Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 520. 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 08-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.18523 -1.59525 2.22163 C -0.25374 -0.78833 1.75955 C -0.44807 0.19522 0.63187 C 0.51233 -0.41376 -0.42559 C 1.03075 -1.60281 0.34523 C 0.80917 -2.86018 0.02546 H -0.99083 -2.28771 3.0184 H 0.73564 -0.81777 2.18387 H 1.60678 -1.36988 1.22484 H 0.23935 -3.13171 -0.84428 H 1.19003 -3.67092 0.61688 H -2.18362 -1.59472 1.82399 H -0.1491 1.20407 0.89882 H -1.47376 0.2368 0.28126 H -0.0039 -0.69529 -1.33715 H 1.29677 0.28727 -0.69328 ---------------- e)QST2orientated ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6416 -0.18632 -0.41041 C 1.21931 -1.43671 0.20567 C 1.29369 -2.60523 -0.39547 C -1.26522 -2.16868 1.51824 C -0.42869 -1.15572 1.43804 C -0.59059 0.02378 0.51101 H 1.31996 0.65953 -0.35763 H 1.57262 -1.33434 1.21783 H 0.45503 -1.14399 2.05341 H -1.52506 0.00176 -0.03943 H -0.53509 0.9758 1.02965 H 0.36077 -0.31986 -1.44964 H 1.70202 -3.46911 0.09352 H 0.95163 -2.74618 -1.40443 H -2.15721 -2.21564 0.92074 H -1.09612 -2.99174 2.18617 Iteration 1 RMS(Cart)= 0.07168193 RMS(Int)= 0.62639117 Iteration 2 RMS(Cart)= 0.04808248 RMS(Int)= 0.62385405 Iteration 3 RMS(Cart)= 0.04612108 RMS(Int)= 0.62422464 Iteration 4 RMS(Cart)= 0.04102458 RMS(Int)= 0.62745633 Iteration 5 RMS(Cart)= 0.03684440 RMS(Int)= 0.63277988 Iteration 6 RMS(Cart)= 0.03350528 RMS(Int)= 0.63902641 Iteration 7 RMS(Cart)= 0.03183886 RMS(Int)= 0.64370605 Iteration 8 RMS(Cart)= 0.00315063 RMS(Int)= 0.64571919 Iteration 9 RMS(Cart)= 0.00123945 RMS(Int)= 0.64647096 Iteration 10 RMS(Cart)= 0.00046835 RMS(Int)= 0.64674959 Iteration 11 RMS(Cart)= 0.00017990 RMS(Int)= 0.64685297 Iteration 12 RMS(Cart)= 0.00007091 RMS(Int)= 0.64689143 Iteration 13 RMS(Cart)= 0.00002894 RMS(Int)= 0.64690581 Iteration 14 RMS(Cart)= 0.00001231 RMS(Int)= 0.64691121 Iteration 15 RMS(Cart)= 0.00000546 RMS(Int)= 0.64691326 Iteration 16 RMS(Cart)= 0.00000250 RMS(Int)= 0.64691404 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691434 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691446 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691451 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691453 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691453 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691454 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691454 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691454 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691454 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691454 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691454 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6645 0.1821 0.1773 0.9738 2 6.0944 4.5475 -1.5800 -1.5469 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 2.6737 -0.1821 -0.1778 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9345 4.4814 1.5800 1.5469 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 2.4872 2.6646 0.1821 0.1773 0.9739 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 1.1193 1.4263 0.3130 0.3070 0.9807 18 2.1270 2.1096 -0.0796 -0.0173 0.2176 19 2.1262 2.0908 -0.0783 -0.0354 0.4523 20 1.7117 1.7272 0.1145 0.0155 0.1356 21 1.8994 1.9246 0.0304 0.0252 0.8276 22 2.0300 2.0091 -0.0750 -0.0209 0.2787 23 2.1783 2.1785 0.0000 0.0002 24 2.0888 2.0530 -0.0364 -0.0357 0.9809 25 2.0159 2.0516 0.0364 0.0356 0.9782 26 1.7453 1.4394 -0.3129 -0.3059 0.9777 27 1.9677 2.0947 0.0797 0.1270 1.5940 28 1.9696 2.0756 0.0783 0.1060 1.3539 29 1.9408 1.9080 -0.1145 -0.0327 0.2857 30 1.9603 1.9178 -0.0307 -0.0425 1.3866 31 1.8800 1.9460 0.0750 0.0661 0.8808 32 1.7453 1.4393 -0.3130 -0.3060 0.9778 33 1.9603 1.9180 -0.0304 -0.0423 1.3894 34 1.9408 1.9080 -0.1145 -0.0327 0.2858 35 1.9696 2.0755 0.0783 0.1060 1.3531 36 1.9677 2.0947 0.0796 0.1270 1.5949 37 1.8800 1.9460 0.0750 0.0660 0.8803 38 2.1783 2.1785 0.0000 0.0002 39 2.0159 2.0515 0.0364 0.0356 0.9783 40 2.0888 2.0531 -0.0364 -0.0357 0.9808 41 1.1196 1.4265 0.3129 0.3068 0.9808 42 1.8990 1.9244 0.0307 0.0254 0.8282 43 1.7117 1.7273 0.1145 0.0155 0.1356 44 2.1262 2.0908 -0.0783 -0.0353 0.4514 45 2.1270 2.1096 -0.0797 -0.0174 0.2184 46 2.0300 2.0091 -0.0750 -0.0209 0.2784 47 1.6731 1.8363 0.1637 0.1633 0.9973 48 -1.4496 -1.2933 0.1634 0.1563 0.9565 49 3.1260 -2.7795 -2.6732 -5.9054 2.2092 50 0.0033 0.3741 0.4681 0.3707 0.7920 51 -0.0193 -0.0603 -0.0331 -0.0411 1.2407 52 3.1413 3.0932 -0.0334 -0.0481 1.4375 53 0.0000 0.0000 0.0000 0.0000 54 -2.0420 -2.0733 -0.0254 -0.0313 1.2320 55 2.1221 2.0967 -0.0200 -0.0254 1.2724 56 -2.1221 -2.0967 0.0199 0.0254 1.2734 57 2.1191 2.1132 -0.0055 -0.0059 58 0.0000 0.0000 -0.0001 -0.0001 59 2.0419 2.0732 0.0254 0.0313 1.2318 60 -0.0002 -0.0001 0.0000 0.0001 61 -2.1192 -2.1133 0.0054 0.0059 62 -2.0010 -1.8430 0.1641 0.1580 0.9630 63 2.2198 2.5551 -2.6729 0.3353 -0.1254 64 0.0850 0.0524 -0.0329 -0.0326 0.9906 65 1.1224 1.2867 0.1637 0.1643 1.0036 66 -0.9400 -0.5984 0.4684 0.3416 0.7293 67 -3.0748 -3.1012 -0.0333 -0.0263 0.7903 68 0.0000 0.0000 0.0000 0.0000 69 2.0927 2.0611 -0.0254 -0.0316 1.2436 70 -2.0822 -2.0810 -0.0199 0.0012 -0.0609 71 2.0821 2.0810 0.0200 -0.0011 -0.0565 72 -2.1083 -2.1411 -0.0054 -0.0328 73 -0.0001 0.0000 0.0001 0.0001 74 -2.0928 -2.0612 0.0254 0.0316 1.2436 75 -0.0001 -0.0001 0.0000 0.0000 76 2.1082 2.1410 0.0055 0.0328 77 2.0005 1.8429 -0.1637 -0.1576 0.9628 78 -1.1228 -1.2868 -0.1634 -0.1639 1.0036 79 -0.0855 -0.0527 0.0331 0.0328 0.9910 80 3.0744 3.1009 0.0334 0.0265 0.7917 81 -2.2203 -2.5553 2.6732 -0.3350 -0.1253 82 0.9395 0.5982 -0.4681 -0.3413 0.7292 83 -1.6728 -1.8364 -0.1641 -0.1636 0.9972 84 0.0191 0.0601 0.0329 0.0409 1.2424 85 -3.1259 2.7792 2.6729 5.9051 2.2093 86 1.4498 1.2932 -0.1637 -0.1566 0.9565 87 -3.1414 -3.0935 0.0333 0.0479 1.4395 88 -0.0033 -0.3743 -0.4684 -0.3710 0.7921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4065 3.225 1.5529 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4148 1.5089 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3715 1.5529 3.225 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4148 1.5089 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.41 1.3162 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7211 64.1331 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8737 121.8661 112.7426 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.7929 121.8227 112.847 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.9639 98.0741 111.1972 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.2716 108.8293 112.3147 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.1128 116.3108 107.7143 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8204 124.8101 124.81 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6303 119.6766 115.5043 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.546 115.5052 119.6775 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4736 100.0 64.149 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0147 112.7382 121.8681 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.923 112.8493 121.8216 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.3232 111.1975 98.0746 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.8809 112.3166 108.8034 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.4998 107.7142 116.3101 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4649 100.0 64.1331 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.8935 112.3147 108.8293 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.3222 111.1972 98.0741 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9194 112.847 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0181 112.7426 121.8661 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.4982 107.7143 116.3108 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8201 124.81 124.8101 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5451 115.5043 119.6766 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6314 119.6775 115.5052 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7301 64.149 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.2582 108.8034 112.3166 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.9643 98.0746 111.1975 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.7964 121.8216 112.8493 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.871 121.8681 112.7382 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.1135 116.3101 107.7142 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.214 95.8603 114.6187 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.1012 -83.0542 -64.3338 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.251 179.1063 -127.2155 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.4337 0.1918 53.832 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.457 -1.104 -4.8972 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.2278 179.9816 176.1503 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0006 0.0018 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.7897 -116.9966 -119.9074 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.1317 121.5899 119.2979 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1325 -121.5865 -119.3029 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.0772 121.4152 120.7897 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0013 0.0016 -0.005 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.7845 116.9896 119.9038 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.0057 -0.0087 -0.0036 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.0843 -121.4223 -120.7982 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.5949 -114.6489 -95.8443 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.3978 127.1869 -179.1007 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 3.0014 4.8703 1.097 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.7209 64.3061 83.0675 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.2864 -53.858 -0.1888 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.6828 -176.1747 -179.9911 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0003 0.0 0.0018 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0917 119.9038 116.9896 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.2334 -119.3029 -121.5865 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.2332 119.2979 121.5899 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.6754 -120.7982 -121.4223 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.0005 -0.005 0.0016 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0974 -119.9074 -116.9966 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.006 -0.0036 -0.0087 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.6689 120.7897 121.4152 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.5882 114.6187 95.8603 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.7272 -64.3338 -83.0542 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -3.0176 -4.8972 -1.104 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.6669 176.1503 179.9816 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.4103 -127.2155 179.1063 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.2742 53.832 0.1918 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2198 -95.8443 -114.6489 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 3.4409 1.097 4.8703 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.2393 -179.1007 127.1869 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.0951 83.0675 64.3061 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.2442 -179.9911 -176.1747 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.4458 -0.1888 -53.858 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 -0.999099 -1.863798 1.944309 2 6 0 -0.224498 -0.713966 1.687357 3 6 0 -0.656729 0.397902 0.926639 4 6 0 0.809810 -0.532169 -0.688310 5 6 0 1.012688 -1.498566 0.324928 6 6 0 0.489029 -2.807604 0.305491 7 1 0 -0.767971 -2.513109 2.775105 8 1 0 0.773548 -0.683700 2.090803 9 1 0 1.601888 -1.208949 1.178595 10 1 0 -0.068994 -3.149544 -0.553260 11 1 0 0.928196 -3.588831 0.907203 12 1 0 -2.019559 -1.912290 1.594919 13 1 0 -0.321340 1.391230 1.183649 14 1 0 -1.666110 0.407827 0.543471 15 1 0 0.254740 -0.810421 -1.571620 16 1 0 1.586971 0.181001 -0.917782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410015 0.000000 3 C 2.503629 1.414838 0.000000 4 C 3.460646 2.597429 2.371462 0.000000 5 C 2.608270 2.000609 2.597230 1.414827 0.000000 6 C 2.406454 2.608064 3.460327 2.503627 1.410028 7 H 1.079466 2.171514 3.450100 4.290543 3.194277 8 H 2.134565 1.076932 2.137951 2.783477 1.959466 9 H 2.789315 1.959473 2.783309 2.137932 1.076932 10 H 2.959069 3.313093 3.888433 2.764270 2.160319 11 H 2.786718 3.194087 4.290269 3.450052 2.171495 12 H 1.079705 2.160270 2.764216 3.888855 3.313391 13 H 3.410743 2.166783 1.079463 2.912593 3.296658 14 H 2.750915 2.155259 1.079706 2.920798 3.295156 15 H 3.878591 3.295436 2.920978 1.079705 2.155209 16 H 4.365836 3.296837 2.912581 1.079466 2.166813 6 7 8 9 10 6 C 0.000000 7 H 2.786713 0.000000 8 H 2.789133 2.488230 0.000000 9 H 2.134588 3.141004 1.339461 0.000000 10 H 1.079706 3.460005 3.712322 3.091453 0.000000 11 H 1.079463 2.742849 3.140798 2.488243 1.822173 12 H 2.959261 1.822168 3.091404 3.712532 3.154389 13 H 4.365555 4.239820 2.515362 3.234156 4.868179 14 H 3.878178 3.784008 3.088301 3.700968 4.050739 15 H 2.750850 4.779027 3.701157 3.088255 2.571645 16 H 3.410811 5.142120 3.234339 2.515349 3.737328 11 12 13 14 15 11 H 0.000000 12 H 3.460203 0.000000 13 H 5.141865 3.737156 0.000000 14 H 4.778703 2.571656 1.784745 0.000000 15 H 3.783870 4.051359 3.573603 3.106026 0.000000 16 H 4.239833 4.868530 3.085826 3.573408 1.784729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205440 1.245374 -0.199703 2 6 0 1.000303 -0.000588 0.427705 3 6 0 1.183500 -1.258153 -0.194176 4 6 0 -1.187958 -1.254163 -0.194147 5 6 0 -1.000304 0.002745 0.427706 6 6 0 -1.201010 1.249423 -0.199740 7 1 0 1.375127 2.137871 0.383307 8 1 0 0.669735 0.004740 1.452634 9 1 0 -0.669725 0.006904 1.452637 10 1 0 -1.574783 1.286609 -1.212003 11 1 0 -1.367718 2.142470 0.383284 12 1 0 1.579602 1.281196 -1.211870 13 1 0 1.539284 -2.098770 0.382038 14 1 0 1.550605 -1.290295 -1.209049 15 1 0 -1.555417 -1.284961 -1.208932 16 1 0 -1.546538 -2.093590 0.382074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3206134 3.9215077 2.3856508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6574402150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 canonical form, NReq=4724320. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.440129543 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -11.17357 -11.17310 -11.17242 -11.16905 Alpha occ. eigenvalues -- -11.16819 -1.11054 -1.01774 -0.92899 -0.88007 Alpha occ. eigenvalues -- -0.81990 -0.71531 -0.66650 -0.61307 -0.60521 Alpha occ. eigenvalues -- -0.56924 -0.54029 -0.53873 -0.51152 -0.49116 Alpha occ. eigenvalues -- -0.45371 -0.27213 -0.24852 Alpha virt. eigenvalues -- 0.10735 0.11264 0.24317 0.29486 0.31176 Alpha virt. eigenvalues -- 0.31977 0.34900 0.35040 0.36257 0.36611 Alpha virt. eigenvalues -- 0.37158 0.39930 0.48478 0.50200 0.54435 Alpha virt. eigenvalues -- 0.58008 0.62540 0.82513 0.85925 0.95221 Alpha virt. eigenvalues -- 0.96846 0.98169 1.02390 1.03008 1.04019 Alpha virt. eigenvalues -- 1.04674 1.07245 1.11022 1.16496 1.23111 Alpha virt. eigenvalues -- 1.23360 1.26074 1.26847 1.31678 1.32259 Alpha virt. eigenvalues -- 1.35999 1.36219 1.36975 1.37552 1.38237 Alpha virt. eigenvalues -- 1.45049 1.45668 1.60616 1.62654 1.73082 Alpha virt. eigenvalues -- 1.77817 1.83158 2.06959 2.13530 2.38691 Alpha virt. eigenvalues -- 3.02383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280847 0.497711 -0.074902 -0.004453 -0.064126 -0.008938 2 C 0.497711 5.854687 0.439621 -0.060077 -0.503344 -0.064142 3 C -0.074902 0.439621 5.259222 0.071799 -0.060105 -0.004460 4 C -0.004453 -0.060077 0.071799 5.259132 0.439627 -0.074905 5 C -0.064126 -0.503344 -0.060105 0.439627 5.854700 0.497713 6 C -0.008938 -0.064142 -0.004460 -0.074905 0.497713 5.280903 7 H 0.391553 -0.049174 0.002065 -0.000028 0.000878 -0.001285 8 H -0.044344 0.420198 -0.044154 0.001358 -0.039440 0.001744 9 H 0.001746 -0.039440 0.001357 -0.044154 0.420196 -0.044344 10 H -0.000457 0.001141 0.000110 0.000305 -0.051941 0.396113 11 H -0.001287 0.000877 -0.000028 0.002065 -0.049177 0.391557 12 H 0.396114 -0.051946 0.000305 0.000110 0.001141 -0.000456 13 H 0.002039 -0.048440 0.390938 -0.002175 0.000393 -0.000015 14 H 0.000059 -0.053778 0.394328 -0.001671 0.001311 0.000178 15 H 0.000177 0.001311 -0.001668 0.394327 -0.053783 0.000059 16 H -0.000015 0.000394 -0.002176 0.390936 -0.048433 0.002039 7 8 9 10 11 12 1 C 0.391553 -0.044344 0.001746 -0.000457 -0.001287 0.396114 2 C -0.049174 0.420198 -0.039440 0.001141 0.000877 -0.051946 3 C 0.002065 -0.044154 0.001357 0.000110 -0.000028 0.000305 4 C -0.000028 0.001358 -0.044154 0.000305 0.002065 0.000110 5 C 0.000878 -0.039440 0.420196 -0.051941 -0.049177 0.001141 6 C -0.001285 0.001744 -0.044344 0.396113 0.391557 -0.000456 7 H 0.464624 -0.000881 0.000126 0.000004 -0.000126 -0.023696 8 H -0.000881 0.481831 -0.020595 -0.000069 0.000127 0.001971 9 H 0.000126 -0.020595 0.481834 0.001970 -0.000881 -0.000069 10 H 0.000004 -0.000069 0.001970 0.465566 -0.023695 -0.000149 11 H -0.000126 0.000127 -0.000881 -0.023695 0.464627 0.000004 12 H -0.023696 0.001971 -0.000069 -0.000149 0.000004 0.465570 13 H -0.000052 -0.001776 0.000102 0.000001 0.000000 -0.000002 14 H 0.000024 0.002177 -0.000072 -0.000016 0.000001 0.001578 15 H 0.000001 -0.000072 0.002177 0.001578 0.000024 -0.000016 16 H 0.000000 0.000101 -0.001776 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002039 0.000059 0.000177 -0.000015 2 C -0.048440 -0.053778 0.001311 0.000394 3 C 0.390938 0.394328 -0.001668 -0.002176 4 C -0.002175 -0.001671 0.394327 0.390936 5 C 0.000393 0.001311 -0.053783 -0.048433 6 C -0.000015 0.000178 0.000059 0.002039 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001776 0.002177 -0.000072 0.000101 9 H 0.000102 -0.000072 0.002177 -0.001776 10 H 0.000001 -0.000016 0.001578 -0.000002 11 H 0.000000 0.000001 0.000024 -0.000052 12 H -0.000002 0.001578 -0.000016 0.000001 13 H 0.473280 -0.028538 0.000009 -0.000111 14 H -0.028538 0.476673 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476679 -0.028541 16 H -0.000111 0.000009 -0.028541 0.473276 Mulliken charges: 1 1 C -0.371724 2 C -0.345599 3 C -0.372250 4 C -0.372195 5 C -0.345608 6 C -0.371761 7 H 0.215965 8 H 0.241825 9 H 0.241822 10 H 0.209539 11 H 0.215965 12 H 0.209539 13 H 0.214348 14 H 0.207893 15 H 0.207893 16 H 0.214349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053780 2 C -0.103774 3 C 0.049990 4 C 0.050047 5 C -0.103786 6 C 0.053743 Electronic spatial extent (au): = 591.8202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.1644 Z= 0.3098 Tot= 0.3507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0922 YY= -36.9512 ZZ= -36.6453 XY= 0.0115 XZ= -0.0002 YZ= -0.0978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1959 YY= 1.9450 ZZ= 2.2509 XY= 0.0115 XZ= -0.0002 YZ= -0.0978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0113 YYY= 2.4453 ZZZ= -0.1756 XYY= 0.0116 XXY= -2.2173 XXZ= -5.9682 XZZ= 0.0003 YZZ= 0.2193 YYZ= 2.8304 XYZ= 0.0147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.3984 YYYY= -330.2866 ZZZZ= -90.9951 XXXY= 0.1618 XXXZ= -0.0069 YYYX= -0.0400 YYYZ= 0.5900 ZZZX= -0.0003 ZZZY= -0.2382 XXYY= -104.4385 XXZZ= -74.7985 YYZZ= -71.6516 XXYZ= -1.2859 YYXZ= 0.0052 ZZXY= 0.0006 N-N= 2.286574402150D+02 E-N=-9.952637105890D+02 KE= 2.310941136306D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014094878 0.057591411 0.003865655 2 6 -0.126394820 0.037934909 0.103441765 3 6 0.001849473 -0.025928955 0.016563920 4 6 0.001804090 -0.025909099 0.016623760 5 6 0.075803382 -0.090306286 -0.119223529 6 6 0.034514004 0.044636002 -0.018618608 7 1 0.008435265 -0.002028648 -0.010797157 8 1 -0.039118804 0.019734214 0.031446694 9 1 0.026860623 -0.022112563 -0.041210325 10 1 -0.002354287 0.005163570 0.005222165 11 1 -0.008097920 0.008453099 0.007411447 12 1 0.006350114 -0.000369685 -0.004373305 13 1 0.014883219 -0.006652486 -0.009655271 14 1 0.004601228 -0.007149135 -0.003527071 15 1 -0.005370741 -0.000822450 0.007439785 16 1 -0.007859704 0.007766100 0.015390074 ------------------------------------------------------------------- Cartesian Forces: Max 0.126394820 RMS 0.038837239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105045423 RMS 0.031782289 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 0.01924 0.01925 0.03304 Eigenvalues --- 0.03358 0.03874 0.04300 0.05173 0.05191 Eigenvalues --- 0.05215 0.05319 0.05658 0.06086 0.07336 Eigenvalues --- 0.07617 0.07683 0.07999 0.08240 0.08802 Eigenvalues --- 0.08814 0.10244 0.10368 0.12374 0.15991 Eigenvalues --- 0.15999 0.17497 0.21965 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36368 0.36368 0.38788 0.41458 Eigenvalues --- 0.42609 0.437531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22667 0.22558 0.22331 0.22331 0.22104 D26 D30 D27 D23 D28 1 0.22000 0.21999 0.21332 0.19995 0.19994 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06666 -0.06666 0.01840 0.05658 2 R2 -0.57840 0.57840 0.00000 0.01811 3 R3 0.00421 -0.00421 -0.02516 0.01924 4 R4 0.00350 -0.00350 0.00075 0.01925 5 R5 -0.06666 0.06666 0.00000 0.03304 6 R6 0.00000 0.00000 0.06475 0.03358 7 R7 0.57840 -0.57840 0.00001 0.03874 8 R8 -0.00421 0.00421 0.06591 0.04300 9 R9 -0.00350 0.00350 0.00975 0.05173 10 R10 -0.06666 0.06666 -0.00027 0.05191 11 R11 -0.00350 0.00350 -0.00001 0.05215 12 R12 -0.00421 0.00421 -0.00341 0.05319 13 R13 0.06666 -0.06666 0.00000 0.00753 14 R14 0.00000 0.00000 0.00403 0.06086 15 R15 0.00350 -0.00350 -0.00001 0.07336 16 R16 0.00421 -0.00421 -0.00813 0.07617 17 A1 0.11298 -0.11298 0.00334 0.07683 18 A2 -0.01868 0.01868 -0.00001 0.07999 19 A3 -0.02509 0.02509 -0.00121 0.08240 20 A4 0.03636 -0.03636 0.00310 0.08802 21 A5 0.00808 -0.00808 -0.00009 0.08814 22 A6 -0.02090 0.02090 -0.00003 0.10244 23 A7 0.00007 -0.00007 -0.07504 0.10368 24 A8 -0.01330 0.01330 0.00000 0.12374 25 A9 0.01323 -0.01323 0.00049 0.15991 26 A10 -0.11274 0.11274 0.00000 0.15999 27 A11 0.03856 -0.03856 0.00001 0.17497 28 A12 0.02994 -0.02994 0.05021 0.21965 29 A13 -0.03850 0.03850 0.00077 0.36028 30 A14 -0.00923 0.00923 -0.00272 0.36030 31 A15 0.02873 -0.02873 -0.00002 0.36030 32 A16 -0.11279 0.11279 -0.00272 0.36030 33 A17 -0.00914 0.00914 0.00068 0.36057 34 A18 -0.03850 0.03850 -0.00321 0.36059 35 A19 0.02994 -0.02994 -0.00005 0.36059 36 A20 0.03854 -0.03854 -0.00321 0.36059 37 A21 0.02873 -0.02873 -0.01196 0.36368 38 A22 0.00007 -0.00007 -0.01196 0.36368 39 A23 0.01323 -0.01323 0.00000 0.38788 40 A24 -0.01330 0.01330 -0.00002 0.41458 41 A25 0.11293 -0.11293 -0.00946 0.42609 42 A26 0.00817 -0.00817 -0.06475 0.43753 43 A27 0.03636 -0.03636 0.000001000.00000 44 A28 -0.02508 0.02508 0.000001000.00000 45 A29 -0.01870 0.01870 0.000001000.00000 46 A30 -0.02090 0.02090 0.000001000.00000 47 D1 0.05667 -0.05667 0.000001000.00000 48 D2 0.05624 -0.05624 0.000001000.00000 49 D3 0.16707 -0.16707 0.000001000.00000 50 D4 0.16664 -0.16664 0.000001000.00000 51 D5 -0.01437 0.01437 0.000001000.00000 52 D6 -0.01480 0.01480 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 -0.01210 0.01210 0.000001000.00000 55 D9 -0.01071 0.01071 0.000001000.00000 56 D10 0.01068 -0.01068 0.000001000.00000 57 D11 -0.00141 0.00141 0.000001000.00000 58 D12 -0.00002 0.00002 0.000001000.00000 59 D13 0.01211 -0.01211 0.000001000.00000 60 D14 0.00001 -0.00001 0.000001000.00000 61 D15 0.00141 -0.00141 0.000001000.00000 62 D16 0.05705 -0.05705 0.000001000.00000 63 D17 0.16331 -0.16331 0.000001000.00000 64 D18 -0.01283 0.01283 0.000001000.00000 65 D19 0.05732 -0.05732 0.000001000.00000 66 D20 0.16358 -0.16358 0.000001000.00000 67 D21 -0.01256 0.01256 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 -0.00682 0.00682 0.000001000.00000 70 D24 -0.00218 0.00218 0.000001000.00000 71 D25 0.00221 -0.00221 0.000001000.00000 72 D26 -0.00462 0.00462 0.000001000.00000 73 D27 0.00002 -0.00002 0.000001000.00000 74 D28 0.00681 -0.00681 0.000001000.00000 75 D29 -0.00002 0.00002 0.000001000.00000 76 D30 0.00462 -0.00462 0.000001000.00000 77 D31 -0.05690 0.05690 0.000001000.00000 78 D32 -0.05718 0.05718 0.000001000.00000 79 D33 0.01289 -0.01289 0.000001000.00000 80 D34 0.01261 -0.01261 0.000001000.00000 81 D35 -0.16320 0.16320 0.000001000.00000 82 D36 -0.16349 0.16349 0.000001000.00000 83 D37 -0.05682 0.05682 0.000001000.00000 84 D38 0.01430 -0.01430 0.000001000.00000 85 D39 -0.16718 0.16718 0.000001000.00000 86 D40 -0.05637 0.05637 0.000001000.00000 87 D41 0.01475 -0.01475 0.000001000.00000 88 D42 -0.16673 0.16673 0.000001000.00000 RFO step: Lambda0=6.203766139D-02 Lambda=-1.07649346D-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)= 0.03352646 RMS(Int)= 0.00288568 Iteration 2 RMS(Cart)= 0.00407509 RMS(Int)= 0.00026947 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66454 -0.07806 0.00000 0.01561 0.01561 2.68016 R2 4.54754 0.10505 0.00000 -0.16480 -0.16486 4.38268 R3 2.03990 -0.00528 0.00000 0.00087 0.00087 2.04077 R4 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04105 R5 2.67366 -0.05022 0.00000 -0.02751 -0.02752 2.64614 R6 2.03511 -0.02392 0.00000 -0.00256 -0.00256 2.03254 R7 4.48141 0.08140 0.00000 0.22732 0.22738 4.70880 R8 2.03989 -0.00380 0.00000 -0.00185 -0.00185 2.03804 R9 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R10 2.67364 -0.05024 0.00000 -0.02751 -0.02752 2.64612 R11 2.04035 -0.00311 0.00000 -0.00153 -0.00153 2.03881 R12 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03804 R13 2.66457 -0.07804 0.00000 0.01561 0.01562 2.68018 R14 2.03511 -0.02392 0.00000 -0.00256 -0.00256 2.03254 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 1.42630 0.03634 0.00000 0.04861 0.04852 1.47482 A2 2.10964 -0.00265 0.00000 -0.00717 -0.00830 2.10135 A3 2.09078 -0.00642 0.00000 -0.00996 -0.01034 2.08044 A4 1.72725 0.01320 0.00000 0.01541 0.01574 1.74299 A5 1.92460 -0.04796 0.00000 -0.00798 -0.00789 1.91672 A6 2.00910 0.00782 0.00000 -0.00600 -0.00637 2.00273 A7 2.17853 0.04625 0.00000 0.00587 0.00588 2.18441 A8 2.05304 -0.02356 0.00000 -0.00759 -0.00761 2.04543 A9 2.05156 -0.02294 0.00000 0.00164 0.00162 2.05319 A10 1.43944 0.04236 0.00000 -0.02782 -0.02784 1.41159 A11 2.09465 -0.00828 0.00000 0.01175 0.01120 2.10585 A12 2.07560 -0.00935 0.00000 0.00830 0.00770 2.08330 A13 1.90805 0.00814 0.00000 -0.01195 -0.01181 1.89624 A14 1.91778 -0.04764 0.00000 -0.01383 -0.01369 1.90409 A15 1.94604 0.01424 0.00000 0.01220 0.01176 1.95780 A16 1.43928 0.04237 0.00000 -0.02784 -0.02786 1.41142 A17 1.91800 -0.04764 0.00000 -0.01380 -0.01366 1.90434 A18 1.90803 0.00813 0.00000 -0.01195 -0.01181 1.89622 A19 2.07553 -0.00936 0.00000 0.00830 0.00771 2.08324 A20 2.09471 -0.00828 0.00000 0.01175 0.01119 2.10591 A21 1.94601 0.01424 0.00000 0.01220 0.01176 1.95777 A22 2.17852 0.04625 0.00000 0.00587 0.00588 2.18440 A23 2.05155 -0.02295 0.00000 0.00164 0.00162 2.05317 A24 2.05305 -0.02356 0.00000 -0.00759 -0.00760 2.04545 A25 1.42646 0.03634 0.00000 0.04859 0.04850 1.47496 A26 1.92437 -0.04797 0.00000 -0.00795 -0.00786 1.91651 A27 1.72725 0.01320 0.00000 0.01541 0.01574 1.74299 A28 2.09084 -0.00641 0.00000 -0.00995 -0.01033 2.08051 A29 2.10960 -0.00265 0.00000 -0.00718 -0.00830 2.10129 A30 2.00911 0.00781 0.00000 -0.00600 -0.00637 2.00274 D1 1.83633 -0.06548 0.00000 0.00021 0.00017 1.83650 D2 -1.29331 -0.03884 0.00000 0.00822 0.00818 -1.28513 D3 -2.77945 -0.02851 0.00000 0.04736 0.04715 -2.73231 D4 0.37409 -0.00187 0.00000 0.05537 0.05515 0.42924 D5 -0.06034 -0.03009 0.00000 -0.01718 -0.01707 -0.07740 D6 3.09321 -0.00346 0.00000 -0.00917 -0.00906 3.08415 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.07327 -0.00379 0.00000 -0.00568 -0.00545 -2.07873 D9 2.09669 -0.00014 0.00000 -0.00371 -0.00321 2.09348 D10 -2.09671 0.00014 0.00000 0.00370 0.00320 -2.09351 D11 2.11320 -0.00364 0.00000 -0.00197 -0.00225 2.11095 D12 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D13 2.07318 0.00379 0.00000 0.00568 0.00546 2.07864 D14 -0.00010 0.00001 0.00000 0.00001 0.00001 -0.00009 D15 -2.11332 0.00365 0.00000 0.00197 0.00225 -2.11107 D16 -1.84298 0.06271 0.00000 0.03831 0.03825 -1.80473 D17 2.55512 0.02979 0.00000 0.06725 0.06742 2.62255 D18 0.05238 0.03061 0.00000 0.00790 0.00776 0.06014 D19 1.28667 0.03608 0.00000 0.03025 0.03015 1.31682 D20 -0.59841 0.00317 0.00000 0.05919 0.05933 -0.53908 D21 -3.10115 0.00399 0.00000 -0.00016 -0.00034 -3.10149 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.06109 0.00237 0.00000 -0.00122 -0.00114 2.05995 D24 -2.08102 -0.00547 0.00000 -0.00280 -0.00284 -2.08386 D25 2.08101 0.00547 0.00000 0.00281 0.00285 2.08387 D26 -2.14109 0.00784 0.00000 0.00159 0.00172 -2.13937 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.06119 -0.00236 0.00000 0.00121 0.00113 -2.06005 D29 -0.00010 0.00001 0.00000 0.00000 0.00000 -0.00011 D30 2.14098 -0.00783 0.00000 -0.00159 -0.00171 2.13926 D31 1.84286 -0.06270 0.00000 -0.03826 -0.03819 1.80467 D32 -1.28678 -0.03608 0.00000 -0.03020 -0.03010 -1.31688 D33 -0.05267 -0.03060 0.00000 -0.00787 -0.00773 -0.06040 D34 3.10087 -0.00398 0.00000 0.00018 0.00036 3.10123 D35 -2.55534 -0.02979 0.00000 -0.06721 -0.06738 -2.62273 D36 0.59820 -0.00316 0.00000 -0.05915 -0.05929 0.53891 D37 -1.83643 0.06549 0.00000 -0.00026 -0.00022 -1.83665 D38 0.06005 0.03011 0.00000 0.01716 0.01705 0.07710 D39 2.77925 0.02852 0.00000 -0.04739 -0.04718 2.73207 D40 1.29320 0.03885 0.00000 -0.00826 -0.00822 1.28498 D41 -3.09349 0.00347 0.00000 0.00916 0.00905 -3.08445 D42 -0.37430 0.00188 0.00000 -0.05540 -0.05518 -0.42948 Item Value Threshold Converged? Maximum Force 0.105045 0.000450 NO RMS Force 0.031782 0.000300 NO Maximum Displacement 0.091402 0.001800 NO RMS Displacement 0.036396 0.001200 NO Predicted change in Energy=-1.202758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977626 -1.885167 1.912058 2 6 0 -0.237714 -0.694193 1.698467 3 6 0 -0.688912 0.416574 0.975007 4 6 0 0.852023 -0.560702 -0.721889 5 6 0 1.028502 -1.497218 0.304043 6 6 0 0.456545 -2.794753 0.332643 7 1 0 -0.754478 -2.523547 2.754033 8 1 0 0.754487 -0.651183 2.111445 9 1 0 1.630507 -1.206690 1.146686 10 1 0 -0.109517 -3.140067 -0.519943 11 1 0 0.908566 -3.578253 0.922594 12 1 0 -1.996416 -1.943208 1.558129 13 1 0 -0.346226 1.409162 1.220895 14 1 0 -1.693026 0.418584 0.580336 15 1 0 0.284674 -0.835748 -1.597376 16 1 0 1.621182 0.161423 -0.945632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418278 0.000000 3 C 2.501886 1.400277 0.000000 4 C 3.469798 2.657719 2.491788 0.000000 5 C 2.600147 2.047576 2.657499 1.400266 0.000000 6 C 2.319212 2.599966 3.469484 2.501883 1.418291 7 H 1.079928 2.174350 3.437083 4.302980 3.199190 8 H 2.136044 1.075575 2.124852 2.836457 2.014339 9 H 2.801514 2.014290 2.836224 2.124832 1.075576 10 H 2.871065 3.304554 3.901315 2.760156 2.161711 11 H 2.720899 3.199021 4.302710 3.437024 2.174326 12 H 1.080078 2.161659 2.760102 3.901719 3.304810 13 H 3.424759 2.159618 1.078483 3.015058 3.343282 14 H 2.755458 2.146258 1.078895 3.021931 3.339663 15 H 3.874379 3.339986 3.022140 1.078894 2.146210 16 H 4.371353 3.343476 3.015044 1.078486 2.159641 6 7 8 9 10 6 C 0.000000 7 H 2.720893 0.000000 8 H 2.801392 2.489104 0.000000 9 H 2.136070 3.163199 1.416602 0.000000 10 H 1.080079 3.393374 3.723607 3.089220 0.000000 11 H 1.079925 2.689291 3.163043 2.489121 1.819179 12 H 2.871231 1.819173 3.089167 3.723750 3.051433 13 H 4.371078 4.240681 2.499934 3.279582 4.876682 14 H 3.873957 3.776501 3.078801 3.742745 4.047482 15 H 2.755397 4.781554 3.743013 3.078757 2.574128 16 H 3.424813 5.151732 3.279819 2.499924 3.751849 11 12 13 14 15 11 H 0.000000 12 H 3.393552 0.000000 13 H 5.151484 3.751698 0.000000 14 H 4.781226 2.574137 1.790372 0.000000 15 H 3.776350 4.048092 3.657910 3.197980 0.000000 16 H 4.240668 4.877018 3.181412 3.657689 1.790356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161157 1.251878 -0.194126 2 6 0 1.023781 -0.015678 0.427116 3 6 0 1.244340 -1.248620 -0.198972 4 6 0 -1.247446 -1.245743 -0.198934 5 6 0 -1.023794 -0.013354 0.427118 6 6 0 -1.158054 1.254538 -0.194148 7 1 0 1.347199 2.134313 0.399962 8 1 0 0.708306 -0.027557 1.455316 9 1 0 -0.708295 -0.026018 1.455303 10 1 0 -1.523990 1.308054 -1.208937 11 1 0 -1.342091 2.137377 0.399960 12 1 0 1.527440 1.304455 -1.208838 13 1 0 1.588188 -2.099392 0.367669 14 1 0 1.597270 -1.268717 -1.218310 15 1 0 -1.600708 -1.264914 -1.218174 16 1 0 -1.593222 -2.095726 0.367723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3268851 3.8485895 2.3610181 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9504257003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004198 0.000002 -0.000266 Ang= -0.48 deg. 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 canonical form, NReq=4724320. