 -0.24 0.04 -0.07 -0.30 0.01 -0.19 0.01 0.00 15 1 -0.05 -0.24 -0.04 0.07 0.30 0.01 0.19 -0.01 0.00 16 1 0.27 -0.14 0.03 -0.20 0.00 0.01 -0.13 -0.22 -0.05 34 35 36 A" A' A" Frequencies -- 3303.0196 3307.1924 3309.0654 Red. masses -- 1.0590 1.0817 1.0748 Frc consts -- 6.8069 6.9705 6.9344 IR Inten -- 0.0065 27.3582 30.9809 Raman Activ -- 26.9221 77.8949 1.9960 Depolar (P) -- 0.7500 0.6977 0.7500 Depolar (U) -- 0.8571 0.8219 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.16 -0.26 -0.05 -0.09 0.15 0.03 0.10 -0.18 -0.03 8 1 -0.02 0.00 0.00 0.64 0.00 -0.11 0.40 0.00 -0.07 9 1 0.02 0.00 0.00 0.64 0.00 0.11 -0.40 0.00 -0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.36 0.02 0.00 11 1 -0.16 0.26 -0.05 -0.09 0.15 -0.03 -0.10 0.18 -0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.36 -0.02 0.00 13 1 -0.15 -0.26 0.05 -0.09 -0.15 0.03 0.10 0.17 -0.03 14 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 15 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 16 1 0.15 0.26 0.05 -0.09 -0.15 -0.03 -0.10 -0.17 -0.03 37 38 39 A' A' A" Frequencies -- 3317.6331 3324.7586 3379.9546 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8461 6.9317 7.5055 IR Inten -- 30.9589 1.1238 0.0004 Raman Activ -- 0.3075 361.5565 23.3414 Depolar (P) -- 0.6745 0.0784 0.7500 Depolar (U) -- 0.8056 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.06 -0.16 0.26 0.06 -0.19 0.33 0.07 8 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 10 1 -0.36 -0.02 0.00 0.36 0.02 0.00 0.30 0.02 0.00 11 1 0.17 -0.29 0.06 -0.16 0.26 -0.06 0.19 -0.33 0.07 12 1 -0.36 -0.02 0.00 0.36 0.02 0.00 -0.30 -0.02 0.00 13 1 -0.17 -0.29 0.06 -0.15 -0.26 0.05 0.19 0.34 -0.07 14 1 0.37 -0.02 0.00 0.35 -0.02 0.00 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.35 -0.02 0.00 -0.31 0.03 0.00 16 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.05 -0.19 -0.34 -0.07 40 41 42 A" A' A' Frequencies -- 3384.0441 3397.0190 3403.8360 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5220 7.5740 7.6038 IR Inten -- 1.5589 12.5466 40.0214 Raman Activ -- 36.0366 92.0535 97.6437 Depolar (P) -- 0.7500 0.7500 0.6054 Depolar (U) -- 0.8571 0.8571 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 0.00 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.19 -0.33 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 8 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 9 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.19 0.33 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.32 -0.07 -0.17 -0.32 0.07 -0.17 -0.30 0.06 14 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.32 -0.07 -0.17 -0.32 -0.07 -0.17 -0.30 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.92908 480.22194 758.22958 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 2009.06 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 -130.300791 Total V=0 0.185379D+14 13.268062 30.550841 Vib (Bot) 0.647020D-69 -69.189082 -159.313750 Vib (Bot) 1 0.130469D+01 0.115507 0.265965 Vib (Bot) 2 0.472604D+00 -0.325503 -0.749497 Vib (Bot) 3 0.452612D+00 -0.344274 -0.792721 Vib (Bot) 4 0.390629D+00 -0.408236 -0.939998 Vib (Bot) 5 0.370478D+00 -0.431237 -0.992960 Vib (Bot) 6 0.369876D+00 -0.431943 -0.994586 Vib (Bot) 7 0.334217D+00 -0.475972 -1.095965 Vib (V=0) 0.465472D+01 0.667894 1.537882 Vib (V=0) 1 0.189722D+01 0.278117 0.640388 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 0.126192 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 0.096596 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 0.000113190 -0.000046490 0.000029038 2 6 -0.000104595 0.000135950 0.000137048 3 6 0.000061152 -0.000107622 -0.000144755 4 6 0.000112706 0.000133808 0.000075292 5 6 -0.000158886 -0.000118299 -0.000094683 6 6 0.000112246 -0.000050910 0.000025010 7 1 -0.000014429 0.000056284 0.000039750 8 1 -0.000030011 -0.000067854 -0.000069824 9 1 0.000001378 0.000079139 0.000064150 10 1 -0.000003301 0.000018276 0.000001089 11 1 -0.000034785 -0.000039044 -0.000047135 12 1 -0.000007526 -0.000001511 -0.000016947 13 1 -0.000008080 0.000048278 0.000040855 14 1 -0.000002407 0.000017126 0.000015970 15 1 -0.000009501 -0.000016097 -0.000014310 16 1 -0.000027152 -0.000041035 -0.000040548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158886 RMS 0.000070887 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085214 RMS 0.000028674 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07799 0.00294 0.00918 0.01562 0.01653 Eigenvalues --- 0.01700 0.03080 0.03119 0.03764 0.03993 Eigenvalues --- 0.04919 0.04995 0.05482 0.05884 0.06441 Eigenvalues --- 0.06456 0.06619 0.06643 0.06913 0.07535 Eigenvalues --- 0.08521 0.08737 0.10150 0.13073 0.13199 Eigenvalues --- 0.14248 0.16299 0.22102 0.38560 0.38609 Eigenvalues --- 0.38960 0.39094 0.39281 0.39614 0.39770 Eigenvalues --- 0.39805 0.39885 0.40189 0.40267 0.48029 Eigenvalues --- 0.48508 0.57794 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.55524 -0.55496 -0.15002 -0.15002 0.14989 R1 D34 D21 D6 D41 1 0.14989 0.11756 -0.11756 -0.11751 0.11751 Angle between quadratic step and forces= 57.