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.462061132 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019640988 0.018268526 -0.018281492 2 6 -0.107051110 0.069863664 0.074967837 3 6 -0.009710998 -0.033019894 0.050023493 4 6 0.023825722 -0.054295788 0.013095727 5 6 0.071852803 -0.043607597 -0.122048377 6 6 -0.001912901 0.031930214 0.005454357 7 1 0.006376935 0.001504552 -0.007734533 8 1 -0.031500534 0.015908660 0.026383083 9 1 0.022529104 -0.018362198 -0.033117863 10 1 -0.000859521 0.004811108 0.004818714 11 1 -0.004288350 0.008263183 0.004010747 12 1 0.006192121 0.000326658 -0.002956234 13 1 0.016738478 -0.006143215 -0.013128710 14 1 0.004188962 -0.006367918 -0.004516134 15 1 -0.005920101 0.000045684 0.006602584 16 1 -0.010101598 0.010874361 0.016426801 ------------------------------------------------------------------- Cartesian Forces: Max 0.122048377 RMS 0.034976910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089602312 RMS 0.027186968 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 --- -0.15690 0.00741 0.01818 0.01925 0.01996 Eigenvalues --- 0.03308 0.03659 0.03957 0.05038 0.05043 Eigenvalues --- 0.05211 0.05466 0.05561 0.05947 0.07364 Eigenvalues --- 0.07678 0.07767 0.07939 0.08145 0.08520 Eigenvalues --- 0.08682 0.10272 0.10898 0.12306 0.15977 Eigenvalues --- 0.15997 0.17546 0.21753 0.35956 0.36030 Eigenvalues --- 0.36030 0.36030 0.36037 0.36057 0.36059 Eigenvalues --- 0.36059 0.36076 0.36368 0.37011 0.38894 Eigenvalues --- 0.41445 0.436481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D42 1 0.57161 -0.56956 0.17245 -0.17234 0.17229 D4 D17 D35 D20 D36 1 -0.17220 -0.17166 0.17155 -0.17153 0.17144 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06599 -0.06599 -0.02681 -0.15690 2 R2 -0.57161 0.57161 0.00000 0.00741 3 R3 0.00415 -0.00415 0.00000 0.01818 4 R4 0.00345 -0.00345 0.00000 0.01925 5 R5 -0.06569 0.06569 0.00907 0.01996 6 R6 0.00008 -0.00008 0.00000 0.03308 7 R7 0.56956 -0.56956 -0.02192 0.03659 8 R8 -0.00412 0.00412 0.00000 0.03957 9 R9 -0.00342 0.00342 0.02207 0.05038 10 R10 -0.06569 0.06569 0.00178 0.05043 11 R11 -0.00342 0.00342 0.05625 0.05211 12 R12 -0.00412 0.00412 0.00017 0.05466 13 R13 0.06599 -0.06599 0.02788 0.05561 14 R14 0.00009 -0.00009 -0.00218 0.05947 15 R15 0.00345 -0.00345 0.00001 0.07364 16 R16 0.00415 -0.00415 0.00139 0.07678 17 A1 0.11096 -0.11096 -0.00521 0.07767 18 A2 -0.02453 0.02453 -0.00001 0.07939 19 A3 -0.02794 0.02794 -0.00460 0.08145 20 A4 0.04455 -0.04455 -0.00317 0.08520 21 A5 0.00868 -0.00868 -0.00001 0.08682 22 A6 -0.02497 0.02497 0.00000 0.10272 23 A7 -0.00040 0.00040 -0.07446 0.10898 24 A8 -0.01286 0.01286 -0.00001 0.12306 25 A9 0.01326 -0.01326 0.00113 0.15977 26 A10 -0.11150 0.11150 0.00000 0.15997 27 A11 0.03475 -0.03475 0.00001 0.17546 28 A12 0.02686 -0.02686 0.04049 0.21753 29 A13 -0.04511 0.04511 0.00172 0.35956 30 A14 -0.00763 0.00763 -0.00116 0.36030 31 A15 0.02891 -0.02891 -0.00001 0.36030 32 A16 -0.11155 0.11155 -0.00291 0.36030 33 A17 -0.00754 0.00754 -0.00102 0.36037 34 A18 -0.04511 0.04511 -0.00149 0.36057 35 A19 0.02687 -0.02687 -0.00006 0.36059 36 A20 0.03473 -0.03473 -0.00012 0.36059 37 A21 0.02891 -0.02891 -0.00595 0.36076 38 A22 -0.00041 0.00041 -0.00001 0.36368 39 A23 0.01326 -0.01326 -0.02025 0.37011 40 A24 -0.01286 0.01286 -0.00001 0.38894 41 A25 0.11091 -0.11091 -0.00002 0.41445 42 A26 0.00876 -0.00876 -0.05809 0.43648 43 A27 0.04455 -0.04455 0.000001000.00000 44 A28 -0.02794 0.02794 0.000001000.00000 45 A29 -0.02455 0.02455 0.000001000.00000 46 A30 -0.02497 0.02497 0.000001000.00000 47 D1 0.05616 -0.05616 0.000001000.00000 48 D2 0.05602 -0.05602 0.000001000.00000 49 D3 0.17234 -0.17234 0.000001000.00000 50 D4 0.17220 -0.17220 0.000001000.00000 51 D5 -0.01313 0.01313 0.000001000.00000 52 D6 -0.01327 0.01327 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 -0.01078 0.01078 0.000001000.00000 55 D9 -0.00929 0.00929 0.000001000.00000 56 D10 0.00926 -0.00926 0.000001000.00000 57 D11 -0.00151 0.00151 0.000001000.00000 58 D12 -0.00002 0.00002 0.000001000.00000 59 D13 0.01079 -0.01079 0.000001000.00000 60 D14 0.00001 -0.00001 0.000001000.00000 61 D15 0.00151 -0.00151 0.000001000.00000 62 D16 0.05581 -0.05581 0.000001000.00000 63 D17 0.17166 -0.17166 0.000001000.00000 64 D18 -0.01300 0.01300 0.000001000.00000 65 D19 0.05569 -0.05569 0.000001000.00000 66 D20 0.17153 -0.17153 0.000001000.00000 67 D21 -0.01313 0.01313 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 -0.00581 0.00581 0.000001000.00000 70 D24 -0.00330 0.00330 0.000001000.00000 71 D25 0.00332 -0.00332 0.000001000.00000 72 D26 -0.00250 0.00250 0.000001000.00000 73 D27 0.00002 -0.00002 0.000001000.00000 74 D28 0.00580 -0.00580 0.000001000.00000 75 D29 -0.00002 0.00002 0.000001000.00000 76 D30 0.00250 -0.00250 0.000001000.00000 77 D31 -0.05567 0.05567 0.000001000.00000 78 D32 -0.05556 0.05556 0.000001000.00000 79 D33 0.01306 -0.01306 0.000001000.00000 80 D34 0.01317 -0.01317 0.000001000.00000 81 D35 -0.17155 0.17155 0.000001000.00000 82 D36 -0.17144 0.17144 0.000001000.00000 83 D37 -0.05631 0.05631 0.000001000.00000 84 D38 0.01307 -0.01307 0.000001000.00000 85 D39 -0.17245 0.17245 0.000001000.00000 86 D40 -0.05615 0.05615 0.000001000.00000 87 D41 0.01323 -0.01323 0.000001000.00000 88 D42 -0.17229 0.17229 0.000001000.00000 RFO step: Lambda0=4.455448079D-03 Lambda=-8.08179807D-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)= 0.06939928 RMS(Int)= 0.00300711 Iteration 2 RMS(Cart)= 0.00401601 RMS(Int)= 0.00043783 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68016 -0.04420 0.00000 -0.03199 -0.03199 2.64817 R2 4.38268 0.06423 0.00000 0.21772 0.21773 4.60041 R3 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 R4 2.04105 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R5 2.64614 -0.07067 0.00000 -0.03158 -0.03158 2.61456 R6 2.03254 -0.01829 0.00000 -0.01169 -0.01169 2.02085 R7 4.70880 0.08960 0.00000 0.09720 0.09719 4.80599 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 2.61453 R11 2.03881 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R12 2.03804 -0.00333 0.00000 -0.00165 -0.00165 2.03639 R13 2.68018 -0.04419 0.00000 -0.03198 -0.03198 2.64820 R14 2.03254 -0.01830 0.00000 -0.01169 -0.01169 2.02085 R15 2.04105 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R16 2.04076 -0.00560 0.00000 -0.00409 -0.00409 2.03667 A1 1.47482 0.03634 0.00000 0.04227 0.04157 1.51638 A2 2.10135 -0.00434 0.00000 -0.00256 -0.00293 2.09841 A3 2.08044 -0.00643 0.00000 -0.00531 -0.00449 2.07596 A4 1.74299 0.00997 0.00000 0.00751 0.00780 1.75079 A5 1.91672 -0.04084 0.00000 -0.05619 -0.05610 1.86062 A6 2.00273 0.00755 0.00000 0.01025 0.00994 2.01267 A7 2.18441 0.03561 0.00000 0.02615 0.02601 2.21042 A8 2.04543 -0.01693 0.00000 -0.01046 -0.01081 2.03462 A9 2.05319 -0.01906 0.00000 -0.01644 -0.01678 2.03640 A10 1.41159 0.02958 0.00000 0.06548 0.06481 1.47640 A11 2.10585 -0.00471 0.00000 -0.00998 -0.01094 2.09491 A12 2.08330 -0.00610 0.00000 -0.01092 -0.00973 2.07357 A13 1.89624 0.00715 0.00000 0.01046 0.01089 1.90713 A14 1.90409 -0.04105 0.00000 -0.05516 -0.05510 1.84899 A15 1.95780 0.01196 0.00000 0.00846 0.00807 1.96586 A16 1.41142 0.02958 0.00000 0.06549 0.06482 1.47625 A17 1.90434 -0.04105 0.00000 -0.05517 -0.05511 1.84923 A18 1.89622 0.00715 0.00000 0.01045 0.01089 1.90711 A19 2.08324 -0.00611 0.00000 -0.01092 -0.00973 2.07352 A20 2.10591 -0.00471 0.00000 -0.00998 -0.01094 2.09497 A21 1.95777 0.01196 0.00000 0.00846 0.00807 1.96584 A22 2.18440 0.03561 0.00000 0.02616 0.02602 2.21042 A23 2.05317 -0.01907 0.00000 -0.01645 -0.01679 2.03638 A24 2.04545 -0.01693 0.00000 -0.01046 -0.01081 2.03464 A25 1.47496 0.03633 0.00000 0.04227 0.04156 1.51652 A26 1.91651 -0.04084 0.00000 -0.05619 -0.05610 1.86041 A27 1.74299 0.00998 0.00000 0.00751 0.00781 1.75080 A28 2.08051 -0.00643 0.00000 -0.00531 -0.00449 2.07602 A29 2.10129 -0.00434 0.00000 -0.00255 -0.00292 2.09837 A30 2.00274 0.00755 0.00000 0.01025 0.00994 2.01268 D1 1.83650 -0.05428 0.00000 -0.10666 -0.10687 1.72963 D2 -1.28513 -0.03027 0.00000 -0.06096 -0.06092 -1.34606 D3 -2.73231 -0.02164 0.00000 -0.07345 -0.07377 -2.80607 D4 0.42924 0.00238 0.00000 -0.02775 -0.02782 0.40142 D5 -0.07740 -0.02702 0.00000 -0.06517 -0.06525 -0.14265 D6 3.08415 -0.00300 0.00000 -0.01947 -0.01930 3.06485 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.07873 -0.00248 0.00000 -0.00442 -0.00369 -2.08241 D9 2.09348 0.00077 0.00000 0.00347 0.00388 2.09737 D10 -2.09351 -0.00077 0.00000 -0.00346 -0.00388 -2.09739 D11 2.11095 -0.00325 0.00000 -0.00788 -0.00756 2.10338 D12 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D13 2.07864 0.00248 0.00000 0.00443 0.00369 2.08233 D14 -0.00009 0.00001 0.00000 0.00001 0.00001 -0.00008 D15 -2.11107 0.00325 0.00000 0.00790 0.00758 -2.10349 D16 -1.80473 0.05676 0.00000 0.09480 0.09496 -1.70977 D17 2.62255 0.03160 0.00000 0.04534 0.04570 2.66824 D18 0.06014 0.02559 0.00000 0.06678 0.06675 0.12689 D19 1.31682 0.03267 0.00000 0.04898 0.04903 1.36586 D20 -0.53908 0.00751 0.00000 -0.00048 -0.00023 -0.53932 D21 -3.10149 0.00150 0.00000 0.02096 0.02082 -3.08067 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.05995 0.00252 0.00000 0.00841 0.00723 2.06718 D24 -2.08386 -0.00384 0.00000 -0.00896 -0.00987 -2.09373 D25 2.08387 0.00384 0.00000 0.00895 0.00986 2.09373 D26 -2.13937 0.00636 0.00000 0.01737 0.01710 -2.12228 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06005 -0.00251 0.00000 -0.00840 -0.00722 -2.06727 D29 -0.00011 0.00001 0.00000 0.00002 0.00002 -0.00009 D30 2.13926 -0.00636 0.00000 -0.01736 -0.01708 2.12218 D31 1.80467 -0.05674 0.00000 -0.09479 -0.09496 1.70971 D32 -1.31688 -0.03266 0.00000 -0.04898 -0.04903 -1.36592 D33 -0.06040 -0.02557 0.00000 -0.06677 -0.06673 -0.12713 D34 3.10123 -0.00149 0.00000 -0.02095 -0.02081 3.08043 D35 -2.62273 -0.03159 0.00000 -0.04533 -0.04569 -2.66842 D36 0.53891 -0.00750 0.00000 0.00048 0.00024 0.53914 D37 -1.83665 0.05429 0.00000 0.10670 0.10691 -1.72974 D38 0.07710 0.02703 0.00000 0.06521 0.06528 0.14238 D39 2.73207 0.02164 0.00000 0.07349 0.07380 2.80587 D40 1.28498 0.03028 0.00000 0.06100 0.06096 1.34595 D41 -3.08445 0.00301 0.00000 0.01951 0.01933 -3.06512 D42 -0.42948 -0.00237 0.00000 0.02779 0.02785 -0.40163 Item Value Threshold Converged? Maximum Force 0.089602 0.000450 NO RMS Force 0.027187 0.000300 NO Maximum Displacement 0.268288 0.001800 NO RMS Displacement 0.071338 0.001200 NO Predicted change in Energy=-9.034888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007369 -1.855560 1.952585 2 6 0 -0.311862 -0.651465 1.778780 3 6 0 -0.701695 0.422135 0.997968 4 6 0 0.871037 -0.575320 -0.733959 5 6 0 1.099443 -1.546517 0.224592 6 6 0 0.498067 -2.810342 0.294724 7 1 0 -0.791768 -2.489742 2.796920 8 1 0 0.643609 -0.578067 2.253417 9 1 0 1.759497 -1.285705 1.024527 10 1 0 -0.117816 -3.141466 -0.525983 11 1 0 0.952326 -3.595858 0.876260 12 1 0 -2.004151 -1.944982 1.551407 13 1 0 -0.371948 1.417526 1.246379 14 1 0 -1.682309 0.409586 0.549572 15 1 0 0.256873 -0.820332 -1.585776 16 1 0 1.640637 0.141122 -0.969917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401350 0.000000 3 C 2.488498 1.383565 0.000000 4 C 3.519224 2.778292 2.543221 0.000000 5 C 2.742284 2.282192 2.778092 1.383551 0.000000 6 C 2.434430 2.742109 3.518933 2.488498 1.401365 7 H 1.077763 2.155501 3.423941 4.347073 3.329147 8 H 2.109080 1.069389 2.094373 2.996022 2.293864 9 H 2.973479 2.293837 2.995812 2.094345 1.069388 10 H 2.930556 3.398483 3.919514 2.757932 2.142181 11 H 2.833287 3.328989 4.346822 3.423896 2.155484 12 H 1.078199 2.142131 2.757884 3.919895 3.398750 13 H 3.408163 2.137237 1.077611 3.072163 3.463321 14 H 2.748613 2.124830 1.078341 3.022757 3.416151 15 H 3.897435 3.416461 3.022963 1.078341 2.124782 16 H 4.420372 3.463493 3.072142 1.077613 2.137257 6 7 8 9 10 6 C 0.000000 7 H 2.833275 0.000000 8 H 2.973334 2.451572 0.000000 9 H 2.109108 3.331672 1.804475 0.000000 10 H 1.078199 3.452628 3.856922 3.061410 0.000000 11 H 1.077762 2.820335 3.331506 2.451595 1.821527 12 H 2.930733 1.821521 3.061357 3.857110 3.050473 13 H 4.420118 4.224591 2.455172 3.449599 4.897985 14 H 3.897040 3.774883 3.047694 3.865957 4.026714 15 H 2.748562 4.805684 3.866220 3.047643 2.578994 16 H 3.408214 5.198760 3.449809 2.455151 3.750282 11 12 13 14 15 11 H 0.000000 12 H 3.452820 0.000000 13 H 5.198530 3.750145 0.000000 14 H 4.805372 2.579001 1.794026 0.000000 15 H 3.774760 4.027280 3.663950 3.135735 0.000000 16 H 4.224590 4.898304 3.254486 3.663726 1.794011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217847 1.245107 -0.192319 2 6 0 1.141097 -0.011347 0.423486 3 6 0 1.270974 -1.242824 -0.193645 4 6 0 -1.272246 -1.241733 -0.193627 5 6 0 -1.141094 -0.010400 0.423488 6 6 0 -1.216583 1.246142 -0.192328 7 1 0 1.411165 2.126996 0.396303 8 1 0 0.902250 -0.019472 1.465829 9 1 0 -0.902225 -0.018789 1.465823 10 1 0 -1.524468 1.304024 -1.224011 11 1 0 -1.409170 2.128177 0.396309 12 1 0 1.526004 1.302639 -1.223940 13 1 0 1.626259 -2.092012 0.366620 14 1 0 1.567087 -1.276028 -1.230001 15 1 0 -1.568647 -1.274585 -1.229912 16 1 0 -1.628226 -2.090626 0.366648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3567814 3.5261301 2.2444451 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7021144785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000963 0.000001 -0.000364 Ang= 0.12 deg. 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 canonical form, NReq=4724085. 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) = -231.525378899 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015640696 0.018698726 -0.016101208 2 6 -0.059155746 0.026739031 0.040904765 3 6 -0.009723853 -0.020302461 0.023311631 4 6 0.007495397 -0.031227442 0.004348394 5 6 0.033508324 -0.032043645 -0.061137517 6 6 -0.000807632 0.029129483 0.002015672 7 1 0.006156868 -0.000752157 -0.007624060 8 1 -0.006632362 0.005744510 0.012334375 9 1 0.011614503 -0.005833868 -0.007758145 10 1 -0.002108686 0.002430431 0.004509134 11 1 -0.005341503 0.006536111 0.005038489 12 1 0.004483234 -0.001760787 -0.002757461 13 1 0.015020177 -0.005152656 -0.011761166 14 1 0.004003769 -0.004046247 -0.005042755 15 1 -0.005280283 0.001844454 0.005169522 16 1 -0.008872904 0.009996517 0.014550330 ------------------------------------------------------------------- Cartesian Forces: Max 0.061137517 RMS 0.018925193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031967692 RMS 0.012372874 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 --- -0.17285 0.00680 0.01823 0.01931 0.02044 Eigenvalues --- 0.02901 0.03276 0.04365 0.05175 0.05447 Eigenvalues --- 0.05677 0.05710 0.05995 0.07084 0.07246 Eigenvalues --- 0.07735 0.07892 0.07925 0.08266 0.08319 Eigenvalues --- 0.08467 0.10231 0.12240 0.15915 0.15967 Eigenvalues --- 0.16161 0.17759 0.32401 0.36013 0.36029 Eigenvalues --- 0.36030 0.36030 0.36050 0.36057 0.36059 Eigenvalues --- 0.36059 0.36363 0.36368 0.39218 0.39608 Eigenvalues --- 0.41609 0.497431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D42 1 0.57559 -0.57271 0.17052 -0.17042 0.16979 D4 D17 D35 D20 D36 1 -0.16970 -0.16803 0.16792 -0.16788 0.16779 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06626 -0.06626 -0.01174 -0.17285 2 R2 -0.57559 0.57559 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 -0.06579 0.06579 0.00042 0.02044 6 R6 0.00011 -0.00011 -0.01804 0.02901 7 R7 0.57271 -0.57271 0.00000 0.03276 8 R8 -0.00414 0.00414 0.00001 0.04365 9 R9 -0.00344 0.00344 -0.01134 0.05175 10 R10 -0.06579 0.06579 -0.00002 0.05447 11 R11 -0.00344 0.00344 0.00452 0.05677 12 R12 -0.00414 0.00414 -0.00004 0.05710 13 R13 0.06626 -0.06626 -0.00198 0.05995 14 R14 0.00011 -0.00011 0.00158 0.07084 15 R15 0.00348 -0.00348 0.00001 0.07246 16 R16 0.00419 -0.00419 0.00000 0.07735 17 A1 0.11102 -0.11102 0.00425 0.07892 18 A2 -0.02730 0.02730 0.00279 0.07925 19 A3 -0.02550 0.02550 -0.00054 0.08266 20 A4 0.04438 -0.04438 0.00000 0.08319 21 A5 0.00835 -0.00835 -0.00824 0.08467 22 A6 -0.02339 0.02339 0.00000 0.10231 23 A7 -0.00043 0.00043 0.00000 0.12240 24 A8 -0.01272 0.01272 0.00842 0.15915 25 A9 0.01316 -0.01316 -0.00003 0.15967 26 A10 -0.11157 0.11157 -0.01937 0.16161 27 A11 0.04002 -0.04002 0.00000 0.17759 28 A12 0.02609 -0.02609 0.01441 0.32401 29 A13 -0.04528 0.04528 -0.00253 0.36013 30 A14 -0.00777 0.00777 -0.00165 0.36029 31 A15 0.02827 -0.02827 -0.00001 0.36030 32 A16 -0.11162 0.11162 -0.00019 0.36030 33 A17 -0.00768 0.00768 -0.00230 0.36050 34 A18 -0.04528 0.04528 0.00060 0.36057 35 A19 0.02610 -0.02610 -0.00005 0.36059 36 A20 0.04000 -0.04000 0.00004 0.36059 37 A21 0.02827 -0.02827 0.00205 0.36363 38 A22 -0.00042 0.00042 -0.00010 0.36368 39 A23 0.01316 -0.01316 0.00000 0.39218 40 A24 -0.01272 0.01272 -0.00380 0.39608 41 A25 0.11097 -0.11097 -0.00002 0.41609 42 A26 0.00843 -0.00843 -0.04551 0.49743 43 A27 0.04438 -0.04438 0.000001000.00000 44 A28 -0.02549 0.02549 0.000001000.00000 45 A29 -0.02733 0.02733 0.000001000.00000 46 A30 -0.02338 0.02338 0.000001000.00000 47 D1 0.05570 -0.05570 0.000001000.00000 48 D2 0.05499 -0.05499 0.000001000.00000 49 D3 0.17042 -0.17042 0.000001000.00000 50 D4 0.16970 -0.16970 0.000001000.00000 51 D5 -0.01337 0.01337 0.000001000.00000 52 D6 -0.01408 0.01408 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00869 0.00869 0.000001000.00000 55 D9 -0.00604 0.00604 0.000001000.00000 56 D10 0.00602 -0.00602 0.000001000.00000 57 D11 -0.00267 0.00267 0.000001000.00000 58 D12 -0.00002 0.00002 0.000001000.00000 59 D13 0.00870 -0.00870 0.000001000.00000 60 D14 0.00001 -0.00001 0.000001000.00000 61 D15 0.00266 -0.00266 0.000001000.00000 62 D16 0.05495 -0.05495 0.000001000.00000 63 D17 0.16803 -0.16803 0.000001000.00000 64 D18 -0.01329 0.01329 0.000001000.00000 65 D19 0.05481 -0.05481 0.000001000.00000 66 D20 0.16788 -0.16788 0.000001000.00000 67 D21 -0.01343 0.01343 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00374 0.00374 0.000001000.00000 70 D24 0.00057 -0.00057 0.000001000.00000 71 D25 -0.00055 0.00055 0.000001000.00000 72 D26 -0.00429 0.00429 0.000001000.00000 73 D27 0.00002 -0.00002 0.000001000.00000 74 D28 0.00373 -0.00373 0.000001000.00000 75 D29 -0.00002 0.00002 0.000001000.00000 76 D30 0.00430 -0.00430 0.000001000.00000 77 D31 -0.05481 0.05481 0.000001000.00000 78 D32 -0.05468 0.05468 0.000001000.00000 79 D33 0.01335 -0.01335 0.000001000.00000 80 D34 0.01348 -0.01348 0.000001000.00000 81 D35 -0.16792 0.16792 0.000001000.00000 82 D36 -0.16779 0.16779 0.000001000.00000 83 D37 -0.05585 0.05585 0.000001000.00000 84 D38 0.01331 -0.01331 0.000001000.00000 85 D39 -0.17052 0.17052 0.000001000.00000 86 D40 -0.05512 0.05512 0.000001000.00000 87 D41 0.01404 -0.01404 0.000001000.00000 88 D42 -0.16979 0.16979 0.000001000.00000 RFO step: Lambda0=7.937495394D-04 Lambda=-1.73859851D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05820343 RMS(Int)= 0.00315444 Iteration 2 RMS(Cart)= 0.00331432 RMS(Int)= 0.00123490 Iteration 3 RMS(Cart)= 0.00001671 RMS(Int)= 0.00123484 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64817 -0.03128 0.00000 -0.02871 -0.02871 2.61946 R2 4.60041 0.01936 0.00000 0.00702 0.00682 4.60722 R3 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 R4 2.03750 -0.00297 0.00000 -0.00397 -0.00397 2.03353 R5 2.61456 -0.03197 0.00000 -0.02106 -0.02107 2.59349 R6 2.02085 -0.00006 0.00000 0.01789 0.01789 2.03874 R7 4.80599 0.02949 0.00000 -0.09525 -0.09505 4.71094 R8 2.03639 -0.00287 0.00000 -0.00405 -0.00405 2.03234 R9 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03649 R10 2.61453 -0.03197 0.00000 -0.02104 -0.02104 2.59349 R11 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03649 R12 2.03639 -0.00288 0.00000 -0.00405 -0.00405 2.03234 R13 2.64820 -0.03129 0.00000 -0.02873 -0.02873 2.61947 R14 2.02085 -0.00006 0.00000 0.01789 0.01789 2.03874 R15 2.03750 -0.00297 0.00000 -0.00398 -0.00398 2.03352 R16 2.03667 -0.00430 0.00000 -0.00686 -0.00686 2.02981 A1 1.51638 0.01462 0.00000 0.03719 0.04044 1.55682 A2 2.09841 -0.00198 0.00000 0.00370 0.00372 2.10213 A3 2.07596 -0.00109 0.00000 0.01056 0.01041 2.08637 A4 1.75079 0.00224 0.00000 -0.04915 -0.05078 1.70001 A5 1.86062 -0.01932 0.00000 -0.04529 -0.04664 1.81398 A6 2.01267 0.00394 0.00000 0.01223 0.01028 2.02294 A7 2.21042 0.00348 0.00000 -0.05199 -0.05352 2.15690 A8 2.03462 -0.00253 0.00000 0.02210 0.02088 2.05550 A9 2.03640 -0.00171 0.00000 0.02463 0.02327 2.05968 A10 1.47640 0.01239 0.00000 0.05721 0.06037 1.53677 A11 2.09491 -0.00128 0.00000 0.00760 0.00815 2.10306 A12 2.07357 -0.00134 0.00000 0.00956 0.00995 2.08353 A13 1.90713 -0.00175 0.00000 -0.06330 -0.06589 1.84124 A14 1.84899 -0.02006 0.00000 -0.05112 -0.05236 1.79663 A15 1.96586 0.00743 0.00000 0.01625 0.01330 1.97916 A16 1.47625 0.01240 0.00000 0.05726 0.06043 1.53668 A17 1.84923 -0.02007 0.00000 -0.05118 -0.05242 1.79680 A18 1.90711 -0.00176 0.00000 -0.06331 -0.06590 1.84121 A19 2.07352 -0.00134 0.00000 0.00960 0.00999 2.08351 A20 2.09497 -0.00128 0.00000 0.00758 0.00812 2.10309 A21 1.96584 0.00743 0.00000 0.01625 0.01330 1.97913 A22 2.21042 0.00348 0.00000 -0.05199 -0.05352 2.15690 A23 2.03638 -0.00171 0.00000 0.02466 0.02330 2.05968 A24 2.03464 -0.00253 0.00000 0.02208 0.02086 2.05550 A25 1.51652 0.01461 0.00000 0.03714 0.04039 1.55691 A26 1.86041 -0.01931 0.00000 -0.04524 -0.04659 1.81382 A27 1.75080 0.00224 0.00000 -0.04914 -0.05078 1.70002 A28 2.07602 -0.00109 0.00000 0.01052 0.01037 2.08639 A29 2.09837 -0.00198 0.00000 0.00373 0.00375 2.10212 A30 2.01268 0.00394 0.00000 0.01223 0.01028 2.02296 D1 1.72963 -0.02612 0.00000 -0.10938 -0.10868 1.62095 D2 -1.34606 -0.01177 0.00000 -0.01138 -0.01151 -1.35757 D3 -2.80607 -0.01512 0.00000 -0.14448 -0.14364 -2.94971 D4 0.40142 -0.00076 0.00000 -0.04649 -0.04647 0.35495 D5 -0.14265 -0.01203 0.00000 -0.07948 -0.07942 -0.22207 D6 3.06485 0.00232 0.00000 0.01851 0.01774 3.08259 D7 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D8 -2.08241 -0.00138 0.00000 -0.01786 -0.01731 -2.09972 D9 2.09737 0.00069 0.00000 0.00831 0.00763 2.10500 D10 -2.09739 -0.00069 0.00000 -0.00833 -0.00766 -2.10505 D11 2.10338 -0.00207 0.00000 -0.02617 -0.02494 2.07844 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 2.08233 0.00138 0.00000 0.01788 0.01732 2.09965 D14 -0.00008 0.00000 0.00000 0.00004 0.00003 -0.00005 D15 -2.10349 0.00207 0.00000 0.02620 0.02498 -2.07851 D16 -1.70977 0.02723 0.00000 0.10106 0.09959 -1.61018 D17 2.66824 0.02221 0.00000 0.14057 0.13954 2.80779 D18 0.12689 0.01098 0.00000 0.07429 0.07398 0.20087 D19 1.36586 0.01284 0.00000 0.00290 0.00212 1.36798 D20 -0.53932 0.00782 0.00000 0.04240 0.04207 -0.49724 D21 -3.08067 -0.00341 0.00000 -0.02388 -0.02349 -3.10416 D22 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D23 2.06718 0.00106 0.00000 0.02324 0.02234 2.08952 D24 -2.09373 -0.00280 0.00000 -0.02223 -0.02101 -2.11474 D25 2.09373 0.00280 0.00000 0.02219 0.02097 2.11470 D26 -2.12228 0.00386 0.00000 0.04545 0.04333 -2.07895 D27 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D28 -2.06727 -0.00106 0.00000 -0.02322 -0.02231 -2.08959 D29 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00005 D30 2.12218 -0.00386 0.00000 -0.04542 -0.04330 2.07889 D31 1.70971 -0.02722 0.00000 -0.10103 -0.09955 1.61016 D32 -1.36592 -0.01283 0.00000 -0.00287 -0.00209 -1.36801 D33 -0.12713 -0.01097 0.00000 -0.07421 -0.07391 -0.20104 D34 3.08043 0.00342 0.00000 0.02395 0.02355 3.10398 D35 -2.66842 -0.02221 0.00000 -0.14051 -0.13949 -2.80790 D36 0.53914 -0.00782 0.00000 -0.04236 -0.04203 0.49711 D37 -1.72974 0.02613 0.00000 0.10946 0.10876 -1.62098 D38 0.14238 0.01204 0.00000 0.07959 0.07953 0.22192 D39 2.80587 0.01512 0.00000 0.14458 0.14374 2.94961 D40 1.34595 0.01178 0.00000 0.01148 0.01161 1.35756 D41 -3.06512 -0.00231 0.00000 -0.01839 -0.01762 -3.08274 D42 -0.40163 0.00077 0.00000 0.04660 0.04659 -0.35504 Item Value Threshold Converged? Maximum Force 0.031968 0.000450 NO RMS Force 0.012373 0.000300 NO Maximum Displacement 0.180824 0.001800 NO RMS Displacement 0.059574 0.001200 NO Predicted change in Energy=-2.660649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003294 -1.830058 1.944212 2 6 0 -0.321155 -0.627636 1.842677 3 6 0 -0.690082 0.385015 0.992998 4 6 0 0.851516 -0.592754 -0.704677 5 6 0 1.162640 -1.568709 0.208689 6 6 0 0.504403 -2.786292 0.283945 7 1 0 -0.783181 -2.514985 2.741820 8 1 0 0.627745 -0.543685 2.349105 9 1 0 1.853064 -1.320780 0.999747 10 1 0 -0.148934 -3.086606 -0.516644 11 1 0 0.895722 -3.579776 0.893048 12 1 0 -1.976969 -1.927125 1.496421 13 1 0 -0.339393 1.388659 1.155315 14 1 0 -1.648612 0.340694 0.502471 15 1 0 0.191571 -0.826480 -1.523951 16 1 0 1.557530 0.185533 -0.933681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386160 0.000000 3 C 2.430938 1.372416 0.000000 4 C 3.462348 2.804530 2.492921 0.000000 5 C 2.787761 2.399413 2.804417 1.372415 0.000000 6 C 2.438037 2.787650 3.462187 2.430940 1.386163 7 H 1.074129 2.141030 3.387779 4.271480 3.331428 8 H 2.116360 1.078855 2.106698 3.062363 2.432728 9 H 3.051255 2.432737 3.062250 2.106700 1.078855 10 H 2.892171 3.412124 3.824135 2.693613 2.133154 11 H 2.787960 3.331324 4.271339 3.387769 2.141025 12 H 1.076096 2.133139 2.693605 3.824357 3.412310 13 H 3.379831 2.130316 1.075467 2.967125 3.449380 14 H 2.684626 2.120368 1.077665 2.929022 3.411050 15 H 3.803029 3.411248 2.929175 1.077666 2.120358 16 H 4.347723 3.449474 2.967094 1.075468 2.130331 6 7 8 9 10 6 C 0.000000 7 H 2.787944 0.000000 8 H 3.051129 2.455801 0.000000 9 H 2.116361 3.377977 1.981427 0.000000 10 H 1.076095 3.368472 3.909245 3.070110 0.000000 11 H 1.074129 2.714858 3.377835 2.455800 1.822567 12 H 2.892314 1.822561 3.070100 3.909411 2.956102 13 H 4.347585 4.237025 2.468692 3.488858 4.781183 14 H 3.802798 3.730758 3.061696 3.907623 3.877372 15 H 2.684626 4.690202 3.907785 3.061690 2.497755 16 H 3.379857 5.126503 3.488975 2.468697 3.713870 11 12 13 14 15 11 H 0.000000 12 H 3.368630 0.000000 13 H 5.126367 3.713816 0.000000 14 H 4.690019 2.497751 1.799581 0.000000 15 H 3.730731 3.877710 3.516708 2.975728 0.000000 16 H 4.237037 4.781360 3.067529 3.516527 1.799565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219331 1.216196 -0.200950 2 6 0 1.199706 -0.006926 0.450991 3 6 0 1.246148 -1.214593 -0.199323 4 6 0 -1.246773 -1.214067 -0.199348 5 6 0 -1.199707 -0.006440 0.450992 6 6 0 -1.218706 1.216710 -0.200923 7 1 0 1.357930 2.125998 0.352950 8 1 0 0.990708 -0.009118 1.509407 9 1 0 -0.990719 -0.008758 1.509408 10 1 0 -1.477657 1.257716 -1.244591 11 1 0 -1.356928 2.126555 0.353000 12 1 0 1.478445 1.257041 -1.244584 13 1 0 1.533277 -2.107319 0.327201 14 1 0 1.487468 -1.240690 -1.249297 15 1 0 -1.488261 -1.240012 -1.249289 16 1 0 -1.534252 -2.106691 0.327159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573236 3.4872535 2.2759723 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4256931461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000937 0.000001 -0.000116 Ang= 0.11 deg. 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 canonical form, NReq=4724199. 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) = -231.554397161 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016379510 0.007967592 -0.008270964 2 6 -0.039254529 0.009960591 0.027147412 3 6 -0.001513580 -0.003377309 0.006953175 4 6 0.003864028 -0.006789342 0.001039524 5 6 0.018464657 -0.026651175 -0.036414686 6 6 0.000748775 0.017875994 0.008936121 7 1 0.003407570 -0.001280295 -0.004031579 8 1 -0.009956282 0.004000421 0.006242302 9 1 0.004855768 -0.005394336 -0.010069087 10 1 -0.001871764 0.001856036 0.003288604 11 1 -0.003217490 0.002919916 0.003262902 12 1 0.003233193 -0.001384841 -0.002336332 13 1 0.011020227 -0.003981445 -0.008335020 14 1 0.003640157 -0.003626019 -0.003006108 15 1 -0.003442685 0.000865385 0.004789411 16 1 -0.006357555 0.007038828 0.010804325 ------------------------------------------------------------------- Cartesian Forces: Max 0.039254529 RMS 0.011695701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019401602 RMS 0.007931020 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 --- -0.22071 0.00647 0.01194 0.01815 0.01968 Eigenvalues --- 0.02230 0.03480 0.04492 0.05446 0.05718 Eigenvalues --- 0.05748 0.05937 0.06401 0.07291 0.07303 Eigenvalues --- 0.07643 0.07820 0.08099 0.08128 0.08305 Eigenvalues --- 0.08514 0.09965 0.12610 0.15770 0.15770 Eigenvalues --- 0.16199 0.17604 0.32354 0.36024 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36063 0.36368 0.38856 0.39310 0.40658 Eigenvalues --- 0.41483 0.495261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.56319 -0.56068 0.18611 0.18611 -0.17801 R10 D17 D35 D20 D36 1 -0.17799 0.14760 -0.14752 0.13896 -0.13891 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06553 0.18611 0.00111 -0.22071 2 R2 -0.57244 -0.56068 0.00000 0.00647 3 R3 0.00408 -0.00111 -0.03407 0.01194 4 R4 0.00340 -0.00098 0.00000 0.01815 5 R5 -0.06664 -0.17801 0.00000 0.01968 6 R6 0.00003 0.01974 0.01251 0.02230 7 R7 0.57496 0.56319 0.00000 0.03480 8 R8 -0.00423 -0.00250 0.00001 0.04492 9 R9 -0.00349 0.00090 0.01720 0.05446 10 R10 -0.06665 -0.17799 -0.00220 0.05718 11 R11 -0.00349 0.00091 0.00000 0.05748 12 R12 -0.00423 -0.00250 0.00000 0.05937 13 R13 0.06552 0.18611 0.00043 0.06401 14 R14 0.00003 0.01973 0.00223 0.07291 15 R15 0.00340 -0.00098 0.00005 0.07303 16 R16 0.00408 -0.00110 0.00000 0.07643 17 A1 0.11192 0.10993 0.00832 0.07820 18 A2 -0.02398 -0.02036 0.00000 0.08099 19 A3 -0.02222 -0.02704 0.00076 0.08128 20 A4 0.04073 -0.00190 -0.00349 0.08305 21 A5 0.00837 0.02303 -0.00497 0.08514 22 A6 -0.01905 -0.00609 0.00000 0.09965 23 A7 -0.00023 -0.04476 0.00000 0.12610 24 A8 -0.01291 0.02423 0.00532 0.15770 25 A9 0.01295 0.01899 0.00735 0.15770 26 A10 -0.10947 -0.10907 -0.02213 0.16199 27 A11 0.03664 0.03210 0.00000 0.17604 28 A12 0.02316 0.03042 0.02087 0.32354 29 A13 -0.04166 -0.02052 -0.00312 0.36024 30 A14 -0.01120 -0.00286 -0.00003 0.36030 31 A15 0.02380 0.00684 -0.00003 0.36030 32 A16 -0.10953 -0.10912 -0.00042 0.36031 33 A17 -0.01110 -0.00277 -0.00047 0.36056 34 A18 -0.04166 -0.02053 -0.00012 0.36059 35 A19 0.02316 0.03042 -0.00003 0.36059 36 A20 0.03662 0.03210 -0.00261 0.36063 37 A21 0.02380 0.00683 0.00000 0.36368 38 A22 -0.00023 -0.04473 -0.01445 0.38856 39 A23 0.01295 0.01899 0.00000 0.39310 40 A24 -0.01291 0.02420 -0.00635 0.40658 41 A25 0.11186 0.10985 -0.00001 0.41483 42 A26 0.00847 0.02313 -0.05031 0.49526 43 A27 0.04073 -0.00190 0.000001000.00000 44 A28 -0.02222 -0.02705 0.000001000.00000 45 A29 -0.02400 -0.02035 0.000001000.00000 46 A30 -0.01904 -0.00610 0.000001000.00000 47 D1 0.05700 0.05575 0.000001000.00000 48 D2 0.05721 0.06481 0.000001000.00000 49 D3 0.16888 0.11717 0.000001000.00000 50 D4 0.16908 0.12623 0.000001000.00000 51 D5 -0.01492 -0.03129 0.000001000.00000 52 D6 -0.01471 -0.02223 0.000001000.00000 53 D7 0.00000 -0.00002 0.000001000.00000 54 D8 -0.00924 -0.00557 0.000001000.00000 55 D9 -0.00581 -0.00500 0.000001000.00000 56 D10 0.00579 0.00498 0.000001000.00000 57 D11 -0.00345 -0.00057 0.000001000.00000 58 D12 -0.00002 -0.00001 0.000001000.00000 59 D13 0.00925 0.00557 0.000001000.00000 60 D14 0.00001 0.00002 0.000001000.00000 61 D15 0.00344 0.00058 0.000001000.00000 62 D16 0.06165 0.06220 0.000001000.00000 63 D17 0.17138 0.14760 0.000001000.00000 64 D18 -0.01140 -0.00027 0.000001000.00000 65 D19 0.05919 0.05356 0.000001000.00000 66 D20 0.16891 0.13896 0.000001000.00000 67 D21 -0.01386 -0.00891 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00402 0.00434 0.000001000.00000 70 D24 0.00025 0.00217 0.000001000.00000 71 D25 -0.00023 -0.00214 0.000001000.00000 72 D26 -0.00425 0.00218 0.000001000.00000 73 D27 0.00002 0.00002 0.000001000.00000 74 D28 0.00401 -0.00433 0.000001000.00000 75 D29 -0.00001 -0.00001 0.000001000.00000 76 D30 0.00426 -0.00217 0.000001000.00000 77 D31 -0.06151 -0.06207 0.000001000.00000 78 D32 -0.05906 -0.05346 0.000001000.00000 79 D33 0.01147 0.00033 0.000001000.00000 80 D34 0.01392 0.00893 0.000001000.00000 81 D35 -0.17127 -0.14752 0.000001000.00000 82 D36 -0.16882 -0.13891 0.000001000.00000 83 D37 -0.05714 -0.05586 0.000001000.00000 84 D38 0.01485 0.03125 0.000001000.00000 85 D39 -0.16898 -0.11723 0.000001000.00000 86 D40 -0.05733 -0.06488 0.000001000.00000 87 D41 0.01466 0.02223 0.000001000.00000 88 D42 -0.16917 -0.12625 0.000001000.00000 RFO step: Lambda0=5.548961763D-06 Lambda=-3.89407579D-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)= 0.07440836 RMS(Int)= 0.00356697 Iteration 2 RMS(Cart)= 0.00432171 RMS(Int)= 0.00130706 Iteration 3 RMS(Cart)= 0.00002076 RMS(Int)= 0.00130695 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61946 -0.01713 0.00000 -0.01039 -0.01038 2.60908 R2 4.60722 0.00940 0.00000 -0.09856 -0.09840 4.50882 R3 2.02981 -0.00148 0.00000 -0.00188 -0.00188 2.02793 R4 2.03353 -0.00183 0.00000 -0.00422 -0.00422 2.02930 R5 2.59349 -0.00932 0.00000 0.00530 0.00529 2.59878 R6 2.03874 -0.00552 0.00000 -0.00586 -0.00586 2.03288 R7 4.71094 0.01170 0.00000 -0.15280 -0.15296 4.55798 R8 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R9 2.03649 -0.00172 0.00000 -0.00483 -0.00483 2.03166 R10 2.59349 -0.00933 0.00000 0.00530 0.00529 2.59878 R11 2.03649 -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 -0.01039 2.60908 R14 2.03874 -0.00552 0.00000 -0.00586 -0.00586 2.03288 R15 2.03352 -0.00183 0.00000 -0.00422 -0.00422 2.02930 R16 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 A1 1.55682 0.01071 0.00000 0.06143 0.06355 1.62037 A2 2.10213 -0.00063 0.00000 0.00906 0.00905 2.11118 A3 2.08637 -0.00079 0.00000 -0.00172 -0.00074 2.08564 A4 1.70001 0.00232 0.00000 -0.02477 -0.02637 1.67364 A5 1.81398 -0.01480 0.00000 -0.07352 -0.07436 1.73962 A6 2.02294 0.00199 0.00000 0.00709 0.00524 2.02818 A7 2.15690 0.00588 0.00000 -0.02626 -0.02727 2.12963 A8 2.05550 -0.00390 0.00000 0.00632 0.00509 2.06059 A9 2.05968 -0.00331 0.00000 0.00757 0.00628 2.06595 A10 1.53677 0.01034 0.00000 0.07261 0.07437 1.61113 A11 2.10306 -0.00055 0.00000 0.01235 0.01334 2.11640 A12 2.08353 -0.00124 0.00000 -0.00085 0.00041 2.08394 A13 1.84124 -0.00222 0.00000 -0.06638 -0.06828 1.77296 A14 1.79663 -0.01523 0.00000 -0.07867 -0.07967 1.71697 A15 1.97916 0.00498 0.00000 0.02378 0.01912 1.99828 A16 1.53668 0.01035 0.00000 0.07267 0.07443 1.61111 A17 1.79680 -0.01524 0.00000 -0.07874 -0.07974 1.71707 A18 1.84121 -0.00222 0.00000 -0.06638 -0.06829 1.77292 A19 2.08351 -0.00124 0.00000 -0.00085 0.00041 2.08392 A20 2.10309 -0.00055 0.00000 0.01233 0.01333 2.11642 A21 1.97913 0.00498 0.00000 0.02380 0.01914 1.99827 A22 2.15690 0.00588 0.00000 -0.02626 -0.02727 2.12963 A23 2.05968 -0.00331 0.00000 0.00756 0.00627 2.06595 A24 2.05550 -0.00389 0.00000 0.00633 0.00510 2.06059 A25 1.55691 0.01070 0.00000 0.06138 0.06350 1.62041 A26 1.81382 -0.01479 0.00000 -0.07347 -0.07430 1.73952 A27 1.70002 0.00232 0.00000 -0.02477 -0.02636 1.67366 A28 2.08639 -0.00079 0.00000 -0.00171 -0.00073 2.08566 A29 2.10212 -0.00063 0.00000 0.00906 0.00905 2.11117 A30 2.02296 0.00199 0.00000 0.00708 0.00523 2.02818 D1 1.62095 -0.01927 0.00000 -0.12935 -0.12887 1.49208 D2 -1.35757 -0.00929 0.00000 -0.04010 -0.04015 -1.39772 D3 -2.94971 -0.01029 0.00000 -0.12116 -0.12040 -3.07011 D4 0.35495 -0.00031 0.00000 -0.03191 -0.03167 0.32328 D5 -0.22207 -0.00828 0.00000 -0.07985 -0.07986 -0.30193 D6 3.08259 0.00171 0.00000 0.00941 0.00887 3.09146 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 -2.09972 -0.00026 0.00000 -0.00588 -0.00463 -2.10435 D9 2.10500 0.00103 0.00000 0.01642 0.01609 2.12109 D10 -2.10505 -0.00103 0.00000 -0.01641 -0.01608 -2.12112 D11 2.07844 -0.00129 0.00000 -0.02230 -0.02071 2.05773 D12 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D13 2.09965 0.00026 0.00000 0.00591 0.00465 2.10430 D14 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D15 -2.07851 0.00129 0.00000 0.02232 0.02074 -2.05778 D16 -1.61018 0.01940 0.00000 0.12376 0.12322 -1.48696 D17 2.80779 0.01581 0.00000 0.15567 0.15505 2.96284 D18 0.20087 0.00763 0.00000 0.07451 0.07419 0.27506 D19 1.36798 0.00935 0.00000 0.03419 0.03412 1.40209 D20 -0.49724 0.00576 0.00000 0.06610 0.06595 -0.43129 D21 -3.10416 -0.00242 0.00000 -0.01506 -0.01492 -3.11907 D22 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D23 2.08952 -0.00014 0.00000 0.00971 0.00781 2.09732 D24 -2.11474 -0.00228 0.00000 -0.02645 -0.02464 -2.13938 D25 2.11470 0.00228 0.00000 0.02646 0.02465 2.13935 D26 -2.07895 0.00214 0.00000 0.03616 0.03245 -2.04650 D27 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D28 -2.08959 0.00014 0.00000 -0.00968 -0.00778 -2.09736 D29 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D30 2.07889 -0.00213 0.00000 -0.03614 -0.03243 2.04646 D31 1.61016 -0.01940 0.00000 -0.12375 -0.12321 1.48695 D32 -1.36801 -0.00935 0.00000 -0.03417 -0.03410 -1.40212 D33 -0.20104 -0.00763 0.00000 -0.07445 -0.07413 -0.27517 D34 3.10398 0.00243 0.00000 0.01512 0.01498 3.11895 D35 -2.80790 -0.01581 0.00000 -0.15562 -0.15501 -2.96291 D36 0.49711 -0.00576 0.00000 -0.06605 -0.06590 0.43121 D37 -1.62098 0.01927 0.00000 0.12939 0.12891 -1.49207 D38 0.22192 0.00828 0.00000 0.07992 0.07993 0.30184 D39 2.94961 0.01029 0.00000 0.12122 0.12046 3.07007 D40 1.35756 0.00929 0.00000 0.04013 0.04018 1.39773 D41 -3.08274 -0.00170 0.00000 -0.00934 -0.00880 -3.09154 D42 -0.35504 0.00031 0.00000 0.03196 0.03173 -0.32331 Item Value Threshold Converged? Maximum Force 0.019402 0.000450 NO RMS Force 0.007931 0.000300 NO Maximum Displacement 0.208523 0.001800 NO RMS Displacement 0.075026 0.001200 NO Predicted change in Energy=-2.315453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980557 -1.830860 1.927062 2 6 0 -0.345235 -0.605380 1.898625 3 6 0 -0.663716 0.359699 0.972121 4 6 0 0.827832 -0.586356 -0.670410 5 6 0 1.214894 -1.594914 0.180595 6 6 0 0.494931 -2.766703 0.302266 7 1 0 -0.765014 -2.546741 2.696911 8 1 0 0.566061 -0.494641 2.459451 9 1 0 1.955291 -1.375752 0.929614 10 1 0 -0.217105 -3.031085 -0.456868 11 1 0 0.846762 -3.569005 0.922054 12 1 0 -1.915674 -1.953708 1.413601 13 1 0 -0.283930 1.360873 1.057057 14 1 0 -1.580795 0.276443 0.417239 15 1 0 0.104494 -0.792514 -1.438615 16 1 0 1.474330 0.245658 -0.879206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380668 0.000000 3 C 2.410570 1.375215 0.000000 4 C 3.400871 2.824250 2.411979 0.000000 5 C 2.815284 2.522857 2.824217 1.375215 0.000000 6 C 2.385965 2.815237 3.400818 2.410568 1.380667 7 H 1.073132 2.140644 3.381206 4.209408 3.340338 8 H 2.112096 1.075756 2.110544 3.142127 2.612426 9 H 3.133884 2.612447 3.142100 2.110542 1.075755 10 H 2.776062 3.383609 3.706600 2.667245 2.125928 11 H 2.714827 3.340302 4.209366 3.381198 2.140635 12 H 1.073861 2.125915 2.667237 3.706694 3.383710 13 H 3.380733 2.139660 1.074151 2.830522 3.428022 14 H 2.660935 2.121020 1.075109 2.780087 3.372514 15 H 3.685550 3.372603 2.780179 1.075109 2.121008 16 H 4.267732 3.428036 2.830488 1.074152 2.139670 6 7 8 9 10 6 C 0.000000 7 H 2.714806 0.000000 8 H 3.133811 2.457491 0.000000 9 H 2.112099 3.448857 2.246490 0.000000 10 H 1.073861 3.237455 3.943579 3.062967 0.000000 11 H 1.073131 2.606331 3.448782 2.457489 1.822800 12 H 2.776156 1.822798 3.062955 3.943685 2.746731 13 H 4.267694 4.264974 2.476312 3.538286 4.646044 14 H 3.685457 3.719243 3.061730 3.936519 3.682859 15 H 2.660927 4.575580 3.936584 3.061720 2.465452 16 H 3.380742 5.059720 3.538308 2.476312 3.711653 11 12 13 14 15 11 H 0.000000 12 H 3.237569 0.000000 13 H 5.059682 3.711625 0.000000 14 H 4.575515 2.465452 1.807544 0.000000 15 H 3.719224 3.683013 3.319085 2.725264 0.000000 16 H 4.264977 4.646106 2.843290 3.318962 1.807538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193101 1.205068 -0.203530 2 6 0 1.261426 -0.001752 0.463673 3 6 0 1.205874 -1.205464 -0.199056 4 6 0 -1.206105 -1.205266 -0.199076 5 6 0 -1.261432 -0.001554 0.463670 6 6 0 -1.192865 1.205261 -0.203515 7 1 0 1.303350 2.133830 0.322645 8 1 0 1.123230 0.001254 1.530511 9 1 0 -1.123260 0.001404 1.530511 10 1 0 -1.373197 1.235454 -1.261696 11 1 0 -1.302981 2.134028 0.322675 12 1 0 1.373534 1.235201 -1.261695 13 1 0 1.421470 -2.129470 0.304462 14 1 0 1.362470 -1.230226 -1.262411 15 1 0 -1.362793 -1.229976 -1.262419 16 1 0 -1.421820 -2.129254 0.304427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799337 3.5224505 2.3075844 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0708060442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001150 0.000001 -0.000071 Ang= 0.13 deg. 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 canonical form, NReq=4724313. 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) = -231.577241745 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015833668 0.002573630 -0.005718987 2 6 -0.028909339 0.004423148 0.010476632 3 6 0.006404342 -0.002843461 0.000163279 4 6 0.000266578 0.001050998 0.006925997 5 6 0.004172204 -0.016556912 -0.025952651 6 6 0.000152194 0.012514871 0.011545374 7 1 0.001200886 0.000148462 -0.001360365 8 1 -0.005421238 0.003282106 0.004994704 9 1 0.004522801 -0.003026578 -0.005955778 10 1 -0.001734743 0.000441210 0.001695813 11 1 -0.000792747 0.001411084 0.000834781 12 1 0.001235962 -0.001445749 -0.001577903 13 1 0.006502079 -0.003161066 -0.003585487 14 1 0.001458781 -0.001900365 -0.001525809 15 1 -0.001868968 0.000210319 0.002135871 16 1 -0.003022459 0.002878303 0.006904530 ------------------------------------------------------------------- Cartesian Forces: Max 0.028909339 RMS 0.007777908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012850915 RMS 0.004963810 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 --- -0.22022 0.00625 0.01547 0.01747 0.02011 Eigenvalues --- 0.02402 0.03706 0.04723 0.05576 0.05842 Eigenvalues --- 0.05904 0.06160 0.06730 0.07184 0.07423 Eigenvalues --- 0.07686 0.07826 0.07855 0.07934 0.08554 Eigenvalues --- 0.08926 0.09469 0.13343 0.15459 0.15480 Eigenvalues --- 0.16095 0.17847 0.32183 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36062 0.36368 0.38825 0.39340 0.40688 Eigenvalues --- 0.41436 0.491971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.56900 -0.56117 0.18578 0.18577 -0.17785 R10 D17 D35 D20 D36 1 -0.17783 0.14422 -0.14414 0.13832 -0.13828 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06532 0.18578 -0.00117 -0.22022 2 R2 -0.57366 -0.56117 0.00000 0.00625 3 R3 0.00405 -0.00110 -0.02441 0.01547 4 R4 0.00335 -0.00097 0.00000 0.01747 5 R5 -0.06661 -0.17785 0.00000 0.02011 6 R6 -0.00002 0.01975 0.01463 0.02402 7 R7 0.57404 0.56900 0.00000 0.03706 8 R8 -0.00427 -0.00246 0.00000 0.04723 9 R9 -0.00355 0.00095 0.00532 0.05576 10 R10 -0.06662 -0.17783 0.00001 0.05842 11 R11 -0.00355 0.00095 -0.01212 0.05904 12 R12 -0.00427 -0.00246 0.00000 0.06160 13 R13 0.06531 0.18577 0.00068 0.06730 14 R14 -0.00002 0.01973 -0.00169 0.07184 15 R15 0.00335 -0.00097 0.00000 0.07423 16 R16 0.00405 -0.00110 0.00000 0.07686 17 A1 0.11124 0.10754 0.00238 0.07826 18 A2 -0.02439 -0.02019 0.00000 0.07855 19 A3 -0.01839 -0.02363 -0.00112 0.07934 20 A4 0.03974 -0.00182 -0.00236 0.08554 21 A5 0.00834 0.02478 -0.00079 0.08926 22 A6 -0.01572 -0.00427 0.00000 0.09469 23 A7 -0.00060 -0.04333 0.00000 0.13343 24 A8 -0.01276 0.02284 0.00003 0.15459 25 A9 0.01284 0.01842 0.00345 0.15480 26 A10 -0.10708 -0.10340 -0.01178 0.16095 27 A11 0.03381 0.02804 0.00000 0.17847 28 A12 0.01861 0.02570 0.01406 0.32183 29 A13 -0.04115 -0.02180 -0.00051 0.36028 30 A14 -0.01308 -0.00319 -0.00001 0.36030 31 A15 0.01875 0.00361 -0.00002 0.36030 32 A16 -0.10714 -0.10347 -0.00015 0.36031 33 A17 -0.01299 -0.00310 -0.00058 0.36057 34 A18 -0.04114 -0.02181 -0.00010 0.36059 35 A19 0.01861 0.02570 -0.00004 0.36059 36 A20 0.03379 0.02804 -0.00145 0.36062 37 A21 0.01875 0.00360 0.00000 0.36368 38 A22 -0.00059 -0.04330 -0.00689 0.38825 39 A23 0.01284 0.01842 0.00000 0.39340 40 A24 -0.01276 0.02281 -0.00308 0.40688 41 A25 0.11117 0.10745 0.00000 0.41436 42 A26 0.00844 0.02489 -0.02753 0.49197 43 A27 0.03975 -0.00181 0.000001000.00000 44 A28 -0.01838 -0.02364 0.000001000.00000 45 A29 -0.02441 -0.02018 0.000001000.00000 46 A30 -0.01571 -0.00427 0.000001000.00000 47 D1 0.05657 0.05882 0.000001000.00000 48 D2 0.05717 0.06527 0.000001000.00000 49 D3 0.16815 0.11989 0.000001000.00000 50 D4 0.16875 0.12634 0.000001000.00000 51 D5 -0.01562 -0.02936 0.000001000.00000 52 D6 -0.01502 -0.02291 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 -0.00772 -0.00409 0.000001000.00000 55 D9 -0.00303 -0.00438 0.000001000.00000 56 D10 0.00301 0.00436 0.000001000.00000 57 D11 -0.00471 0.00028 0.000001000.00000 58 D12 -0.00002 -0.00001 0.000001000.00000 59 D13 0.00773 0.00410 0.000001000.00000 60 D14 0.00001 0.00001 0.000001000.00000 61 D15 0.00470 -0.00027 0.000001000.00000 62 D16 0.06400 0.05795 0.000001000.00000 63 D17 0.17441 0.14422 0.000001000.00000 64 D18 -0.01064 -0.00204 0.000001000.00000 65 D19 0.05986 0.05205 0.000001000.00000 66 D20 0.17027 0.13832 0.000001000.00000 67 D21 -0.01478 -0.00793 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00352 0.00574 0.000001000.00000 70 D24 0.00115 0.00268 0.000001000.00000 71 D25 -0.00113 -0.00265 0.000001000.00000 72 D26 -0.00465 0.00308 0.000001000.00000 73 D27 0.00002 0.00002 0.000001000.00000 74 D28 0.00350 -0.00573 0.000001000.00000 75 D29 -0.00001 0.00000 0.000001000.00000 76 D30 0.00466 -0.00307 0.000001000.00000 77 D31 -0.06386 -0.05782 0.000001000.00000 78 D32 -0.05973 -0.05196 0.000001000.00000 79 D33 0.01070 0.00210 0.000001000.00000 80 D34 0.01484 0.00796 0.000001000.00000 81 D35 -0.17431 -0.14414 0.000001000.00000 82 D36 -0.17018 -0.13828 0.000001000.00000 83 D37 -0.05671 -0.05892 0.000001000.00000 84 D38 0.01555 0.02933 0.000001000.00000 85 D39 -0.16825 -0.11995 0.000001000.00000 86 D40 -0.05729 -0.06534 0.000001000.00000 87 D41 0.01497 0.02291 0.000001000.00000 88 D42 -0.16883 -0.12637 0.000001000.00000 RFO step: Lambda0=6.248109308D-06 Lambda=-2.45518782D-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)= 0.06687789 RMS(Int)= 0.00227645 Iteration 2 RMS(Cart)= 0.00329405 RMS(Int)= 0.00062800 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.00062798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60908 -0.00962 0.00000 -0.00590 -0.00589 2.60320 R2 4.50882 0.00205 0.00000 -0.14234 -0.14225 4.36657 R3 2.02793 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R4 2.02930 -0.00016 0.00000 0.00002 0.00002 2.02932 R5 2.59878 -0.00551 0.00000 -0.00135 -0.00136 2.59742 R6 2.03288 -0.00165 0.00000 0.00078 0.00078 2.03366 R7 4.55798 0.00069 0.00000 -0.17739 -0.17748 4.38050 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 2.59878 -0.00551 0.00000 -0.00134 -0.00135 2.59743 R11 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03050 R12 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60908 -0.00961 0.00000 -0.00590 -0.00589 2.60320 R14 2.03288 -0.00165 0.00000 0.00078 0.00078 2.03366 R15 2.02930 -0.00016 0.00000 0.00001 0.00001 2.02932 R16 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 A1 1.62037 0.00668 0.00000 0.05791 0.05790 1.67827 A2 2.11118 -0.00082 0.00000 -0.00002 -0.00074 2.11044 A3 2.08564 0.00016 0.00000 0.00099 0.00213 2.08776 A4 1.67364 0.00283 0.00000 0.00549 0.00521 1.67885 A5 1.73962 -0.00993 0.00000 -0.06893 -0.06900 1.67063 A6 2.02818 0.00070 0.00000 0.00022 -0.00022 2.02796 A7 2.12963 0.00509 0.00000 -0.00739 -0.00793 2.12170 A8 2.06059 -0.00310 0.00000 -0.00103 -0.00155 2.05904 A9 2.06595 -0.00319 0.00000 -0.00430 -0.00480 2.06115 A10 1.61113 0.00687 0.00000 0.06474 0.06468 1.67582 A11 2.11640 -0.00096 0.00000 -0.00136 -0.00086 2.11554 A12 2.08394 -0.00029 0.00000 0.00031 0.00152 2.08546 A13 1.77296 -0.00063 0.00000 -0.03663 -0.03685 1.73611 A14 1.71697 -0.00985 0.00000 -0.06697 -0.06719 1.64978 A15 1.99828 0.00257 0.00000 0.01608 0.01392 2.01221 A16 1.61111 0.00687 0.00000 0.06477 0.06471 1.67582 A17 1.71707 -0.00986 0.00000 -0.06702 -0.06724 1.64982 A18 1.77292 -0.00063 0.00000 -0.03662 -0.03685 1.73607 A19 2.08392 -0.00029 0.00000 0.00032 0.00153 2.08545 A20 2.11642 -0.00096 0.00000 -0.00136 -0.00087 2.11555 A21 1.99827 0.00257 0.00000 0.01609 0.01393 2.01220 A22 2.12963 0.00509 0.00000 -0.00739 -0.00793 2.12170 A23 2.06595 -0.00319 0.00000 -0.00430 -0.00480 2.06116 A24 2.06059 -0.00310 0.00000 -0.00103 -0.00155 2.05904 A25 1.62041 0.00668 0.00000 0.05788 0.05787 1.67828 A26 1.73952 -0.00992 0.00000 -0.06888 -0.06895 1.67057 A27 1.67366 0.00283 0.00000 0.00549 0.00521 1.67888 A28 2.08566 0.00016 0.00000 0.00099 0.00212 2.08777 A29 2.11117 -0.00082 0.00000 -0.00002 -0.00073 2.11043 A30 2.02818 0.00070 0.00000 0.00021 -0.00022 2.02796 D1 1.49208 -0.01285 0.00000 -0.11245 -0.11246 1.37962 D2 -1.39772 -0.00685 0.00000 -0.05365 -0.05362 -1.45134 D3 -3.07011 -0.00554 0.00000 -0.07043 -0.07042 -3.14053 D4 0.32328 0.00046 0.00000 -0.01163 -0.01158 0.31170 D5 -0.30193 -0.00529 0.00000 -0.06672 -0.06683 -0.36876 D6 3.09146 0.00071 0.00000 -0.00793 -0.00800 3.08347 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.10435 -0.00011 0.00000 -0.00326 -0.00212 -2.10647 D9 2.12109 0.00052 0.00000 0.00942 0.01012 2.13121 D10 -2.12112 -0.00052 0.00000 -0.00942 -0.01011 -2.13123 D11 2.05773 -0.00063 0.00000 -0.01267 -0.01224 2.04549 D12 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D13 2.10430 0.00011 0.00000 0.00327 0.00214 2.10644 D14 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D15 -2.05778 0.00063 0.00000 0.01269 0.01226 -2.04552 D16 -1.48696 0.01271 0.00000 0.10867 0.10870 -1.37826 D17 2.96284 0.00927 0.00000 0.11105 0.11102 3.07386 D18 0.27506 0.00526 0.00000 0.06886 0.06880 0.34387 D19 1.40209 0.00671 0.00000 0.05015 0.05024 1.45234 D20 -0.43129 0.00327 0.00000 0.05252 0.05257 -0.37873 D21 -3.11907 -0.00074 0.00000 0.01034 0.01035 -3.10873 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 2.09732 -0.00027 0.00000 0.00401 0.00268 2.10000 D24 -2.13938 -0.00074 0.00000 -0.00946 -0.00884 -2.14822 D25 2.13935 0.00074 0.00000 0.00947 0.00885 2.14820 D26 -2.04650 0.00048 0.00000 0.01348 0.01152 -2.03498 D27 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.09736 0.00027 0.00000 -0.00400 -0.00266 -2.10003 D29 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 2.04646 -0.00047 0.00000 -0.01346 -0.01151 2.03495 D31 1.48695 -0.01271 0.00000 -0.10866 -0.10869 1.37826 D32 -1.40212 -0.00671 0.00000 -0.05014 -0.05023 -1.45235 D33 -0.27517 -0.00525 0.00000 -0.06880 -0.06875 -0.34392 D34 3.11895 0.00075 0.00000 -0.01028 -0.01029 3.10867 D35 -2.96291 -0.00926 0.00000 -0.11101 -0.11099 -3.07390 D36 0.43121 -0.00327 0.00000 -0.05249 -0.05253 0.37868 D37 -1.49207 0.01285 0.00000 0.11246 0.11247 -1.37960 D38 0.30184 0.00529 0.00000 0.06678 0.06688 0.36872 D39 3.07007 0.00554 0.00000 0.07046 0.07045 3.14052 D40 1.39773 0.00685 0.00000 0.05366 0.05364 1.45137 D41 -3.09154 -0.00071 0.00000 0.00798 0.00805 -3.08350 D42 -0.32331 -0.00046 0.00000 0.01166 0.01161 -0.31170 Item Value Threshold Converged? Maximum Force 0.012851 0.000450 NO RMS Force 0.004964 0.000300 NO Maximum Displacement 0.159518 0.001800 NO RMS Displacement 0.066918 0.001200 NO Predicted change in Energy=-1.331320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952665 -1.841518 1.903247 2 6 0 -0.375028 -0.591105 1.924564 3 6 0 -0.632677 0.337279 0.944277 4 6 0 0.800796 -0.571953 -0.634289 5 6 0 1.236658 -1.613361 0.149767 6 6 0 0.476268 -2.747854 0.329720 7 1 0 -0.745096 -2.557545 2.673987 8 1 0 0.493142 -0.446592 2.543864 9 1 0 2.032543 -1.422987 0.848666 10 1 0 -0.289651 -2.991920 -0.382314 11 1 0 0.826889 -3.554603 0.942943 12 1 0 -1.850911 -2.001633 1.336932 13 1 0 -0.228906 1.329690 0.998553 14 1 0 -1.510009 0.231445 0.333033 15 1 0 0.028342 -0.744322 -1.361020 16 1 0 1.422873 0.281994 -0.820433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377553 0.000000 3 C 2.401911 1.374497 0.000000 4 C 3.335492 2.816142 2.318063 0.000000 5 C 2.814228 2.606231 2.816142 1.374500 0.000000 6 C 2.310688 2.814213 3.335489 2.401911 1.377552 7 H 1.072297 2.136697 3.374099 4.156567 3.345224 8 H 2.108689 1.076167 2.107274 3.195469 2.765116 9 H 3.193552 2.765137 3.195477 2.107277 1.076167 10 H 2.643256 3.330599 3.600150 2.666235 2.124419 11 H 2.650218 3.345221 4.156571 3.374098 2.136693 12 H 1.073869 2.124413 2.666230 3.600173 3.330645 13 H 3.376220 2.137358 1.072780 2.709742 3.395565 14 H 2.659583 2.120788 1.074491 2.630775 3.313770 15 H 3.580733 3.313796 2.630817 1.074492 2.120785 16 H 4.191768 3.395549 2.709712 1.072780 2.137366 6 7 8 9 10 6 C 0.000000 7 H 2.650196 0.000000 8 H 3.193513 2.450774 0.000000 9 H 2.108689 3.512022 2.489337 0.000000 10 H 1.073869 3.120431 3.956511 3.060956 0.000000 11 H 1.072297 2.542003 3.511989 2.450771 1.821971 12 H 2.643309 1.821971 3.060951 3.956570 2.524680 13 H 4.191774 4.264286 2.462624 3.565648 4.537268 14 H 3.580716 3.720703 3.059432 3.943691 3.520096 15 H 2.659582 4.490798 3.943704 3.059431 2.471980 16 H 3.376224 4.997404 3.565632 2.462630 3.720646 11 12 13 14 15 11 H 0.000000 12 H 3.120505 0.000000 13 H 4.997410 3.720634 0.000000 14 H 4.490795 2.471976 1.813914 0.000000 15 H 3.720698 3.520138 3.152028 2.487661 0.000000 16 H 4.264290 4.537272 2.671095 3.151958 1.813912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155359 1.200865 -0.199427 2 6 0 1.303112 -0.000693 0.457901 3 6 0 1.159019 -1.201040 -0.196046 4 6 0 -1.159044 -1.201017 -0.196063 5 6 0 -1.303119 -0.000671 0.457897 6 6 0 -1.155329 1.200889 -0.199416 7 1 0 1.271016 2.131359 0.320790 8 1 0 1.244652 0.001239 1.532478 9 1 0 -1.244685 0.001248 1.532475 10 1 0 -1.262299 1.238374 -1.267286 11 1 0 -1.270987 2.131378 0.320810 12 1 0 1.262381 1.238331 -1.267292 13 1 0 1.335540 -2.132414 0.306189 14 1 0 1.243802 -1.233576 -1.266693 15 1 0 -1.243859 -1.233537 -1.266708 16 1 0 -1.335555 -2.132398 0.306160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5037150 3.6140044 2.3501041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3458236284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000000 -0.000039 Ang= 0.01 deg. 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 canonical form, NReq=4724371. 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) = -231.590524268 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012920599 -0.001166689 -0.005072255 2 6 -0.018957938 0.002193800 0.005217057 3 6 0.008105106 -0.002249122 -0.004084244 4 6 -0.002622802 0.004555418 0.007733262 5 6 0.001000455 -0.010461232 -0.016762904 6 6 -0.001802119 0.008168329 0.011137323 7 1 -0.000300465 0.000382823 0.000346174 8 1 -0.004442047 0.002454624 0.003823568 9 1 0.003365697 -0.002498012 -0.004774488 10 1 -0.000378605 -0.000238469 0.000673029 11 1 0.000405661 -0.000065554 -0.000431805 12 1 0.000363560 -0.000710183 -0.000144484 13 1 0.002939668 -0.001235044 -0.001032401 14 1 0.000150040 -0.000164320 0.000089604 15 1 0.000028885 -0.000087293 0.000222569 16 1 -0.000775695 0.001120925 0.003059997 ------------------------------------------------------------------- Cartesian Forces: Max 0.018957938 RMS 0.005498308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008642020 RMS 0.003129363 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 --- -0.21987 0.00614 0.01540 0.01658 0.02040 Eigenvalues --- 0.02437 0.03865 0.04978 0.05437 0.05852 Eigenvalues --- 0.06221 0.06236 0.06745 0.07025 0.07234 Eigenvalues --- 0.07853 0.07915 0.07929 0.07946 0.08854 Eigenvalues --- 0.09025 0.09202 0.14110 0.15220 0.15231 Eigenvalues --- 0.16058 0.18239 0.31996 0.36028 0.36030 Eigenvalues --- 0.36030 0.36032 0.36057 0.36059 0.36059 Eigenvalues --- 0.36063 0.36368 0.38788 0.39316 0.40682 Eigenvalues --- 0.41424 0.490891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.57571 -0.56219 0.18528 0.18527 -0.17743 R10 D17 D35 D20 D36 1 -0.17740 0.14034 -0.14026 0.13639 -0.13634 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06526 0.18528 -0.00147 -0.21987 2 R2 -0.57590 -0.56219 0.00000 0.00614 3 R3 0.00407 -0.00109 -0.01802 0.01540 4 R4 0.00338 -0.00098 0.00000 0.01658 5 R5 -0.06626 -0.17743 0.00000 0.02040 6 R6 -0.00001 0.01974 0.00970 0.02437 7 R7 0.57385 0.57571 0.00000 0.03865 8 R8 -0.00426 -0.00243 0.00000 0.04978 9 R9 -0.00353 0.00096 -0.00177 0.05437 10 R10 -0.06627 -0.17740 0.00000 0.05852 11 R11 -0.00353 0.00096 -0.00740 0.06221 12 R12 -0.00426 -0.00243 0.00000 0.06236 13 R13 0.06525 0.18527 0.00111 0.06745 14 R14 -0.00001 0.01973 0.00085 0.07025 15 R15 0.00338 -0.00098 0.00000 0.07234 16 R16 0.00407 -0.00109 0.00000 0.07853 17 A1 0.11047 0.10595 -0.00033 0.07915 18 A2 -0.02800 -0.02229 0.00000 0.07929 19 A3 -0.01588 -0.02154 -0.00004 0.07946 20 A4 0.04101 -0.00075 0.00120 0.08854 21 A5 0.00789 0.02519 0.00000 0.09025 22 A6 -0.01412 -0.00369 -0.00057 0.09202 23 A7 -0.00058 -0.04162 0.00000 0.14110 24 A8 -0.01226 0.02196 0.00002 0.15220 25 A9 0.01223 0.01742 0.00186 0.15231 26 A10 -0.10647 -0.09921 -0.00707 0.16058 27 A11 0.03360 0.02660 0.00000 0.18239 28 A12 0.01567 0.02288 0.01009 0.31996 29 A13 -0.04202 -0.02457 -0.00015 0.36028 30 A14 -0.01259 -0.00263 -0.00001 0.36030 31 A15 0.01555 0.00180 -0.00001 0.36030 32 A16 -0.10654 -0.09928 -0.00014 0.36032 33 A17 -0.01250 -0.00253 0.00006 0.36057 34 A18 -0.04201 -0.02457 -0.00001 0.36059 35 A19 0.01567 0.02287 0.00000 0.36059 36 A20 0.03358 0.02661 -0.00016 0.36063 37 A21 0.01555 0.00180 0.00000 0.36368 38 A22 -0.00057 -0.04159 -0.00612 0.38788 39 A23 0.01223 0.01742 0.00000 0.39316 40 A24 -0.01226 0.02193 -0.00070 0.40682 41 A25 0.11040 0.10586 0.00000 0.41424 42 A26 0.00799 0.02529 -0.01363 0.49089 43 A27 0.04102 -0.00074 0.000001000.00000 44 A28 -0.01588 -0.02156 0.000001000.00000 45 A29 -0.02802 -0.02228 0.000001000.00000 46 A30 -0.01411 -0.00369 0.000001000.00000 47 D1 0.05601 0.05965 0.000001000.00000 48 D2 0.05610 0.06436 0.000001000.00000 49 D3 0.16809 0.12059 0.000001000.00000 50 D4 0.16818 0.12530 0.000001000.00000 51 D5 -0.01581 -0.02850 0.000001000.00000 52 D6 -0.01572 -0.02380 0.000001000.00000 53 D7 0.00001 -0.00001 0.000001000.00000 54 D8 -0.00517 -0.00176 0.000001000.00000 55 D9 0.00094 -0.00225 0.000001000.00000 56 D10 -0.00095 0.00224 0.000001000.00000 57 D11 -0.00612 0.00049 0.000001000.00000 58 D12 -0.00002 -0.00001 0.000001000.00000 59 D13 0.00518 0.00176 0.000001000.00000 60 D14 0.00001 0.00001 0.000001000.00000 61 D15 0.00611 -0.00049 0.000001000.00000 62 D16 0.06310 0.05306 0.000001000.00000 63 D17 0.17419 0.14034 0.000001000.00000 64 D18 -0.01116 -0.00394 0.000001000.00000 65 D19 0.05882 0.04911 0.000001000.00000 66 D20 0.16991 0.13639 0.000001000.00000 67 D21 -0.01544 -0.00789 0.000001000.00000 68 D22 -0.00001 0.00000 0.000001000.00000 69 D23 -0.00252 0.00761 0.000001000.00000 70 D24 0.00342 0.00466 0.000001000.00000 71 D25 -0.00341 -0.00464 0.000001000.00000 72 D26 -0.00592 0.00297 0.000001000.00000 73 D27 0.00002 0.00001 0.000001000.00000 74 D28 0.00250 -0.00761 0.000001000.00000 75 D29 -0.00001 0.00000 0.000001000.00000 76 D30 0.00593 -0.00295 0.000001000.00000 77 D31 -0.06296 -0.05293 0.000001000.00000 78 D32 -0.05869 -0.04901 0.000001000.00000 79 D33 0.01123 0.00399 0.000001000.00000 80 D34 0.01550 0.00791 0.000001000.00000 81 D35 -0.17409 -0.14026 0.000001000.00000 82 D36 -0.16982 -0.13634 0.000001000.00000 83 D37 -0.05614 -0.05976 0.000001000.00000 84 D38 0.01575 0.02846 0.000001000.00000 85 D39 -0.16819 -0.12065 0.000001000.00000 86 D40 -0.05622 -0.06443 0.000001000.00000 87 D41 0.01567 0.02380 0.000001000.00000 88 D42 -0.16827 -0.12532 0.000001000.00000 RFO step: Lambda0=9.771192498D-06 Lambda=-1.49560064D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.06256170 RMS(Int)= 0.00213785 Iteration 2 RMS(Cart)= 0.00316758 RMS(Int)= 0.00049924 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00049922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60320 -0.00401 0.00000 0.00113 0.00114 2.60434 R2 4.36657 0.00003 0.00000 -0.16242 -0.16233 4.20423 R3 2.02635 -0.00006 0.00000 0.00029 0.00029 2.02664 R4 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R5 2.59742 -0.00111 0.00000 0.00513 0.00512 2.60254 R6 2.03366 -0.00105 0.00000 0.00142 0.00142 2.03509 R7 4.38050 -0.00129 0.00000 -0.18465 -0.18473 4.19578 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 2.59743 -0.00112 0.00000 0.00512 0.00511 2.60254 R11 2.03050 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R12 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R13 2.60320 -0.00401 0.00000 0.00113 0.00114 2.60434 R14 2.03366 -0.00105 0.00000 0.00142 0.00142 2.03508 R15 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R16 2.02635 -0.00006 0.00000 0.00029 0.00029 2.02664 A1 1.67827 0.00415 0.00000 0.05748 0.05678 1.73504 A2 2.11044 -0.00075 0.00000 -0.00248 -0.00403 2.10641 A3 2.08776 0.00016 0.00000 -0.00173 -0.00080 2.08696 A4 1.67885 0.00303 0.00000 0.02615 0.02611 1.70496 A5 1.67063 -0.00616 0.00000 -0.05911 -0.05883 1.61180 A6 2.02796 0.00015 0.00000 -0.00554 -0.00532 2.02264 A7 2.12170 0.00361 0.00000 -0.00403 -0.00452 2.11718 A8 2.05904 -0.00232 0.00000 -0.00351 -0.00370 2.05534 A9 2.06115 -0.00212 0.00000 -0.00382 -0.00400 2.05715 A10 1.67582 0.00429 0.00000 0.06172 0.06098 1.73680 A11 2.11554 -0.00086 0.00000 -0.00480 -0.00494 2.11060 A12 2.08546 -0.00005 0.00000 -0.00124 -0.00030 2.08516 A13 1.73611 0.00092 0.00000 -0.01094 -0.01073 1.72538 A14 1.64978 -0.00579 0.00000 -0.05105 -0.05088 1.59890 A15 2.01221 0.00102 0.00000 0.00472 0.00402 2.01623 A16 1.67582 0.00429 0.00000 0.06173 0.06100 1.73681 A17 1.64982 -0.00579 0.00000 -0.05109 -0.05092 1.59890 A18 1.73607 0.00092 0.00000 -0.01092 -0.01071 1.72536 A19 2.08545 -0.00005 0.00000 -0.00123 -0.00029 2.08516 A20 2.11555 -0.00086 0.00000 -0.00481 -0.00494 2.11061 A21 2.01220 0.00102 0.00000 0.00472 0.00403 2.01623 A22 2.12170 0.00361 0.00000 -0.00403 -0.00452 2.11718 A23 2.06116 -0.00212 0.00000 -0.00382 -0.00400 2.05715 A24 2.05904 -0.00232 0.00000 -0.00351 -0.00370 2.05534 A25 1.67828 0.00415 0.00000 0.05747 0.05676 1.73505 A26 1.67057 -0.00615 0.00000 -0.05907 -0.05879 1.61178 A27 1.67888 0.00303 0.00000 0.02614 0.02610 1.70498 A28 2.08777 0.00016 0.00000 -0.00174 -0.00081 2.08697 A29 2.11043 -0.00075 0.00000 -0.00248 -0.00403 2.10641 A30 2.02796 0.00015 0.00000 -0.00554 -0.00532 2.02264 D1 1.37962 -0.00864 0.00000 -0.11006 -0.11019 1.26943 D2 -1.45134 -0.00516 0.00000 -0.06782 -0.06782 -1.51916 D3 -3.14053 -0.00260 0.00000 -0.04329 -0.04352 3.09914 D4 0.31170 0.00088 0.00000 -0.00105 -0.00115 0.31055 D5 -0.36876 -0.00395 0.00000 -0.07487 -0.07492 -0.44368 D6 3.08347 -0.00047 0.00000 -0.03263 -0.03255 3.05092 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.10647 0.00023 0.00000 0.00233 0.00338 -2.10309 D9 2.13121 0.00063 0.00000 0.01383 0.01525 2.14646 D10 -2.13123 -0.00063 0.00000 -0.01382 -0.01524 -2.14647 D11 2.04549 -0.00040 0.00000 -0.01149 -0.01186 2.03363 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.10644 -0.00023 0.00000 -0.00232 -0.00337 2.10307 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 -2.04552 0.00040 0.00000 0.01150 0.01187 -2.03365 D16 -1.37826 0.00856 0.00000 0.10770 0.10789 -1.27036 D17 3.07386 0.00487 0.00000 0.08169 0.08189 -3.12743 D18 0.34387 0.00433 0.00000 0.08430 0.08432 0.42818 D19 1.45234 0.00504 0.00000 0.06546 0.06554 1.51787 D20 -0.37873 0.00135 0.00000 0.03945 0.03953 -0.33919 D21 -3.10873 0.00081 0.00000 0.04206 0.04196 -3.06677 D22 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D23 2.10000 -0.00037 0.00000 -0.00038 -0.00128 2.09872 D24 -2.14822 -0.00047 0.00000 -0.00896 -0.00918 -2.15740 D25 2.14820 0.00047 0.00000 0.00897 0.00919 2.15739 D26 -2.03498 0.00011 0.00000 0.00858 0.00790 -2.02707 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.10003 0.00037 0.00000 0.00039 0.00129 -2.09873 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 2.03495 -0.00011 0.00000 -0.00857 -0.00789 2.02706 D31 1.37826 -0.00856 0.00000 -0.10770 -0.10789 1.27036 D32 -1.45235 -0.00504 0.00000 -0.06546 -0.06553 -1.51788 D33 -0.34392 -0.00433 0.00000 -0.08426 -0.08428 -0.42819 D34 3.10867 -0.00081 0.00000 -0.04202 -0.04192 3.06675 D35 -3.07390 -0.00487 0.00000 -0.08166 -0.08186 3.12742 D36 0.37868 -0.00135 0.00000 -0.03943 -0.03950 0.33917 D37 -1.37960 0.00864 0.00000 0.11005 0.11019 -1.26941 D38 0.36872 0.00395 0.00000 0.07491 0.07495 0.44368 D39 3.14052 0.00260 0.00000 0.04331 0.04353 -3.09914 D40 1.45137 0.00516 0.00000 0.06782 0.06782 1.51919 D41 -3.08350 0.00048 0.00000 0.03267 0.03258 -3.05091 D42 -0.31170 -0.00088 0.00000 0.00107 0.00116 -0.31054 Item Value Threshold Converged? Maximum Force 0.008642 0.000450 NO RMS Force 0.003129 0.000300 NO Maximum Displacement 0.177573 0.001800 NO RMS Displacement 0.062408 0.001200 NO Predicted change in Energy=-8.325482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920810 -1.857583 1.878350 2 6 0 -0.407423 -0.580088 1.939639 3 6 0 -0.599457 0.318291 0.913611 4 6 0 0.773571 -0.552604 -0.598379 5 6 0 1.247078 -1.629509 0.117694 6 6 0 0.454994 -2.730230 0.363320 7 1 0 -0.732624 -2.561439 2.665319 8 1 0 0.405419 -0.398335 2.622288 9 1 0 2.101369 -1.474041 0.754698 10 1 0 -0.354389 -2.960227 -0.303812 11 1 0 0.820618 -3.546625 0.954899 12 1 0 -1.784616 -2.053052 1.271146 13 1 0 -0.186243 1.306877 0.961926 14 1 0 -1.443137 0.200853 0.259427 15 1 0 -0.032787 -0.693722 -1.293662 16 1 0 1.391007 0.306448 -0.774968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378157 0.000000 3 C 2.401752 1.377204 0.000000 4 C 3.272321 2.799471 2.220310 0.000000 5 C 2.802082 2.675470 2.799481 1.377204 0.000000 6 C 2.224784 2.802080 3.272333 2.401751 1.378157 7 H 1.072450 2.134976 3.373286 4.117738 3.358289 8 H 2.107542 1.076921 2.107820 3.245310 2.914991 9 H 3.247039 2.915008 3.245329 2.107821 1.076921 10 H 2.509679 3.271230 3.505832 2.675016 2.124424 11 H 2.595804 3.358295 4.117753 3.373284 2.134974 12 H 1.073809 2.124421 2.675014 3.505822 3.271239 13 H 3.375385 2.136698 1.072559 2.610262 3.374833 14 H 2.670374 2.122659 1.074032 2.493456 3.256926 15 H 3.493539 3.256915 2.493459 1.074032 2.122657 16 H 4.131298 3.374817 2.610247 1.072559 2.136700 6 7 8 9 10 6 C 0.000000 7 H 2.595790 0.000000 8 H 3.247019 2.444589 0.000000 9 H 2.107543 3.586700 2.742496 0.000000 10 H 1.073809 3.019575 3.962659 3.059402 0.000000 11 H 1.072450 2.511710 3.586685 2.444587 1.819027 12 H 2.509695 1.819028 3.059400 3.962682 2.312793 13 H 4.131313 4.261919 2.452471 3.606885 4.454048 14 H 3.493557 3.731408 3.059297 3.951466 3.390433 15 H 2.670371 4.433020 3.951448 3.059296 2.494048 16 H 3.375386 4.956830 3.606862 2.452475 3.733573 11 12 13 14 15 11 H 0.000000 12 H 3.019606 0.000000 13 H 4.956844 3.733569 0.000000 14 H 4.433042 2.494047 1.815647 0.000000 15 H 3.731404 3.390416 3.018878 2.280666 0.000000 16 H 4.261919 4.454033 2.550565 3.018857 1.815647 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112359 1.200863 -0.192547 2 6 0 1.337732 -0.000263 0.444493 3 6 0 1.110191 -1.200888 -0.190658 4 6 0 -1.110120 -1.200942 -0.190667 5 6 0 -1.337738 -0.000334 0.444488 6 6 0 -1.112425 1.200807 -0.192543 7 1 0 1.255792 2.129732 0.323958 8 1 0 1.371233 0.001343 1.520891 9 1 0 -1.371262 0.001265 1.520886 10 1 0 -1.156423 1.248692 -1.264381 11 1 0 -1.255918 2.129665 0.323966 12 1 0 1.156370 1.248741 -1.264384 13 1 0 1.275348 -2.132133 0.315196 14 1 0 1.140372 -1.245255 -1.263349 15 1 0 -1.140294 -1.245304 -1.263358 16 1 0 -1.275217 -2.132202 0.315179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5201317 3.7214855 2.3885455 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5994654075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000000 -0.000019 Ang= 0.01 deg. 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 canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598502568 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009132546 -0.001162969 -0.003359128 2 6 -0.011760113 0.001090124 0.002167918 3 6 0.007487103 -0.002506766 -0.003796857 4 6 -0.002652842 0.003926116 0.007369315 5 6 -0.000410436 -0.006108011 -0.010330294 6 6 -0.001246482 0.005419657 0.008068828 7 1 -0.000984501 0.000529065 0.000908119 8 1 -0.003691406 0.001667436 0.002208842 9 1 0.001800673 -0.001816092 -0.003839069 10 1 0.001063493 -0.000922374 -0.000753809 11 1 0.000789627 -0.000596401 -0.001045466 12 1 -0.000832021 0.000279450 0.001333486 13 1 0.000294486 0.000029009 0.000612135 14 1 -0.001272962 0.001105739 0.001717679 15 1 0.001683239 -0.000769217 -0.001537984 16 1 0.000599595 -0.000164768 0.000276283 ------------------------------------------------------------------- Cartesian Forces: Max 0.011760113 RMS 0.003814135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004842397 RMS 0.001826253 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 --- -0.21958 0.00608 0.01557 0.01669 0.02060 Eigenvalues --- 0.02454 0.03993 0.05167 0.05244 0.05971 Eigenvalues --- 0.06282 0.06565 0.06685 0.06813 0.06892 Eigenvalues --- 0.07992 0.08065 0.08117 0.08118 0.08704 Eigenvalues --- 0.09233 0.09498 0.14927 0.15031 0.15037 Eigenvalues --- 0.16119 0.18680 0.31806 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36368 0.38753 0.39284 0.40644 Eigenvalues --- 0.41439 0.490611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58117 -0.56461 0.18457 0.18456 -0.17681 R10 D17 D35 D20 D36 1 -0.17678 0.13711 -0.13704 0.13429 -0.13425 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06513 0.18457 -0.00092 -0.21958 2 R2 -0.57778 -0.56461 0.00000 0.00608 3 R3 0.00412 -0.00109 0.00000 0.01557 4 R4 0.00342 -0.00100 -0.01024 0.01669 5 R5 -0.06565 -0.17681 0.00000 0.02060 6 R6 0.00000 0.01973 0.00538 0.02454 7 R7 0.57517 0.58117 0.00000 0.03993 8 R8 -0.00422 -0.00242 0.00000 0.05167 9 R9 -0.00351 0.00096 0.00054 0.05244 10 R10 -0.06567 -0.17678 0.00000 0.05971 11 R11 -0.00351 0.00096 0.00000 0.06282 12 R12 -0.00423 -0.00242 0.00007 0.06565 13 R13 0.06511 0.18456 -0.00113 0.06685 14 R14 0.00000 0.01971 0.00078 0.06813 15 R15 0.00342 -0.00099 0.00000 0.06892 16 R16 0.00412 -0.00109 0.00000 0.07992 17 A1 0.10942 0.10492 -0.00009 0.08065 18 A2 -0.03412 -0.02632 0.00013 0.08117 19 A3 -0.01509 -0.02090 -0.00001 0.08118 20 A4 0.04275 0.00060 0.00000 0.08704 21 A5 0.00807 0.02503 0.00062 0.09233 22 A6 -0.01399 -0.00428 0.00028 0.09498 23 A7 -0.00039 -0.03965 0.00000 0.14927 24 A8 -0.01143 0.02132 0.00086 0.15031 25 A9 0.01137 0.01598 -0.00001 0.15037 26 A10 -0.10669 -0.09504 -0.00475 0.16119 27 A11 0.03627 0.02744 0.00000 0.18680 28 A12 0.01481 0.02207 0.00643 0.31806 29 A13 -0.04307 -0.02791 -0.00014 0.36029 30 A14 -0.01125 -0.00243 0.00000 0.36030 31 A15 0.01424 0.00163 -0.00001 0.36030 32 A16 -0.10676 -0.09511 -0.00012 0.36032 33 A17 -0.01116 -0.00234 0.00016 0.36057 34 A18 -0.04305 -0.02791 0.00001 0.36059 35 A19 0.01481 0.02207 0.00001 0.36059 36 A20 0.03626 0.02744 0.00025 0.36064 37 A21 0.01425 0.00163 0.00000 0.36368 38 A22 -0.00037 -0.03962 -0.00457 0.38753 39 A23 0.01136 0.01598 0.00000 0.39284 40 A24 -0.01143 0.02129 0.00032 0.40644 41 A25 0.10935 0.10483 0.00000 0.41439 42 A26 0.00817 0.02513 -0.00839 0.49061 43 A27 0.04276 0.00061 0.000001000.00000 44 A28 -0.01509 -0.02092 0.000001000.00000 45 A29 -0.03414 -0.02631 0.000001000.00000 46 A30 -0.01398 -0.00428 0.000001000.00000 47 D1 0.05554 0.05862 0.000001000.00000 48 D2 0.05475 0.06246 0.000001000.00000 49 D3 0.16796 0.11972 0.000001000.00000 50 D4 0.16718 0.12356 0.000001000.00000 51 D5 -0.01553 -0.02827 0.000001000.00000 52 D6 -0.01632 -0.02443 0.000001000.00000 53 D7 0.00001 0.00000 0.000001000.00000 54 D8 -0.00218 0.00075 0.000001000.00000 55 D9 0.00577 0.00073 0.000001000.00000 56 D10 -0.00578 -0.00074 0.000001000.00000 57 D11 -0.00797 0.00002 0.000001000.00000 58 D12 -0.00002 -0.00001 0.000001000.00000 59 D13 0.00220 -0.00074 0.000001000.00000 60 D14 0.00001 0.00001 0.000001000.00000 61 D15 0.00796 -0.00001 0.000001000.00000 62 D16 0.06051 0.04872 0.000001000.00000 63 D17 0.17211 0.13711 0.000001000.00000 64 D18 -0.01220 -0.00500 0.000001000.00000 65 D19 0.05686 0.04590 0.000001000.00000 66 D20 0.16846 0.13429 0.000001000.00000 67 D21 -0.01585 -0.00782 0.000001000.00000 68 D22 -0.00001 0.00000 0.000001000.00000 69 D23 -0.00113 0.00968 0.000001000.00000 70 D24 0.00665 0.00789 0.000001000.00000 71 D25 -0.00664 -0.00787 0.000001000.00000 72 D26 -0.00775 0.00181 0.000001000.00000 73 D27 0.00002 0.00001 0.000001000.00000 74 D28 0.00111 -0.00968 0.000001000.00000 75 D29 -0.00001 0.00000 0.000001000.00000 76 D30 0.00776 -0.00179 0.000001000.00000 77 D31 -0.06038 -0.04860 0.000001000.00000 78 D32 -0.05674 -0.04581 0.000001000.00000 79 D33 0.01226 0.00505 0.000001000.00000 80 D34 0.01590 0.00784 0.000001000.00000 81 D35 -0.17201 -0.13704 0.000001000.00000 82 D36 -0.16837 -0.13425 0.000001000.00000 83 D37 -0.05567 -0.05872 0.000001000.00000 84 D38 0.01547 0.02823 0.000001000.00000 85 D39 -0.16806 -0.11978 0.000001000.00000 86 D40 -0.05488 -0.06253 0.000001000.00000 87 D41 0.01626 0.02442 0.000001000.00000 88 D42 -0.16727 -0.12358 0.000001000.00000 RFO step: Lambda0=3.850318246D-06 Lambda=-6.05688672D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05275002 RMS(Int)= 0.00221980 Iteration 2 RMS(Cart)= 0.00311809 RMS(Int)= 0.00063972 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00063970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60434 -0.00209 0.00000 0.00126 0.00128 2.60562 R2 4.20423 0.00158 0.00000 -0.15547 -0.15537 4.04886 R3 2.02664 0.00015 0.00000 0.00114 0.00114 2.02778 R4 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R5 2.60254 -0.00053 0.00000 0.00710 0.00708 2.60961 R6 2.03509 -0.00110 0.00000 0.00123 0.00123 2.03631 R7 4.19578 0.00106 0.00000 -0.17135 -0.17146 4.02432 R8 2.02684 0.00017 0.00000 0.00070 0.00070 2.02755 R9 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R10 2.60254 -0.00053 0.00000 0.00710 0.00708 2.60962 R11 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R12 2.02684 0.00017 0.00000 0.00070 0.00070 2.02755 R13 2.60434 -0.00209 0.00000 0.00126 0.00128 2.60562 R14 2.03508 -0.00110 0.00000 0.00123 0.00123 2.03631 R15 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R16 2.02664 0.00015 0.00000 0.00114 0.00114 2.02778 A1 1.73504 0.00213 0.00000 0.05709 0.05630 1.79134 A2 2.10641 -0.00066 0.00000 -0.00720 -0.00984 2.09657 A3 2.08696 -0.00019 0.00000 -0.00841 -0.00846 2.07850 A4 1.70496 0.00241 0.00000 0.04163 0.04160 1.74656 A5 1.61180 -0.00236 0.00000 -0.02947 -0.02893 1.58286 A6 2.02264 -0.00004 0.00000 -0.01242 -0.01261 2.01004 A7 2.11718 0.00207 0.00000 -0.01007 -0.01058 2.10660 A8 2.05534 -0.00127 0.00000 0.00027 0.00021 2.05555 A9 2.05715 -0.00127 0.00000 -0.00058 -0.00063 2.05652 A10 1.73680 0.00214 0.00000 0.05986 0.05901 1.79581 A11 2.11060 -0.00080 0.00000 -0.01111 -0.01247 2.09813 A12 2.08516 -0.00031 0.00000 -0.00869 -0.00911 2.07606 A13 1.72538 0.00175 0.00000 0.01399 0.01440 1.73977 A14 1.59890 -0.00185 0.00000 -0.01265 -0.01219 1.58671 A15 2.01623 0.00026 0.00000 -0.00567 -0.00612 2.01011 A16 1.73681 0.00214 0.00000 0.05986 0.05901 1.79582 A17 1.59890 -0.00185 0.00000 -0.01268 -0.01222 1.58668 A18 1.72536 0.00175 0.00000 0.01401 0.01442 1.73978 A19 2.08516 -0.00031 0.00000 -0.00868 -0.00910 2.07606 A20 2.11061 -0.00080 0.00000 -0.01112 -0.01248 2.09813 A21 2.01623 0.00026 0.00000 -0.00567 -0.00612 2.01011 A22 2.11718 0.00207 0.00000 -0.01007 -0.01058 2.10660 A23 2.05715 -0.00127 0.00000 -0.00058 -0.00063 2.05653 A24 2.05534 -0.00127 0.00000 0.00027 0.00021 2.05555 A25 1.73505 0.00213 0.00000 0.05708 0.05629 1.79134 A26 1.61178 -0.00235 0.00000 -0.02944 -0.02890 1.58288 A27 1.70498 0.00241 0.00000 0.04162 0.04158 1.74656 A28 2.08697 -0.00019 0.00000 -0.00841 -0.00847 2.07850 A29 2.10641 -0.00066 0.00000 -0.00720 -0.00984 2.09657 A30 2.02264 -0.00004 0.00000 -0.01242 -0.01261 2.01003 D1 1.26943 -0.00484 0.00000 -0.10899 -0.10910 1.16033 D2 -1.51916 -0.00308 0.00000 -0.07592 -0.07588 -1.59504 D3 3.09914 -0.00075 0.00000 -0.02349 -0.02400 3.07514 D4 0.31055 0.00102 0.00000 0.00958 0.00922 0.31977 D5 -0.44368 -0.00330 0.00000 -0.10632 -0.10612 -0.54980 D6 3.05092 -0.00154 0.00000 -0.07324 -0.07290 2.97802 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.10309 0.00039 0.00000 0.00671 0.00756 -2.09553 D9 2.14646 0.00056 0.00000 0.01966 0.02138 2.16784 D10 -2.14647 -0.00056 0.00000 -0.01964 -0.02137 -2.16784 D11 2.03363 -0.00017 0.00000 -0.01294 -0.01382 2.01981 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10307 -0.00039 0.00000 -0.00669 -0.00754 2.09553 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.03365 0.00017 0.00000 0.01296 0.01383 -2.01981 D16 -1.27036 0.00484 0.00000 0.10752 0.10770 -1.16267 D17 -3.12743 0.00155 0.00000 0.05405 0.05455 -3.07288 D18 0.42818 0.00386 0.00000 0.12596 0.12573 0.55391 D19 1.51787 0.00308 0.00000 0.07458 0.07462 1.59249 D20 -0.33919 -0.00021 0.00000 0.02111 0.02147 -0.31772 D21 -3.06677 0.00210 0.00000 0.09302 0.09265 -2.97412 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 2.09872 -0.00043 0.00000 -0.00374 -0.00403 2.09469 D24 -2.15740 -0.00032 0.00000 -0.01038 -0.01111 -2.16851 D25 2.15739 0.00032 0.00000 0.01039 0.01112 2.16851 D26 -2.02707 -0.00011 0.00000 0.00665 0.00709 -2.01998 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.09873 0.00043 0.00000 0.00375 0.00404 -2.09469 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 2.02706 0.00011 0.00000 -0.00663 -0.00707 2.01998 D31 1.27036 -0.00484 0.00000 -0.10752 -0.10770 1.16266 D32 -1.51788 -0.00308 0.00000 -0.07457 -0.07462 -1.59250 D33 -0.42819 -0.00386 0.00000 -0.12593 -0.12570 -0.55389 D34 3.06675 -0.00210 0.00000 -0.09299 -0.09262 2.97413 D35 3.12742 -0.00155 0.00000 -0.05403 -0.05453 3.07288 D36 0.33917 0.00021 0.00000 -0.02108 -0.02145 0.31772 D37 -1.26941 0.00484 0.00000 0.10898 0.10909 -1.16032 D38 0.44368 0.00330 0.00000 0.10633 0.10614 0.54982 D39 -3.09914 0.00075 0.00000 0.02350 0.02401 -3.07513 D40 1.51919 0.00308 0.00000 0.07591 0.07586 1.59505 D41 -3.05091 0.00154 0.00000 0.07326 0.07292 -2.97800 D42 -0.31054 -0.00102 0.00000 -0.00957 -0.00922 -0.31976 Item Value Threshold Converged? Maximum Force 0.004842 0.000450 NO RMS Force 0.001826 0.000300 NO Maximum Displacement 0.202254 0.001800 NO RMS Displacement 0.052522 0.001200 NO Predicted change in Energy=-3.731275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887680 -1.870938 1.855760 2 6 0 -0.442908 -0.569430 1.952938 3 6 0 -0.567326 0.299588 0.886942 4 6 0 0.749598 -0.535715 -0.563258 5 6 0 1.255101 -1.646452 0.083079 6 6 0 0.437273 -2.711336 0.396712 7 1 0 -0.731593 -2.555412 2.667286 8 1 0 0.303624 -0.348195 2.697854 9 1 0 2.165387 -1.529090 0.647670 10 1 0 -0.392762 -2.938732 -0.245103 11 1 0 0.825425 -3.543005 0.952687 12 1 0 -1.733746 -2.088166 1.231597 13 1 0 -0.162259 1.291203 0.948591 14 1 0 -1.400713 0.187517 0.219774 15 1 0 -0.062683 -0.661173 -1.253669 16 1 0 1.377831 0.314349 -0.747365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378835 0.000000 3 C 2.398420 1.380948 0.000000 4 C 3.211721 2.784682 2.129578 0.000000 5 C 2.790036 2.745830 2.784691 1.380949 0.000000 6 C 2.142567 2.790039 3.211730 2.398420 1.378835 7 H 1.073053 2.130201 3.368625 4.087728 3.383975 8 H 2.108809 1.077570 2.111298 3.296803 3.070477 9 H 3.301145 3.070485 3.296822 2.111303 1.077570 10 H 2.408060 3.232257 3.434926 2.679683 2.119704 11 H 2.558530 3.383979 4.087738 3.368625 2.130200 12 H 1.073590 2.119705 2.679681 3.434911 3.232246 13 H 3.368728 2.132940 1.072931 2.540630 3.374587 14 H 2.678972 2.119957 1.073410 2.400009 3.230398 15 H 3.436961 3.230374 2.399988 1.073409 2.119959 16 H 4.084639 3.374580 2.540632 1.072931 2.132942 6 7 8 9 10 6 C 0.000000 7 H 2.558528 0.000000 8 H 3.301144 2.438117 0.000000 9 H 2.108806 3.677592 3.010636 0.000000 10 H 1.073590 2.956983 3.982064 3.054220 0.000000 11 H 1.073053 2.517835 3.677593 2.438111 1.812134 12 H 2.408049 1.812135 3.054224 3.982057 2.168489 13 H 4.084646 4.251412 2.442252 3.669134 4.401180 14 H 3.436983 3.736536 3.054936 3.980817 3.317455 15 H 2.678971 4.405619 3.980788 3.054942 2.512655 16 H 3.368729 4.934069 3.669117 2.442260 3.737620 11 12 13 14 15 11 H 0.000000 12 H 2.956976 0.000000 13 H 4.934076 3.737619 0.000000 14 H 4.405638 2.512654 1.811923 0.000000 15 H 3.736536 3.317426 2.944764 2.163708 0.000000 16 H 4.251413 4.401168 2.490459 2.944783 1.811924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071244 1.199111 -0.183473 2 6 0 1.372913 0.000325 0.427342 3 6 0 1.064830 -1.199300 -0.183398 4 6 0 -1.064748 -1.199365 -0.183397 5 6 0 -1.372917 0.000241 0.427339 6 6 0 -1.071322 1.199046 -0.183476 7 1 0 1.258848 2.125025 0.325380 8 1 0 1.505311 0.000979 1.496747 9 1 0 -1.505326 0.000894 1.496743 10 1 0 -1.084290 1.256448 -1.255452 11 1 0 -1.258987 2.124948 0.325377 12 1 0 1.084199 1.256514 -1.255449 13 1 0 1.245297 -2.126365 0.325682 14 1 0 1.081908 -1.256139 -1.255165 15 1 0 -1.081800 -1.256206 -1.255165 16 1 0 -1.245161 -2.126443 0.325679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573142 3.8028514 2.4155978 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6900103885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 0.000000 -0.000002 Ang= 0.02 deg. 