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043912 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 9.82D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00003 0.00000 0.00021 0.00021 2.61055 R2 4.04543 0.00008 0.00000 -0.00145 -0.00145 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.02997 0.00001 0.00000 0.00007 0.00007 2.03003 R5 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R6 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R7 4.04401 -0.00003 0.00000 -0.00003 -0.00003 4.04398 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R10 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R11 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61034 -0.00003 0.00000 0.00021 0.00021 2.61055 R14 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R15 2.02997 0.00001 0.00000 0.00007 0.00007 2.03003 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80408 -0.00002 0.00000 0.00033 0.00033 1.80442 A2 2.08825 0.00000 0.00000 -0.00015 -0.00015 2.08810 A3 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A4 1.76307 0.00005 0.00000 0.00099 0.00099 1.76406 A5 1.59491 -0.00001 0.00000 0.00021 0.00021 1.59513 A6 2.00194 0.00000 0.00000 -0.00029 -0.00029 2.00165 A7 2.12352 0.00009 0.00000 0.00027 0.00027 2.12379 A8 2.05033 -0.00005 0.00000 -0.00044 -0.00044 2.04989 A9 2.05030 -0.00005 0.00000 -0.00041 -0.00041 2.04989 A10 1.80434 0.00000 0.00000 0.00008 0.00008 1.80442 A11 2.08824 -0.00001 0.00000 -0.00014 -0.00014 2.08810 A12 2.07450 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A13 1.76343 0.00004 0.00000 0.00063 0.00063 1.76406 A14 1.59505 0.00001 0.00000 0.00008 0.00008 1.59512 A15 2.00180 0.00000 0.00000 -0.00015 -0.00015 2.00165 A16 1.80434 0.00000 0.00000 0.00008 0.00008 1.80442 A17 1.59505 0.00001 0.00000 0.00008 0.00008 1.59512 A18 1.76343 0.00004 0.00000 0.00063 0.00063 1.76406 A19 2.07450 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A20 2.08824 -0.00001 0.00000 -0.00014 -0.00014 2.08810 A21 2.00180 0.00000 0.00000 -0.00015 -0.00015 2.00165 A22 2.12352 0.00009 0.00000 0.00027 0.00027 2.12379 A23 2.05030 -0.00005 0.00000 -0.00041 -0.00041 2.04989 A24 2.05033 -0.00005 0.00000 -0.00044 -0.00044 2.04989 A25 1.80408 -0.00002 0.00000 0.00033 0.00033 1.80442 A26 1.59491 -0.00001 0.00000 0.00021 0.00021 1.59513 A27 1.76307 0.00005 0.00000 0.00099 0.00099 1.76406 A28 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A29 2.08825 0.00000 0.00000 -0.00015 -0.00015 2.08810 A30 2.00194 0.00000 0.00000 -0.00029 -0.00029 2.00165 D1 1.13066 -0.00003 0.00000 -0.00052 -0.00052 1.13015 D2 -1.63931 0.00000 0.00000 0.00130 0.00130 -1.63800 D3 3.07107 0.00002 0.00000 0.00087 0.00087 3.07194 D4 0.30110 0.00006 0.00000 0.00269 0.00269 0.30379 D5 -0.60015 -0.00001 0.00000 -0.00085 -0.00085 -0.60100 D6 2.91307 0.00003 0.00000 0.00097 0.00097 2.91403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09694 0.00001 0.00000 0.00025 0.00025 -2.09669 D9 2.17032 0.00001 0.00000 0.00038 0.00038 2.17070 D10 -2.17032 -0.00001 0.00000 -0.00038 -0.00038 -2.17070 D11 2.01593 0.00000 0.00000 -0.00013 -0.00013 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09694 -0.00001 0.00000 -0.00025 -0.00025 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01593 0.00000 0.00000 0.00013 0.00013 -2.01580 D16 -1.13079 0.00003 0.00000 0.00065 0.00065 -1.13015 D17 -3.07181 -0.00002 0.00000 -0.00013 -0.00013 -3.07194 D18 0.60025 0.00003 0.00000 0.00074 0.00074 0.60100 D19 1.63918 -0.00001 0.00000 -0.00118 -0.00118 1.63800 D20 -0.30183 -0.00006 0.00000 -0.00196 -0.00196 -0.30379 D21 -2.91295 0.00000 0.00000 -0.00108 -0.00108 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 -0.00009 -0.00009 2.09669 D24 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D25 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D26 -2.01586 0.00000 0.00000 0.00006 0.00006 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00001 0.00000 0.00009 0.00009 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01586 0.00000 0.00000 -0.00006 -0.00006 2.01580 D31 1.13079 -0.00003 0.00000 -0.00065 -0.00065 1.13015 D32 -1.63918 0.00001 0.00000 0.00118 0.00118 -1.63800 D33 -0.60025 -0.00003 0.00000 -0.00074 -0.00074 -0.60100 D34 2.91295 0.00000 0.00000 0.00108 0.00108 2.91404 D35 3.07181 0.00002 0.00000 0.00013 0.00013 3.07194 D36 0.30183 0.00006 0.00000 0.00196 0.00196 0.30379 D37 -1.13066 0.00003 0.00000 0.00052 0.00052 -1.13015 D38 0.60015 0.00001 0.00000 0.00085 0.00085 0.60100 D39 -3.07107 -0.00002 0.00000 -0.00087 -0.00087 -3.07194 D40 1.63931 0.00000 0.00000 -0.00130 -0.00130 1.63800 D41 -2.91307 -0.00003 0.00000 -0.00097 -0.00097 -2.91403 D42 -0.30110 -0.00006 0.00000 -0.00269 -0.00269 -0.30379 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001536 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-4.895869D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1408 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3664 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6479 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8737 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0167 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3819 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7028 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6687 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4752 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4736 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.381 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6471 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8601 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0369 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3896 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6949 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.381 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3896 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0369 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8601 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6471 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6949 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6687 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4736 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4752 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3664 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3819 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0167 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.8737 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6479 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7028 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7823 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9254 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9593 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2516 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3859 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9064 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1458 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3499 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3499 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5043 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1458 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5043 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7897 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0017 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.392 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9183 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2937 -DE/DX = -0.0001 ! ! D21 D(8,2,3,14) -166.9 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1363 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3634 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3634 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5003 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1363 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5003 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7897 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9183 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.392 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0017 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2937 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.7823 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3859 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9593 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9254 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9064 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2516 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RHF|3-21G|C6H10|YQ711|02-Dec-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.6554190952,-0.7546424579,2.6016230502|C,0.3 889981837,-0.0379847303,2.0505528813|C,0.2512558674,0.6422046595,0.856 0482933|C,-0.0823489103,-0.9200844691,-0.5678705397|C,-0.0442857622,-2 .0670767682,0.2011753789|C,-0.989141389,-2.3174819208,1.1772026255|H,- 0.4943043918,-1.3244856956,3.4975208184|H,1.3864707995,-0.2929041476,2 .3646798007|H,0.8975623085,-2.5824889237,0.2778811265|H,-1.999832132,- 1.9908664059,1.0167058983|H,-0.8920109614,-3.1869669656,1.7999975446|H ,-1.6580329989,-0.3902026699,2.4756005403|H,1.1019737104,1.1355116127, 0.4244774215|H,-0.6953344739,1.0930781233,0.6222852067|H,-1.0370612969 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:30:52 2013.