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 canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602100086 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001993808 -0.000611205 0.001508201 2 6 -0.003503292 -0.000244627 0.000121202 3 6 0.004075090 0.000277742 -0.001728840 4 6 -0.000363516 0.003092397 0.003158652 5 6 -0.000840588 -0.001932735 -0.002811575 6 6 0.001442950 -0.000261773 0.002114737 7 1 -0.000556203 -0.000016675 0.000619214 8 1 -0.002233883 0.000539228 0.000233475 9 1 -0.000067254 -0.000834159 -0.002152836 10 1 0.001306914 -0.001094837 -0.001419591 11 1 0.000382659 -0.000612128 -0.000414654 12 1 -0.001420092 0.000634956 0.001583475 13 1 -0.001010502 0.000846301 0.000970773 14 1 -0.001801862 0.001400834 0.001601169 15 1 0.001605281 -0.000760393 -0.002150735 16 1 0.000990490 -0.000422927 -0.001232667 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075090 RMS 0.001581823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004105228 RMS 0.001125662 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 --- -0.21933 0.00603 0.01450 0.01631 0.02078 Eigenvalues --- 0.02520 0.04138 0.04964 0.05252 0.06226 Eigenvalues --- 0.06269 0.06393 0.06600 0.06641 0.07007 Eigenvalues --- 0.07927 0.08189 0.08283 0.08286 0.08679 Eigenvalues --- 0.09691 0.09894 0.14849 0.14872 0.15779 Eigenvalues --- 0.16238 0.19092 0.31531 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36057 0.36059 0.36059 Eigenvalues --- 0.36065 0.36368 0.38689 0.39296 0.40588 Eigenvalues --- 0.41481 0.489381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58960 -0.56419 0.18370 0.18369 -0.17617 R10 D17 D35 D20 D36 1 -0.17615 0.13255 -0.13248 0.13125 -0.13121 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06478 0.18370 -0.00157 -0.21933 2 R2 -0.57918 -0.56419 0.00000 0.00603 3 R3 0.00415 -0.00112 0.00000 0.01450 4 R4 0.00344 -0.00099 0.00298 0.01631 5 R5 -0.06500 -0.17617 0.00000 0.02078 6 R6 0.00000 0.01970 0.00103 0.02520 7 R7 0.57713 0.58960 0.00000 0.04138 8 R8 -0.00420 -0.00243 -0.00012 0.04964 9 R9 -0.00349 0.00098 0.00000 0.05252 10 R10 -0.06502 -0.17615 0.00083 0.06226 11 R11 -0.00349 0.00099 -0.00001 0.06269 12 R12 -0.00420 -0.00243 0.00000 0.06393 13 R13 0.06476 0.18369 0.00000 0.06600 14 R14 0.00000 0.01968 -0.00015 0.06641 15 R15 0.00344 -0.00099 -0.00363 0.07007 16 R16 0.00415 -0.00112 0.00000 0.07927 17 A1 0.10877 0.10292 0.00064 0.08189 18 A2 -0.04277 -0.03215 -0.00213 0.08283 19 A3 -0.01772 -0.02278 0.00005 0.08286 20 A4 0.04432 0.00111 0.00000 0.08679 21 A5 0.00899 0.02547 0.00076 0.09691 22 A6 -0.01631 -0.00636 0.00168 0.09894 23 A7 -0.00017 -0.03709 -0.00018 0.14849 24 A8 -0.01044 0.02063 0.00000 0.14872 25 A9 0.01033 0.01430 0.00000 0.15779 26 A10 -0.10729 -0.09268 -0.00018 0.16238 27 A11 0.04260 0.03143 0.00000 0.19092 28 A12 0.01830 0.02495 0.00601 0.31531 29 A13 -0.04460 -0.03166 0.00051 0.36029 30 A14 -0.01060 -0.00292 0.00000 0.36030 31 A15 0.01636 0.00435 0.00006 0.36030 32 A16 -0.10736 -0.09275 0.00003 0.36032 33 A17 -0.01050 -0.00283 0.00023 0.36057 34 A18 -0.04458 -0.03166 0.00002 0.36059 35 A19 0.01829 0.02495 0.00002 0.36059 36 A20 0.04258 0.03144 0.00068 0.36065 37 A21 0.01637 0.00435 0.00000 0.36368 38 A22 -0.00014 -0.03706 -0.00530 0.38689 39 A23 0.01032 0.01431 0.00000 0.39296 40 A24 -0.01045 0.02060 0.00216 0.40588 41 A25 0.10870 0.10283 0.00000 0.41481 42 A26 0.00909 0.02557 -0.00268 0.48938 43 A27 0.04434 0.00112 0.000001000.00000 44 A28 -0.01772 -0.02280 0.000001000.00000 45 A29 -0.04279 -0.03214 0.000001000.00000 46 A30 -0.01631 -0.00636 0.000001000.00000 47 D1 0.05498 0.05941 0.000001000.00000 48 D2 0.05354 0.06206 0.000001000.00000 49 D3 0.16660 0.11815 0.000001000.00000 50 D4 0.16516 0.12080 0.000001000.00000 51 D5 -0.01480 -0.02487 0.000001000.00000 52 D6 -0.01625 -0.02222 0.000001000.00000 53 D7 0.00002 0.00001 0.000001000.00000 54 D8 0.00031 0.00202 0.000001000.00000 55 D9 0.01072 0.00321 0.000001000.00000 56 D10 -0.01072 -0.00321 0.000001000.00000 57 D11 -0.01043 -0.00120 0.000001000.00000 58 D12 -0.00002 -0.00001 0.000001000.00000 59 D13 -0.00029 -0.00200 0.000001000.00000 60 D14 0.00001 0.00001 0.000001000.00000 61 D15 0.01041 0.00120 0.000001000.00000 62 D16 0.05785 0.04263 0.000001000.00000 63 D17 0.16904 0.13255 0.000001000.00000 64 D18 -0.01257 -0.00796 0.000001000.00000 65 D19 0.05484 0.04132 0.000001000.00000 66 D20 0.16602 0.13125 0.000001000.00000 67 D21 -0.01558 -0.00926 0.000001000.00000 68 D22 -0.00002 -0.00001 0.000001000.00000 69 D23 -0.00009 0.01112 0.000001000.00000 70 D24 0.01007 0.01183 0.000001000.00000 71 D25 -0.01006 -0.01182 0.000001000.00000 72 D26 -0.01014 -0.00070 0.000001000.00000 73 D27 0.00002 0.00002 0.000001000.00000 74 D28 0.00007 -0.01112 0.000001000.00000 75 D29 -0.00001 0.00000 0.000001000.00000 76 D30 0.01015 0.00072 0.000001000.00000 77 D31 -0.05772 -0.04251 0.000001000.00000 78 D32 -0.05472 -0.04123 0.000001000.00000 79 D33 0.01263 0.00801 0.000001000.00000 80 D34 0.01564 0.00929 0.000001000.00000 81 D35 -0.16894 -0.13248 0.000001000.00000 82 D36 -0.16594 -0.13121 0.000001000.00000 83 D37 -0.05511 -0.05951 0.000001000.00000 84 D38 0.01474 0.02483 0.000001000.00000 85 D39 -0.16670 -0.11820 0.000001000.00000 86 D40 -0.05366 -0.06213 0.000001000.00000 87 D41 0.01619 0.02221 0.000001000.00000 88 D42 -0.16525 -0.12082 0.000001000.00000 RFO step: Lambda0=1.122045202D-05 Lambda=-1.05587272D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01535586 RMS(Int)= 0.00025907 Iteration 2 RMS(Cart)= 0.00023851 RMS(Int)= 0.00016841 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60562 0.00062 0.00000 0.00599 0.00599 2.61162 R2 4.04886 0.00411 0.00000 -0.03082 -0.03081 4.01805 R3 2.02778 0.00040 0.00000 0.00154 0.00154 2.02932 R4 2.02879 0.00007 0.00000 0.00035 0.00035 2.02914 R5 2.60961 0.00152 0.00000 0.00688 0.00688 2.61649 R6 2.03631 -0.00128 0.00000 -0.00064 -0.00064 2.03567 R7 4.02432 0.00310 0.00000 -0.02271 -0.02272 4.00160 R8 2.02755 0.00046 0.00000 0.00166 0.00166 2.02920 R9 2.02845 0.00026 0.00000 0.00090 0.00090 2.02935 R10 2.60962 0.00152 0.00000 0.00688 0.00687 2.61649 R11 2.02845 0.00026 0.00000 0.00090 0.00090 2.02935 R12 2.02755 0.00046 0.00000 0.00166 0.00166 2.02920 R13 2.60562 0.00062 0.00000 0.00599 0.00600 2.61162 R14 2.03631 -0.00128 0.00000 -0.00064 -0.00064 2.03567 R15 2.02879 0.00007 0.00000 0.00035 0.00035 2.02914 R16 2.02778 0.00040 0.00000 0.00154 0.00154 2.02932 A1 1.79134 -0.00025 0.00000 0.01108 0.01098 1.80232 A2 2.09657 -0.00010 0.00000 -0.00402 -0.00434 2.09222 A3 2.07850 -0.00040 0.00000 -0.00741 -0.00774 2.07076 A4 1.74656 0.00109 0.00000 0.01571 0.01578 1.76234 A5 1.58286 0.00075 0.00000 0.01801 0.01808 1.60094 A6 2.01004 -0.00022 0.00000 -0.00958 -0.01000 2.00003 A7 2.10660 0.00300 0.00000 0.00500 0.00493 2.11153 A8 2.05555 -0.00137 0.00000 -0.00104 -0.00101 2.05454 A9 2.05652 -0.00159 0.00000 -0.00268 -0.00265 2.05387 A10 1.79581 -0.00013 0.00000 0.00939 0.00929 1.80511 A11 2.09813 -0.00046 0.00000 -0.00786 -0.00818 2.08995 A12 2.07606 -0.00042 0.00000 -0.00628 -0.00673 2.06932 A13 1.73977 0.00156 0.00000 0.01475 0.01488 1.75465 A14 1.58671 0.00103 0.00000 0.02645 0.02650 1.61320 A15 2.01011 -0.00025 0.00000 -0.00930 -0.00987 2.00024 A16 1.79582 -0.00014 0.00000 0.00939 0.00929 1.80511 A17 1.58668 0.00103 0.00000 0.02646 0.02651 1.61319 A18 1.73978 0.00156 0.00000 0.01476 0.01488 1.75466 A19 2.07606 -0.00042 0.00000 -0.00628 -0.00673 2.06932 A20 2.09813 -0.00046 0.00000 -0.00786 -0.00818 2.08995 A21 2.01011 -0.00025 0.00000 -0.00930 -0.00987 2.00024 A22 2.10660 0.00300 0.00000 0.00500 0.00493 2.11153 A23 2.05653 -0.00159 0.00000 -0.00268 -0.00265 2.05387 A24 2.05555 -0.00137 0.00000 -0.00103 -0.00101 2.05454 A25 1.79134 -0.00025 0.00000 0.01108 0.01098 1.80231 A26 1.58288 0.00075 0.00000 0.01801 0.01807 1.60095 A27 1.74656 0.00109 0.00000 0.01571 0.01578 1.76234 A28 2.07850 -0.00040 0.00000 -0.00740 -0.00774 2.07076 A29 2.09657 -0.00010 0.00000 -0.00402 -0.00434 2.09222 A30 2.01003 -0.00022 0.00000 -0.00958 -0.01000 2.00003 D1 1.16033 -0.00115 0.00000 -0.02267 -0.02274 1.13759 D2 -1.59504 -0.00086 0.00000 -0.02574 -0.02577 -1.62081 D3 3.07514 -0.00002 0.00000 0.00272 0.00259 3.07773 D4 0.31977 0.00027 0.00000 -0.00034 -0.00044 0.31933 D5 -0.54980 -0.00176 0.00000 -0.04831 -0.04821 -0.59801 D6 2.97802 -0.00148 0.00000 -0.05138 -0.05125 2.92677 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -2.09553 0.00025 0.00000 0.00129 0.00129 -2.09424 D9 2.16784 0.00022 0.00000 0.00586 0.00585 2.17369 D10 -2.16784 -0.00022 0.00000 -0.00584 -0.00584 -2.17368 D11 2.01981 0.00003 0.00000 -0.00456 -0.00455 2.01526 D12 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D13 2.09553 -0.00025 0.00000 -0.00127 -0.00128 2.09425 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D15 -2.01981 -0.00003 0.00000 0.00457 0.00456 -2.01525 D16 -1.16267 0.00110 0.00000 0.02358 0.02363 -1.13903 D17 -3.07288 -0.00054 0.00000 0.00224 0.00240 -3.07047 D18 0.55391 0.00211 0.00000 0.05852 0.05840 0.61231 D19 1.59249 0.00086 0.00000 0.02700 0.02702 1.61951 D20 -0.31772 -0.00078 0.00000 0.00566 0.00579 -0.31193 D21 -2.97412 0.00187 0.00000 0.06194 0.06179 -2.91233 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.09469 -0.00017 0.00000 0.00215 0.00217 2.09687 D24 -2.16851 -0.00007 0.00000 -0.00064 -0.00055 -2.16907 D25 2.16851 0.00007 0.00000 0.00065 0.00056 2.16908 D26 -2.01998 -0.00011 0.00000 0.00280 0.00273 -2.01725 D27 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.09469 0.00017 0.00000 -0.00214 -0.00217 -2.09686 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01998 0.00011 0.00000 -0.00278 -0.00272 2.01726 D31 1.16266 -0.00110 0.00000 -0.02358 -0.02363 1.13903 D32 -1.59250 -0.00086 0.00000 -0.02700 -0.02701 -1.61951 D33 -0.55389 -0.00211 0.00000 -0.05853 -0.05841 -0.61231 D34 2.97413 -0.00187 0.00000 -0.06195 -0.06179 2.91234 D35 3.07288 0.00054 0.00000 -0.00224 -0.00240 3.07048 D36 0.31772 0.00078 0.00000 -0.00565 -0.00578 0.31194 D37 -1.16032 0.00115 0.00000 0.02266 0.02272 -1.13760 D38 0.54982 0.00176 0.00000 0.04830 0.04820 0.59801 D39 -3.07513 0.00002 0.00000 -0.00273 -0.00260 -3.07773 D40 1.59505 0.00086 0.00000 0.02572 0.02575 1.62080 D41 -2.97800 0.00147 0.00000 0.05136 0.05123 -2.92677 D42 -0.31976 -0.00027 0.00000 0.00033 0.00043 -0.31933 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.060835 0.001800 NO RMS Displacement 0.015380 0.001200 NO Predicted change in Energy=-5.370962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881072 -1.878137 1.853936 2 6 0 -0.452909 -0.567923 1.953748 3 6 0 -0.562393 0.301320 0.881595 4 6 0 0.747100 -0.529262 -0.560419 5 6 0 1.254160 -1.650690 0.073910 6 6 0 0.433792 -2.712136 0.405984 7 1 0 -0.734196 -2.553001 2.676236 8 1 0 0.272576 -0.334529 2.715076 9 1 0 2.179212 -1.543888 0.615477 10 1 0 -0.384711 -2.953642 -0.245719 11 1 0 0.833510 -3.547381 0.949843 12 1 0 -1.739606 -2.094258 1.246318 13 1 0 -0.164077 1.295516 0.958940 14 1 0 -1.411416 0.209193 0.230515 15 1 0 -0.045623 -0.657095 -1.273498 16 1 0 1.388221 0.310926 -0.750446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382008 0.000000 3 C 2.407704 1.384588 0.000000 4 C 3.209285 2.786135 2.117555 0.000000 5 C 2.789165 2.760482 2.786138 1.384587 0.000000 6 C 2.126261 2.789168 3.209285 2.407703 1.382008 7 H 1.073867 2.131114 3.376004 4.094592 3.397032 8 H 2.110732 1.077229 2.112613 3.315413 3.109911 9 H 3.318259 3.109910 3.315420 2.112615 1.077229 10 H 2.410734 3.245607 3.449230 2.694002 2.117958 11 H 2.558037 3.397038 4.094595 3.376003 2.131113 12 H 1.073773 2.117958 2.694003 3.449234 3.245602 13 H 3.374488 2.132011 1.073808 2.543327 3.387448 14 H 2.696981 2.119476 1.073887 2.414556 3.254072 15 H 3.459734 3.254067 2.414547 1.073887 2.119475 16 H 4.089558 3.387447 2.543332 1.073808 2.132011 6 7 8 9 10 6 C 0.000000 7 H 2.558039 0.000000 8 H 3.318270 2.436538 0.000000 9 H 2.110731 3.708501 3.083200 0.000000 10 H 1.073773 2.969928 4.007255 3.050044 0.000000 11 H 1.073867 2.535138 3.708519 2.436535 1.807196 12 H 2.410725 1.807196 3.050045 4.007244 2.190995 13 H 4.089558 4.252673 2.435514 3.697457 4.422129 14 H 3.459732 3.750986 3.050329 4.014237 3.359233 15 H 2.696978 4.434973 4.014228 3.050331 2.538786 16 H 3.374487 4.944580 3.697447 2.435518 3.749058 11 12 13 14 15 11 H 0.000000 12 H 2.969914 0.000000 13 H 4.944585 3.749060 0.000000 14 H 4.434972 2.538790 1.807361 0.000000 15 H 3.750983 3.359240 2.968249 2.208597 0.000000 16 H 4.252672 4.422135 2.510188 2.968265 1.807361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063123 1.203710 -0.180638 2 6 0 1.380241 0.000651 0.421051 3 6 0 1.058785 -1.203989 -0.181104 4 6 0 -1.058770 -1.204003 -0.181096 5 6 0 -1.380241 0.000637 0.421052 6 6 0 -1.063138 1.203696 -0.180647 7 1 0 1.267554 2.126776 0.328625 8 1 0 1.541602 0.000322 1.486126 9 1 0 -1.541599 0.000316 1.486128 10 1 0 -1.095507 1.267720 -1.252021 11 1 0 -1.267584 2.126761 0.328610 12 1 0 1.095488 1.267743 -1.252012 13 1 0 1.255106 -2.125876 0.333334 14 1 0 1.104308 -1.271032 -1.251928 15 1 0 -1.104289 -1.271051 -1.251920 16 1 0 -1.255082 -2.125889 0.333346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399684 3.8037323 2.4051994 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3682028191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000146 -0.000001 0.000013 Ang= 0.02 deg. 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 canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602654286 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320346 0.002247122 0.002518436 2 6 -0.002255514 -0.000459434 -0.000529875 3 6 0.001498466 -0.000334335 0.001090083 4 6 0.001107700 -0.000086731 0.001519380 5 6 -0.001199815 -0.001129722 -0.001692538 6 6 0.003136574 0.000054695 -0.001287277 7 1 0.000314403 0.000152635 0.000176467 8 1 -0.000734443 -0.000123585 -0.000456874 9 1 -0.000617330 -0.000197409 -0.000586015 10 1 -0.000382890 -0.000122191 -0.000225942 11 1 0.000296541 0.000163906 0.000196079 12 1 -0.000340006 -0.000149536 -0.000273274 13 1 -0.000371966 0.000262480 0.000639549 14 1 -0.000202624 -0.000065457 -0.000508255 15 1 -0.000507075 0.000127683 -0.000173085 16 1 0.000578325 -0.000340122 -0.000406858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003136574 RMS 0.000971883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002827272 RMS 0.000611275 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 --- -0.21898 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 0.08279 0.08654 Eigenvalues --- 0.09836 0.10030 0.14878 0.14904 0.15927 Eigenvalues --- 0.16296 0.19192 0.31261 0.36027 0.36030 Eigenvalues --- 0.36030 0.36033 0.36057 0.36059 0.36059 Eigenvalues --- 0.36065 0.36368 0.38573 0.39287 0.40574 Eigenvalues --- 0.41516 0.488621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.59826 -0.55743 0.18274 0.18273 -0.17707 R10 D17 D35 D20 D36 1 -0.17705 0.13025 -0.13019 0.12814 -0.12810 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06465 0.18274 -0.00189 -0.21898 2 R2 -0.57944 -0.55743 0.00000 0.00603 3 R3 0.00416 -0.00134 0.00000 0.01426 4 R4 0.00345 -0.00108 -0.00039 0.01690 5 R5 -0.06473 -0.17707 0.00000 0.02072 6 R6 0.00000 0.01961 0.00036 0.02478 7 R7 0.57846 0.59826 0.00000 0.04188 8 R8 -0.00418 -0.00266 0.00022 0.04877 9 R9 -0.00348 0.00084 0.00000 0.05337 10 R10 -0.06474 -0.17705 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 0.06463 0.18273 0.00000 0.06669 14 R14 0.00000 0.01959 0.00006 0.06736 15 R15 0.00345 -0.00108 0.00016 0.07135 16 R16 0.00416 -0.00134 0.00000 0.07904 17 A1 0.10827 0.10029 -0.00010 0.08168 18 A2 -0.04594 -0.03351 0.00000 0.08261 19 A3 -0.02072 -0.02364 -0.00023 0.08279 20 A4 0.04532 -0.00150 0.00000 0.08654 21 A5 0.00954 0.02180 -0.00035 0.09836 22 A6 -0.01855 -0.00582 -0.00012 0.10030 23 A7 -0.00003 -0.03676 -0.00001 0.14878 24 A8 -0.01013 0.02042 0.00000 0.14904 25 A9 0.01005 0.01394 0.00000 0.15927 26 A10 -0.10761 -0.09426 -0.00108 0.16296 27 A11 0.04566 0.03545 0.00000 0.19192 28 A12 0.02189 0.02901 0.00219 0.31261 29 A13 -0.04582 -0.03578 0.00084 0.36027 30 A14 -0.01016 -0.00827 0.00001 0.36030 31 A15 0.01901 0.00883 0.00002 0.36030 32 A16 -0.10768 -0.09433 0.00054 0.36033 33 A17 -0.01007 -0.00818 -0.00001 0.36057 34 A18 -0.04580 -0.03578 0.00000 0.36059 35 A19 0.02189 0.02901 0.00000 0.36059 36 A20 0.04564 0.03545 -0.00005 0.36065 37 A21 0.01902 0.00883 0.00000 0.36368 38 A22 0.00000 -0.03672 -0.00148 0.38573 39 A23 0.01004 0.01394 0.00000 0.39287 40 A24 -0.01015 0.02039 0.00033 0.40574 41 A25 0.10820 0.10021 0.00000 0.41516 42 A26 0.00964 0.02190 -0.00440 0.48862 43 A27 0.04534 -0.00149 0.000001000.00000 44 A28 -0.02072 -0.02366 0.000001000.00000 45 A29 -0.04596 -0.03350 0.000001000.00000 46 A30 -0.01855 -0.00583 0.000001000.00000 47 D1 0.05478 0.06354 0.000001000.00000 48 D2 0.05299 0.06703 0.000001000.00000 49 D3 0.16606 0.11669 0.000001000.00000 50 D4 0.16426 0.12018 0.000001000.00000 51 D5 -0.01391 -0.01399 0.000001000.00000 52 D6 -0.01571 -0.01050 0.000001000.00000 53 D7 0.00002 0.00001 0.000001000.00000 54 D8 0.00032 0.00118 0.000001000.00000 55 D9 0.01144 0.00233 0.000001000.00000 56 D10 -0.01145 -0.00234 0.000001000.00000 57 D11 -0.01115 -0.00116 0.000001000.00000 58 D12 -0.00002 -0.00001 0.000001000.00000 59 D13 -0.00029 -0.00117 0.000001000.00000 60 D14 0.00001 0.00001 0.000001000.00000 61 D15 0.01113 0.00115 0.000001000.00000 62 D16 0.05615 0.03637 0.000001000.00000 63 D17 0.16708 0.13025 0.000001000.00000 64 D18 -0.01268 -0.01981 0.000001000.00000 65 D19 0.05368 0.03426 0.000001000.00000 66 D20 0.16461 0.12814 0.000001000.00000 67 D21 -0.01516 -0.02192 0.000001000.00000 68 D22 -0.00002 -0.00001 0.000001000.00000 69 D23 -0.00038 0.01014 0.000001000.00000 70 D24 0.01062 0.01248 0.000001000.00000 71 D25 -0.01062 -0.01248 0.000001000.00000 72 D26 -0.01098 -0.00232 0.000001000.00000 73 D27 0.00002 0.00001 0.000001000.00000 74 D28 0.00035 -0.01015 0.000001000.00000 75 D29 -0.00001 0.00000 0.000001000.00000 76 D30 0.01100 0.00234 0.000001000.00000 77 D31 -0.05602 -0.03625 0.000001000.00000 78 D32 -0.05356 -0.03417 0.000001000.00000 79 D33 0.01274 0.01986 0.000001000.00000 80 D34 0.01521 0.02195 0.000001000.00000 81 D35 -0.16699 -0.13019 0.000001000.00000 82 D36 -0.16452 -0.12810 0.000001000.00000 83 D37 -0.05491 -0.06364 0.000001000.00000 84 D38 0.01385 0.01395 0.000001000.00000 85 D39 -0.16615 -0.11674 0.000001000.00000 86 D40 -0.05311 -0.06710 0.000001000.00000 87 D41 0.01565 0.01050 0.000001000.00000 88 D42 -0.16435 -0.12020 0.000001000.00000 RFO step: Lambda0=1.636550646D-05 Lambda=-9.09518458D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00433081 RMS(Int)= 0.00001619 Iteration 2 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61162 -0.00155 0.00000 -0.00013 -0.00013 2.61148 R2 4.01805 0.00283 0.00000 -0.00747 -0.00747 4.01058 R3 2.02932 0.00008 0.00000 0.00033 0.00033 2.02964 R4 2.02914 0.00046 0.00000 0.00145 0.00145 2.03058 R5 2.61649 -0.00086 0.00000 -0.00279 -0.00279 2.61370 R6 2.03567 -0.00084 0.00000 -0.00099 -0.00099 2.03468 R7 4.00160 0.00107 0.00000 0.00483 0.00484 4.00644 R8 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R9 2.02935 0.00047 0.00000 0.00150 0.00150 2.03085 R10 2.61649 -0.00086 0.00000 -0.00279 -0.00279 2.61370 R11 2.02935 0.00047 0.00000 0.00150 0.00150 2.03085 R12 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R13 2.61162 -0.00155 0.00000 -0.00013 -0.00013 2.61148 R14 2.03567 -0.00084 0.00000 -0.00099 -0.00099 2.03468 R15 2.02914 0.00046 0.00000 0.00144 0.00144 2.03058 R16 2.02932 0.00008 0.00000 0.00033 0.00033 2.02964 A1 1.80232 -0.00002 0.00000 0.00496 0.00495 1.80727 A2 2.09222 -0.00025 0.00000 -0.00360 -0.00362 2.08861 A3 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A4 1.76234 0.00050 0.00000 0.00271 0.00273 1.76507 A5 1.60094 -0.00051 0.00000 -0.00047 -0.00047 1.60047 A6 2.00003 0.00013 0.00000 -0.00037 -0.00037 1.99966 A7 2.11153 0.00126 0.00000 0.00136 0.00134 2.11287 A8 2.05454 -0.00061 0.00000 -0.00141 -0.00141 2.05313 A9 2.05387 -0.00073 0.00000 -0.00204 -0.00205 2.05182 A10 1.80511 0.00026 0.00000 0.00278 0.00277 1.80787 A11 2.08995 -0.00044 0.00000 -0.00319 -0.00320 2.08675 A12 2.06932 0.00018 0.00000 0.00179 0.00180 2.07112 A13 1.75465 0.00078 0.00000 0.00344 0.00345 1.75810 A14 1.61320 -0.00067 0.00000 -0.00316 -0.00315 1.61005 A15 2.00024 0.00007 0.00000 -0.00020 -0.00020 2.00004 A16 1.80511 0.00026 0.00000 0.00278 0.00277 1.80787 A17 1.61319 -0.00067 0.00000 -0.00315 -0.00314 1.61005 A18 1.75466 0.00078 0.00000 0.00344 0.00345 1.75810 A19 2.06932 0.00018 0.00000 0.00179 0.00180 2.07112 A20 2.08995 -0.00044 0.00000 -0.00319 -0.00320 2.08675 A21 2.00024 0.00007 0.00000 -0.00020 -0.00020 2.00004 A22 2.11153 0.00126 0.00000 0.00136 0.00135 2.11287 A23 2.05387 -0.00073 0.00000 -0.00205 -0.00205 2.05182 A24 2.05454 -0.00061 0.00000 -0.00141 -0.00141 2.05313 A25 1.80231 -0.00002 0.00000 0.00496 0.00495 1.80726 A26 1.60095 -0.00051 0.00000 -0.00047 -0.00047 1.60048 A27 1.76234 0.00050 0.00000 0.00271 0.00273 1.76507 A28 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A29 2.09222 -0.00025 0.00000 -0.00360 -0.00362 2.08861 A30 2.00003 0.00013 0.00000 -0.00037 -0.00037 1.99966 D1 1.13759 -0.00100 0.00000 -0.00813 -0.00813 1.12946 D2 -1.62081 -0.00060 0.00000 -0.00157 -0.00157 -1.62238 D3 3.07773 -0.00050 0.00000 -0.00295 -0.00296 3.07476 D4 0.31933 -0.00010 0.00000 0.00361 0.00360 0.32293 D5 -0.59801 -0.00042 0.00000 -0.01061 -0.01061 -0.60862 D6 2.92677 -0.00002 0.00000 -0.00405 -0.00405 2.92273 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.09424 0.00000 0.00000 -0.00100 -0.00100 -2.09523 D9 2.17369 -0.00007 0.00000 -0.00086 -0.00085 2.17284 D10 -2.17368 0.00007 0.00000 0.00086 0.00085 -2.17282 D11 2.01526 0.00007 0.00000 -0.00014 -0.00014 2.01512 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 2.09425 0.00000 0.00000 0.00100 0.00100 2.09525 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.01525 -0.00007 0.00000 0.00015 0.00015 -2.01510 D16 -1.13903 0.00085 0.00000 0.00925 0.00925 -1.12978 D17 -3.07047 -0.00009 0.00000 0.00453 0.00453 -3.06594 D18 0.61231 0.00028 0.00000 0.00778 0.00778 0.62009 D19 1.61951 0.00048 0.00000 0.00283 0.00283 1.62234 D20 -0.31193 -0.00047 0.00000 -0.00189 -0.00189 -0.31382 D21 -2.91233 -0.00010 0.00000 0.00136 0.00135 -2.91098 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.09687 0.00004 0.00000 0.00145 0.00145 2.09831 D24 -2.16907 0.00006 0.00000 0.00100 0.00100 -2.16807 D25 2.16908 -0.00006 0.00000 -0.00100 -0.00099 2.16808 D26 -2.01725 -0.00002 0.00000 0.00045 0.00045 -2.01680 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.09686 -0.00004 0.00000 -0.00145 -0.00144 -2.09830 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.01726 0.00002 0.00000 -0.00045 -0.00045 2.01681 D31 1.13903 -0.00085 0.00000 -0.00925 -0.00925 1.12978 D32 -1.61951 -0.00048 0.00000 -0.00283 -0.00283 -1.62234 D33 -0.61231 -0.00028 0.00000 -0.00778 -0.00778 -0.62009 D34 2.91234 0.00010 0.00000 -0.00136 -0.00136 2.91098 D35 3.07048 0.00009 0.00000 -0.00453 -0.00454 3.06594 D36 0.31194 0.00047 0.00000 0.00189 0.00189 0.31383 D37 -1.13760 0.00100 0.00000 0.00812 0.00813 -1.12947 D38 0.59801 0.00042 0.00000 0.01060 0.01060 0.60861 D39 -3.07773 0.00050 0.00000 0.00295 0.00296 -3.07477 D40 1.62080 0.00060 0.00000 0.00157 0.00156 1.62236 D41 -2.92677 0.00002 0.00000 0.00404 0.00404 -2.92273 D42 -0.31933 0.00010 0.00000 -0.00361 -0.00360 -0.32293 Item Value Threshold Converged? Maximum Force 0.002827 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.016101 0.001800 NO RMS Displacement 0.004334 0.001200 NO Predicted change in Energy=-3.736422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879504 -1.878797 1.852838 2 6 0 -0.458488 -0.566503 1.954704 3 6 0 -0.562758 0.301576 0.882994 4 6 0 0.748316 -0.530010 -0.560763 5 6 0 1.254341 -1.652924 0.068522 6 6 0 0.432914 -2.711247 0.407575 7 1 0 -0.731778 -2.550094 2.678126 8 1 0 0.264090 -0.331612 2.717594 9 1 0 2.180749 -1.547329 0.606957 10 1 0 -0.386823 -2.956252 -0.242529 11 1 0 0.837077 -3.545208 0.950460 12 1 0 -1.738682 -2.098796 1.246170 13 1 0 -0.164641 1.295706 0.965615 14 1 0 -1.409641 0.211975 0.227484 15 1 0 -0.046404 -0.652689 -1.273716 16 1 0 1.393802 0.307219 -0.750535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381937 0.000000 3 C 2.407272 1.383111 0.000000 4 C 3.208504 2.790212 2.120114 0.000000 5 C 2.790717 2.769798 2.790212 1.383112 0.000000 6 C 2.122309 2.790723 3.208503 2.407271 1.381936 7 H 1.074040 2.129005 3.373884 4.094120 3.399943 8 H 2.109359 1.076705 2.109589 3.319859 3.121546 9 H 3.320729 3.121540 3.319861 2.109590 1.076705 10 H 2.407115 3.247133 3.451261 2.697493 2.118688 11 H 2.556924 3.399953 4.094123 3.373885 2.129005 12 H 1.074538 2.118689 2.697496 3.451269 3.247129 13 H 3.372783 2.128958 1.074065 2.548834 3.393037 14 H 2.700769 2.119908 1.074678 2.414261 3.255752 15 H 3.460164 3.255754 2.414258 1.074678 2.119908 16 H 4.089516 3.393035 2.548838 1.074065 2.128958 6 7 8 9 10 6 C 0.000000 7 H 2.556927 0.000000 8 H 3.320746 2.432072 0.000000 9 H 2.109357 3.711885 3.099410 0.000000 10 H 1.074538 2.968869 4.009333 3.049445 0.000000 11 H 1.074041 2.537003 3.711910 2.432071 1.807768 12 H 2.407107 1.807768 3.049447 4.009320 2.186087 13 H 4.089517 4.247883 2.429281 3.703017 4.425847 14 H 3.460155 3.754221 3.049182 4.016224 3.362251 15 H 2.700768 4.436996 4.016224 3.049184 2.546691 16 H 3.372782 4.943485 3.703009 2.429283 3.752191 11 12 13 14 15 11 H 0.000000 12 H 2.968853 0.000000 13 H 4.943492 3.752194 0.000000 14 H 4.436988 2.546695 1.808130 0.000000 15 H 3.754220 3.362269 2.970661 2.204464 0.000000 16 H 4.247884 4.425855 2.520123 2.970671 1.808131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061148 1.203649 -0.179502 2 6 0 1.384900 0.000388 0.418074 3 6 0 1.060062 -1.203622 -0.180121 4 6 0 -1.060052 -1.203633 -0.180112 5 6 0 -1.384897 0.000379 0.418077 6 6 0 -1.061161 1.203638 -0.179510 7 1 0 1.268490 2.124503 0.332944 8 1 0 1.549710 -0.000433 1.482090 9 1 0 -1.549699 -0.000433 1.482094 10 1 0 -1.093051 1.271785 -1.251411 11 1 0 -1.268513 2.124495 0.332927 12 1 0 1.093037 1.271807 -1.251402 13 1 0 1.260071 -2.123370 0.337254 14 1 0 1.102234 -1.274871 -1.251605 15 1 0 -1.102230 -1.274889 -1.251595 16 1 0 -1.260052 -2.123379 0.337270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449119 3.7969321 2.4016710 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3375762658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000000 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602703643 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000950986 0.000672771 0.002002615 2 6 -0.000686329 -0.000449732 -0.001121344 3 6 0.000206548 0.000879574 0.000873705 4 6 0.001211156 0.000242002 -0.000232330 5 6 -0.001324160 -0.000044976 -0.000419605 6 6 0.001789711 -0.001065370 -0.001014699 7 1 0.000166682 -0.000025430 0.000000331 8 1 -0.000523839 -0.000036354 -0.000015005 9 1 -0.000153249 -0.000271105 -0.000423125 10 1 0.000129968 -0.000022461 0.000031686 11 1 0.000027126 0.000063188 0.000154050 12 1 0.000046221 0.000030728 0.000123932 13 1 -0.000340092 0.000153927 0.000217659 14 1 0.000361538 -0.000134575 -0.000187745 15 1 -0.000138182 0.000182402 0.000362590 16 1 0.000177886 -0.000174589 -0.000352716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002002615 RMS 0.000631522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833920 RMS 0.000393787 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 --- -0.20915 0.00602 0.01242 0.01419 0.02076 Eigenvalues --- 0.03065 0.04189 0.05046 0.05339 0.06143 Eigenvalues --- 0.06249 0.06486 0.06681 0.06805 0.07129 Eigenvalues --- 0.07893 0.08172 0.08276 0.08285 0.08672 Eigenvalues --- 0.09770 0.10088 0.14849 0.14877 0.15980 Eigenvalues --- 0.16280 0.19236 0.28881 0.36030 0.36030 Eigenvalues --- 0.36031 0.36054 0.36059 0.36059 0.36060 Eigenvalues --- 0.36170 0.36368 0.37876 0.39307 0.40527 Eigenvalues --- 0.41534 0.471101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.61927 -0.52260 0.18223 0.18222 -0.17593 R10 D20 D36 D39 D3 1 -0.17591 0.13591 -0.13586 -0.12783 0.12779 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06466 0.18223 -0.00099 -0.20915 2 R2 -0.57901 -0.52260 0.00000 0.00602 3 R3 0.00418 -0.00210 -0.00082 0.01242 4 R4 0.00347 -0.00421 0.00000 0.01419 5 R5 -0.06460 -0.17593 0.00000 0.02076 6 R6 0.00000 0.01973 -0.00045 0.03065 7 R7 0.57938 0.61927 0.00000 0.04189 8 R8 -0.00417 -0.00369 -0.00026 0.05046 9 R9 -0.00346 -0.00253 0.00000 0.05339 10 R10 -0.06462 -0.17591 0.00014 0.06143 11 R11 -0.00346 -0.00253 0.00000 0.06249 12 R12 -0.00417 -0.00369 0.00000 0.06486 13 R13 0.06465 0.18222 0.00000 0.06681 14 R14 0.00000 0.01972 -0.00012 0.06805 15 R15 0.00347 -0.00421 0.00003 0.07129 16 R16 0.00418 -0.00210 0.00000 0.07893 17 A1 0.10792 0.08343 -0.00017 0.08172 18 A2 -0.04658 -0.02284 0.00000 0.08276 19 A3 -0.02118 -0.02393 -0.00022 0.08285 20 A4 0.04579 -0.00962 0.00000 0.08672 21 A5 0.00976 0.01917 -0.00033 0.09770 22 A6 -0.01883 -0.00273 0.00010 0.10088 23 A7 0.00007 -0.03105 0.00000 0.14849 24 A8 -0.00991 0.02067 0.00000 0.14877 25 A9 0.00990 0.01573 0.00000 0.15980 26 A10 -0.10819 -0.10829 0.00028 0.16280 27 A11 0.04614 0.04665 0.00000 0.19236 28 A12 0.02192 0.02667 0.00278 0.28881 29 A13 -0.04608 -0.04501 0.00000 0.36030 30 A14 -0.00945 -0.00650 0.00000 0.36030 31 A15 0.01909 0.01166 0.00002 0.36031 32 A16 -0.10826 -0.10835 0.00004 0.36054 33 A17 -0.00935 -0.00643 0.00001 0.36059 34 A18 -0.04606 -0.04501 0.00000 0.36059 35 A19 0.02192 0.02667 0.00002 0.36060 36 A20 0.04612 0.04666 -0.00025 0.36170 37 A21 0.01910 0.01165 0.00000 0.36368 38 A22 0.00009 -0.03101 -0.00136 0.37876 39 A23 0.00989 0.01573 0.00000 0.39307 40 A24 -0.00992 0.02064 0.00065 0.40527 41 A25 0.10785 0.08335 0.00000 0.41534 42 A26 0.00986 0.01928 -0.00116 0.47110 43 A27 0.04581 -0.00961 0.000001000.00000 44 A28 -0.02118 -0.02395 0.000001000.00000 45 A29 -0.04659 -0.02283 0.000001000.00000 46 A30 -0.01883 -0.00274 0.000001000.00000 47 D1 0.05546 0.09185 0.000001000.00000 48 D2 0.05318 0.07270 0.000001000.00000 49 D3 0.16640 0.12779 0.000001000.00000 50 D4 0.16412 0.10864 0.000001000.00000 51 D5 -0.01324 0.02748 0.000001000.00000 52 D6 -0.01551 0.00833 0.000001000.00000 53 D7 0.00002 0.00000 0.000001000.00000 54 D8 0.00046 0.00480 0.000001000.00000 55 D9 0.01171 0.00435 0.000001000.00000 56 D10 -0.01172 -0.00438 0.000001000.00000 57 D11 -0.01127 0.00042 0.000001000.00000 58 D12 -0.00002 -0.00003 0.000001000.00000 59 D13 -0.00044 -0.00481 0.000001000.00000 60 D14 0.00001 -0.00001 0.000001000.00000 61 D15 0.01126 -0.00045 0.000001000.00000 62 D16 0.05498 0.00611 0.000001000.00000 63 D17 0.16607 0.11570 0.000001000.00000 64 D18 -0.01357 -0.05734 0.000001000.00000 65 D19 0.05300 0.02632 0.000001000.00000 66 D20 0.16409 0.13591 0.000001000.00000 67 D21 -0.01554 -0.03713 0.000001000.00000 68 D22 -0.00002 -0.00002 0.000001000.00000 69 D23 -0.00010 0.00574 0.000001000.00000 70 D24 0.01119 0.01019 0.000001000.00000 71 D25 -0.01118 -0.01021 0.000001000.00000 72 D26 -0.01126 -0.00445 0.000001000.00000 73 D27 0.00002 0.00000 0.000001000.00000 74 D28 0.00007 -0.00577 0.000001000.00000 75 D29 -0.00001 -0.00001 0.000001000.00000 76 D30 0.01128 0.00444 0.000001000.00000 77 D31 -0.05485 -0.00600 0.000001000.00000 78 D32 -0.05288 -0.02624 0.000001000.00000 79 D33 0.01363 0.05741 0.000001000.00000 80 D34 0.01560 0.03717 0.000001000.00000 81 D35 -0.16598 -0.11562 0.000001000.00000 82 D36 -0.16400 -0.13586 0.000001000.00000 83 D37 -0.05559 -0.09193 0.000001000.00000 84 D38 0.01318 -0.02749 0.000001000.00000 85 D39 -0.16649 -0.12783 0.000001000.00000 86 D40 -0.05330 -0.07274 0.000001000.00000 87 D41 0.01546 -0.00830 0.000001000.00000 88 D42 -0.16421 -0.10864 0.000001000.00000 RFO step: Lambda0=4.639557120D-06 Lambda=-1.00076456D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00967398 RMS(Int)= 0.00006438 Iteration 2 RMS(Cart)= 0.00006362 RMS(Int)= 0.00002227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00015 0.00000 0.00371 0.00371 2.61519 R2 4.01058 0.00183 0.00000 -0.01320 -0.01321 3.99738 R3 2.02964 0.00004 0.00000 0.00051 0.00051 2.03016 R4 2.03058 -0.00011 0.00000 -0.00022 -0.00022 2.03036 R5 2.61370 0.00007 0.00000 -0.00023 -0.00023 2.61347 R6 2.03468 -0.00037 0.00000 -0.00042 -0.00042 2.03426 R7 4.00644 0.00095 0.00000 0.00651 0.00652 4.01296 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03030 R10 2.61370 0.00007 0.00000 -0.00023 -0.00023 2.61347 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03030 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61148 -0.00015 0.00000 0.00371 0.00371 2.61519 R14 2.03468 -0.00037 0.00000 -0.00042 -0.00042 2.03426 R15 2.03058 -0.00011 0.00000 -0.00022 -0.00022 2.03036 R16 2.02964 0.00004 0.00000 0.00051 0.00051 2.03016 A1 1.80727 -0.00024 0.00000 0.00502 0.00496 1.81223 A2 2.08861 0.00000 0.00000 -0.00412 -0.00413 2.08447 A3 2.07103 0.00004 0.00000 -0.00018 -0.00021 2.07082 A4 1.76507 0.00030 0.00000 0.00364 0.00369 1.76876 A5 1.60047 -0.00016 0.00000 0.00491 0.00491 1.60539 A6 1.99966 0.00001 0.00000 -0.00270 -0.00274 1.99692 A7 2.11287 0.00139 0.00000 0.00997 0.00993 2.12280 A8 2.05313 -0.00068 0.00000 -0.00511 -0.00509 2.04804 A9 2.05182 -0.00066 0.00000 -0.00371 -0.00370 2.04812 A10 1.80787 -0.00008 0.00000 0.00151 0.00144 1.80932 A11 2.08675 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A12 2.07112 0.00011 0.00000 0.00238 0.00238 2.07350 A13 1.75810 0.00051 0.00000 0.00826 0.00828 1.76638 A14 1.61005 -0.00044 0.00000 -0.00921 -0.00918 1.60087 A15 2.00004 -0.00001 0.00000 -0.00193 -0.00191 1.99813 A16 1.80787 -0.00008 0.00000 0.00151 0.00144 1.80932 A17 1.61005 -0.00044 0.00000 -0.00920 -0.00917 1.60088 A18 1.75810 0.00051 0.00000 0.00826 0.00828 1.76638 A19 2.07112 0.00011 0.00000 0.00238 0.00238 2.07350 A20 2.08675 -0.00009 0.00000 -0.00098 -0.00099 2.08576 A21 2.00004 -0.00001 0.00000 -0.00193 -0.00191 1.99813 A22 2.11287 0.00139 0.00000 0.00997 0.00993 2.12280 A23 2.05182 -0.00066 0.00000 -0.00371 -0.00370 2.04812 A24 2.05313 -0.00068 0.00000 -0.00511 -0.00509 2.04804 A25 1.80726 -0.00024 0.00000 0.00502 0.00496 1.81222 A26 1.60048 -0.00016 0.00000 0.00491 0.00491 1.60539 A27 1.76507 0.00030 0.00000 0.00363 0.00368 1.76875 A28 2.07103 0.00004 0.00000 -0.00018 -0.00022 2.07082 A29 2.08861 0.00000 0.00000 -0.00411 -0.00413 2.08448 A30 1.99966 0.00001 0.00000 -0.00270 -0.00274 1.99692 D1 1.12946 -0.00048 0.00000 -0.01136 -0.01140 1.11806 D2 -1.62238 -0.00046 0.00000 -0.01370 -0.01372 -1.63610 D3 3.07476 -0.00027 0.00000 -0.00526 -0.00530 3.06946 D4 0.32293 -0.00025 0.00000 -0.00760 -0.00762 0.31530 D5 -0.60862 -0.00016 0.00000 -0.02013 -0.02013 -0.62875 D6 2.92273 -0.00014 0.00000 -0.02247 -0.02245 2.90027 D7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D8 -2.09523 0.00005 0.00000 -0.00212 -0.00212 -2.09735 D9 2.17284 0.00004 0.00000 -0.00094 -0.00094 2.17190 D10 -2.17282 -0.00004 0.00000 0.00098 0.00097 -2.17185 D11 2.01512 0.00002 0.00000 -0.00116 -0.00116 2.01396 D12 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D13 2.09525 -0.00005 0.00000 0.00215 0.00215 2.09741 D14 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D15 -2.01510 -0.00002 0.00000 0.00119 0.00120 -2.01390 D16 -1.12978 0.00040 0.00000 0.01315 0.01316 -1.11662 D17 -3.06594 -0.00013 0.00000 0.00228 0.00230 -3.06364 D18 0.62009 -0.00014 0.00000 0.00391 0.00391 0.62399 D19 1.62234 0.00037 0.00000 0.01519 0.01518 1.63752 D20 -0.31382 -0.00016 0.00000 0.00431 0.00432 -0.30950 D21 -2.91098 -0.00017 0.00000 0.00595 0.00593 -2.90505 D22 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D23 2.09831 -0.00004 0.00000 0.00000 0.00000 2.09832 D24 -2.16807 -0.00008 0.00000 -0.00298 -0.00300 -2.17107 D25 2.16808 0.00008 0.00000 0.00301 0.00303 2.17111 D26 -2.01680 0.00005 0.00000 0.00300 0.00302 -2.01378 D27 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D28 -2.09830 0.00004 0.00000 0.00003 0.00003 -2.09827 D29 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D30 2.01681 -0.00005 0.00000 -0.00296 -0.00298 2.01382 D31 1.12978 -0.00040 0.00000 -0.01316 -0.01317 1.11661 D32 -1.62234 -0.00037 0.00000 -0.01520 -0.01519 -1.63753 D33 -0.62009 0.00014 0.00000 -0.00393 -0.00393 -0.62401 D34 2.91098 0.00017 0.00000 -0.00596 -0.00595 2.90504 D35 3.06594 0.00013 0.00000 -0.00230 -0.00232 3.06363 D36 0.31383 0.00016 0.00000 -0.00433 -0.00433 0.30949 D37 -1.12947 0.00048 0.00000 0.01135 0.01138 -1.11809 D38 0.60861 0.00016 0.00000 0.02011 0.02011 0.62872 D39 -3.07477 0.00027 0.00000 0.00525 0.00529 -3.06949 D40 1.62236 0.00046 0.00000 0.01368 0.01370 1.63606 D41 -2.92273 0.00014 0.00000 0.02244 0.02243 -2.90031 D42 -0.32293 0.00025 0.00000 0.00758 0.00760 -0.31533 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.035905 0.001800 NO RMS Displacement 0.009674 0.001200 NO Predicted change in Energy=-4.804087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877673 -1.883709 1.852200 2 6 0 -0.466728 -0.566028 1.952288 3 6 0 -0.561855 0.306505 0.883506 4 6 0 0.751363 -0.526430 -0.562597 5 6 0 1.250598 -1.655305 0.061153 6 6 0 0.430413 -2.713415 0.411686 7 1 0 -0.726485 -2.548362 2.682577 8 1 0 0.245090 -0.327312 2.723745 9 1 0 2.183542 -1.556863 0.589111 10 1 0 -0.386596 -2.968945 -0.237604 11 1 0 0.842889 -3.543831 0.954292 12 1 0 -1.740641 -2.110117 1.253533 13 1 0 -0.166860 1.301298 0.975816 14 1 0 -1.401137 0.220608 0.218267 15 1 0 -0.047951 -0.637650 -1.271852 16 1 0 1.404602 0.304569 -0.754625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383899 0.000000 3 C 2.415604 1.382989 0.000000 4 C 3.213597 2.794630 2.123566 0.000000 5 C 2.790977 2.777072 2.794628 1.382989 0.000000 6 C 2.115320 2.790983 3.213585 2.415604 1.383899 7 H 1.074313 2.128484 3.378464 4.099194 3.402686 8 H 2.107738 1.076483 2.106979 3.331066 3.140701 9 H 3.327651 3.140691 3.331068 2.106979 1.076483 10 H 2.405447 3.252086 3.466435 2.714120 2.120215 11 H 2.553934 3.402706 4.099195 3.378466 2.128486 12 H 1.074419 2.120218 2.714132 3.466478 3.252097 13 H 3.378990 2.128456 1.074316 2.559381 3.404011 14 H 2.715125 2.121025 1.074391 2.408541 3.251989 15 H 3.464217 3.252012 2.408546 1.074391 2.121026 16 H 4.097911 3.403997 2.559381 1.074316 2.128454 6 7 8 9 10 6 C 0.000000 7 H 2.553938 0.000000 8 H 3.327679 2.424606 0.000000 9 H 2.107737 3.719399 3.134654 0.000000 10 H 1.074419 2.969827 4.018313 3.046809 0.000000 11 H 1.074313 2.537886 3.719452 2.424613 1.806307 12 H 2.405442 1.806306 3.046809 4.018303 2.189638 13 H 4.097913 4.248069 2.424320 3.720620 4.444732 14 H 3.464171 3.767649 3.047572 4.018315 3.377923 15 H 2.715130 4.443955 4.018330 3.047572 2.572797 16 H 3.378987 4.949253 3.720591 2.424315 3.767173 11 12 13 14 15 11 H 0.000000 12 H 2.969800 0.000000 13 H 4.949275 3.767182 0.000000 14 H 4.443916 2.572803 1.806989 0.000000 15 H 3.767651 3.378006 2.970802 2.188189 0.000000 16 H 4.248070 4.444768 2.541139 2.970815 1.806989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057679 1.207815 -0.177511 2 6 0 1.388538 0.000034 0.411534 3 6 0 1.061762 -1.207786 -0.177572 4 6 0 -1.061805 -1.207758 -0.177550 5 6 0 -1.388534 0.000083 0.411539 6 6 0 -1.057641 1.207842 -0.177532 7 1 0 1.268972 2.124025 0.342165 8 1 0 1.567336 0.000170 1.473064 9 1 0 -1.567317 0.000244 1.473072 10 1 0 -1.094791 1.285934 -1.248465 11 1 0 -1.268914 2.124072 0.342117 12 1 0 1.094847 1.285938 -1.248442 13 1 0 1.270542 -2.124044 0.343040 14 1 0 1.094058 -1.286865 -1.248561 15 1 0 -1.094131 -1.286862 -1.248537 16 1 0 -1.270598 -2.123998 0.343090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5291793 3.7952668 2.3913391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1164459656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 0.000000 0.000010 Ang= -0.01 deg. 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 canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602734803 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000742708 0.000585055 0.000412536 2 6 0.000459235 0.000821939 -0.001055374 3 6 -0.001589684 -0.000055356 0.002719268 4 6 0.001889992 -0.002261796 -0.001111650 5 6 -0.000382085 0.001355358 -0.000128732 6 6 0.000456592 -0.000175284 -0.000908140 7 1 0.000101728 0.000118679 -0.000043421 8 1 0.000058294 -0.000014897 -0.000058272 9 1 -0.000042462 0.000048831 0.000052550 10 1 -0.000248326 0.000177202 0.000067722 11 1 0.000045012 0.000154942 0.000019414 12 1 0.000084906 -0.000033810 -0.000299333 13 1 0.000045861 -0.000184382 0.000065130 14 1 0.000195442 -0.000357741 -0.000213809 15 1 -0.000307985 -0.000038546 0.000340638 16 1 -0.000023808 -0.000140195 0.000141473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719268 RMS 0.000746424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001857780 RMS 0.000373915 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 --- -0.20994 0.00602 0.01412 0.01568 0.02072 Eigenvalues --- 0.03356 0.04164 0.04943 0.05336 0.06083 Eigenvalues --- 0.06255 0.06488 0.06702 0.06729 0.07116 Eigenvalues --- 0.07875 0.08053 0.08217 0.08292 0.08700 Eigenvalues --- 0.09686 0.10186 0.14887 0.14912 0.16021 Eigenvalues --- 0.16227 0.19324 0.27553 0.36030 0.36030 Eigenvalues --- 0.36031 0.36058 0.36059 0.36059 0.36062 Eigenvalues --- 0.36171 0.36368 0.37751 0.39311 0.40461 Eigenvalues --- 0.41577 0.465411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.62422 -0.53209 0.18392 0.18391 -0.17930 R10 D20 D36 D39 D3 1 -0.17929 0.14023 -0.14019 -0.12250 0.12245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.18392 0.00147 -0.20994 2 R2 -0.57875 -0.53209 0.00000 0.00602 3 R3 0.00420 -0.00158 0.00000 0.01412 4 R4 0.00349 -0.00397 -0.00013 0.01568 5 R5 -0.06440 -0.17930 0.00000 0.02072 6 R6 0.00000 0.01885 -0.00009 0.03356 7 R7 0.58082 0.62422 0.00000 0.04164 8 R8 -0.00415 -0.00339 -0.00080 0.04943 9 R9 -0.00345 -0.00297 0.00000 0.05336 10 R10 -0.06442 -0.17929 0.00008 0.06083 11 R11 -0.00345 -0.00297 0.00000 0.06255 12 R12 -0.00416 -0.00339 0.00000 0.06488 13 R13 0.06461 0.18391 0.00000 0.06702 14 R14 0.00000 0.01883 -0.00007 0.06729 15 R15 0.00349 -0.00397 -0.00006 0.07116 16 R16 0.00419 -0.00158 0.00000 0.07875 17 A1 0.10743 0.09082 -0.00008 0.08053 18 A2 -0.04744 -0.02831 0.00008 0.08217 19 A3 -0.02219 -0.02684 0.00000 0.08292 20 A4 0.04673 -0.00124 0.00000 0.08700 21 A5 0.00970 0.02626 0.00009 0.09686 22 A6 -0.01944 -0.00792 0.00046 0.10186 23 A7 0.00012 -0.02162 0.00012 0.14887 24 A8 -0.00957 0.01657 0.00000 0.14912 25 A9 0.00970 0.01187 0.00000 0.16021 26 A10 -0.10881 -0.10286 0.00144 0.16227 27 A11 0.04693 0.04264 0.00000 0.19324 28 A12 0.02140 0.02646 -0.00029 0.27553 29 A13 -0.04645 -0.03307 0.00001 0.36030 30 A14 -0.00828 -0.00764 0.00000 0.36030 31 A15 0.01896 0.00747 0.00012 0.36031 32 A16 -0.10888 -0.10292 -0.00012 0.36058 33 A17 -0.00819 -0.00757 -0.00001 0.36059 34 A18 -0.04644 -0.03307 -0.00002 0.36059 35 A19 0.02140 0.02646 -0.00017 0.36062 36 A20 0.04691 0.04264 0.00012 0.36171 37 A21 0.01896 0.00746 0.00000 0.36368 38 A22 0.00015 -0.02158 0.00042 0.37751 39 A23 0.00969 0.01187 0.00000 0.39311 40 A24 -0.00958 0.01654 0.00092 0.40461 41 A25 0.10736 0.09074 0.00000 0.41577 42 A26 0.00979 0.02636 -0.00244 0.46541 43 A27 0.04675 -0.00124 0.000001000.00000 44 A28 -0.02219 -0.02685 0.000001000.00000 45 A29 -0.04746 -0.02831 0.000001000.00000 46 A30 -0.01944 -0.00792 0.000001000.00000 47 D1 0.05569 0.07377 0.000001000.00000 48 D2 0.05291 0.05111 0.000001000.00000 49 D3 0.16663 0.12245 0.000001000.00000 50 D4 0.16384 0.09979 0.000001000.00000 51 D5 -0.01248 -0.00258 0.000001000.00000 52 D6 -0.01526 -0.02524 0.000001000.00000 53 D7 0.00002 0.00001 0.000001000.00000 54 D8 0.00058 0.00343 0.000001000.00000 55 D9 0.01200 0.00546 0.000001000.00000 56 D10 -0.01200 -0.00547 0.000001000.00000 57 D11 -0.01144 -0.00204 0.000001000.00000 58 D12 -0.00002 -0.00001 0.000001000.00000 59 D13 -0.00056 -0.00342 0.000001000.00000 60 D14 0.00001 0.00001 0.000001000.00000 61 D15 0.01143 0.00204 0.000001000.00000 62 D16 0.05289 0.02354 0.000001000.00000 63 D17 0.16472 0.11658 0.000001000.00000 64 D18 -0.01491 -0.03821 0.000001000.00000 65 D19 0.05160 0.04719 0.000001000.00000 66 D20 0.16344 0.14023 0.000001000.00000 67 D21 -0.01620 -0.01456 0.000001000.00000 68 D22 -0.00002 -0.00001 0.000001000.00000 69 D23 0.00067 0.00719 0.000001000.00000 70 D24 0.01232 0.00889 0.000001000.00000 71 D25 -0.01232 -0.00888 0.000001000.00000 72 D26 -0.01163 -0.00168 0.000001000.00000 73 D27 0.00002 0.00002 0.000001000.00000 74 D28 -0.00069 -0.00720 0.000001000.00000 75 D29 -0.00001 0.00000 0.000001000.00000 76 D30 0.01165 0.00169 0.000001000.00000 77 D31 -0.05276 -0.02344 0.000001000.00000 78 D32 -0.05148 -0.04712 0.000001000.00000 79 D33 0.01497 0.03826 0.000001000.00000 80 D34 0.01625 0.01458 0.000001000.00000 81 D35 -0.16463 -0.11651 0.000001000.00000 82 D36 -0.16335 -0.14019 0.000001000.00000 83 D37 -0.05582 -0.07386 0.000001000.00000 84 D38 0.01241 0.00255 0.000001000.00000 85 D39 -0.16672 -0.12250 0.000001000.00000 86 D40 -0.05303 -0.05117 0.000001000.00000 87 D41 0.01520 0.02524 0.000001000.00000 88 D42 -0.16393 -0.09981 0.000001000.00000 RFO step: Lambda0=1.032107826D-05 Lambda=-4.54246324D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284177 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61519 -0.00036 0.00000 -0.00256 -0.00256 2.61263 R2 3.99738 0.00049 0.00000 0.01247 0.01246 4.00984 R3 2.03016 -0.00009 0.00000 -0.00029 -0.00029 2.02987 R4 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R5 2.61347 -0.00186 0.00000 -0.00147 -0.00147 2.61200 R6 2.03426 -0.00001 0.00000 0.00025 0.00025 2.03451 R7 4.01296 0.00175 0.00000 0.00276 0.00277 4.01572 R8 2.03016 -0.00015 0.00000 -0.00040 -0.00040 2.02977 R9 2.03030 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61347 -0.00186 0.00000 -0.00147 -0.00147 2.61200 R11 2.03030 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00040 -0.00040 2.02977 R13 2.61519 -0.00036 0.00000 -0.00256 -0.00256 2.61263 R14 2.03426 -0.00001 0.00000 0.00025 0.00025 2.03451 R15 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R16 2.03016 -0.00009 0.00000 -0.00029 -0.00029 2.02987 A1 1.81223 0.00018 0.00000 -0.00141 -0.00142 1.81081 A2 2.08447 -0.00007 0.00000 -0.00008 -0.00009 2.08439 A3 2.07082 0.00003 0.00000 0.00144 0.00144 2.07226 A4 1.76876 -0.00011 0.00000 -0.00289 -0.00289 1.76587 A5 1.60539 -0.00018 0.00000 -0.00044 -0.00044 1.60495 A6 1.99692 0.00010 0.00000 0.00127 0.00127 1.99819 A7 2.12280 -0.00057 0.00000 -0.00390 -0.00390 2.11890 A8 2.04804 0.00030 0.00000 0.00193 0.00193 2.04996 A9 2.04812 0.00027 0.00000 0.00213 0.00213 2.05025 A10 1.80932 0.00007 0.00000 0.00039 0.00039 1.80971 A11 2.08577 -0.00003 0.00000 0.00009 0.00009 2.08586 A12 2.07350 0.00000 0.00000 -0.00041 -0.00041 2.07309 A13 1.76638 -0.00003 0.00000 -0.00108 -0.00108 1.76530 A14 1.60087 -0.00025 0.00000 -0.00126 -0.00126 1.59961 A15 1.99813 0.00014 0.00000 0.00134 0.00134 1.99947 A16 1.80932 0.00007 0.00000 0.00040 0.00039 1.80971 A17 1.60088 -0.00025 0.00000 -0.00127 -0.00127 1.59961 A18 1.76638 -0.00003 0.00000 -0.00108 -0.00108 1.76531 A19 2.07350 0.00000 0.00000 -0.00041 -0.00041 2.07309 A20 2.08576 -0.00003 0.00000 0.00009 0.00009 2.08585 A21 1.99813 0.00014 0.00000 0.00134 0.00134 1.99947 A22 2.12280 -0.00057 0.00000 -0.00390 -0.00390 2.11890 A23 2.04812 0.00027 0.00000 0.00213 0.00213 2.05025 A24 2.04804 0.00030 0.00000 0.00193 0.00193 2.04996 A25 1.81222 0.00018 0.00000 -0.00141 -0.00142 1.81081 A26 1.60539 -0.00018 0.00000 -0.00044 -0.00044 1.60495 A27 1.76875 -0.00011 0.00000 -0.00289 -0.00289 1.76586 A28 2.07082 0.00003 0.00000 0.00144 0.00144 2.07225 A29 2.08448 -0.00007 0.00000 -0.00008 -0.00009 2.08439 A30 1.99692 0.00010 0.00000 0.00127 0.00127 1.99819 D1 1.11806 0.00010 0.00000 0.00285 0.00284 1.12090 D2 -1.63610 0.00002 0.00000 0.00188 0.00187 -1.63423 D3 3.06946 0.00005 0.00000 -0.00180 -0.00180 3.06766 D4 0.31530 -0.00002 0.00000 -0.00277 -0.00277 0.31253 D5 -0.62875 0.00019 0.00000 0.00372 0.00372 -0.62504 D6 2.90027 0.00012 0.00000 0.00274 0.00275 2.90302 D7 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D8 -2.09735 -0.00001 0.00000 -0.00110 -0.00110 -2.09845 D9 2.17190 -0.00006 0.00000 -0.00192 -0.00192 2.16999 D10 -2.17185 0.00006 0.00000 0.00194 0.00194 -2.16991 D11 2.01396 0.00005 0.00000 0.00083 0.00083 2.01479 D12 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D13 2.09741 0.00001 0.00000 0.00113 0.00112 2.09853 D14 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D15 -2.01390 -0.00005 0.00000 -0.00081 -0.00080 -2.01471 D16 -1.11662 -0.00004 0.00000 -0.00376 -0.00376 -1.12038 D17 -3.06364 -0.00003 0.00000 -0.00273 -0.00273 -3.06637 D18 0.62399 -0.00029 0.00000 -0.00516 -0.00516 0.61883 D19 1.63752 0.00004 0.00000 -0.00283 -0.00283 1.63469 D20 -0.30950 0.00005 0.00000 -0.00180 -0.00180 -0.31130 D21 -2.90505 -0.00021 0.00000 -0.00423 -0.00423 -2.90929 D22 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D23 2.09832 -0.00006 0.00000 -0.00072 -0.00072 2.09760 D24 -2.17107 0.00002 0.00000 0.00022 0.00022 -2.17084 D25 2.17111 -0.00002 0.00000 -0.00019 -0.00020 2.17092 D26 -2.01378 -0.00008 0.00000 -0.00093 -0.00093 -2.01471 D27 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D28 -2.09827 0.00006 0.00000 0.00075 0.00075 -2.09753 D29 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 D30 2.01382 0.00008 0.00000 0.00096 0.00096 2.01478 D31 1.11661 0.00004 0.00000 0.00374 0.00374 1.12035 D32 -1.63753 -0.00004 0.00000 0.00281 0.00281 -1.63471 D33 -0.62401 0.00029 0.00000 0.00515 0.00515 -0.61886 D34 2.90504 0.00021 0.00000 0.00422 0.00422 2.90926 D35 3.06363 0.00003 0.00000 0.00272 0.00272 3.06634 D36 0.30949 -0.00005 0.00000 0.00179 0.00179 0.31128 D37 -1.11809 -0.00010 0.00000 -0.00286 -0.00285 -1.12094 D38 0.62872 -0.00019 0.00000 -0.00372 -0.00372 0.62500 D39 -3.06949 -0.00005 0.00000 0.00179 0.00180 -3.06769 D40 1.63606 -0.00002 0.00000 -0.00188 -0.00188 1.63418 D41 -2.90031 -0.00012 0.00000 -0.00275 -0.00275 -2.90306 D42 -0.31533 0.00002 0.00000 0.00277 0.00277 -0.31256 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.009359 0.001800 NO RMS Displacement 0.002844 0.001200 NO Predicted change in Energy=-1.756320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879939 -1.880287 1.853015 2 6 0 -0.465618 -0.565184 1.954385 3 6 0 -0.562555 0.304966 0.884831 4 6 0 0.751579 -0.528538 -0.562261 5 6 0 1.253036 -1.655306 0.061790 6 6 0 0.432218 -2.712580 0.408003 7 1 0 -0.727391 -2.547000 2.681295 8 1 0 0.247752 -0.327503 2.724913 9 1 0 2.185061 -1.556344 0.591543 10 1 0 -0.385073 -2.966346 -0.241869 11 1 0 0.842240 -3.542652 0.952692 12 1 0 -1.742614 -2.105309 1.253138 13 1 0 -0.168095 1.299957 0.974813 14 1 0 -1.401646 0.215656 0.219740 15 1 0 -0.049216 -0.642096 -1.269529 16 1 0 1.402834 0.303580 -0.755000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382546 0.000000 3 C 2.411108 1.382209 0.000000 4 C 3.212885 2.795786 2.125030 0.000000 5 C 2.794402 2.779218 2.795789 1.382210 0.000000 6 C 2.121916 2.794408 3.212868 2.411108 1.382545 7 H 1.074162 2.127091 3.374635 4.096607 3.402795 8 H 2.107850 1.076616 2.107727 3.331631 3.141000 9 H 3.330236 3.140993 3.331649 2.107728 1.076616 10 H 2.411007 3.255088 3.464453 2.708788 2.120008 11 H 2.557330 3.402822 4.096610 3.374638 2.127094 12 H 1.074568 2.120012 2.708803 3.464516 3.255108 13 H 3.375191 2.127635 1.074106 2.559647 3.403940 14 H 2.707904 2.120107 1.074429 2.408677 3.251581 15 H 3.460275 3.251604 2.408675 1.074429 2.120110 16 H 4.096593 3.403914 2.559649 1.074106 2.127633 6 7 8 9 10 6 C 0.000000 7 H 2.557336 0.000000 8 H 3.330269 2.424659 0.000000 9 H 2.107848 3.718984 3.132808 0.000000 10 H 1.074568 2.972864 4.020666 3.047666 0.000000 11 H 1.074162 2.538333 3.719054 2.424668 1.807042 12 H 2.411000 1.807041 3.047667 4.020659 2.195301 13 H 4.096596 4.245465 2.425779 3.720578 4.441704 14 H 3.460211 3.761135 3.048184 4.017796 3.372185 15 H 2.707913 4.438197 4.017801 3.048185 2.563400 16 H 3.375188 4.946897 3.720521 2.425774 3.761958 11 12 13 14 15 11 H 0.000000 12 H 2.972825 0.000000 13 H 4.946931 3.761969 0.000000 14 H 4.438143 2.563406 1.807621 0.000000 15 H 3.761141 3.372304 2.970316 2.186945 0.000000 16 H 4.245466 4.441757 2.540244 2.970346 1.807621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060978 1.205501 -0.178258 2 6 0 1.389610 -0.000027 0.413467 3 6 0 1.062493 -1.205607 -0.178203 4 6 0 -1.062537 -1.205581 -0.178169 5 6 0 -1.389608 0.000027 0.413470 6 6 0 -1.060937 1.205526 -0.178291 7 1 0 1.269193 2.122420 0.341097 8 1 0 1.566409 0.000194 1.475467 9 1 0 -1.566398 0.000285 1.475471 10 1 0 -1.097616 1.282100 -1.249499 11 1 0 -1.269139 2.122472 0.341022 12 1 0 1.097685 1.282119 -1.249462 13 1 0 1.270096 -2.123045 0.340365 14 1 0 1.093434 -1.281284 -1.249516 15 1 0 -1.093510 -1.281297 -1.249479 16 1 0 -1.270148 -2.122994 0.340439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398476 3.7853652 2.3919258 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1411515601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602755111 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000776109 -0.000246696 0.001033004 2 6 0.000546051 0.000272058 -0.001039964 3 6 -0.000953467 0.000799361 0.001567895 4 6 0.001484411 -0.000746603 -0.001115832 5 6 -0.000615535 0.001009313 0.000239162 6 6 0.000567704 -0.001099108 -0.000447120 7 1 -0.000038363 -0.000065633 -0.000013770 8 1 -0.000124370 -0.000005877 -0.000143014 9 1 -0.000152462 0.000011898 -0.000112276 10 1 -0.000197058 0.000289067 0.000256008 11 1 -0.000052351 -0.000056377 0.000002120 12 1 0.000309800 -0.000031990 -0.000302257 13 1 -0.000014039 0.000024067 -0.000040788 14 1 0.000136698 -0.000165859 -0.000055092 15 1 -0.000094935 -0.000019173 0.000200080 16 1 -0.000025975 0.000031550 -0.000028157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567895 RMS 0.000557992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155505 RMS 0.000214003 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 --- -0.19044 0.00358 0.00601 0.01414 0.02072 Eigenvalues --- 0.02282 0.03801 0.04172 0.05334 0.06258 Eigenvalues --- 0.06420 0.06485 0.06692 0.06728 0.07250 Eigenvalues --- 0.07879 0.07951 0.08255 0.08292 0.08696 Eigenvalues --- 0.09665 0.10099 0.14874 0.14906 0.15485 Eigenvalues --- 0.16012 0.19292 0.28022 0.36030 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36068 Eigenvalues --- 0.36200 0.36368 0.37941 0.39324 0.39885 Eigenvalues --- 0.41566 0.463071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.66556 -0.47750 -0.18504 -0.18501 0.17092 R13 D36 D20 D39 D3 1 0.17090 -0.13590 0.13581 -0.10633 0.10618 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.17092 0.00090 -0.19044 2 R2 -0.57920 -0.47750 -0.00074 0.00358 3 R3 0.00418 -0.00329 -0.00003 0.00601 4 R4 0.00347 -0.00215 0.00000 0.01414 5 R5 -0.06451 -0.18504 0.00000 0.02072 6 R6 0.00000 0.02319 0.00035 0.02282 7 R7 0.57994 0.66556 -0.00008 0.03801 8 R8 -0.00417 -0.00563 0.00000 0.04172 9 R9 -0.00346 -0.00287 0.00000 0.05334 10 R10 -0.06453 -0.18501 0.00000 0.06258 11 R11 -0.00346 -0.00287 0.00012 0.06420 12 R12 -0.00417 -0.00563 0.00000 0.06485 13 R13 0.06459 0.17090 0.00000 0.06692 14 R14 0.00000 0.02317 0.00000 0.06728 15 R15 0.00347 -0.00215 0.00012 0.07250 16 R16 0.00418 -0.00329 0.00000 0.07879 17 A1 0.10793 0.08949 -0.00013 0.07951 18 A2 -0.04701 -0.03852 -0.00018 0.08255 19 A3 -0.02194 -0.01586 0.00000 0.08292 20 A4 0.04651 -0.02164 0.00000 0.08696 21 A5 0.00935 0.03798 -0.00011 0.09665 22 A6 -0.01924 -0.00166 0.00008 0.10099 23 A7 0.00003 -0.04745 0.00005 0.14874 24 A8 -0.00970 0.02811 0.00000 0.14906 25 A9 0.00977 0.02786 0.00034 0.15485 26 A10 -0.10838 -0.10248 0.00000 0.16012 27 A11 0.04678 0.04338 0.00000 0.19292 28 A12 0.02131 0.02872 0.00117 0.28022 29 A13 -0.04629 -0.03627 0.00002 0.36030 30 A14 -0.00893 -0.02943 0.00000 0.36030 31 A15 0.01885 0.01681 0.00000 0.36030 32 A16 -0.10845 -0.10252 -0.00002 0.36056 33 A17 -0.00884 -0.02939 0.00000 0.36059 34 A18 -0.04627 -0.03625 0.00000 0.36059 35 A19 0.02131 0.02874 0.00002 0.36068 36 A20 0.04676 0.04336 -0.00008 0.36200 37 A21 0.01886 0.01680 0.00000 0.36368 38 A22 0.00005 -0.04740 -0.00064 0.37941 39 A23 0.00975 0.02788 0.00000 0.39324 40 A24 -0.00972 0.02806 -0.00074 0.39885 41 A25 0.10786 0.08940 0.00000 0.41566 42 A26 0.00944 0.03810 0.00011 0.46307 43 A27 0.04652 -0.02165 0.000001000.00000 44 A28 -0.02195 -0.01590 0.000001000.00000 45 A29 -0.04703 -0.03849 0.000001000.00000 46 A30 -0.01923 -0.00167 0.000001000.00000 47 D1 0.05511 0.08895 0.000001000.00000 48 D2 0.05279 0.05751 0.000001000.00000 49 D3 0.16613 0.10618 0.000001000.00000 50 D4 0.16381 0.07474 0.000001000.00000 51 D5 -0.01321 -0.00453 0.000001000.00000 52 D6 -0.01553 -0.03596 0.000001000.00000 53 D7 0.00002 0.00016 0.000001000.00000 54 D8 0.00045 -0.01106 0.000001000.00000 55 D9 0.01187 -0.01545 0.000001000.00000 56 D10 -0.01187 0.01575 0.000001000.00000 57 D11 -0.01144 0.00454 0.000001000.00000 58 D12 -0.00002 0.00015 0.000001000.00000 59 D13 -0.00043 0.01139 0.000001000.00000 60 D14 0.00001 0.00017 0.000001000.00000 61 D15 0.01142 -0.00422 0.000001000.00000 62 D16 0.05418 0.00793 0.000001000.00000 63 D17 0.16556 0.10431 0.000001000.00000 64 D18 -0.01408 -0.07868 0.000001000.00000 65 D19 0.05238 0.03942 0.000001000.00000 66 D20 0.16377 0.13581 0.000001000.00000 67 D21 -0.01587 -0.04718 0.000001000.00000 68 D22 -0.00002 0.00016 0.000001000.00000 69 D23 0.00060 0.00344 0.000001000.00000 70 D24 0.01211 0.00933 0.000001000.00000 71 D25 -0.01211 -0.00900 0.000001000.00000 72 D26 -0.01148 -0.00571 0.000001000.00000 73 D27 0.00002 0.00018 0.000001000.00000 74 D28 -0.00063 -0.00311 0.000001000.00000 75 D29 -0.00001 0.00017 0.000001000.00000 76 D30 0.01150 0.00606 0.000001000.00000 77 D31 -0.05405 -0.00800 0.000001000.00000 78 D32 -0.05226 -0.03951 0.000001000.00000 79 D33 0.01414 0.07858 0.000001000.00000 80 D34 0.01593 0.04707 0.000001000.00000 81 D35 -0.16547 -0.10439 0.000001000.00000 82 D36 -0.16368 -0.13590 0.000001000.00000 83 D37 -0.05524 -0.08916 0.000001000.00000 84 D38 0.01314 0.00439 0.000001000.00000 85 D39 -0.16623 -0.10633 0.000001000.00000 86 D40 -0.05291 -0.05769 0.000001000.00000 87 D41 0.01547 0.03586 0.000001000.00000 88 D42 -0.16390 -0.07486 0.000001000.00000 RFO step: Lambda0=4.209071943D-06 Lambda=-1.60925867D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01632136 RMS(Int)= 0.00031117 Iteration 2 RMS(Cart)= 0.00035667 RMS(Int)= 0.00018197 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61263 0.00050 0.00000 0.00040 0.00040 2.61304 R2 4.00984 0.00032 0.00000 0.05913 0.05912 4.06896 R3 2.02987 0.00002 0.00000 -0.00020 -0.00020 2.02967 R4 2.03064 -0.00007 0.00000 -0.00140 -0.00140 2.02924 R5 2.61200 -0.00039 0.00000 0.00520 0.00520 2.61720 R6 2.03451 -0.00019 0.00000 -0.00091 -0.00091 2.03359 R7 4.01572 0.00116 0.00000 0.03101 0.03101 4.04674 R8 2.02977 0.00001 0.00000 -0.00009 -0.00009 2.02967 R9 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R10 2.61200 -0.00039 0.00000 0.00522 0.00523 2.61722 R11 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R12 2.02977 0.00001 0.00000 -0.00009 -0.00009 2.02967 R13 2.61263 0.00050 0.00000 0.00039 0.00038 2.61302 R14 2.03451 -0.00019 0.00000 -0.00092 -0.00092 2.03359 R15 2.03064 -0.00007 0.00000 -0.00140 -0.00140 2.02924 R16 2.02987 0.00002 0.00000 -0.00020 -0.00020 2.02967 A1 1.81081 -0.00013 0.00000 -0.01993 -0.02007 1.79075 A2 2.08439 0.00010 0.00000 0.00885 0.00814 2.09253 A3 2.07226 0.00001 0.00000 0.01054 0.01006 2.08232 A4 1.76587 0.00003 0.00000 -0.02381 -0.02370 1.74217 A5 1.60495 -0.00019 0.00000 -0.01269 -0.01252 1.59243 A6 1.99819 0.00003 0.00000 0.01085 0.01027 2.00846 A7 2.11890 0.00055 0.00000 0.00231 0.00222 2.12112 A8 2.04996 -0.00023 0.00000 -0.00012 -0.00009 2.04987 A9 2.05025 -0.00025 0.00000 0.00011 0.00013 2.05038 A10 1.80971 -0.00021 0.00000 -0.01491 -0.01504 1.79467 A11 2.08586 0.00010 0.00000 0.01067 0.01051 2.09636 A12 2.07309 -0.00002 0.00000 -0.00262 -0.00277 2.07032 A13 1.76530 0.00009 0.00000 -0.00992 -0.00978 1.75552 A14 1.59961 -0.00006 0.00000 -0.00408 -0.00410 1.59551 A15 1.99947 0.00001 0.00000 0.00707 0.00696 2.00642 A16 1.80971 -0.00021 0.00000 -0.01483 -0.01496 1.79475 A17 1.59961 -0.00006 0.00000 -0.00420 -0.00422 1.59539 A18 1.76531 0.00009 0.00000 -0.00984 -0.00970 1.75561 A19 2.07309 -0.00002 0.00000 -0.00255 -0.00270 2.07039 A20 2.08585 0.00010 0.00000 0.01059 0.01043 2.09628 A21 1.99947 0.00001 0.00000 0.00706 0.00694 2.00641 A22 2.11890 0.00055 0.00000 0.00231 0.00223 2.12113 A23 2.05025 -0.00026 0.00000 0.00014 0.00016 2.05041 A24 2.04996 -0.00023 0.00000 -0.00015 -0.00013 2.04984 A25 1.81081 -0.00013 0.00000 -0.01999 -0.02012 1.79069 A26 1.60495 -0.00019 0.00000 -0.01259 -0.01242 1.59253 A27 1.76586 0.00003 0.00000 -0.02388 -0.02377 1.74209 A28 2.07225 0.00001 0.00000 0.01048 0.00999 2.08224 A29 2.08439 0.00010 0.00000 0.00892 0.00822 2.09261 A30 1.99819 0.00003 0.00000 0.01085 0.01028 2.00847 D1 1.12090 0.00006 0.00000 0.03364 0.03359 1.15450 D2 -1.63423 -0.00008 0.00000 0.02700 0.02699 -1.60723 D3 3.06766 0.00006 0.00000 -0.00576 -0.00597 3.06169 D4 0.31253 -0.00008 0.00000 -0.01240 -0.01257 0.29996 D5 -0.62504 0.00035 0.00000 0.05707 0.05724 -0.56780 D6 2.90302 0.00022 0.00000 0.05044 0.05064 2.95366 D7 0.00004 0.00000 0.00000 0.00064 0.00064 0.00068 D8 -2.09845 0.00007 0.00000 -0.00285 -0.00278 -2.10123 D9 2.16999 0.00008 0.00000 -0.00790 -0.00775 2.16224 D10 -2.16991 -0.00008 0.00000 0.00922 0.00906 -2.16085 D11 2.01479 -0.00001 0.00000 0.00572 0.00564 2.02042 D12 0.00004 0.00000 0.00000 0.00067 0.00067 0.00071 D13 2.09853 -0.00007 0.00000 0.00419 0.00411 2.10264 D14 0.00004 0.00000 0.00000 0.00069 0.00069 0.00073 D15 -2.01471 0.00001 0.00000 -0.00436 -0.00427 -2.01898 D16 -1.12038 -0.00002 0.00000 -0.03682 -0.03682 -1.15720 D17 -3.06637 -0.00003 0.00000 -0.01912 -0.01901 -3.08538 D18 0.61883 -0.00022 0.00000 -0.05150 -0.05150 0.56733 D19 1.63469 0.00013 0.00000 -0.03023 -0.03026 1.60442 D20 -0.31130 0.00011 0.00000 -0.01253 -0.01245 -0.32375 D21 -2.90929 -0.00008 0.00000 -0.04491 -0.04495 -2.95424 D22 0.00003 0.00000 0.00000 0.00066 0.00066 0.00070 D23 2.09760 -0.00008 0.00000 -0.00585 -0.00586 2.09174 D24 -2.17084 -0.00006 0.00000 -0.00081 -0.00087 -2.17171 D25 2.17092 0.00006 0.00000 0.00216 0.00222 2.17313 D26 -2.01471 -0.00001 0.00000 -0.00436 -0.00430 -2.01901 D27 0.00004 0.00000 0.00000 0.00069 0.00069 0.00073 D28 -2.09753 0.00008 0.00000 0.00723 0.00724 -2.09029 D29 0.00004 0.00000 0.00000 0.00072 0.00072 0.00075 D30 2.01478 0.00001 0.00000 0.00576 0.00571 2.02049 D31 1.12035 0.00002 0.00000 0.03617 0.03616 1.15651 D32 -1.63471 -0.00013 0.00000 0.02957 0.02959 -1.60512 D33 -0.61886 0.00022 0.00000 0.05092 0.05092 -0.56794 D34 2.90926 0.00008 0.00000 0.04431 0.04435 2.95362 D35 3.06634 0.00003 0.00000 0.01859 0.01847 3.08481 D36 0.31128 -0.00011 0.00000 0.01199 0.01191 0.32318 D37 -1.12094 -0.00006 0.00000 -0.03423 -0.03418 -1.15512 D38 0.62500 -0.00035 0.00000 -0.05760 -0.05777 0.56724 D39 -3.06769 -0.00006 0.00000 0.00527 0.00548 -3.06221 D40 1.63418 0.00008 0.00000 -0.02756 -0.02756 1.60663 D41 -2.90306 -0.00022 0.00000 -0.05094 -0.05114 -2.95420 D42 -0.31256 0.00008 0.00000 0.01193 0.01211 -0.30046 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.076927 0.001800 NO RMS Displacement 0.016316 0.001200 NO Predicted change in Energy=-8.390962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893356 -1.875574 1.861146 2 6 0 -0.451893 -0.568331 1.951977 3 6 0 -0.568157 0.310969 0.888288 4 6 0 0.756632 -0.528725 -0.569662 5 6 0 1.252686 -1.649704 0.074925 6 6 0 0.437698 -2.720089 0.394396 7 1 0 -0.724065 -2.555513 2.675158 8 1 0 0.286530 -0.345128 2.702291 9 1 0 2.166498 -1.538366 0.632251 10 1 0 -0.387266 -2.962864 -0.248726 11 1 0 0.832841 -3.544128 0.958678 12 1 0 -1.747170 -2.100787 1.250090 13 1 0 -0.171129 1.305938 0.965772 14 1 0 -1.406623 0.207896 0.224763 15 1 0 -0.048923 -0.651830 -1.269547 16 1 0 1.398267 0.311250 -0.760305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382759 0.000000 3 C 2.415197 1.384963 0.000000 4 C 3.231917 2.796563 2.141441 0.000000 5 C 2.801268 2.756498 2.796653 1.384975 0.000000 6 C 2.153200 2.801338 3.231562 2.415203 1.382748 7 H 1.074054 2.132126 3.381410 4.102340 3.389580 8 H 2.107586 1.076132 2.109873 3.310647 3.088435 9 H 3.314604 3.088465 3.311182 2.109903 1.076132 10 H 2.426909 3.252853 3.470375 2.708603 2.125695 11 H 2.564816 3.390067 4.102381 3.381462 2.132166 12 H 1.073829 2.125749 2.708790 3.471585 3.253249 13 H 3.383094 2.136426 1.074057 2.565987 3.399512 14 H 2.698525 2.120685 1.074204 2.419378 3.247315 15 H 3.465812 3.247703 2.419263 1.074203 2.120742 16 H 4.111659 3.399004 2.566063 1.074057 2.136386 6 7 8 9 10 6 C 0.000000 7 H 2.564889 0.000000 8 H 3.315068 2.430605 0.000000 9 H 2.107556 3.682854 3.040257 0.000000 10 H 1.073829 2.971273 4.001880 3.054017 0.000000 11 H 1.074054 2.519449 3.684053 2.430695 1.812278 12 H 2.426808 1.812274 3.054040 4.001854 2.199765 13 H 4.111696 4.258937 2.439461 3.696728 4.443466 14 H 3.464591 3.755895 3.051352 3.997832 3.364074 15 H 2.698741 4.431763 3.997761 3.051372 2.549006 16 H 3.383053 4.952276 3.695452 2.439358 3.764261 11 12 13 14 15 11 H 0.000000 12 H 2.970625 0.000000 13 H 4.952894 3.764375 0.000000 14 H 4.430746 2.548977 1.811418 0.000000 15 H 3.756047 3.366317 2.973960 2.194411 0.000000 16 H 4.258938 4.444478 2.536089 2.974634 1.811411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077085 1.206658 -0.182105 2 6 0 1.378244 -0.000379 0.421541 3 6 0 1.070242 -1.208530 -0.181473 4 6 0 -1.071199 -1.207916 -0.180825 5 6 0 -1.378254 0.000821 0.421528 6 6 0 -1.076115 1.207281 -0.182755 7 1 0 1.260361 2.126942 0.340465 8 1 0 1.520102 0.000232 1.488282 9 1 0 -1.520154 0.002157 1.488262 10 1 0 -1.099110 1.278881 -1.253948 11 1 0 -1.259087 2.128056 0.339056 12 1 0 1.100654 1.279029 -1.253233 13 1 0 1.267410 -2.131978 0.330353 14 1 0 1.096449 -1.269945 -1.253599 15 1 0 -1.097961 -1.270124 -1.252892 16 1 0 -1.268678 -2.130865 0.331782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154097 3.7720198 2.3871194 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8037574794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000218 0.000002 0.000177 Ang= -0.03 deg. 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 canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602516361 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003083490 0.003458871 0.000665533 2 6 -0.003832574 -0.001444696 -0.001544349 3 6 0.002229750 -0.003205618 -0.000059100 4 6 -0.001089998 -0.001104743 0.003587921 5 6 -0.002903121 -0.002032330 -0.002568504 6 6 0.002971010 0.003530584 0.000792655 7 1 -0.000805577 0.000679894 0.000234033 8 1 -0.000881304 0.000447423 0.000733408 9 1 0.000627483 -0.000506909 -0.000927905 10 1 0.000586036 -0.000180802 -0.000667387 11 1 0.000336543 -0.000038418 -0.001017487 12 1 -0.000506285 0.000518147 0.000537307 13 1 -0.000270207 -0.000366923 0.000601247 14 1 -0.000651981 0.000951923 0.000634328 15 1 0.000840362 0.000002085 -0.001003903 16 1 0.000266374 -0.000708488 0.000002205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003832574 RMS 0.001608904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513310 RMS 0.000967547 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 --- -0.17527 0.00598 0.01382 0.01449 0.01770 Eigenvalues --- 0.02070 0.04121 0.04699 0.05298 0.06274 Eigenvalues --- 0.06418 0.06422 0.06611 0.06677 0.07031 Eigenvalues --- 0.07917 0.08041 0.08150 0.08259 0.08663 Eigenvalues --- 0.09477 0.09859 0.14838 0.14938 0.14959 Eigenvalues --- 0.15750 0.19165 0.25790 0.36022 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36096 Eigenvalues --- 0.36220 0.36368 0.37469 0.39309 0.39837 Eigenvalues --- 0.41542 0.477311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.67258 -0.48060 -0.18522 -0.18515 0.16902 R13 D36 D20 D35 D17 1 0.16898 -0.13590 0.13497 -0.10684 0.10593 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.16902 -0.00198 -0.17527 2 R2 -0.58104 -0.48060 -0.00001 0.00598 3 R3 0.00413 -0.00247 -0.00112 0.01382 4 R4 0.00341 -0.00056 -0.00001 0.01449 5 R5 -0.06496 -0.18522 0.00197 0.01770 6 R6 -0.00001 0.02214 0.00000 0.02070 7 R7 0.57688 0.67258 0.00000 0.04121 8 R8 -0.00422 -0.00504 0.00043 0.04699 9 R9 -0.00351 -0.00312 0.00000 0.05298 10 R10 -0.06498 -0.18515 -0.00001 0.06274 11 R11 -0.00351 -0.00311 0.00000 0.06418 12 R12 -0.00422 -0.00504 0.00000 0.06422 13 R13 0.06449 0.16898 -0.00002 0.06611 14 R14 -0.00001 0.02212 0.00101 0.06677 15 R15 0.00342 -0.00057 0.00159 0.07031 16 R16 0.00413 -0.00246 0.00000 0.07917 17 A1 0.10947 0.09786 0.00018 0.08041 18 A2 -0.04240 -0.04359 0.00085 0.08150 19 A3 -0.01845 -0.00892 0.00000 0.08259 20 A4 0.04533 -0.02400 0.00000 0.08663 21 A5 0.00719 0.03841 0.00062 0.09477 22 A6 -0.01660 -0.00021 0.00083 0.09859 23 A7 -0.00043 -0.03920 0.00257 0.14838 24 A8 -0.01020 0.02293 0.00002 0.14938 25 A9 0.01007 0.02424 0.00114 0.14959 26 A10 -0.10631 -0.09771 0.00000 0.15750 27 A11 0.04445 0.04047 0.00000 0.19165 28 A12 0.01953 0.02509 0.00084 0.25790 29 A13 -0.04560 -0.02117 -0.00002 0.36022 30 A14 -0.01125 -0.04361 0.00000 0.36030 31 A15 0.01764 0.01492 0.00000 0.36030 32 A16 -0.10638 -0.09763 -0.00001 0.36056 33 A17 -0.01117 -0.04371 0.00000 0.36059 34 A18 -0.04558 -0.02108 0.00000 0.36059 35 A19 0.01955 0.02521 -0.00053 0.36096 36 A20 0.04441 0.04034 -0.00019 0.36220 37 A21 0.01764 0.01490 0.00000 0.36368 38 A22 -0.00032 -0.03907 -0.00021 0.37469 39 A23 0.01002 0.02427 0.00000 0.39309 40 A24 -0.01025 0.02279 0.00052 0.39837 41 A25 0.10941 0.09771 0.00000 0.41542 42 A26 0.00728 0.03865 -0.00765 0.47731 43 A27 0.04535 -0.02410 0.000001000.00000 44 A28 -0.01843 -0.00902 0.000001000.00000 45 A29 -0.04244 -0.04349 0.000001000.00000 46 A30 -0.01660 -0.00020 0.000001000.00000 47 D1 0.05220 0.06954 0.000001000.00000 48 D2 0.05176 0.04023 0.000001000.00000 49 D3 0.16478 0.08809 0.000001000.00000 50 D4 0.16434 0.05878 0.000001000.00000 51 D5 -0.01650 -0.03224 0.000001000.00000 52 D6 -0.01694 -0.06155 0.000001000.00000 53 D7 0.00005 0.00114 0.000001000.00000 54 D8 0.00005 -0.01531 0.000001000.00000 55 D9 0.01064 -0.02035 0.000001000.00000 56 D10 -0.01061 0.02264 0.000001000.00000 57 D11 -0.01061 0.00619 0.000001000.00000 58 D12 -0.00002 0.00115 0.000001000.00000 59 D13 0.00001 0.01765 0.000001000.00000 60 D14 0.00001 0.00120 0.000001000.00000 61 D15 0.01060 -0.00384 0.000001000.00000 62 D16 0.05832 0.02939 0.000001000.00000 63 D17 0.16948 0.10593 0.000001000.00000 64 D18 -0.01128 -0.07166 0.000001000.00000 65 D19 0.05455 0.05843 0.000001000.00000 66 D20 0.16571 0.13497 0.000001000.00000 67 D21 -0.01505 -0.04261 0.000001000.00000 68 D22 -0.00004 0.00112 0.000001000.00000 69 D23 0.00026 -0.00032 0.000001000.00000 70 D24 0.01053 0.00288 0.000001000.00000 71 D25 -0.01054 -0.00057 0.000001000.00000 72 D26 -0.01024 -0.00200 0.000001000.00000 73 D27 0.00003 0.00120 0.000001000.00000 74 D28 -0.00030 0.00267 0.000001000.00000 75 D29 0.00000 0.00123 0.000001000.00000 76 D30 0.01027 0.00443 0.000001000.00000 77 D31 -0.05821 -0.03042 0.000001000.00000 78 D32 -0.05444 -0.05949 0.000001000.00000 79 D33 0.01134 0.07066 0.000001000.00000 80 D34 0.01510 0.04160 0.000001000.00000 81 D35 -0.16939 -0.10684 0.000001000.00000 82 D36 -0.16562 -0.13590 0.000001000.00000 83 D37 -0.05231 -0.07063 0.000001000.00000 84 D38 0.01645 0.03130 0.000001000.00000 85 D39 -0.16487 -0.08901 0.000001000.00000 86 D40 -0.05188 -0.04127 0.000001000.00000 87 D41 0.01689 0.06066 0.000001000.00000 88 D42 -0.16443 -0.05964 0.000001000.00000 RFO step: Lambda0=2.236545242D-05 Lambda=-5.53850160D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01390285 RMS(Int)= 0.00017611 Iteration 2 RMS(Cart)= 0.00019527 RMS(Int)= 0.00007785 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 -0.00451 0.00000 -0.00355 -0.00355 2.60948 R2 4.06896 0.00253 0.00000 -0.02557 -0.02557 4.04339 R3 2.02967 -0.00038 0.00000 -0.00022 -0.00022 2.02944 R4 2.02924 -0.00001 0.00000 0.00082 0.00082 2.03006 R5 2.61720 -0.00265 0.00000 -0.00667 -0.00667 2.61053 R6 2.03359 0.00000 0.00000 0.00080 0.00080 2.03439 R7 4.04674 0.00012 0.00000 -0.00955 -0.00954 4.03719 R8 2.02967 -0.00040 0.00000 -0.00034 -0.00034 2.02934 R9 2.02995 0.00003 0.00000 0.00045 0.00045 2.03040 R10 2.61722 -0.00265 0.00000 -0.00665 -0.00665 2.61058 R11 2.02995 0.00002 0.00000 0.00044 0.00044 2.03039 R12 2.02967 -0.00040 0.00000 -0.00033 -0.00033 2.02934 R13 2.61302 -0.00451 0.00000 -0.00358 -0.00358 2.60943 R14 2.03359 0.00000 0.00000 0.00080 0.00080 2.03439 R15 2.02924 -0.00001 0.00000 0.00083 0.00083 2.03007 R16 2.02967 -0.00038 0.00000 -0.00023 -0.00023 2.02944 A1 1.79075 0.00036 0.00000 0.01277 0.01269 1.80344 A2 2.09253 -0.00024 0.00000 -0.00612 -0.00639 2.08613 A3 2.08232 -0.00037 0.00000 -0.00547 -0.00567 2.07665 A4 1.74217 0.00098 0.00000 0.01504 0.01510 1.75727 A5 1.59243 -0.00015 0.00000 0.00801 0.00807 1.60050 A6 2.00846 0.00004 0.00000 -0.00535 -0.00559 2.00287 A7 2.12112 -0.00020 0.00000 0.00028 0.00023 2.12135 A8 2.04987 0.00000 0.00000 0.00023 0.00024 2.05011 A9 2.05038 0.00011 0.00000 0.00087 0.00089 2.05127 A10 1.79467 0.00068 0.00000 0.00982 0.00975 1.80442 A11 2.09636 -0.00067 0.00000 -0.00828 -0.00838 2.08798 A12 2.07032 0.00013 0.00000 0.00242 0.00236 2.07268 A13 1.75552 0.00055 0.00000 0.01040 0.01048 1.76600 A14 1.59551 -0.00003 0.00000 0.00117 0.00117 1.59668 A15 2.00642 -0.00003 0.00000 -0.00467 -0.00474 2.00169 A16 1.79475 0.00068 0.00000 0.00989 0.00981 1.80456 A17 1.59539 -0.00003 0.00000 0.00107 0.00107 1.59646 A18 1.75561 0.00055 0.00000 0.01049 0.01058 1.76618 A19 2.07039 0.00013 0.00000 0.00252 0.00245 2.07285 A20 2.09628 -0.00067 0.00000 -0.00839 -0.00849 2.08779 A21 2.00641 -0.00003 0.00000 -0.00468 -0.00475 2.00167 A22 2.12113 -0.00021 0.00000 0.00028 0.00023 2.12136 A23 2.05041 0.00010 0.00000 0.00088 0.00090 2.05132 A24 2.04984 0.00000 0.00000 0.00022 0.00023 2.05007 A25 1.79069 0.00036 0.00000 0.01269 0.01262 1.80330 A26 1.59253 -0.00014 0.00000 0.00812 0.00819 1.60072 A27 1.74209 0.00098 0.00000 0.01493 0.01500 1.75709 A28 2.08224 -0.00037 0.00000 -0.00556 -0.00576 2.07649 A29 2.09261 -0.00024 0.00000 -0.00602 -0.00629 2.08632 A30 2.00847 0.00004 0.00000 -0.00534 -0.00558 2.00289 D1 1.15450 -0.00104 0.00000 -0.02288 -0.02289 1.13160 D2 -1.60723 -0.00078 0.00000 -0.02713 -0.02712 -1.63435 D3 3.06169 0.00032 0.00000 0.00176 0.00166 3.06335 D4 0.29996 0.00058 0.00000 -0.00248 -0.00257 0.29739 D5 -0.56780 -0.00097 0.00000 -0.03837 -0.03830 -0.60610 D6 2.95366 -0.00070 0.00000 -0.04262 -0.04253 2.91113 D7 0.00068 0.00000 0.00000 0.00066 0.00066 0.00133 D8 -2.10123 0.00036 0.00000 0.00222 0.00225 -2.09898 D9 2.16224 0.00025 0.00000 0.00442 0.00448 2.16672 D10 -2.16085 -0.00025 0.00000 -0.00307 -0.00312 -2.16398 D11 2.02042 0.00012 0.00000 -0.00150 -0.00153 2.01889 D12 0.00071 0.00000 0.00000 0.00070 0.00070 0.00141 D13 2.10264 -0.00037 0.00000 -0.00084 -0.00087 2.10177 D14 0.00073 0.00000 0.00000 0.00073 0.00073 0.00146 D15 -2.01898 -0.00012 0.00000 0.00292 0.00296 -2.01602 D16 -1.15720 0.00088 0.00000 0.02375 0.02375 -1.13344 D17 -3.08538 0.00003 0.00000 0.00770 0.00777 -3.07760 D18 0.56733 0.00128 0.00000 0.03166 0.03166 0.59899 D19 1.60442 0.00060 0.00000 0.02787 0.02785 1.63227 D20 -0.32375 -0.00026 0.00000 0.01182 0.01187 -0.31188 D21 -2.95424 0.00100 0.00000 0.03578 0.03575 -2.91848 D22 0.00070 0.00000 0.00000 0.00066 0.00066 0.00135 D23 2.09174 0.00023 0.00000 0.00513 0.00511 2.09685 D24 -2.17171 0.00025 0.00000 0.00181 0.00175 -2.16996 D25 2.17313 -0.00026 0.00000 -0.00044 -0.00038 2.17275 D26 -2.01901 -0.00002 0.00000 0.00404 0.00407 -2.01494 D27 0.00073 0.00000 0.00000 0.00071 0.00071 0.00144 D28 -2.09029 -0.00023 0.00000 -0.00374 -0.00372 -2.09401 D29 0.00075 0.00000 0.00000 0.00073 0.00073 0.00149 D30 2.02049 0.00002 0.00000 -0.00259 -0.00262 2.01787 D31 1.15651 -0.00088 0.00000 -0.02437 -0.02437 1.13214 D32 -1.60512 -0.00059 0.00000 -0.02848 -0.02846 -1.63358 D33 -0.56794 -0.00128 0.00000 -0.03223 -0.03222 -0.60017 D34 2.95362 -0.00100 0.00000 -0.03634 -0.03632 2.91730 D35 3.08481 -0.00002 0.00000 -0.00821 -0.00828 3.07654 D36 0.32318 0.00026 0.00000 -0.01232 -0.01237 0.31081 D37 -1.15512 0.00104 0.00000 0.02225 0.02227 -1.13285 D38 0.56724 0.00097 0.00000 0.03781 0.03774 0.60498 D39 -3.06221 -0.00031 0.00000 -0.00226 -0.00215 -3.06436 D40 1.60663 0.00078 0.00000 0.02651 0.02650 1.63313 D41 -2.95420 0.00071 0.00000 0.04206 0.04197 -2.91223 D42 -0.30046 -0.00058 0.00000 0.00199 0.00208 -0.29838 Item Value Threshold Converged? Maximum Force 0.004513 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.065899 0.001800 NO RMS Displacement 0.013905 0.001200 NO Predicted change in Energy=-2.712787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886297 -1.876332 1.858109 2 6 0 -0.463397 -0.565327 1.954266 3 6 0 -0.566338 0.307292 0.888297 4 6 0 0.755813 -0.530190 -0.565905 5 6 0 1.253338 -1.654592 0.063868 6 6 0 0.435938 -2.715503 0.400142 7 1 0 -0.725229 -2.546186 2.681937 8 1 0 0.252749 -0.329768 2.722781 9 1 0 2.183158 -1.555740 0.597378 10 1 0 -0.384319 -2.965901 -0.246796 11 1 0 0.841874 -3.542355 0.952289 12 1 0 -1.746255 -2.103010 1.255504 13 1 0 -0.174155 1.303014 0.977439 14 1 0 -1.403930 0.212844 0.222007 15 1 0 -0.047216 -0.644885 -1.270465 16 1 0 1.406839 0.301653 -0.759354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380878 0.000000 3 C 2.410628 1.381431 0.000000 4 C 3.222494 2.799816 2.136390 0.000000 5 C 2.801162 2.776199 2.799981 1.381458 0.000000 6 C 2.139669 2.801314 3.221823 2.410635 1.380853 7 H 1.073936 2.126467 3.374126 4.099537 3.400581 8 H 2.106406 1.076555 2.107625 3.332971 3.134670 9 H 3.333733 3.134695 3.333954 2.107675 1.076555 10 H 2.422761 3.257865 3.469202 2.708214 2.120840 11 H 2.565680 3.401526 4.099626 3.374235 2.126557 12 H 1.074264 2.120957 2.708616 3.471547 3.258624 13 H 3.375051 2.128040 1.073879 2.570484 3.408780 14 H 2.703596 2.119168 1.074441 2.416071 3.251676 15 H 3.465328 3.252450 2.415861 1.074438 2.119291 16 H 4.105266 3.407811 2.570644 1.073881 2.127946 6 7 8 9 10 6 C 0.000000 7 H 2.565846 0.000000 8 H 3.334658 2.422936 0.000000 9 H 2.106354 3.712826 3.121990 0.000000 10 H 1.074266 2.978231 4.021622 3.048462 0.000000 11 H 1.073935 2.537685 3.715161 2.423147 1.809324 12 H 2.422551 1.809311 3.048493 4.021556 2.203714 13 H 4.105358 4.245626 2.427848 3.724762 4.445960 14 H 3.462955 3.758209 3.048423 4.016963 3.371024 15 H 2.704038 4.438032 4.016876 3.048453 2.559033 16 H 3.374953 4.949584 3.722349 2.427613 3.761366 11 12 13 14 15 11 H 0.000000 12 H 2.976921 0.000000 13 H 4.950813 3.761625 0.000000 14 H 4.436041 2.559000 1.808728 0.000000 15 H 3.758517 3.375408 2.977163 2.191768 0.000000 16 H 4.245622 4.447928 2.553177 2.978486 1.808714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070662 1.204510 -0.178876 2 6 0 1.388096 -0.001001 0.415095 3 6 0 1.067372 -1.206116 -0.179201 4 6 0 -1.069018 -1.205105 -0.177947 5 6 0 -1.388103 0.001098 0.415082 6 6 0 -1.069006 1.205529 -0.180131 7 1 0 1.269898 2.120996 0.344282 8 1 0 1.560972 -0.000632 1.477678 9 1 0 -1.561016 0.002869 1.477658 10 1 0 -1.100483 1.281139 -1.251271 11 1 0 -1.267784 2.122973 0.341518 12 1 0 1.103231 1.281651 -1.249872 13 1 0 1.275538 -2.124619 0.336778 14 1 0 1.094516 -1.277334 -1.250935 15 1 0 -1.097252 -1.277892 -1.249545 16 1 0 -1.277638 -2.122637 0.339578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390746 3.7645438 2.3849109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9464400694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000000 0.000130 Ang= 0.02 deg. 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 canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602786129 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268316 -0.000243126 0.000808109 2 6 -0.000270048 -0.000243466 0.000050773 3 6 -0.000008534 0.000436529 -0.000309512 4 6 -0.000056988 0.000470821 -0.000255455 5 6 -0.000138327 -0.000325805 -0.000093684 6 6 0.000632023 -0.000473906 0.000402313 7 1 -0.000441471 -0.000029867 0.000098577 8 1 -0.000139312 0.000063769 -0.000136287 9 1 -0.000116951 0.000052684 -0.000160974 10 1 -0.000173894 0.000213951 0.000199977 11 1 -0.000034718 -0.000274993 -0.000335783 12 1 0.000240088 -0.000036617 -0.000256171 13 1 0.000122355 0.000037899 -0.000127318 14 1 0.000031157 0.000141544 0.000090238 15 1 0.000145528 0.000059412 -0.000029203 16 1 -0.000059225 0.000151170 0.000054401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808109 RMS 0.000260298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627174 RMS 0.000190537 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 --- -0.17127 0.00594 0.01425 0.01519 0.01696 Eigenvalues --- 0.02064 0.04146 0.04602 0.05328 0.06282 Eigenvalues --- 0.06454 0.06468 0.06648 0.06733 0.07229 Eigenvalues --- 0.07883 0.08040 0.08277 0.08428 0.08687 Eigenvalues --- 0.09567 0.09913 0.14500 0.14957 0.14960 Eigenvalues --- 0.15911 0.19247 0.25527 0.36023 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36094 Eigenvalues --- 0.36235 0.36368 0.37419 0.39334 0.39853 Eigenvalues --- 0.41566 0.483701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.65466 -0.50090 -0.18053 -0.18051 0.17259 R1 D20 D36 D17 D35 1 0.17257 0.13460 -0.13443 0.11238 -0.11220 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.17257 -0.00045 -0.17127 2 R2 -0.58023 -0.50090 0.00002 0.00594 3 R3 0.00416 -0.00216 0.00000 0.01425 4 R4 0.00345 -0.00070 0.00024 0.01519 5 R5 -0.06472 -0.18053 0.00000 0.01696 6 R6 0.00000 0.02189 0.00000 0.02064 7 R7 0.57847 0.65466 0.00000 0.04146 8 R8 -0.00419 -0.00469 0.00003 0.04602 9 R9 -0.00348 -0.00419 0.00001 0.05328 10 R10 -0.06475 -0.18051 0.00000 0.06282 11 R11 -0.00348 -0.00418 0.00016 0.06454 12 R12 -0.00419 -0.00469 0.00000 0.06468 13 R13 0.06451 0.17259 0.00000 0.06648 14 R14 0.00000 0.02187 0.00008 0.06733 15 R15 0.00345 -0.00071 -0.00013 0.07229 16 R16 0.00415 -0.00216 0.00000 0.07883 17 A1 0.10890 0.09762 -0.00011 0.08040 18 A2 -0.04534 -0.04062 0.00000 0.08277 19 A3 -0.02072 -0.01545 -0.00047 0.08428 20 A4 0.04619 -0.01776 0.00000 0.08687 21 A5 0.00821 0.03825 0.00002 0.09567 22 A6 -0.01828 -0.00413 0.00004 0.09913 23 A7 -0.00027 -0.04146 0.00063 0.14500 24 A8 -0.00991 0.02389 -0.00008 0.14957 25 A9 0.00995 0.02311 0.00000 0.14960 26 A10 -0.10749 -0.09776 0.00000 0.15911 27 A11 0.04633 0.04393 0.00000 0.19247 28 A12 0.02069 0.02543 0.00103 0.25527 29 A13 -0.04615 -0.03039 -0.00004 0.36023 30 A14 -0.00992 -0.03492 0.00000 0.36030 31 A15 0.01852 0.01519 0.00000 0.36030 32 A16 -0.10755 -0.09781 -0.00006 0.36057 33 A17 -0.00983 -0.03481 0.00000 0.36059 34 A18 -0.04613 -0.03047 0.00000 0.36059 35 A19 0.02073 0.02540 0.00004 0.36094 36 A20 0.04629 0.04399 -0.00007 0.36235 37 A21 0.01852 0.01519 0.00000 0.36368 38 A22 -0.00008 -0.04128 -0.00051 0.37419 39 A23 0.00986 0.02305 0.00000 0.39334 40 A24 -0.01000 0.02378 0.00025 0.39853 41 A25 0.10884 0.09761 0.00000 0.41566 42 A26 0.00830 0.03828 0.00091 0.48370 43 A27 0.04621 -0.01769 0.000001000.00000 44 A28 -0.02068 -0.01537 0.000001000.00000 45 A29 -0.04538 -0.04071 0.000001000.00000 46 A30 -0.01828 -0.00413 0.000001000.00000 47 D1 0.05345 0.07248 0.000001000.00000 48 D2 0.05208 0.05042 0.000001000.00000 49 D3 0.16524 0.09932 0.000001000.00000 50 D4 0.16388 0.07726 0.000001000.00000 51 D5 -0.01494 -0.02664 0.000001000.00000 52 D6 -0.01631 -0.04870 0.000001000.00000 53 D7 0.00008 -0.00014 0.000001000.00000 54 D8 0.00035 -0.01221 0.000001000.00000 55 D9 0.01152 -0.01434 0.000001000.00000 56 D10 -0.01147 0.01394 0.000001000.00000 57 D11 -0.01120 0.00188 0.000001000.00000 58 D12 -0.00003 -0.00025 0.000001000.00000 59 D13 -0.00026 0.01182 0.000001000.00000 60 D14 0.00001 -0.00025 0.000001000.00000 61 D15 0.01118 -0.00237 0.000001000.00000 62 D16 0.05618 0.02669 0.000001000.00000 63 D17 0.16720 0.11238 0.000001000.00000 64 D18 -0.01269 -0.06452 0.000001000.00000 65 D19 0.05346 0.04891 0.000001000.00000 66 D20 0.16449 0.13460 0.000001000.00000 67 D21 -0.01541 -0.04230 0.000001000.00000 68 D22 -0.00007 -0.00025 0.000001000.00000 69 D23 0.00066 -0.00027 0.000001000.00000 70 D24 0.01173 0.00352 0.000001000.00000 71 D25 -0.01177 -0.00400 0.000001000.00000 72 D26 -0.01104 -0.00402 0.000001000.00000 73 D27 0.00003 -0.00023 0.000001000.00000 74 D28 -0.00073 -0.00023 0.000001000.00000 75 D29 0.00000 -0.00025 0.000001000.00000 76 D30 0.01107 0.00354 0.000001000.00000 77 D31 -0.05608 -0.02643 0.000001000.00000 78 D32 -0.05336 -0.04866 0.000001000.00000 79 D33 0.01274 0.06471 0.000001000.00000 80 D34 0.01546 0.04248 0.000001000.00000 81 D35 -0.16712 -0.11220 0.000001000.00000 82 D36 -0.16440 -0.13443 0.000001000.00000 83 D37 -0.05355 -0.07232 0.000001000.00000 84 D38 0.01490 0.02684 0.000001000.00000 85 D39 -0.16532 -0.09920 0.000001000.00000 86 D40 -0.05219 -0.05024 0.000001000.00000 87 D41 0.01625 0.04892 0.000001000.00000 88 D42 -0.16397 -0.07711 0.000001000.00000 RFO step: Lambda0=1.197694896D-06 Lambda=-1.70106235D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254644 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60948 0.00032 0.00000 0.00193 0.00193 2.61141 R2 4.04339 0.00041 0.00000 -0.00376 -0.00376 4.03963 R3 2.02944 0.00003 0.00000 0.00016 0.00016 2.02960 R4 2.03006 -0.00004 0.00000 0.00007 0.00007 2.03014 R5 2.61053 0.00062 0.00000 0.00110 0.00110 2.61163 R6 2.03439 -0.00018 0.00000 -0.00013 -0.00013 2.03427 R7 4.03719 -0.00009 0.00000 -0.00132 -0.00132 4.03587 R8 2.02934 0.00007 0.00000 0.00026 0.00026 2.02960 R9 2.03040 -0.00009 0.00000 -0.00018 -0.00018 2.03022 R10 2.61058 0.00063 0.00000 0.00114 0.00114 2.61171 R11 2.03039 -0.00010 0.00000 -0.00019 -0.00019 2.03020 R12 2.02934 0.00007 0.00000 0.00027 0.00027 2.02961 R13 2.60943 0.00032 0.00000 0.00190 0.00190 2.61133 R14 2.03439 -0.00018 0.00000 -0.00013 -0.00013 2.03427 R15 2.03007 -0.00004 0.00000 0.00008 0.00008 2.03015 R16 2.02944 0.00003 0.00000 0.00015 0.00015 2.02960 A1 1.80344 -0.00008 0.00000 0.00160 0.00159 1.80503 A2 2.08613 0.00011 0.00000 0.00048 0.00047 2.08660 A3 2.07665 -0.00005 0.00000 -0.00076 -0.00076 2.07589 A4 1.75727 0.00030 0.00000 0.00292 0.00292 1.76020 A5 1.60050 -0.00027 0.00000 -0.00200 -0.00200 1.59850 A6 2.00287 -0.00005 0.00000 -0.00114 -0.00114 2.00173 A7 2.12135 0.00049 0.00000 0.00124 0.00124 2.12259 A8 2.05011 -0.00021 0.00000 -0.00013 -0.00013 2.04998 A9 2.05127 -0.00027 0.00000 -0.00077 -0.00077 2.05050 A10 1.80442 0.00000 0.00000 0.00111 0.00111 1.80553 A11 2.08798 0.00005 0.00000 0.00019 0.00019 2.08818 A12 2.07268 0.00002 0.00000 0.00070 0.00070 2.07338 A13 1.76600 -0.00001 0.00000 -0.00052 -0.00052 1.76549 A14 1.59668 -0.00005 0.00000 -0.00138 -0.00138 1.59530 A15 2.00169 -0.00005 0.00000 -0.00056 -0.00056 2.00113 A16 1.80456 0.00000 0.00000 0.00119 0.00118 1.80574 A17 1.59646 -0.00005 0.00000 -0.00153 -0.00153 1.59493 A18 1.76618 0.00000 0.00000 -0.00036 -0.00036 1.76582 A19 2.07285 0.00002 0.00000 0.00080 0.00080 2.07365 A20 2.08779 0.00005 0.00000 0.00007 0.00007 2.08785 A21 2.00167 -0.00005 0.00000 -0.00058 -0.00058 2.00109 A22 2.12136 0.00049 0.00000 0.00124 0.00124 2.12260 A23 2.05132 -0.00028 0.00000 -0.00078 -0.00078 2.05054 A24 2.05007 -0.00020 0.00000 -0.00013 -0.00013 2.04994 A25 1.80330 -0.00008 0.00000 0.00152 0.00152 1.80482 A26 1.60072 -0.00027 0.00000 -0.00186 -0.00185 1.59887 A27 1.75709 0.00030 0.00000 0.00278 0.00277 1.75986 A28 2.07649 -0.00005 0.00000 -0.00086 -0.00086 2.07563 A29 2.08632 0.00012 0.00000 0.00060 0.00059 2.08691 A30 2.00289 -0.00005 0.00000 -0.00112 -0.00112 2.00177 D1 1.13160 -0.00020 0.00000 -0.00369 -0.00369 1.12791 D2 -1.63435 -0.00017 0.00000 -0.00450 -0.00450 -1.63886 D3 3.06335 0.00017 0.00000 0.00128 0.00128 3.06462 D4 0.29739 0.00020 0.00000 0.00046 0.00046 0.29785 D5 -0.60610 0.00018 0.00000 -0.00201 -0.00201 -0.60811 D6 2.91113 0.00021 0.00000 -0.00283 -0.00283 2.90830 D7 0.00133 0.00000 0.00000 0.00060 0.00060 0.00194 D8 -2.09898 0.00014 0.00000 0.00178 0.00178 -2.09720 D9 2.16672 0.00022 0.00000 0.00300 0.00300 2.16972 D10 -2.16398 -0.00022 0.00000 -0.00175 -0.00176 -2.16573 D11 2.01889 -0.00008 0.00000 -0.00058 -0.00058 2.01831 D12 0.00141 0.00000 0.00000 0.00064 0.00064 0.00205 D13 2.10177 -0.00015 0.00000 -0.00050 -0.00050 2.10127 D14 0.00146 0.00000 0.00000 0.00068 0.00068 0.00213 D15 -2.01602 0.00007 0.00000 0.00190 0.00190 -2.01413 D16 -1.13344 0.00017 0.00000 0.00333 0.00333 -1.13011 D17 -3.07760 0.00015 0.00000 0.00310 0.00310 -3.07450 D18 0.59899 0.00012 0.00000 0.00258 0.00258 0.60157 D19 1.63227 0.00016 0.00000 0.00428 0.00428 1.63655 D20 -0.31188 0.00014 0.00000 0.00405 0.00405 -0.30784 D21 -2.91848 0.00011 0.00000 0.00353 0.00353 -2.91495 D22 0.00135 0.00000 0.00000 0.00060 0.00060 0.00196 D23 2.09685 0.00000 0.00000 0.00119 0.00119 2.09805 D24 -2.16996 -0.00005 0.00000 0.00020 0.00020 -2.16975 D25 2.17275 0.00005 0.00000 0.00104 0.00104 2.17379 D26 -2.01494 0.00005 0.00000 0.00164 0.00164 -2.01331 D27 0.00144 0.00000 0.00000 0.00065 0.00065 0.00208 D28 -2.09401 -0.00001 0.00000 0.00009 0.00009 -2.09392 D29 0.00149 0.00000 0.00000 0.00068 0.00068 0.00217 D30 2.01787 -0.00006 0.00000 -0.00031 -0.00031 2.01756 D31 1.13214 -0.00016 0.00000 -0.00389 -0.00389 1.12825 D32 -1.63358 -0.00015 0.00000 -0.00484 -0.00484 -1.63842 D33 -0.60017 -0.00011 0.00000 -0.00305 -0.00305 -0.60321 D34 2.91730 -0.00010 0.00000 -0.00399 -0.00399 2.91330 D35 3.07654 -0.00014 0.00000 -0.00348 -0.00348 3.07306 D36 0.31081 -0.00013 0.00000 -0.00443 -0.00443 0.30639 D37 -1.13285 0.00021 0.00000 0.00312 0.00312 -1.12973 D38 0.60498 -0.00018 0.00000 0.00154 0.00154 0.60652 D39 -3.06436 -0.00016 0.00000 -0.00166 -0.00166 -3.06602 D40 1.63313 0.00018 0.00000 0.00393 0.00393 1.63706 D41 -2.91223 -0.00021 0.00000 0.00235 0.00235 -2.90988 D42 -0.29838 -0.00019 0.00000 -0.00085 -0.00085 -0.29923 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.010044 0.001800 NO RMS Displacement 0.002546 0.001200 NO Predicted change in Energy=-7.910516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885033 -1.877883 1.858725 2 6 0 -0.464977 -0.564862 1.954517 3 6 0 -0.566114 0.307802 0.887656 4 6 0 0.756054 -0.529191 -0.565783 5 6 0 1.253380 -1.655322 0.062374 6 6 0 0.435556 -2.716237 0.401712 7 1 0 -0.726138 -2.546469 2.684113 8 1 0 0.247805 -0.326766 2.725282 9 1 0 2.185466 -1.557998 0.592063 10 1 0 -0.386205 -2.965977 -0.243643 11 1 0 0.842481 -3.544599 0.951020 12 1 0 -1.743981 -2.106173 1.255220 13 1 0 -0.173478 1.303499 0.976752 14 1 0 -1.402335 0.213876 0.219725 15 1 0 -0.047391 -0.641462 -1.270108 16 1 0 1.407482 0.302777 -0.758129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381900 0.000000 3 C 2.412862 1.382015 0.000000 4 C 3.223411 2.800733 2.135690 0.000000 5 C 2.801646 2.778859 2.800982 1.382058 0.000000 6 C 2.137680 2.801888 3.222467 2.412870 1.381857 7 H 1.074020 2.127740 3.376348 4.102210 3.403843 8 H 2.107180 1.076488 2.107608 3.336226 3.141229 9 H 3.336873 3.141249 3.337630 2.107669 1.076488 10 H 2.419241 3.256296 3.468404 2.710435 2.121250 11 H 2.566354 3.405185 4.102335 3.376515 2.127886 12 H 1.074303 2.121440 2.711042 3.471758 3.257349 13 H 3.377185 2.128796 1.074018 2.569474 3.409785 14 H 2.707282 2.120042 1.074345 2.414087 3.251381 15 H 3.466984 3.252453 2.413736 1.074338 2.120241 16 H 4.105950 3.408423 2.569769 1.074022 2.128643 6 7 8 9 10 6 C 0.000000 7 H 2.566652 0.000000 8 H 3.338233 2.424323 0.000000 9 H 2.107116 3.719029 3.133861 0.000000 10 H 1.074311 2.977128 4.022675 3.048655 0.000000 11 H 1.074016 2.541739 3.722378 2.424674 1.808781 12 H 2.418891 1.808757 3.048703 4.022540 2.197591 13 H 4.106078 4.247678 2.427468 3.728373 4.445564 14 H 3.463600 3.761642 3.048454 4.018767 3.370266 15 H 2.707935 4.441352 4.018621 3.048503 2.563551 16 H 3.377028 4.951723 3.724960 2.427089 3.763875 11 12 13 14 15 11 H 0.000000 12 H 2.975129 0.000000 13 H 4.953473 3.764291 0.000000 14 H 4.438482 2.563513 1.808441 0.000000 15 H 3.762111 3.376548 2.974417 2.187939 0.000000 16 H 4.247672 4.448408 2.551606 2.976436 1.808415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069998 1.205578 -0.177910 2 6 0 1.389426 -0.001540 0.414103 3 6 0 1.066689 -1.207282 -0.179186 4 6 0 -1.068999 -1.205867 -0.177372 5 6 0 -1.389431 0.001435 0.414092 6 6 0 -1.067681 1.207001 -0.179723 7 1 0 1.272372 2.121841 0.344608 8 1 0 1.566911 -0.002037 1.475859 9 1 0 -1.566946 0.002935 1.475842 10 1 0 -1.096872 1.282723 -1.250965 11 1 0 -1.269363 2.124660 0.340600 12 1 0 1.100718 1.283545 -1.248940 13 1 0 1.274301 -2.125830 0.337226 14 1 0 1.092052 -1.279953 -1.250771 15 1 0 -1.095887 -1.280827 -1.248755 16 1 0 -1.277301 -2.123005 0.341274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339093 3.7646013 2.3825313 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8734832569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000128 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602794679 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275053 0.000385806 0.000465037 2 6 -0.000339841 -0.000279976 -0.000289865 3 6 -0.000115061 -0.000029817 0.000266172 4 6 0.000179725 -0.000210837 -0.000052274 5 6 -0.000458426 -0.000195170 -0.000161514 6 6 0.000646995 0.000147760 0.000046263 7 1 -0.000291203 0.000074650 0.000074823 8 1 -0.000003820 -0.000022140 -0.000152000 9 1 -0.000140137 0.000066048 -0.000001822 10 1 -0.000078760 0.000192783 0.000121307 11 1 0.000036237 -0.000113263 -0.000264032 12 1 0.000186028 0.000042662 -0.000174731 13 1 0.000052201 -0.000062966 -0.000003234 14 1 -0.000030791 0.000063135 0.000108855 15 1 0.000106337 -0.000041609 -0.000036019 16 1 -0.000024536 -0.000017064 0.000053035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646995 RMS 0.000203819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487654 RMS 0.000118518 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 --- -0.16822 0.00560 0.01423 0.01478 0.01758 Eigenvalues --- 0.02063 0.04141 0.04959 0.05320 0.06285 Eigenvalues --- 0.06372 0.06466 0.06653 0.06857 0.07217 Eigenvalues --- 0.07878 0.07953 0.08212 0.08286 0.08697 Eigenvalues --- 0.09570 0.09894 0.13546 0.14967 0.14970 Eigenvalues --- 0.15931 0.19266 0.24709 0.36023 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36101 Eigenvalues --- 0.36242 0.36368 0.37247 0.39336 0.39839 Eigenvalues --- 0.41573 0.496141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.66017 -0.49614 -0.18306 -0.18300 0.16796 R1 D20 D36 D17 D35 1 0.16786 0.12750 -0.12579 0.10857 -0.10683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.16786 -0.00013 -0.16822 2 R2 -0.58002 -0.49614 0.00007 0.00560 3 R3 0.00416 -0.00252 0.00001 0.01423 4 R4 0.00345 -0.00142 0.00015 0.01478 5 R5 -0.06465 -0.18300 -0.00007 0.01758 6 R6 0.00000 0.02110 0.00000 0.02063 7 R7 0.57893 0.66017 0.00000 0.04141 8 R8 -0.00419 -0.00528 0.00014 0.04959 9 R9 -0.00348 -0.00482 0.00001 0.05320 10 R10 -0.06468 -0.18306 -0.00001 0.06285 11 R11 -0.00348 -0.00482 0.00008 0.06372 12 R12 -0.00419 -0.00528 0.00000 0.06466 13 R13 0.06452 0.16796 0.00000 0.06653 14 R14 0.00000 0.02109 0.00014 0.06857 15 R15 0.00345 -0.00142 0.00000 0.07217 16 R16 0.00416 -0.00252 0.00000 0.07878 17 A1 0.10861 0.09419 -0.00011 0.07953 18 A2 -0.04573 -0.04039 -0.00009 0.08212 19 A3 -0.02075 -0.01609 0.00000 0.08286 20 A4 0.04625 -0.01963 0.00000 0.08697 21 A5 0.00845 0.04210 -0.00003 0.09570 22 A6 -0.01835 -0.00314 0.00009 0.09894 23 A7 -0.00024 -0.04122 0.00044 0.13546 24 A8 -0.00984 0.02281 0.00000 0.14967 25 A9 0.00993 0.02291 0.00002 0.14970 26 A10 -0.10771 -0.10104 0.00000 0.15931 27 A11 0.04636 0.04460 0.00000 0.19266 28 A12 0.02061 0.02324 0.00048 0.24709 29 A13 -0.04620 -0.03074 0.00000 0.36023 30 A14 -0.00953 -0.02919 0.00000 0.36030 31 A15 0.01844 0.01569 0.00000 0.36030 32 A16 -0.10777 -0.10134 -0.00001 0.36057 33 A17 -0.00945 -0.02873 0.00000 0.36059 34 A18 -0.04618 -0.03109 0.00000 0.36059 35 A19 0.02067 0.02296 -0.00004 0.36101 36 A20 0.04631 0.04495 -0.00010 0.36242 37 A21 0.01844 0.01575 0.00000 0.36368 38 A22 0.00001 -0.04099 -0.00029 0.37247 39 A23 0.00981 0.02272 0.00000 0.39336 40 A24 -0.00996 0.02278 0.00011 0.39839 41 A25 0.10855 0.09444 0.00000 0.41573 42 A26 0.00853 0.04178 -0.00076 0.49614 43 A27 0.04627 -0.01930 0.000001000.00000 44 A28 -0.02069 -0.01574 0.000001000.00000 45 A29 -0.04578 -0.04079 0.000001000.00000 46 A30 -0.01835 -0.00318 0.000001000.00000 47 D1 0.05377 0.08043 0.000001000.00000 48 D2 0.05216 0.06148 0.000001000.00000 49 D3 0.16551 0.10274 0.000001000.00000 50 D4 0.16390 0.08379 0.000001000.00000 51 D5 -0.01456 -0.02087 0.000001000.00000 52 D6 -0.01617 -0.03981 0.000001000.00000 53 D7 0.00010 -0.00214 0.000001000.00000 54 D8 0.00055 -0.01417 0.000001000.00000 55 D9 0.01177 -0.01796 0.000001000.00000 56 D10 -0.01170 0.01344 0.000001000.00000 57 D11 -0.01126 0.00141 0.000001000.00000 58 D12 -0.00003 -0.00238 0.000001000.00000 59 D13 -0.00043 0.00955 0.000001000.00000 60 D14 0.00001 -0.00247 0.000001000.00000 61 D15 0.01123 -0.00626 0.000001000.00000 62 D16 0.05548 0.02043 0.000001000.00000 63 D17 0.16676 0.10857 0.000001000.00000 64 D18 -0.01317 -0.06674 0.000001000.00000 65 D19 0.05305 0.03935 0.000001000.00000 66 D20 0.16433 0.12750 0.000001000.00000 67 D21 -0.01561 -0.04782 0.000001000.00000 68 D22 -0.00010 -0.00231 0.000001000.00000 69 D23 0.00072 -0.00363 0.000001000.00000 70 D24 0.01189 0.00216 0.000001000.00000 71 D25 -0.01196 -0.00685 0.000001000.00000 72 D26 -0.01114 -0.00817 0.000001000.00000 73 D27 0.00004 -0.00238 0.000001000.00000 74 D28 -0.00082 -0.00118 0.000001000.00000 75 D29 0.00000 -0.00250 0.000001000.00000 76 D30 0.01117 0.00329 0.000001000.00000 77 D31 -0.05540 -0.01824 0.000001000.00000 78 D32 -0.05295 -0.03720 0.000001000.00000 79 D33 0.01321 0.06868 0.000001000.00000 80 D34 0.01566 0.04973 0.000001000.00000 81 D35 -0.16668 -0.10683 0.000001000.00000 82 D36 -0.16424 -0.12579 0.000001000.00000 83 D37 -0.05385 -0.07835 0.000001000.00000 84 D38 0.01452 0.02279 0.000001000.00000 85 D39 -0.16559 -0.10109 0.000001000.00000 86 D40 -0.05226 -0.05941 0.000001000.00000 87 D41 0.01612 0.04173 0.000001000.00000 88 D42 -0.16400 -0.08215 0.000001000.00000 RFO step: Lambda0=1.060713955D-07 Lambda=-7.61843368D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208219 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61141 -0.00049 0.00000 -0.00115 -0.00115 2.61026 R2 4.03963 0.00029 0.00000 0.00225 0.00225 4.04188 R3 2.02960 -0.00003 0.00000 -0.00012 -0.00012 2.02949 R4 2.03014 -0.00006 0.00000 -0.00014 -0.00014 2.02999 R5 2.61163 -0.00027 0.00000 -0.00090 -0.00090 2.61073 R6 2.03427 -0.00012 0.00000 -0.00013 -0.00013 2.03414 R7 4.03587 0.00014 0.00000 0.00216 0.00216 4.03803 R8 2.02960 -0.00004 0.00000 -0.00011 -0.00011 2.02949 R9 2.03022 -0.00005 0.00000 -0.00010 -0.00010 2.03012 R10 2.61171 -0.00027 0.00000 -0.00082 -0.00082 2.61089 R11 2.03020 -0.00005 0.00000 -0.00011 -0.00011 2.03009 R12 2.02961 -0.00004 0.00000 -0.00010 -0.00010 2.02950 R13 2.61133 -0.00049 0.00000 -0.00123 -0.00123 2.61010 R14 2.03427 -0.00012 0.00000 -0.00013 -0.00013 2.03414 R15 2.03015 -0.00006 0.00000 -0.00013 -0.00013 2.03002 R16 2.02960 -0.00003 0.00000 -0.00013 -0.00013 2.02947 A1 1.80503 -0.00002 0.00000 0.00013 0.00013 1.80516 A2 2.08660 0.00003 0.00000 0.00050 0.00050 2.08710 A3 2.07589 -0.00005 0.00000 -0.00070 -0.00070 2.07519 A4 1.76020 0.00018 0.00000 0.00244 0.00244 1.76263 A5 1.59850 -0.00013 0.00000 -0.00211 -0.00211 1.59639 A6 2.00173 0.00001 0.00000 -0.00012 -0.00012 2.00161 A7 2.12259 0.00014 0.00000 0.00032 0.00032 2.12291 A8 2.04998 -0.00008 0.00000 0.00051 0.00051 2.05050 A9 2.05050 -0.00007 0.00000 0.00021 0.00021 2.05071 A10 1.80553 -0.00001 0.00000 -0.00009 -0.00009 1.80544 A11 2.08818 -0.00001 0.00000 -0.00016 -0.00016 2.08802 A12 2.07338 -0.00002 0.00000 0.00017 0.00017 2.07355 A13 1.76549 0.00000 0.00000 -0.00072 -0.00072 1.76476 A14 1.59530 0.00005 0.00000 0.00090 0.00090 1.59619 A15 2.00113 0.00001 0.00000 -0.00002 -0.00002 2.00111 A16 1.80574 -0.00001 0.00000 0.00012 0.00012 1.80587 A17 1.59493 0.00004 0.00000 0.00049 0.00049 1.59542 A18 1.76582 0.00001 0.00000 -0.00033 -0.00033 1.76549 A19 2.07365 -0.00002 0.00000 0.00044 0.00044 2.07409 A20 2.08785 -0.00001 0.00000 -0.00049 -0.00049 2.08737 A21 2.00109 0.00001 0.00000 -0.00006 -0.00006 2.00103 A22 2.12260 0.00014 0.00000 0.00033 0.00033 2.12293 A23 2.05054 -0.00007 0.00000 0.00025 0.00025 2.05079 A24 2.04994 -0.00007 0.00000 0.00047 0.00047 2.05041 A25 1.80482 -0.00002 0.00000 -0.00008 -0.00008 1.80474 A26 1.59887 -0.00013 0.00000 -0.00170 -0.00171 1.59716 A27 1.75986 0.00017 0.00000 0.00205 0.00205 1.76191 A28 2.07563 -0.00006 0.00000 -0.00097 -0.00097 2.07466 A29 2.08691 0.00003 0.00000 0.00083 0.00082 2.08774 A30 2.00177 0.00001 0.00000 -0.00008 -0.00008 2.00169 D1 1.12791 -0.00005 0.00000 -0.00121 -0.00121 1.12670 D2 -1.63886 -0.00004 0.00000 -0.00441 -0.00441 -1.64327 D3 3.06462 0.00017 0.00000 0.00215 0.00215 3.06677 D4 0.29785 0.00019 0.00000 -0.00105 -0.00105 0.29680 D5 -0.60811 0.00014 0.00000 0.00145 0.00146 -0.60666 D6 2.90830 0.00015 0.00000 -0.00174 -0.00174 2.90656 D7 0.00194 -0.00001 0.00000 0.00209 0.00209 0.00402 D8 -2.09720 0.00009 0.00000 0.00361 0.00361 -2.09360 D9 2.16972 0.00009 0.00000 0.00382 0.00382 2.17354 D10 -2.16573 -0.00011 0.00000 0.00046 0.00046 -2.16528 D11 2.01831 -0.00001 0.00000 0.00198 0.00198 2.02029 D12 0.00205 -0.00001 0.00000 0.00219 0.00219 0.00425 D13 2.10127 -0.00010 0.00000 0.00076 0.00076 2.10204 D14 0.00213 -0.00001 0.00000 0.00228 0.00228 0.00442 D15 -2.01413 0.00000 0.00000 0.00250 0.00250 -2.01163 D16 -1.13011 0.00005 0.00000 -0.00076 -0.00076 -1.13087 D17 -3.07450 0.00006 0.00000 0.00028 0.00028 -3.07422 D18 0.60157 0.00010 0.00000 0.00030 0.00030 0.60187 D19 1.63655 0.00004 0.00000 0.00250 0.00250 1.63905 D20 -0.30784 0.00004 0.00000 0.00354 0.00354 -0.30430 D21 -2.91495 0.00008 0.00000 0.00357 0.00357 -2.91138 D22 0.00196 -0.00001 0.00000 0.00209 0.00209 0.00405 D23 2.09805 -0.00001 0.00000 0.00271 0.00271 2.10076 D24 -2.16975 0.00000 0.00000 0.00272 0.00272 -2.16703 D25 2.17379 -0.00002 0.00000 0.00157 0.00157 2.17536 D26 -2.01331 -0.00002 0.00000 0.00219 0.00219 -2.01111 D27 0.00208 -0.00001 0.00000 0.00220 0.00220 0.00428 D28 -2.09392 0.00000 0.00000 0.00167 0.00167 -2.09225 D29 0.00217 -0.00001 0.00000 0.00229 0.00229 0.00446 D30 2.01756 0.00001 0.00000 0.00230 0.00230 2.01986 D31 1.12825 -0.00005 0.00000 -0.00122 -0.00122 1.12703 D32 -1.63842 -0.00003 0.00000 -0.00447 -0.00447 -1.64289 D33 -0.60321 -0.00009 0.00000 -0.00202 -0.00202 -0.60523 D34 2.91330 -0.00007 0.00000 -0.00528 -0.00528 2.90803 D35 3.07306 -0.00005 0.00000 -0.00178 -0.00178 3.07128 D36 0.30639 -0.00003 0.00000 -0.00503 -0.00503 0.30135 D37 -1.12973 0.00006 0.00000 -0.00076 -0.00076 -1.13049 D38 0.60652 -0.00013 0.00000 -0.00316 -0.00316 0.60335 D39 -3.06602 -0.00016 0.00000 -0.00364 -0.00364 -3.06966 D40 1.63706 0.00004 0.00000 0.00245 0.00245 1.63951 D41 -2.90988 -0.00014 0.00000 0.00004 0.00004 -2.90983 D42 -0.29923 -0.00018 0.00000 -0.00043 -0.00043 -0.29966 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.007132 0.001800 NO RMS Displacement 0.002082 0.001200 NO Predicted change in Energy=-3.756276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884125 -1.877433 1.860316 2 6 0 -0.465385 -0.564528 1.954667 3 6 0 -0.567405 0.307036 0.887610 4 6 0 0.757044 -0.529634 -0.565619 5 6 0 1.253496 -1.655870 0.062082 6 6 0 0.435756 -2.716105 0.401099 7 1 0 -0.726415 -2.544923 2.686737 8 1 0 0.245084 -0.323950 2.726703 9 1 0 2.187076 -1.560267 0.589313 10 1 0 -0.387564 -2.962822 -0.243313 11 1 0 0.842436 -3.546589 0.947245 12 1 0 -1.742254 -2.106503 1.256078 13 1 0 -0.175271 1.302928 0.976016 14 1 0 -1.403745 0.212329 0.220025 15 1 0 -0.045108 -0.640998 -1.271470 16 1 0 1.408949 0.302341 -0.755994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381291 0.000000 3 C 2.412131 1.381536 0.000000 4 C 3.224152 2.801320 2.136834 0.000000 5 C 2.802170 2.779831 2.801817 1.381622 0.000000 6 C 2.138872 2.802662 3.222175 2.412141 1.381206 7 H 1.073959 2.127446 3.375769 4.103640 3.405771 8 H 2.106905 1.076421 2.107260 3.338232 3.145014 9 H 3.338909 3.145033 3.341102 2.107383 1.076422 10 H 2.418656 3.254072 3.464578 2.708212 2.120016 11 H 2.569201 3.408516 4.103856 3.376102 2.127746 12 H 1.074227 2.120403 2.709467 3.471540 3.256258 13 H 3.376263 2.128219 1.073957 2.569851 3.410445 14 H 2.706966 2.119672 1.074293 2.415938 3.252083 15 H 3.469986 3.254295 2.415199 1.074279 2.120071 16 H 4.105445 3.407678 2.570492 1.073967 2.127910 6 7 8 9 10 6 C 0.000000 7 H 2.569842 0.000000 8 H 3.341736 2.424485 0.000000 9 H 2.106776 3.722521 3.141376 0.000000 10 H 1.074241 2.979036 4.023044 3.047818 0.000000 11 H 1.073949 2.547638 3.729437 2.425210 1.808622 12 H 2.417919 1.808571 3.047909 4.022758 2.194684 13 H 4.105668 4.246914 2.426589 3.732038 4.441672 14 H 3.462988 3.761102 3.047896 4.021500 3.365841 15 H 2.708282 4.444830 4.021208 3.047985 2.562274 16 H 3.375942 4.951675 3.725050 2.425828 3.761860 11 12 13 14 15 11 H 0.000000 12 H 2.974869 0.000000 13 H 4.955236 3.762723 0.000000 14 H 4.438879 2.562221 1.808335 0.000000 15 H 3.762033 3.378832 2.974387 2.190575 0.000000 16 H 4.246907 4.447588 2.551624 2.978584 1.808283 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071873 1.204473 -0.176611 2 6 0 1.389910 -0.003081 0.413838 3 6 0 1.065978 -1.207648 -0.180072 4 6 0 -1.070850 -1.204654 -0.176310 5 6 0 -1.389914 0.003161 0.413825 6 6 0 -1.066993 1.207481 -0.180371 7 1 0 1.277007 2.120269 0.345524 8 1 0 1.570662 -0.004875 1.474974 9 1 0 -1.570697 0.005529 1.474954 10 1 0 -1.093324 1.280755 -1.251786 11 1 0 -1.270610 2.126179 0.337220 12 1 0 1.101356 1.282400 -1.247602 13 1 0 1.272610 -2.126632 0.335831 14 1 0 1.091272 -1.279798 -1.251641 15 1 0 -1.099298 -1.281509 -1.247458 16 1 0 -1.278994 -2.120715 0.344185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368619 3.7614231 2.3816911 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8766634020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000000 0.000492 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602798398 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044318 0.000023261 0.000402661 2 6 -0.000192466 -0.000107225 0.000180251 3 6 -0.000007677 0.000247699 -0.000135307 4 6 -0.000006361 0.000256000 -0.000131311 5 6 0.000056667 -0.000251756 -0.000097261 6 6 0.000351308 -0.000226613 -0.000044588 7 1 -0.000171929 0.000006833 0.000052947 8 1 0.000137806 -0.000073577 -0.000188722 9 1 -0.000162454 0.000119384 0.000141943 10 1 -0.000122571 0.000097955 0.000107297 11 1 0.000019219 -0.000074775 -0.000112680 12 1 0.000128286 -0.000024361 -0.000175982 13 1 0.000023738 0.000002285 -0.000001040 14 1 0.000009838 0.000004981 -0.000005920 15 1 -0.000017229 -0.000013158 0.000036350 16 1 -0.000001856 0.000013070 -0.000028637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402661 RMS 0.000138486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264566 RMS 0.000075061 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 --- -0.16681 0.00665 0.01422 0.01529 0.02060 Eigenvalues --- 0.02086 0.04137 0.04645 0.05317 0.06095 Eigenvalues --- 0.06290 0.06467 0.06609 0.06655 0.07243 Eigenvalues --- 0.07721 0.07876 0.08136 0.08287 0.08701 Eigenvalues --- 0.09584 0.09960 0.12980 0.14983 0.14986 Eigenvalues --- 0.15930 0.19264 0.24265 0.36023 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36100 Eigenvalues --- 0.36235 0.36368 0.37131 0.39339 0.39834 Eigenvalues --- 0.41574 0.500881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.64393 -0.51601 -0.18072 -0.18029 0.17134 R1 D20 D17 A16 A10 1 0.17084 0.10909 0.10744 -0.10193 -0.10066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.17084 -0.00026 -0.16681 2 R2 -0.57983 -0.51601 0.00005 0.00665 3 R3 0.00417 -0.00201 0.00000 0.01422 4 R4 0.00346 -0.00099 0.00012 0.01529 5 R5 -0.06462 -0.18029 0.00001 0.02060 6 R6 0.00000 0.02130 0.00008 0.02086 7 R7 0.57908 0.64393 0.00000 0.04137 8 R8 -0.00418 -0.00495 0.00013 0.04645 9 R9 -0.00347 -0.00462 0.00002 0.05317 10 R10 -0.06468 -0.18072 0.00016 0.06095 11 R11 -0.00347 -0.00455 0.00000 0.06290 12 R12 -0.00418 -0.00499 0.00000 0.06467 13 R13 0.06454 0.17134 -0.00004 0.06609 14 R14 0.00000 0.02129 0.00002 0.06655 15 R15 0.00346 -0.00105 0.00005 0.07243 16 R16 0.00417 -0.00197 -0.00012 0.07721 17 A1 0.10851 0.09429 0.00000 0.07876 18 A2 -0.04593 -0.04296 -0.00008 0.08136 19 A3 -0.02067 -0.01561 0.00000 0.08287 20 A4 0.04616 -0.02745 0.00000 0.08701 21 A5 0.00865 0.05677 0.00003 0.09584 22 A6 -0.01835 -0.00423 -0.00003 0.09960 23 A7 -0.00032 -0.04353 0.00024 0.12980 24 A8 -0.00981 0.02046 -0.00001 0.14983 25 A9 0.01003 0.02200 -0.00001 0.14986 26 A10 -0.10788 -0.10066 0.00000 0.15930 27 A11 0.04634 0.04412 -0.00001 0.19264 28 A12 0.02063 0.02043 0.00035 0.24265 29 A13 -0.04621 -0.02671 -0.00001 0.36023 30 A14 -0.00937 -0.02457 0.00001 0.36030 31 A15 0.01845 0.01437 0.00000 0.36030 32 A16 -0.10793 -0.10193 -0.00001 0.36056 33 A17 -0.00930 -0.02222 0.00000 0.36059 34 A18 -0.04618 -0.02890 0.00000 0.36059 35 A19 0.02075 0.01890 0.00001 0.36100 36 A20 0.04626 0.04600 0.00001 0.36235 37 A21 0.01846 0.01464 0.00000 0.36368 38 A22 0.00018 -0.04311 -0.00014 0.37131 39 A23 0.00978 0.02153 0.00000 0.39339 40 A24 -0.01005 0.02052 0.00013 0.39834 41 A25 0.10846 0.09560 -0.00001 0.41574 42 A26 0.00872 0.05456 0.00034 0.50088 43 A27 0.04619 -0.02533 0.000001000.00000 44 A28 -0.02055 -0.01393 0.000001000.00000 45 A29 -0.04601 -0.04495 0.000001000.00000 46 A30 -0.01834 -0.00447 0.000001000.00000 47 D1 0.05403 0.08587 0.000001000.00000 48 D2 0.05228 0.08390 0.000001000.00000 49 D3 0.16570 0.09738 0.000001000.00000 50 D4 0.16395 0.09541 0.000001000.00000 51 D5 -0.01434 -0.03292 0.000001000.00000 52 D6 -0.01608 -0.03489 0.000001000.00000 53 D7 0.00020 -0.01163 0.000001000.00000 54 D8 0.00073 -0.02916 0.000001000.00000 55 D9 0.01195 -0.03387 0.000001000.00000 56 D10 -0.01180 0.00978 0.000001000.00000 57 D11 -0.01127 -0.00775 0.000001000.00000 58 D12 -0.00004 -0.01247 0.000001000.00000 59 D13 -0.00053 0.00453 0.000001000.00000 60 D14 0.00001 -0.01300 0.000001000.00000 61 D15 0.01123 -0.01771 0.000001000.00000 62 D16 0.05521 0.02440 0.000001000.00000 63 D17 0.16657 0.10744 0.000001000.00000 64 D18 -0.01339 -0.05803 0.000001000.00000 65 D19 0.05293 0.02605 0.000001000.00000 66 D20 0.16429 0.10909 0.000001000.00000 67 D21 -0.01567 -0.05638 0.000001000.00000 68 D22 -0.00019 -0.01202 0.000001000.00000 69 D23 0.00064 -0.01587 0.000001000.00000 70 D24 0.01185 -0.00946 0.000001000.00000 71 D25 -0.01198 -0.01509 0.000001000.00000 72 D26 -0.01116 -0.01894 0.000001000.00000 73 D27 0.00005 -0.01254 0.000001000.00000 74 D28 -0.00083 -0.00924 0.000001000.00000 75 D29 0.00000 -0.01310 0.000001000.00000 76 D30 0.01121 -0.00669 0.000001000.00000 77 D31 -0.05518 -0.01312 0.000001000.00000 78 D32 -0.05286 -0.01483 0.000001000.00000 79 D33 0.01340 0.06786 0.000001000.00000 80 D34 0.01572 0.06615 0.000001000.00000 81 D35 -0.16650 -0.09881 0.000001000.00000 82 D36 -0.16418 -0.10052 0.000001000.00000 83 D37 -0.05406 -0.07470 0.000001000.00000 84 D38 0.01433 0.04272 0.000001000.00000 85 D39 -0.16577 -0.08889 0.000001000.00000 86 D40 -0.05236 -0.07279 0.000001000.00000 87 D41 0.01603 0.04464 0.000001000.00000 88 D42 -0.16406 -0.08697 0.000001000.00000 RFO step: Lambda0=4.083843378D-07 Lambda=-4.07784214D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102784 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61026 0.00006 0.00000 0.00023 0.00023 2.61049 R2 4.04188 0.00023 0.00000 0.00341 0.00341 4.04529 R3 2.02949 0.00001 0.00000 -0.00005 -0.00005 2.02944 R4 2.02999 0.00000 0.00000 -0.00004 -0.00004 2.02995 R5 2.61073 0.00026 0.00000 0.00009 0.00009 2.61082 R6 2.03414 -0.00006 0.00000 0.00004 0.00004 2.03419 R7 4.03803 -0.00004 0.00000 0.00404 0.00404 4.04207 R8 2.02949 0.00001 0.00000 -0.00005 -0.00005 2.02944 R9 2.03012 0.00000 0.00000 -0.00003 -0.00003 2.03009 R10 2.61089 0.00026 0.00000 0.00016 0.00016 2.61104 R11 2.03009 -0.00001 0.00000 -0.00005 -0.00005 2.03004 R12 2.02950 0.00001 0.00000 -0.00004 -0.00004 2.02947 R13 2.61010 0.00005 0.00000 0.00016 0.00017 2.61027 R14 2.03414 -0.00006 0.00000 0.00004 0.00004 2.03419 R15 2.03002 0.00001 0.00000 -0.00002 -0.00002 2.03000 R16 2.02947 0.00001 0.00000 -0.00006 -0.00006 2.02941 A1 1.80516 -0.00006 0.00000 -0.00066 -0.00066 1.80450 A2 2.08710 0.00003 0.00000 0.00046 0.00046 2.08756 A3 2.07519 0.00001 0.00000 0.00022 0.00022 2.07541 A4 1.76263 0.00010 0.00000 0.00028 0.00028 1.76292 A5 1.59639 -0.00010 0.00000 -0.00152 -0.00152 1.59487 A6 2.00161 -0.00001 0.00000 0.00026 0.00026 2.00188 A7 2.12291 0.00019 0.00000 0.00028 0.00028 2.12319 A8 2.05050 -0.00009 0.00000 -0.00002 -0.00002 2.05048 A9 2.05071 -0.00010 0.00000 -0.00020 -0.00020 2.05051 A10 1.80544 -0.00002 0.00000 -0.00091 -0.00091 1.80453 A11 2.08802 0.00001 0.00000 0.00051 0.00051 2.08852 A12 2.07355 0.00000 0.00000 0.00036 0.00036 2.07391 A13 1.76476 -0.00001 0.00000 -0.00132 -0.00132 1.76344 A14 1.59619 0.00001 0.00000 -0.00034 -0.00034 1.59586 A15 2.00111 0.00000 0.00000 0.00047 0.00047 2.00158 A16 1.80587 -0.00002 0.00000 -0.00078 -0.00078 1.80509 A17 1.59542 0.00000 0.00000 -0.00062 -0.00062 1.59481 A18 1.76549 0.00000 0.00000 -0.00101 -0.00101 1.76448 A19 2.07409 0.00000 0.00000 0.00056 0.00056 2.07465 A20 2.08737 0.00001 0.00000 0.00027 0.00027 2.08763 A21 2.00103 0.00000 0.00000 0.00043 0.00043 2.00146 A22 2.12293 0.00018 0.00000 0.00028 0.00028 2.12321 A23 2.05079 -0.00011 0.00000 -0.00022 -0.00022 2.05056 A24 2.05041 -0.00008 0.00000 0.00000 0.00000 2.05041 A25 1.80474 -0.00005 0.00000 -0.00079 -0.00079 1.80394 A26 1.59716 -0.00009 0.00000 -0.00124 -0.00124 1.59592 A27 1.76191 0.00009 0.00000 -0.00002 -0.00002 1.76189 A28 2.07466 0.00000 0.00000 0.00003 0.00002 2.07468 A29 2.08774 0.00003 0.00000 0.00070 0.00070 2.08844 A30 2.00169 -0.00001 0.00000 0.00030 0.00030 2.00199 D1 1.12670 -0.00002 0.00000 0.00103 0.00103 1.12773 D2 -1.64327 0.00003 0.00000 0.00088 0.00088 -1.64239 D3 3.06677 0.00007 0.00000 0.00114 0.00113 3.06791 D4 0.29680 0.00012 0.00000 0.00099 0.00099 0.29779 D5 -0.60666 0.00012 0.00000 0.00316 0.00316 -0.60350 D6 2.90656 0.00017 0.00000 0.00301 0.00301 2.90957 D7 0.00402 -0.00001 0.00000 0.00104 0.00104 0.00506 D8 -2.09360 0.00002 0.00000 0.00151 0.00151 -2.09209 D9 2.17354 0.00004 0.00000 0.00149 0.00149 2.17503 D10 -2.16528 -0.00006 0.00000 0.00068 0.00068 -2.16460 D11 2.02029 -0.00003 0.00000 0.00115 0.00115 2.02144 D12 0.00425 -0.00001 0.00000 0.00112 0.00112 0.00537 D13 2.10204 -0.00005 0.00000 0.00072 0.00072 2.10276 D14 0.00442 -0.00001 0.00000 0.00119 0.00119 0.00560 D15 -2.01163 0.00001 0.00000 0.00117 0.00117 -2.01046 D16 -1.13087 0.00002 0.00000 -0.00194 -0.00194 -1.13281 D17 -3.07422 0.00003 0.00000 0.00010 0.00010 -3.07412 D18 0.60187 0.00001 0.00000 -0.00276 -0.00276 0.59911 D19 1.63905 -0.00003 0.00000 -0.00176 -0.00176 1.63730 D20 -0.30430 -0.00001 0.00000 0.00029 0.00029 -0.30401 D21 -2.91138 -0.00004 0.00000 -0.00258 -0.00258 -2.91396 D22 0.00405 -0.00001 0.00000 0.00104 0.00104 0.00509 D23 2.10076 -0.00002 0.00000 0.00131 0.00131 2.10207 D24 -2.16703 -0.00002 0.00000 0.00149 0.00149 -2.16554 D25 2.17536 -0.00001 0.00000 0.00068 0.00068 2.17604 D26 -2.01111 -0.00001 0.00000 0.00095 0.00095 -2.01017 D27 0.00428 -0.00001 0.00000 0.00112 0.00112 0.00541 D28 -2.09225 -0.00001 0.00000 0.00092 0.00092 -2.09133 D29 0.00446 -0.00001 0.00000 0.00119 0.00119 0.00565 D30 2.01986 -0.00001 0.00000 0.00137 0.00137 2.02122 D31 1.12703 -0.00001 0.00000 0.00097 0.00097 1.12800 D32 -1.64289 0.00004 0.00000 0.00078 0.00078 -1.64211 D33 -0.60523 0.00001 0.00000 0.00198 0.00199 -0.60325 D34 2.90803 0.00005 0.00000 0.00180 0.00180 2.90983 D35 3.07128 -0.00001 0.00000 -0.00071 -0.00071 3.07057 D36 0.30135 0.00003 0.00000 -0.00090 -0.00090 0.30046 D37 -1.13049 0.00004 0.00000 -0.00200 -0.00200 -1.13249 D38 0.60335 -0.00011 0.00000 -0.00394 -0.00394 0.59941 D39 -3.06966 -0.00005 0.00000 -0.00175 -0.00175 -3.07141 D40 1.63951 -0.00002 0.00000 -0.00186 -0.00186 1.63765 D41 -2.90983 -0.00016 0.00000 -0.00380 -0.00380 -2.91363 D42 -0.29966 -0.00010 0.00000 -0.00161 -0.00161 -0.30127 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.003112 0.001800 NO RMS Displacement 0.001028 0.001200 YES Predicted change in Energy=-1.834554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884330 -1.877323 1.861442 2 6 0 -0.465088 -0.564379 1.954776 3 6 0 -0.568614 0.307285 0.887882 4 6 0 0.757941 -0.529842 -0.566305 5 6 0 1.253692 -1.655941 0.062376 6 6 0 0.435941 -2.716631 0.400300 7 1 0 -0.726494 -2.544742 2.687863 8 1 0 0.246691 -0.323776 2.725629 9 1 0 2.186480 -1.559831 0.590960 10 1 0 -0.388428 -2.961604 -0.243415 11 1 0 0.841909 -3.547863 0.945775 12 1 0 -1.741761 -2.106950 1.256464 13 1 0 -0.176102 1.303102 0.975122 14 1 0 -1.404584 0.211516 0.220011 15 1 0 -0.044220 -0.640691 -1.272186 16 1 0 1.409539 0.302686 -0.755198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381412 0.000000 3 C 2.412470 1.381586 0.000000 4 C 3.225944 2.802293 2.138969 0.000000 5 C 2.802996 2.779729 2.802948 1.381704 0.000000 6 C 2.140675 2.803648 3.223498 2.412479 1.381294 7 H 1.073933 2.127813 3.376228 4.105238 3.406507 8 H 2.107021 1.076445 2.107196 3.337764 3.143507 9 H 3.338383 3.143523 3.341381 2.107336 1.076445 10 H 2.419092 3.253400 3.463803 2.707745 2.120099 11 H 2.570807 3.409913 4.105495 3.376668 2.128222 12 H 1.074204 2.120627 2.709365 3.472502 3.256071 13 H 3.376723 2.128549 1.073931 2.570627 3.410771 14 H 2.707066 2.119923 1.074276 2.417523 3.252488 15 H 3.471983 3.255186 2.416513 1.074253 2.120463 16 H 4.106225 3.407344 2.571540 1.073947 2.128130 6 7 8 9 10 6 C 0.000000 7 H 2.571721 0.000000 8 H 3.341964 2.425119 0.000000 9 H 2.106876 3.721891 3.138061 0.000000 10 H 1.074227 2.980009 4.022031 3.048163 0.000000 11 H 1.073917 2.549708 3.730536 2.426116 1.808756 12 H 2.418081 1.808683 3.048294 4.021606 2.193532 13 H 4.106492 4.247625 2.426883 3.731724 4.440454 14 H 3.463247 3.761258 3.048174 4.021320 3.363930 15 H 2.708744 4.446673 4.020894 3.048304 2.561930 16 H 3.376292 4.952288 3.723013 2.425851 3.761674 11 12 13 14 15 11 H 0.000000 12 H 2.974577 0.000000 13 H 4.956720 3.762831 0.000000 14 H 4.439188 2.561876 1.808569 0.000000 15 H 3.762476 3.380182 2.974242 2.191688 0.000000 16 H 4.247616 4.447901 2.551293 2.979703 1.808494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073325 1.204340 -0.176179 2 6 0 1.389858 -0.003817 0.414128 3 6 0 1.066491 -1.208116 -0.180748 4 6 0 -1.072469 -1.204453 -0.176011 5 6 0 -1.389861 0.003901 0.414117 6 6 0 -1.067341 1.208016 -0.180913 7 1 0 1.278802 2.120004 0.346000 8 1 0 1.569003 -0.006281 1.475558 9 1 0 -1.569032 0.006606 1.475542 10 1 0 -1.091838 1.280060 -1.252442 11 1 0 -1.270874 2.127341 0.335532 12 1 0 1.101687 1.282296 -1.247176 13 1 0 1.271673 -2.127601 0.334787 14 1 0 1.090916 -1.279552 -1.252368 15 1 0 -1.100765 -1.281849 -1.247098 16 1 0 -1.279588 -2.120255 0.345305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353969 3.7585237 2.3803989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8319172002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000000 0.000215 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800603 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112991 0.000135893 0.000231410 2 6 -0.000265928 -0.000134790 0.000050524 3 6 0.000161427 0.000024927 -0.000123574 4 6 -0.000057479 0.000173528 0.000133300 5 6 -0.000080702 -0.000219805 -0.000161600 6 6 0.000290600 0.000016620 0.000016151 7 1 -0.000132198 0.000011849 0.000046594 8 1 0.000055843 -0.000061694 -0.000147880 9 1 -0.000141952 0.000063331 0.000070405 10 1 -0.000044039 0.000037764 0.000039015 11 1 0.000036971 -0.000042506 -0.000080301 12 1 0.000058815 0.000021045 -0.000089016 13 1 -0.000010951 0.000004565 0.000039245 14 1 -0.000009509 0.000025516 0.000024735 15 1 0.000010764 -0.000038247 0.000014152 16 1 0.000015347 -0.000017996 -0.000063161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290600 RMS 0.000106915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152248 RMS 0.000052633 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 --- -0.16478 0.00832 0.01424 0.01600 0.02061 Eigenvalues --- 0.02112 0.03860 0.04133 0.05310 0.05747 Eigenvalues --- 0.06293 0.06464 0.06571 0.06653 0.07253 Eigenvalues --- 0.07710 0.07876 0.08157 0.08287 0.08701 Eigenvalues --- 0.09572 0.09965 0.13117 0.14984 0.14990 Eigenvalues --- 0.15918 0.19259 0.24287 0.36022 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36101 Eigenvalues --- 0.36236 0.36368 0.37134 0.39341 0.39818 Eigenvalues --- 0.41575 0.506001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62427 -0.53837 -0.18008 -0.17910 0.17337 R1 D17 A25 D20 A1 1 0.17230 0.10295 0.10162 0.10037 0.09887 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.17230 -0.00026 -0.16478 2 R2 -0.57970 -0.53837 -0.00001 0.00832 3 R3 0.00417 -0.00124 0.00000 0.01424 4 R4 0.00346 -0.00035 0.00003 0.01600 5 R5 -0.06461 -0.17910 0.00000 0.02061 6 R6 0.00000 0.02069 0.00006 0.02112 7 R7 0.57917 0.62427 0.00011 0.03860 8 R8 -0.00418 -0.00427 0.00000 0.04133 9 R9 -0.00347 -0.00426 0.00001 0.05310 10 R10 -0.06468 -0.18008 -0.00009 0.05747 11 R11 -0.00347 -0.00410 0.00000 0.06293 12 R12 -0.00418 -0.00438 0.00000 0.06464 13 R13 0.06455 0.17337 -0.00004 0.06571 14 R14 0.00000 0.02068 0.00000 0.06653 15 R15 0.00346 -0.00051 0.00001 0.07253 16 R16 0.00417 -0.00113 -0.00002 0.07710 17 A1 0.10841 0.09887 0.00000 0.07876 18 A2 -0.04585 -0.04936 0.00001 0.08157 19 A3 -0.02051 -0.01438 0.00000 0.08287 20 A4 0.04611 -0.03449 0.00000 0.08701 21 A5 0.00874 0.07474 -0.00001 0.09572 22 A6 -0.01825 -0.00621 -0.00004 0.09965 23 A7 -0.00035 -0.04116 0.00015 0.13117 24 A8 -0.00979 0.01735 -0.00001 0.14984 25 A9 0.01007 0.02155 -0.00001 0.14990 26 A10 -0.10796 -0.09518 0.00000 0.15918 27 A11 0.04614 0.04033 -0.00001 0.19259 28 A12 0.02047 0.01673 0.00029 0.24287 29 A13 -0.04617 -0.01060 -0.00001 0.36022 30 A14 -0.00925 -0.02450 0.00000 0.36030 31 A15 0.01833 0.01019 0.00000 0.36030 32 A16 -0.10800 -0.09784 0.00000 0.36056 33 A17 -0.00919 -0.01945 0.00000 0.36059 34 A18 -0.04615 -0.01555 0.00000 0.36059 35 A19 0.02061 0.01337 0.00001 0.36101 36 A20 0.04605 0.04443 0.00000 0.36236 37 A21 0.01834 0.01080 0.00000 0.36368 38 A22 0.00026 -0.04063 -0.00016 0.37134 39 A23 0.00977 0.02092 0.00000 0.39341 40 A24 -0.01009 0.01749 0.00009 0.39818 41 A25 0.10837 0.10162 0.00000 0.41575 42 A26 0.00880 0.06982 -0.00008 0.50600 43 A27 0.04614 -0.02964 0.000001000.00000 44 A28 -0.02036 -0.01082 0.000001000.00000 45 A29 -0.04593 -0.05360 0.000001000.00000 46 A30 -0.01824 -0.00677 0.000001000.00000 47 D1 0.05422 0.07966 0.000001000.00000 48 D2 0.05239 0.08139 0.000001000.00000 49 D3 0.16587 0.08264 0.000001000.00000 50 D4 0.16404 0.08437 0.000001000.00000 51 D5 -0.01422 -0.06360 0.000001000.00000 52 D6 -0.01606 -0.06187 0.000001000.00000 53 D7 0.00024 -0.02339 0.000001000.00000 54 D8 0.00080 -0.04929 0.000001000.00000 55 D9 0.01196 -0.05459 0.000001000.00000 56 D10 -0.01178 0.00619 0.000001000.00000 57 D11 -0.01122 -0.01971 0.000001000.00000 58 D12 -0.00005 -0.02501 0.000001000.00000 59 D13 -0.00055 -0.00029 0.000001000.00000 60 D14 0.00000 -0.02619 0.000001000.00000 61 D15 0.01117 -0.03148 0.000001000.00000 62 D16 0.05504 0.04200 0.000001000.00000 63 D17 0.16651 0.10295 0.000001000.00000 64 D18 -0.01356 -0.03833 0.000001000.00000 65 D19 0.05285 0.03943 0.000001000.00000 66 D20 0.16432 0.10037 0.000001000.00000 67 D21 -0.01575 -0.04091 0.000001000.00000 68 D22 -0.00023 -0.02387 0.000001000.00000 69 D23 0.00060 -0.03187 0.000001000.00000 70 D24 0.01177 -0.02710 0.000001000.00000 71 D25 -0.01195 -0.02188 0.000001000.00000 72 D26 -0.01111 -0.02987 0.000001000.00000 73 D27 0.00006 -0.02511 0.000001000.00000 74 D28 -0.00083 -0.01829 0.000001000.00000 75 D29 0.00000 -0.02629 0.000001000.00000 76 D30 0.01118 -0.02152 0.000001000.00000 77 D31 -0.05503 -0.01965 0.000001000.00000 78 D32 -0.05279 -0.01717 0.000001000.00000 79 D33 0.01356 0.05747 0.000001000.00000 80 D34 0.01580 0.05995 0.000001000.00000 81 D35 -0.16644 -0.08658 0.000001000.00000 82 D36 -0.16420 -0.08409 0.000001000.00000 83 D37 -0.05423 -0.05738 0.000001000.00000 84 D38 0.01422 0.08274 0.000001000.00000 85 D39 -0.16594 -0.06640 0.000001000.00000 86 D40 -0.05245 -0.05916 0.000001000.00000 87 D41 0.01601 0.08095 0.000001000.00000 88 D42 -0.16416 -0.06819 0.000001000.00000 RFO step: Lambda0=4.254282987D-07 Lambda=-1.34958530D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045646 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 -0.00015 0.00000 0.00002 0.00002 2.61051 R2 4.04529 0.00015 0.00000 -0.00055 -0.00055 4.04474 R3 2.02944 0.00001 0.00000 0.00001 0.00001 2.02945 R4 2.02995 0.00000 0.00000 0.00001 0.00001 2.02996 R5 2.61082 0.00005 0.00000 -0.00026 -0.00026 2.61056 R6 2.03419 -0.00008 0.00000 -0.00009 -0.00009 2.03409 R7 4.04207 -0.00010 0.00000 0.00116 0.00116 4.04322 R8 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02942 R9 2.03009 -0.00001 0.00000 -0.00004 -0.00004 2.03005 R10 2.61104 0.00005 0.00000 -0.00026 -0.00026 2.61078 R11 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.03000 R12 2.02947 0.00001 0.00000 0.00000 0.00000 2.02946 R13 2.61027 -0.00015 0.00000 0.00002 0.00002 2.61028 R14 2.03419 -0.00008 0.00000 -0.00009 -0.00009 2.03409 R15 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R16 2.02941 0.00001 0.00000 0.00000 0.00000 2.02941 A1 1.80450 -0.00004 0.00000 -0.00002 -0.00002 1.80448 A2 2.08756 0.00001 0.00000 0.00011 0.00011 2.08768 A3 2.07541 -0.00001 0.00000 -0.00029 -0.00029 2.07511 A4 1.76292 0.00009 0.00000 0.00066 0.00066 1.76358 A5 1.59487 -0.00004 0.00000 -0.00021 -0.00021 1.59466 A6 2.00188 0.00000 0.00000 -0.00006 -0.00006 2.00181 A7 2.12319 0.00015 0.00000 0.00026 0.00026 2.12345 A8 2.05048 -0.00008 0.00000 -0.00025 -0.00025 2.05023 A9 2.05051 -0.00008 0.00000 -0.00028 -0.00028 2.05023 A10 1.80453 0.00000 0.00000 -0.00033 -0.00033 1.80420 A11 2.08852 -0.00001 0.00000 0.00013 0.00013 2.08865 A12 2.07391 -0.00001 0.00000 0.00009 0.00009 2.07399 A13 1.76344 0.00003 0.00000 -0.00037 -0.00037 1.76308 A14 1.59586 0.00002 0.00000 -0.00008 -0.00008 1.59578 A15 2.00158 0.00000 0.00000 0.00019 0.00019 2.00176 A16 1.80509 -0.00001 0.00000 -0.00033 -0.00033 1.80475 A17 1.59481 0.00001 0.00000 -0.00014 -0.00014 1.59466 A18 1.76448 0.00004 0.00000 -0.00025 -0.00025 1.76423 A19 2.07465 -0.00001 0.00000 0.00011 0.00011 2.07476 A20 2.08763 -0.00001 0.00000 0.00009 0.00009 2.08772 A21 2.00146 0.00000 0.00000 0.00018 0.00018 2.00164 A22 2.12321 0.00015 0.00000 0.00026 0.00026 2.12346 A23 2.05056 -0.00008 0.00000 -0.00033 -0.00033 2.05023 A24 2.05041 -0.00007 0.00000 -0.00020 -0.00020 2.05022 A25 1.80394 -0.00004 0.00000 -0.00002 -0.00002 1.80392 A26 1.59592 -0.00004 0.00000 -0.00014 -0.00014 1.59578 A27 1.76189 0.00008 0.00000 0.00054 0.00054 1.76243 A28 2.07468 -0.00001 0.00000 -0.00032 -0.00032 2.07437 A29 2.08844 0.00001 0.00000 0.00016 0.00016 2.08859 A30 2.00199 0.00000 0.00000 -0.00005 -0.00005 2.00194 D1 1.12773 -0.00003 0.00000 0.00037 0.00037 1.12810 D2 -1.64239 0.00001 0.00000 0.00124 0.00124 -1.64115 D3 3.06791 0.00005 0.00000 0.00123 0.00123 3.06914 D4 0.29779 0.00009 0.00000 0.00211 0.00211 0.29990 D5 -0.60350 0.00004 0.00000 0.00072 0.00072 -0.60278 D6 2.90957 0.00009 0.00000 0.00160 0.00160 2.91116 D7 0.00506 -0.00002 0.00000 -0.00014 -0.00014 0.00492 D8 -2.09209 0.00002 0.00000 0.00023 0.00023 -2.09185 D9 2.17503 0.00002 0.00000 0.00026 0.00026 2.17529 D10 -2.16460 -0.00005 0.00000 -0.00054 -0.00054 -2.16514 D11 2.02144 -0.00002 0.00000 -0.00016 -0.00016 2.02127 D12 0.00537 -0.00001 0.00000 -0.00014 -0.00014 0.00523 D13 2.10276 -0.00005 0.00000 -0.00051 -0.00051 2.10225 D14 0.00560 -0.00002 0.00000 -0.00013 -0.00013 0.00547 D15 -2.01046 -0.00001 0.00000 -0.00011 -0.00011 -2.01057 D16 -1.13281 0.00003 0.00000 -0.00007 -0.00007 -1.13288 D17 -3.07412 0.00000 0.00000 0.00056 0.00056 -3.07356 D18 0.59911 0.00004 0.00000 -0.00032 -0.00032 0.59879 D19 1.63730 -0.00001 0.00000 -0.00093 -0.00093 1.63637 D20 -0.30401 -0.00004 0.00000 -0.00031 -0.00031 -0.30432 D21 -2.91396 0.00000 0.00000 -0.00119 -0.00119 -2.91515 D22 0.00509 -0.00002 0.00000 -0.00015 -0.00015 0.00494 D23 2.10207 -0.00003 0.00000 -0.00013 -0.00013 2.10193 D24 -2.16554 -0.00002 0.00000 -0.00001 -0.00001 -2.16555 D25 2.17604 -0.00001 0.00000 -0.00030 -0.00030 2.17574 D26 -2.01017 -0.00002 0.00000 -0.00028 -0.00028 -2.01044 D27 0.00541 -0.00001 0.00000 -0.00016 -0.00016 0.00525 D28 -2.09133 0.00000 0.00000 -0.00017 -0.00017 -2.09150 D29 0.00565 -0.00002 0.00000 -0.00015 -0.00015 0.00550 D30 2.02122 -0.00001 0.00000 -0.00003 -0.00003 2.02120 D31 1.12800 -0.00002 0.00000 0.00022 0.00022 1.12823 D32 -1.64211 0.00003 0.00000 0.00108 0.00108 -1.64102 D33 -0.60325 -0.00002 0.00000 0.00055 0.00055 -0.60270 D34 2.90983 0.00002 0.00000 0.00141 0.00141 2.91124 D35 3.07057 0.00002 0.00000 -0.00027 -0.00027 3.07029 D36 0.30046 0.00006 0.00000 0.00059 0.00059 0.30104 D37 -1.13249 0.00005 0.00000 -0.00023 -0.00023 -1.13273 D38 0.59941 -0.00003 0.00000 -0.00052 -0.00052 0.59889 D39 -3.07141 -0.00003 0.00000 -0.00097 -0.00097 -3.07239 D40 1.63765 0.00000 0.00000 -0.00112 -0.00112 1.63652 D41 -2.91363 -0.00007 0.00000 -0.00141 -0.00141 -2.91504 D42 -0.30127 -0.00008 0.00000 -0.00186 -0.00186 -0.30313 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001667 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-4.620781D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3162 1.5089 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1407 3.225 1.5529 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3816 1.5089 1.3162 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = -0.0001 ! ! R7 R(3,4) 2.139 1.5529 3.225 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3817 1.5089 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3162 1.5089 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = -0.0001 ! ! R15 R(6,10) 1.0742 1.0747 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) 103.3903 64.1331 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6086 121.8661 112.7426 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.912 121.8227 112.847 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0077 98.0741 111.1972 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3794 108.8293 112.3147 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.699 116.3108 107.7143 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.65 124.8101 124.81 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4838 119.6766 115.5043 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 117.4856 115.5052 119.6775 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 103.3917 100.0 64.149 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6635 112.7382 121.8681 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8261 112.8493 121.8216 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0379 111.1975 98.0746 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4359 112.3166 108.8034 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6819 107.7142 116.3101 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4239 100.0 64.1331 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3757 112.3147 108.8293 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.097 111.1972 98.0741 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8684 112.847 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6126 112.7426 121.8661 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6751 107.7143 116.3108 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6508 124.81 124.8101 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4887 115.5043 119.6766 -DE/DX = -0.0001 ! ! A24 A(6,5,9) 117.4801 119.6775 115.5052 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.3583 64.149 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4397 108.8034 112.3166 -DE/DX = 0.0 ! ! A27 A(1,6,11) 100.9487 98.0746 111.1975 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.8707 121.8216 112.8493 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6585 121.8681 112.7382 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7057 116.3101 107.7142 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.6142 95.8603 114.6187 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.1018 -83.0542 -64.3338 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.7782 179.1063 -127.2155 -DE/DX = 0.0001 ! ! D4 D(7,1,2,8) 17.0621 0.1918 53.832 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.5779 -1.104 -4.8972 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.706 179.9816 176.1503 -DE/DX = 0.0001 ! ! D7 D(2,1,6,5) 0.2901 0.0018 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.8678 -116.9966 -119.9074 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.6201 121.5899 119.2979 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.0223 -121.5865 -119.3029 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.8198 121.4152 120.7897 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.3076 0.0016 -0.005 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.479 116.9896 119.9038 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.3211 -0.0087 -0.0036 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1911 -121.4223 -120.7982 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.9054 -114.6489 -95.8443 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.1341 127.1869 -179.1007 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3264 4.8703 1.097 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8103 64.3061 83.0675 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4184 -53.858 -0.1888 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9579 -176.1747 -179.9911 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.2916 0.0 0.0018 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.4396 119.9038 116.9896 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.0763 -119.3029 -121.5865 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.6779 119.2979 121.5899 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1741 -120.7982 -121.4223 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.3099 -0.005 0.0016 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.8244 -119.9074 -116.9966 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.3236 -0.0036 -0.0087 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.8076 120.7897 121.4152 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.6298 114.6187 95.8603 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.0858 -64.3338 -83.0542 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.5636 -4.8972 -1.104 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.7208 176.1503 179.9816 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9304 -127.2155 179.1063 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2148 53.832 0.1918 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.8872 -95.8443 -114.6489 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3439 1.097 4.8703 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9789 -179.1007 127.1869 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8302 83.0675 64.3061 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9387 -179.9911 -176.1747 -DE/DX = -0.0001 ! ! D42 D(9,5,6,11) -17.2615 -0.1888 -53.858 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884330 -1.877323 1.861442 2 6 0 -0.465088 -0.564379 1.954776 3 6 0 -0.568614 0.307285 0.887882 4 6 0 0.757941 -0.529842 -0.566305 5 6 0 1.253692 -1.655941 0.062376 6 6 0 0.435941 -2.716631 0.400300 7 1 0 -0.726494 -2.544742 2.687863 8 1 0 0.246691 -0.323776 2.725629 9 1 0 2.186480 -1.559831 0.590960 10 1 0 -0.388428 -2.961604 -0.243415 11 1 0 0.841909 -3.547863 0.945775 12 1 0 -1.741761 -2.106950 1.256464 13 1 0 -0.176102 1.303102 0.975122 14 1 0 -1.404584 0.211516 0.220011 15 1 0 -0.044220 -0.640691 -1.272186 16 1 0 1.409539 0.302686 -0.755198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381412 0.000000 3 C 2.412470 1.381586 0.000000 4 C 3.225944 2.802293 2.138969 0.000000 5 C 2.802996 2.779729 2.802948 1.381704 0.000000 6 C 2.140675 2.803648 3.223498 2.412479 1.381294 7 H 1.073933 2.127813 3.376228 4.105238 3.406507 8 H 2.107021 1.076445 2.107196 3.337764 3.143507 9 H 3.338383 3.143523 3.341381 2.107336 1.076445 10 H 2.419092 3.253400 3.463803 2.707745 2.120099 11 H 2.570807 3.409913 4.105495 3.376668 2.128222 12 H 1.074204 2.120627 2.709365 3.472502 3.256071 13 H 3.376723 2.128549 1.073931 2.570627 3.410771 14 H 2.707066 2.119923 1.074276 2.417523 3.252488 15 H 3.471983 3.255186 2.416513 1.074253 2.120463 16 H 4.106225 3.407344 2.571540 1.073947 2.128130 6 7 8 9 10 6 C 0.000000 7 H 2.571721 0.000000 8 H 3.341964 2.425119 0.000000 9 H 2.106876 3.721891 3.138061 0.000000 10 H 1.074227 2.980009 4.022031 3.048163 0.000000 11 H 1.073917 2.549708 3.730536 2.426116 1.808756 12 H 2.418081 1.808683 3.048294 4.021606 2.193532 13 H 4.106492 4.247625 2.426883 3.731724 4.440454 14 H 3.463247 3.761258 3.048174 4.021320 3.363930 15 H 2.708744 4.446673 4.020894 3.048304 2.561930 16 H 3.376292 4.952288 3.723013 2.425851 3.761674 11 12 13 14 15 11 H 0.000000 12 H 2.974577 0.000000 13 H 4.956720 3.762831 0.000000 14 H 4.439188 2.561876 1.808569 0.000000 15 H 3.762476 3.380182 2.974242 2.191688 0.000000 16 H 4.247616 4.447901 2.551293 2.979703 1.808494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073325 1.204340 -0.176179 2 6 0 1.389858 -0.003817 0.414128 3 6 0 1.066491 -1.208116 -0.180748 4 6 0 -1.072469 -1.204453 -0.176011 5 6 0 -1.389861 0.003901 0.414117 6 6 0 -1.067341 1.208016 -0.180913 7 1 0 1.278802 2.120004 0.346000 8 1 0 1.569003 -0.006281 1.475558 9 1 0 -1.569032 0.006606 1.475542 10 1 0 -1.091838 1.280060 -1.252442 11 1 0 -1.270874 2.127341 0.335532 12 1 0 1.101687 1.282296 -1.247176 13 1 0 1.271673 -2.127601 0.334787 14 1 0 1.090916 -1.279552 -1.252368 15 1 0 -1.100765 -1.281849 -1.247098 16 1 0 -1.279588 -2.120255 0.345305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353969 3.7585237 2.3803989 ********************************************************************** 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 -- -11.16951 -11.16895 -11.16861 -11.16833 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09235 -1.03905 -0.94465 -0.87846 Alpha occ. eigenvalues -- -0.77583 -0.72503 -0.66473 -0.62736 -0.61202 Alpha occ. eigenvalues -- -0.56346 -0.54059 -0.52311 -0.50434 -0.48502 Alpha occ. eigenvalues -- -0.47676 -0.31344 -0.29205 Alpha virt. eigenvalues -- 0.14561 0.17074 0.26434 0.28746 0.30575 Alpha virt. eigenvalues -- 0.31833 0.34062 0.35698 0.37651 0.38692 Alpha virt. eigenvalues -- 0.38931 0.42537 0.43032 0.48111 0.53546 Alpha virt. eigenvalues -- 0.59319 0.63291 0.84118 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96908 0.98629 1.00487 1.01015 1.07034 Alpha virt. eigenvalues -- 1.08298 1.09463 1.12971 1.16198 1.18657 Alpha virt. eigenvalues -- 1.25674 1.25812 1.31744 1.32579 1.32656 Alpha virt. eigenvalues -- 1.36838 1.37302 1.37363 1.40839 1.41334 Alpha virt. eigenvalues -- 1.43866 1.46706 1.47402 1.61235 1.78567 Alpha virt. eigenvalues -- 1.84891 1.86672 1.97377 2.11131 2.63393 Alpha virt. eigenvalues -- 2.69618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342226 0.439687 -0.105946 -0.020051 -0.032962 0.080620 2 C 0.439687 5.282057 0.438746 -0.033059 -0.085999 -0.032940 3 C -0.105946 0.438746 5.342262 0.081751 -0.033037 -0.020058 4 C -0.020051 -0.033059 0.081751 5.342466 0.438775 -0.105943 5 C -0.032962 -0.085999 -0.033037 0.438775 5.282057 0.439657 6 C 0.080620 -0.032940 -0.020058 -0.105943 0.439657 5.342020 7 H 0.392450 -0.044311 0.003254 0.000121 0.000422 -0.009467 8 H -0.043367 0.407766 -0.043380 0.000460 -0.000302 0.000480 9 H 0.000465 -0.000302 0.000475 -0.043353 0.407766 -0.043395 10 H -0.016227 -0.000083 0.000334 0.000924 -0.054307 0.395263 11 H -0.009522 0.000420 0.000121 0.003248 -0.044220 0.392430 12 H 0.395233 -0.054183 0.000907 0.000324 -0.000084 -0.016216 13 H 0.003247 -0.044152 0.392403 -0.009583 0.000419 0.000122 14 H 0.000933 -0.054356 0.395218 -0.016361 -0.000074 0.000339 15 H 0.000330 -0.000075 -0.016350 0.395188 -0.054230 0.000916 16 H 0.000121 0.000421 -0.009527 0.392424 -0.044245 0.003253 7 8 9 10 11 12 1 C 0.392450 -0.043367 0.000465 -0.016227 -0.009522 0.395233 2 C -0.044311 0.407766 -0.000302 -0.000083 0.000420 -0.054183 3 C 0.003254 -0.043380 0.000475 0.000334 0.000121 0.000907 4 C 0.000121 0.000460 -0.043353 0.000924 0.003248 0.000324 5 C 0.000422 -0.000302 0.407766 -0.054307 -0.044220 -0.000084 6 C -0.009467 0.000480 -0.043395 0.395263 0.392430 -0.016216 7 H 0.468469 -0.002370 -0.000006 0.000229 -0.000081 -0.023484 8 H -0.002370 0.469481 0.000041 -0.000006 -0.000007 0.002362 9 H -0.000006 0.000041 0.469481 0.002369 -0.002359 -0.000006 10 H 0.000229 -0.000006 0.002369 0.477316 -0.023466 -0.001573 11 H -0.000081 -0.000007 -0.002359 -0.023466 0.468305 0.000221 12 H -0.023484 0.002362 -0.000006 -0.001573 0.000221 0.477104 13 H -0.000059 -0.002355 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000028 0.002371 -0.000006 -0.000070 -0.000004 0.001739 15 H -0.000004 -0.000006 0.002365 0.001739 -0.000029 -0.000069 16 H -0.000001 -0.000006 -0.002367 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000933 0.000330 0.000121 2 C -0.044152 -0.054356 -0.000075 0.000421 3 C 0.392403 0.395218 -0.016350 -0.009527 4 C -0.009583 -0.016361 0.395188 0.392424 5 C 0.000419 -0.000074 -0.054230 -0.044245 6 C 0.000122 0.000339 0.000916 0.003253 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002355 0.002371 -0.000006 -0.000006 9 H -0.000007 -0.000006 0.002365 -0.002367 10 H -0.000004 -0.000070 0.001739 -0.000028 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001739 -0.000069 -0.000004 13 H 0.468332 -0.023467 0.000225 -0.000081 14 H -0.023467 0.477525 -0.001584 0.000233 15 H 0.000225 -0.001584 0.477310 -0.023485 16 H -0.000081 0.000233 -0.023485 0.468498 Mulliken charges: 1 1 C -0.427237 2 C -0.219636 3 C -0.427173 4 C -0.427330 5 C -0.219637 6 C -0.427082 7 H 0.214866 8 H 0.208839 9 H 0.208839 10 H 0.217592 11 H 0.215004 12 H 0.217757 13 H 0.214991 14 H 0.217594 15 H 0.217761 16 H 0.214853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005386 2 C -0.010797 3 C 0.005412 4 C 0.005283 5 C -0.010798 6 C 0.005514 Electronic spatial extent (au): = 587.7809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= -0.1579 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8208 YY= -35.7188 ZZ= -36.1388 XY= 0.0149 XZ= -0.0001 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9280 YY= 3.1740 ZZ= 2.7540 XY= 0.0149 XZ= -0.0001 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0074 ZZZ= -1.4145 XYY= 0.0002 XXY= -0.0146 XXZ= 2.2612 XZZ= -0.0001 YZZ= 0.0077 YYZ= 1.4189 XYZ= -0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1610 YYYY= -307.7478 ZZZZ= -89.1465 XXXY= 0.1064 XXXZ= -0.0006 YYYX= -0.0186 YYYZ= 0.0026 ZZZX= 0.0000 ZZZY= -0.0040 XXYY= -116.5185 XXZZ= -75.9625 YYZZ= -68.2178 XXYZ= -0.0101 YYXZ= -0.0001 ZZXY= 0.0404 N-N= 2.288319172002D+02 E-N=-9.960095341360D+02 KE= 2.312128494687D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RHF|3-21G|C6H10|WD812|08-Nov-2014|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,-0.8843303119,-1.8773233116,1.8614417581|C,-0.4650884511,-0.5643789 447,1.9547763254|C,-0.5686140277,0.3072849383,0.8878815265|C,0.7579413 131,-0.5298421915,-0.5663049678|C,1.2536918694,-1.6559413452,0.0623755 03|C,0.4359412932,-2.7166313059,0.4003000592|H,-0.7264944172,-2.544742 0958,2.687863248|H,0.246690506,-0.3237762636,2.7256290964|H,2.18648035 96,-1.5598312145,0.5909603658|H,-0.3884276204,-2.9616036493,-0.2434150 472|H,0.841908576,-3.5478632032,0.9457748027|H,-1.7417614054,-2.106950 3064,1.2564635909|H,-0.1761019594,1.3031022147,0.9751224968|H,-1.40458 37813,0.2115159155,0.2200108705|H,-0.0442204826,-0.6406906129,-1.27218 58684|H,1.4095385496,0.3026860061,-0.7551981998||Version=EM64W-G09RevD .01|State=1-A|HF=-231.6028006|RMSD=9.206e-009|RMSF=1.069e-004|Dipole=- 0.0481663,-0.0100954,-0.037924|Quadrupole=-0.4160164,1.3140306,-0.8980 142,1.6011582,2.7030373,-1.8356875|PG=C01 [X(C6H10)]||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 08 14:50:02 2014. 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: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8843303119,-1.8773233116,1.8614417581 C,0,-0.4650884511,-0.5643789447,1.9547763254 C,0,-0.5686140277,0.3072849383,0.8878815265 C,0,0.7579413131,-0.5298421915,-0.5663049678 C,0,1.2536918694,-1.6559413452,0.062375503 C,0,0.4359412932,-2.7166313059,0.4003000592 H,0,-0.7264944172,-2.5447420958,2.687863248 H,0,0.246690506,-0.3237762636,2.7256290964 H,0,2.1864803596,-1.5598312145,0.5909603658 H,0,-0.3884276204,-2.9616036493,-0.2434150472 H,0,0.841908576,-3.5478632032,0.9457748027 H,0,-1.7417614054,-2.1069503064,1.2564635909 H,0,-0.1761019594,1.3031022147,0.9751224968 H,0,-1.4045837813,0.2115159155,0.2200108705 H,0,-0.0442204826,-0.6406906129,-1.2721858684 H,0,1.4095385496,0.3026860061,-0.7551981998 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1407 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.139 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3817 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 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) 103.3903 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6086 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.912 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0077 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3794 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.699 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.65 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4838 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4856 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3917 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6635 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8261 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0379 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4359 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6819 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4239 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3757 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.097 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8684 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6126 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6751 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6508 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4887 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4801 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3583 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4397 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 100.9487 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8707 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6585 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7057 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.6142 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.1018 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.7782 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.0621 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.5779 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.706 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2901 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.8678 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.6201 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.0223 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.8198 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.3076 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.479 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.3211 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1911 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.9054 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.1341 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3264 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8103 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4184 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9579 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.2916 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.4396 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.0763 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.6779 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1741 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.3099 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.8244 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.3236 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.8076 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.6298 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.0858 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.5636 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.7208 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9304 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2148 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8872 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3439 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9789 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8302 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9387 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2615 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 -0.884330 -1.877323 1.861442 2 6 0 -0.465088 -0.564379 1.954776 3 6 0 -0.568614 0.307285 0.887882 4 6 0 0.757941 -0.529842 -0.566305 5 6 0 1.253692 -1.655941 0.062376 6 6 0 0.435941 -2.716631 0.400300 7 1 0 -0.726494 -2.544742 2.687863 8 1 0 0.246691 -0.323776 2.725629 9 1 0 2.186480 -1.559831 0.590960 10 1 0 -0.388428 -2.961604 -0.243415 11 1 0 0.841909 -3.547863 0.945775 12 1 0 -1.741761 -2.106950 1.256464 13 1 0 -0.176102 1.303102 0.975122 14 1 0 -1.404584 0.211516 0.220011 15 1 0 -0.044220 -0.640691 -1.272186 16 1 0 1.409539 0.302686 -0.755198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381412 0.000000 3 C 2.412470 1.381586 0.000000 4 C 3.225944 2.802293 2.138969 0.000000 5 C 2.802996 2.779729 2.802948 1.381704 0.000000 6 C 2.140675 2.803648 3.223498 2.412479 1.381294 7 H 1.073933 2.127813 3.376228 4.105238 3.406507 8 H 2.107021 1.076445 2.107196 3.337764 3.143507 9 H 3.338383 3.143523 3.341381 2.107336 1.076445 10 H 2.419092 3.253400 3.463803 2.707745 2.120099 11 H 2.570807 3.409913 4.105495 3.376668 2.128222 12 H 1.074204 2.120627 2.709365 3.472502 3.256071 13 H 3.376723 2.128549 1.073931 2.570627 3.410771 14 H 2.707066 2.119923 1.074276 2.417523 3.252488 15 H 3.471983 3.255186 2.416513 1.074253 2.120463 16 H 4.106225 3.407344 2.571540 1.073947 2.128130 6 7 8 9 10 6 C 0.000000 7 H 2.571721 0.000000 8 H 3.341964 2.425119 0.000000 9 H 2.106876 3.721891 3.138061 0.000000 10 H 1.074227 2.980009 4.022031 3.048163 0.000000 11 H 1.073917 2.549708 3.730536 2.426116 1.808756 12 H 2.418081 1.808683 3.048294 4.021606 2.193532 13 H 4.106492 4.247625 2.426883 3.731724 4.440454 14 H 3.463247 3.761258 3.048174 4.021320 3.363930 15 H 2.708744 4.446673 4.020894 3.048304 2.561930 16 H 3.376292 4.952288 3.723013 2.425851 3.761674 11 12 13 14 15 11 H 0.000000 12 H 2.974577 0.000000 13 H 4.956720 3.762831 0.000000 14 H 4.439188 2.561876 1.808569 0.000000 15 H 3.762476 3.380182 2.974242 2.191688 0.000000 16 H 4.247616 4.447901 2.551293 2.979703 1.808494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073325 1.204340 -0.176179 2 6 0 1.389858 -0.003817 0.414128 3 6 0 1.066491 -1.208116 -0.180748 4 6 0 -1.072469 -1.204453 -0.176011 5 6 0 -1.389861 0.003901 0.414117 6 6 0 -1.067341 1.208016 -0.180913 7 1 0 1.278802 2.120004 0.346000 8 1 0 1.569003 -0.006281 1.475558 9 1 0 -1.569032 0.006606 1.475542 10 1 0 -1.091838 1.280060 -1.252442 11 1 0 -1.270874 2.127341 0.335532 12 1 0 1.101687 1.282296 -1.247176 13 1 0 1.271673 -2.127601 0.334787 14 1 0 1.090916 -1.279552 -1.252368 15 1 0 -1.100765 -1.281849 -1.247098 16 1 0 -1.279588 -2.120255 0.345305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353969 3.7585237 2.3803989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8319172002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\e)QST2orientated.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800603 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+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 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-09 2.46D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-11 2.73D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.88D-12 9.15D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D-13 1.69D-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= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-12 4.63D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16951 -11.16895 -11.16861 -11.16833 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09235 -1.03905 -0.94465 -0.87846 Alpha occ. eigenvalues -- -0.77583 -0.72503 -0.66473 -0.62736 -0.61202 Alpha occ. eigenvalues -- -0.56346 -0.54059 -0.52311 -0.50434 -0.48502 Alpha occ. eigenvalues -- -0.47676 -0.31344 -0.29205 Alpha virt. eigenvalues -- 0.14561 0.17074 0.26434 0.28746 0.30575 Alpha virt. eigenvalues -- 0.31833 0.34062 0.35698 0.37651 0.38692 Alpha virt. eigenvalues -- 0.38931 0.42537 0.43032 0.48111 0.53546 Alpha virt. eigenvalues -- 0.59319 0.63291 0.84118 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96908 0.98629 1.00487 1.01015 1.07034 Alpha virt. eigenvalues -- 1.08298 1.09463 1.12971 1.16198 1.18657 Alpha virt. eigenvalues -- 1.25674 1.25812 1.31744 1.32579 1.32656 Alpha virt. eigenvalues -- 1.36838 1.37302 1.37363 1.40839 1.41334 Alpha virt. eigenvalues -- 1.43866 1.46706 1.47402 1.61235 1.78567 Alpha virt. eigenvalues -- 1.84891 1.86672 1.97377 2.11131 2.63393 Alpha virt. eigenvalues -- 2.69618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342226 0.439687 -0.105946 -0.020051 -0.032962 0.080620 2 C 0.439687 5.282057 0.438746 -0.033059 -0.085999 -0.032940 3 C -0.105946 0.438746 5.342262 0.081751 -0.033037 -0.020058 4 C -0.020051 -0.033059 0.081751 5.342466 0.438775 -0.105943 5 C -0.032962 -0.085999 -0.033037 0.438775 5.282057 0.439657 6 C 0.080620 -0.032940 -0.020058 -0.105943 0.439657 5.342020 7 H 0.392450 -0.044311 0.003254 0.000121 0.000422 -0.009467 8 H -0.043367 0.407766 -0.043380 0.000460 -0.000302 0.000480 9 H 0.000465 -0.000302 0.000475 -0.043353 0.407766 -0.043395 10 H -0.016227 -0.000083 0.000334 0.000924 -0.054307 0.395263 11 H -0.009522 0.000420 0.000121 0.003248 -0.044220 0.392430 12 H 0.395233 -0.054183 0.000907 0.000324 -0.000084 -0.016216 13 H 0.003247 -0.044152 0.392403 -0.009583 0.000419 0.000122 14 H 0.000933 -0.054356 0.395218 -0.016361 -0.000074 0.000339 15 H 0.000330 -0.000075 -0.016350 0.395188 -0.054230 0.000916 16 H 0.000121 0.000421 -0.009527 0.392424 -0.044245 0.003253 7 8 9 10 11 12 1 C 0.392450 -0.043367 0.000465 -0.016227 -0.009522 0.395233 2 C -0.044311 0.407766 -0.000302 -0.000083 0.000420 -0.054183 3 C 0.003254 -0.043380 0.000475 0.000334 0.000121 0.000907 4 C 0.000121 0.000460 -0.043353 0.000924 0.003248 0.000324 5 C 0.000422 -0.000302 0.407766 -0.054307 -0.044220 -0.000084 6 C -0.009467 0.000480 -0.043395 0.395263 0.392430 -0.016216 7 H 0.468469 -0.002370 -0.000006 0.000229 -0.000081 -0.023484 8 H -0.002370 0.469481 0.000041 -0.000006 -0.000007 0.002362 9 H -0.000006 0.000041 0.469481 0.002369 -0.002359 -0.000006 10 H 0.000229 -0.000006 0.002369 0.477316 -0.023466 -0.001573 11 H -0.000081 -0.000007 -0.002359 -0.023466 0.468305 0.000221 12 H -0.023484 0.002362 -0.000006 -0.001573 0.000221 0.477104 13 H -0.000059 -0.002355 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000028 0.002371 -0.000006 -0.000070 -0.000004 0.001739 15 H -0.000004 -0.000006 0.002365 0.001739 -0.000029 -0.000069 16 H -0.000001 -0.000006 -0.002367 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000933 0.000330 0.000121 2 C -0.044152 -0.054356 -0.000075 0.000421 3 C 0.392403 0.395218 -0.016350 -0.009527 4 C -0.009583 -0.016361 0.395188 0.392424 5 C 0.000419 -0.000074 -0.054230 -0.044245 6 C 0.000122 0.000339 0.000916 0.003253 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002355 0.002371 -0.000006 -0.000006 9 H -0.000007 -0.000006 0.002365 -0.002367 10 H -0.000004 -0.000070 0.001739 -0.000028 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001739 -0.000069 -0.000004 13 H 0.468332 -0.023467 0.000225 -0.000081 14 H -0.023467 0.477525 -0.001584 0.000233 15 H 0.000225 -0.001584 0.477310 -0.023485 16 H -0.000081 0.000233 -0.023485 0.468498 Mulliken charges: 1 1 C -0.427237 2 C -0.219636 3 C -0.427173 4 C -0.427330 5 C -0.219637 6 C -0.427082 7 H 0.214866 8 H 0.208839 9 H 0.208839 10 H 0.217592 11 H 0.215004 12 H 0.217757 13 H 0.214991 14 H 0.217594 15 H 0.217761 16 H 0.214853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005386 2 C -0.010797 3 C 0.005412 4 C 0.005283 5 C -0.010798 6 C 0.005514 APT charges: 1 1 C 0.063522 2 C -0.168618 3 C 0.064887 4 C 0.064041 5 C -0.168616 6 C 0.064367 7 H 0.004875 8 H 0.022982 9 H 0.022981 10 H 0.003770 11 H 0.005128 12 H 0.003981 13 H 0.004836 14 H 0.003538 15 H 0.003748 16 H 0.004579 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072378 2 C -0.145636 3 C 0.073260 4 C 0.072368 5 C -0.145635 6 C 0.073265 Electronic spatial extent (au): = 587.7809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= -0.1579 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8208 YY= -35.7188 ZZ= -36.1388 XY= 0.0149 XZ= -0.0001 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9280 YY= 3.1740 ZZ= 2.7540 XY= 0.0149 XZ= -0.0001 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0074 ZZZ= -1.4145 XYY= 0.0002 XXY= -0.0146 XXZ= 2.2612 XZZ= -0.0001 YZZ= 0.0077 YYZ= 1.4189 XYZ= -0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1610 YYYY= -307.7478 ZZZZ= -89.1465 XXXY= 0.1064 XXXZ= -0.0006 YYYX= -0.0186 YYYZ= 0.0026 ZZZX= 0.0000 ZZZY= -0.0040 XXYY= -116.5185 XXZZ= -75.9625 YYZZ= -68.2178 XXYZ= -0.0101 YYXZ= -0.0001 ZZXY= 0.0404 N-N= 2.288319172002D+02 E-N=-9.960095345149D+02 KE= 2.312128495861D+02 Exact polarizability: 63.749 0.041 74.232 0.000 -0.020 50.333 Approx polarizability: 59.549 0.048 74.148 0.000 -0.031 47.592 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.3107 -3.9367 0.0007 0.0007 0.0010 6.8042 Low frequencies --- 7.5522 155.2620 382.1991 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2362399 1.1508973 0.3257024 Diagonal vibrational hyperpolarizability: 0.0050790 -0.2029742 0.5642326 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.3107 155.2610 382.1991 Red. masses -- 8.4334 2.2246 5.4037 Frc consts -- 3.5086 0.0316 0.4651 IR Inten -- 1.6010 0.0000 0.0602 Raman Activ -- 27.0471 0.1934 42.1160 Depolar (P) -- 0.7498 0.7500 0.1867 Depolar (U) -- 0.8570 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.3502 442.2520 459.5279 Red. masses -- 4.5459 2.1416 2.1534 Frc consts -- 0.4186 0.2468 0.2679 IR Inten -- 0.0008 12.2300 0.0041 Raman Activ -- 21.0997 18.1379 1.7765 Depolar (P) -- 0.7500 0.7500 0.1213 Depolar (U) -- 0.8571 0.8571 0.2163 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.01 0.09 -0.07 0.04 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 4 6 -0.20 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 0.21 -0.16 0.04 -0.08 -0.01 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.13 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 -0.01 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.21 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 12 1 0.22 0.16 -0.04 -0.24 0.07 0.09 -0.18 0.20 0.06 13 1 -0.23 0.16 0.03 -0.04 0.00 0.09 0.03 0.02 0.13 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 15 1 -0.21 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.21 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.9289 494.3521 858.6772 Red. masses -- 1.7178 1.8147 1.4363 Frc consts -- 0.2141 0.2613 0.6240 IR Inten -- 2.7322 0.0419 0.1652 Raman Activ -- 0.6774 8.2127 5.1539 Depolar (P) -- 0.7497 0.1990 0.7304 Depolar (U) -- 0.8569 0.3320 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.02 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.08 0.02 0.00 0.04 -0.01 4 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.04 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.09 0.03 -0.05 0.08 0.02 0.00 -0.03 -0.02 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.37 -0.03 0.13 8 1 0.13 0.00 0.10 -0.32 0.00 -0.04 -0.23 0.00 0.07 9 1 0.14 0.00 -0.10 0.32 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.23 0.08 -0.01 11 1 0.03 -0.04 0.27 0.01 -0.03 0.25 0.36 -0.03 0.13 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.23 0.08 -0.01 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.39 0.03 0.12 14 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.19 -0.07 0.00 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.19 -0.07 0.00 16 1 0.03 0.04 0.27 0.01 0.03 0.25 0.39 0.03 0.12 10 11 12 A A A Frequencies -- 865.0443 872.4364 886.4411 Red. masses -- 1.2632 1.4570 1.0872 Frc consts -- 0.5569 0.6534 0.5034 IR Inten -- 15.4117 71.5411 7.8781 Raman Activ -- 1.1079 6.2341 0.6716 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.02 0.00 3 6 0.04 -0.03 -0.03 -0.02 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.04 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 -0.01 0.06 0.00 0.13 0.00 0.00 0.00 0.02 0.00 6 6 0.04 -0.03 0.03 -0.02 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.27 0.06 -0.05 -0.40 0.02 0.04 -0.37 -0.07 0.19 8 1 0.01 0.06 0.00 -0.39 0.01 0.09 0.00 0.09 0.00 9 1 0.03 0.06 0.01 -0.38 0.01 -0.09 0.00 0.09 0.00 10 1 0.36 -0.12 0.03 0.15 -0.02 0.02 -0.18 0.18 -0.02 11 1 0.32 0.06 -0.04 -0.36 -0.01 -0.04 0.38 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.10 0.01 -0.02 0.17 0.18 -0.01 13 1 0.28 0.06 0.05 -0.36 -0.01 0.04 0.38 -0.07 -0.20 14 1 0.38 -0.13 -0.03 0.14 -0.02 -0.02 -0.18 0.18 0.02 15 1 -0.39 -0.13 -0.03 0.10 0.01 0.01 0.17 0.18 0.01 16 1 -0.24 0.06 0.06 -0.40 0.02 -0.04 -0.37 -0.07 -0.19 13 14 15 A A A Frequencies -- 981.3039 1085.1971 1106.0051 Red. masses -- 1.2297 1.0422 1.8284 Frc consts -- 0.6977 0.7231 1.3177 IR Inten -- 0.0002 0.0003 2.6120 Raman Activ -- 0.7597 3.8126 7.1259 Depolar (P) -- 0.7495 0.7500 0.0489 Depolar (U) -- 0.8568 0.8571 0.0933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.16 0.14 -0.18 -0.21 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.15 0.18 -0.21 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.16 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2813 1131.1668 1160.6995 Red. masses -- 1.0767 1.9139 1.2579 Frc consts -- 0.7947 1.4429 0.9985 IR Inten -- 0.2093 26.3697 0.1513 Raman Activ -- 0.0004 0.1118 19.2436 Depolar (P) -- 0.2774 0.7500 0.3196 Depolar (U) -- 0.4343 0.8571 0.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.16 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.18 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.16 -0.05 -0.31 0.26 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.09 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.16 -0.05 -0.31 -0.26 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.18 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.09 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.16 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.6471 1187.9695 1198.1373 Red. masses -- 1.2202 1.2201 1.2365 Frc consts -- 0.9718 1.0145 1.0458 IR Inten -- 31.7098 0.0000 0.0146 Raman Activ -- 3.0005 5.4842 6.9294 Depolar (P) -- 0.7500 0.1477 0.7500 Depolar (U) -- 0.8571 0.2573 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.37 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.04 0.06 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.02 0.37 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.04 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.35 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.02 -0.35 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 -0.33 0.05 -0.03 22 23 24 A A A Frequencies -- 1218.4131 1396.1946 1403.0023 Red. masses -- 1.2713 1.4491 2.0904 Frc consts -- 1.1120 1.6643 2.4243 IR Inten -- 20.3552 3.4933 2.0987 Raman Activ -- 3.2194 7.0379 2.6238 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 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.03 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.03 -0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.16 0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 -0.02 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 -0.02 0.18 10 1 -0.44 -0.06 -0.01 -0.22 -0.18 0.05 0.07 0.42 -0.07 11 1 -0.13 0.05 -0.09 -0.12 -0.09 0.06 -0.15 -0.07 0.04 12 1 -0.44 0.06 0.01 0.23 -0.21 0.05 0.05 -0.40 0.06 13 1 -0.14 0.05 0.10 -0.12 -0.09 -0.06 -0.15 -0.07 -0.03 14 1 -0.46 -0.06 0.01 -0.23 -0.18 -0.05 0.07 0.42 0.07 15 1 -0.46 0.06 -0.01 0.23 -0.21 -0.05 0.05 -0.41 -0.06 16 1 -0.14 -0.05 -0.10 0.11 -0.08 -0.06 -0.16 0.07 0.04 25 26 27 A A A Frequencies -- 1417.5793 1423.2347 1582.9628 Red. masses -- 1.8738 1.3476 1.3358 Frc consts -- 2.2185 1.6083 1.9721 IR Inten -- 0.1044 0.0002 10.4199 Raman Activ -- 9.9358 8.8448 0.0176 Depolar (P) -- 0.0505 0.7486 0.7364 Depolar (U) -- 0.0962 0.8562 0.8482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.09 0.02 -0.04 0.05 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.09 -0.02 0.04 0.05 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.01 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.05 -0.01 -0.05 0.07 0.08 -0.19 0.24 8 1 0.01 -0.03 0.17 0.00 0.62 0.01 0.00 -0.49 0.00 9 1 -0.01 0.02 0.17 0.00 -0.62 0.01 0.00 -0.49 0.00 10 1 0.20 0.38 -0.06 0.03 0.21 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.02 0.05 -0.06 -0.09 -0.19 0.24 12 1 -0.20 0.40 -0.06 0.02 -0.18 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.02 -0.05 -0.06 -0.09 -0.19 -0.24 14 1 -0.20 -0.38 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.40 -0.06 -0.02 0.18 0.05 -0.01 -0.15 0.03 16 1 -0.11 0.08 0.05 0.01 0.05 0.07 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7243 1671.4095 1686.9012 Red. masses -- 1.1984 1.2692 1.4972 Frc consts -- 1.8070 2.0890 2.5103 IR Inten -- 0.0002 0.5772 0.2763 Raman Activ -- 9.3385 3.5369 23.0958 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.06 -0.02 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.01 0.08 0.03 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.08 0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.06 -0.02 7 1 0.03 -0.20 0.30 -0.03 0.16 -0.33 -0.06 -0.05 0.21 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 -0.01 10 1 -0.04 0.26 0.03 0.04 -0.32 -0.06 0.08 -0.28 -0.04 11 1 0.03 0.19 -0.31 -0.03 -0.16 0.33 0.06 -0.05 0.21 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.08 -0.27 -0.04 13 1 -0.03 -0.19 -0.31 -0.03 -0.16 -0.33 0.06 -0.10 -0.33 14 1 0.05 -0.26 0.03 0.04 -0.32 0.06 0.10 -0.39 0.06 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.10 -0.39 0.06 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.10 -0.32 31 32 33 A A A Frequencies -- 1687.1357 1747.3257 3301.5740 Red. masses -- 1.2461 2.8523 1.0722 Frc consts -- 2.0897 5.1308 6.8861 IR Inten -- 8.2288 0.0000 0.7254 Raman Activ -- 10.8680 22.2365 21.4430 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 -0.07 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.00 2 6 -0.02 0.01 -0.03 0.00 -0.22 0.00 0.01 0.00 0.05 3 6 0.01 0.05 0.03 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.05 0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.01 -0.03 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.00 -0.07 0.04 -0.02 -0.12 0.04 0.00 0.02 0.00 7 1 0.00 0.17 -0.37 -0.01 0.00 0.20 0.04 0.19 0.12 8 1 0.00 -0.04 -0.04 0.00 0.38 0.00 -0.10 0.00 -0.55 9 1 0.00 -0.04 -0.04 0.00 -0.38 0.00 -0.10 0.00 0.55 10 1 -0.08 0.37 0.07 -0.01 0.30 0.07 0.00 -0.01 0.15 11 1 0.00 0.16 -0.37 -0.01 0.00 -0.20 0.04 -0.19 -0.11 12 1 0.08 0.37 0.07 -0.02 -0.30 -0.08 0.00 0.01 -0.15 13 1 -0.02 -0.14 -0.29 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.05 -0.27 0.05 0.01 -0.30 0.07 0.00 -0.01 -0.20 15 1 -0.05 -0.27 0.05 0.02 0.30 -0.08 0.00 0.01 0.20 16 1 0.02 -0.14 -0.29 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8787 3306.7036 3308.7962 Red. masses -- 1.0591 1.0819 1.0740 Frc consts -- 6.8070 6.9698 6.9278 IR Inten -- 0.0545 27.3061 30.6999 Raman Activ -- 26.9090 78.5198 1.6951 Depolar (P) -- 0.7499 0.6903 0.7500 Depolar (U) -- 0.8571 0.8168 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.03 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.03 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.06 0.27 0.16 -0.03 -0.15 -0.09 0.04 0.18 0.11 8 1 -0.01 0.00 -0.05 0.11 0.00 0.64 0.07 0.00 0.39 9 1 -0.01 0.00 0.04 -0.11 0.00 0.65 0.07 0.00 -0.38 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.37 11 1 0.05 -0.27 -0.16 0.03 -0.15 -0.09 0.04 -0.19 -0.11 12 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 0.02 -0.36 13 1 -0.05 0.25 -0.15 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 0.02 0.34 16 1 -0.05 -0.25 0.15 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5127 3324.5990 3379.7973 Red. masses -- 1.0557 1.0641 1.1151 Frc consts -- 6.8456 6.9297 7.5046 IR Inten -- 30.9825 1.2179 0.0043 Raman Activ -- 0.4542 360.7090 23.3472 Depolar (P) -- 0.4035 0.0781 0.7499 Depolar (U) -- 0.5750 0.1449 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 0.01 -0.03 0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 0.01 0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 7 1 -0.06 -0.28 -0.17 0.06 0.27 0.16 0.07 0.32 0.18 8 1 0.00 0.00 0.00 0.04 0.00 0.21 0.00 0.00 -0.01 9 1 0.00 0.00 0.01 -0.04 0.00 0.21 0.00 0.00 0.01 10 1 0.00 -0.02 0.35 0.00 0.02 -0.37 0.00 0.02 -0.29 11 1 0.06 -0.28 -0.17 -0.06 0.27 0.16 0.07 -0.32 -0.18 12 1 0.00 -0.02 0.36 0.00 0.02 -0.37 0.00 -0.03 0.29 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 -0.07 0.35 -0.20 14 1 0.00 -0.02 -0.37 0.00 -0.02 -0.35 0.00 -0.03 -0.31 15 1 0.00 -0.02 -0.37 0.00 -0.02 -0.35 0.01 0.03 0.32 16 1 -0.06 -0.29 0.18 -0.05 -0.26 0.15 -0.07 -0.35 0.20 40 41 42 A A A Frequencies -- 3383.8802 3396.8667 3403.6749 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5733 7.6031 IR Inten -- 1.5603 12.6455 39.9208 Raman Activ -- 35.9956 92.1528 97.7787 Depolar (P) -- 0.7500 0.7498 0.6056 Depolar (U) -- 0.8571 0.8570 0.7543 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.00 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.34 -0.19 0.07 0.30 0.17 -0.07 -0.31 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.31 0.00 -0.03 0.33 0.00 0.03 -0.35 11 1 -0.07 0.34 0.19 -0.07 0.31 0.17 0.06 -0.31 -0.17 12 1 0.00 0.03 -0.32 0.00 -0.03 0.33 0.00 0.03 -0.35 13 1 -0.06 0.31 -0.17 -0.07 0.32 -0.18 -0.06 0.29 -0.16 14 1 0.00 -0.02 -0.29 0.00 -0.03 -0.35 0.00 -0.03 -0.33 15 1 0.00 0.03 0.29 0.00 -0.03 -0.35 0.00 -0.03 -0.33 16 1 -0.06 -0.31 0.17 0.07 0.32 -0.18 0.06 0.29 -0.16 ------------------- - 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 -- 397.92354 480.17289 758.16755 X 1.00000 0.00107 0.00000 Y -0.00107 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18038 0.11424 Rotational constants (GHZ): 4.53540 3.75852 2.38040 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.5 (Joules/Mol) 95.30104 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.39 549.90 568.82 636.30 661.16 (Kelvin) 661.73 711.26 1235.44 1244.60 1255.24 1275.39 1411.88 1561.35 1591.29 1610.39 1627.49 1669.99 1672.79 1709.22 1723.85 1753.02 2008.81 2018.60 2039.58 2047.71 2277.53 2301.64 2404.78 2427.07 2427.41 2514.01 4750.22 4752.10 4757.60 4760.61 4773.15 4783.35 4862.77 4868.64 4887.33 4897.12 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444357 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.557 74.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.596 8.937 Vibration 1 0.620 1.897 2.607 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.767 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257916D-56 -56.588522 -130.299886 Total V=0 0.185157D+14 13.267539 30.549638 Vib (Bot) 0.647669D-69 -69.188647 -159.312746 Vib (Bot) 1 0.130397D+01 0.115269 0.265416 Vib (Bot) 2 0.472338D+00 -0.325747 -0.750060 Vib (Bot) 3 0.452361D+00 -0.344515 -0.793276 Vib (Bot) 4 0.390187D+00 -0.408727 -0.941130 Vib (Bot) 5 0.370281D+00 -0.431468 -0.993493 Vib (Bot) 6 0.369836D+00 -0.431991 -0.994697 Vib (Bot) 7 0.334124D+00 -0.476092 -1.096242 Vib (V=0) 0.464958D+01 0.667414 1.536778 Vib (V=0) 1 0.189655D+01 0.277964 0.640035 Vib (V=0) 2 0.118782D+01 0.074752 0.172124 Vib (V=0) 3 0.117426D+01 0.069765 0.160640 Vib (V=0) 4 0.113423D+01 0.054701 0.125953 Vib (V=0) 5 0.112218D+01 0.050063 0.115273 Vib (V=0) 6 0.112192D+01 0.049960 0.115037 Vib (V=0) 7 0.110136D+01 0.041931 0.096550 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136247D+06 5.134328 11.822226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112997 0.000135881 0.000231400 2 6 -0.000265927 -0.000134773 0.000050516 3 6 0.000161421 0.000024929 -0.000123564 4 6 -0.000057476 0.000173522 0.000133300 5 6 -0.000080702 -0.000219800 -0.000161604 6 6 0.000290591 0.000016615 0.000016158 7 1 -0.000132197 0.000011848 0.000046597 8 1 0.000055844 -0.000061695 -0.000147878 9 1 -0.000141950 0.000063332 0.000070405 10 1 -0.000044039 0.000037766 0.000039016 11 1 0.000036971 -0.000042504 -0.000080302 12 1 0.000058814 0.000021046 -0.000089016 13 1 -0.000010950 0.000004561 0.000039244 14 1 -0.000009506 0.000025513 0.000024734 15 1 0.000010762 -0.000038247 0.000014153 16 1 0.000015348 -0.000017994 -0.000063159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290591 RMS 0.000106913 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152241 RMS 0.000052632 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 --- -0.07804 0.00294 0.00917 0.01561 0.01653 Eigenvalues --- 0.01700 0.03082 0.03120 0.03765 0.03996 Eigenvalues --- 0.04919 0.05000 0.05483 0.05884 0.06442 Eigenvalues --- 0.06456 0.06621 0.06645 0.06914 0.07540 Eigenvalues --- 0.08524 0.08740 0.10156 0.13076 0.13200 Eigenvalues --- 0.14245 0.16302 0.22104 0.38540 0.38596 Eigenvalues --- 0.38947 0.39089 0.39276 0.39610 0.39767 Eigenvalues --- 0.39803 0.39882 0.40185 0.40263 0.48007 Eigenvalues --- 0.48487 0.57768 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 -0.55538 0.55465 0.15023 0.15019 -0.14994 R13 D6 D34 D41 D21 1 -0.14989 0.11796 -0.11796 -0.11725 0.11724 Angle between quadratic step and forces= 73.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330451 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 -0.00015 0.00000 0.00006 0.00006 2.61055 R2 4.04529 0.00015 0.00000 -0.00131 -0.00131 4.04398 R3 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R4 2.02995 0.00000 0.00000 0.00008 0.00008 2.03003 R5 2.61082 0.00005 0.00000 -0.00027 -0.00027 2.61055 R6 2.03419 -0.00008 0.00000 -0.00014 -0.00014 2.03404 R7 4.04207 -0.00010 0.00000 0.00192 0.00192 4.04399 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03009 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R10 2.61104 0.00005 0.00000 -0.00049 -0.00049 2.61055 R11 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R12 2.02947 0.00001 0.00000 -0.00002 -0.00002 2.02944 R13 2.61027 -0.00015 0.00000 0.00029 0.00029 2.61055 R14 2.03419 -0.00008 0.00000 -0.00014 -0.00014 2.03404 R15 2.03000 0.00000 0.00000 0.00004 0.00004 2.03003 R16 2.02941 0.00001 0.00000 0.00003 0.00003 2.02944 A1 1.80450 -0.00004 0.00000 -0.00008 -0.00009 1.80441 A2 2.08756 0.00001 0.00000 0.00053 0.00053 2.08810 A3 2.07541 -0.00001 0.00000 -0.00102 -0.00102 2.07439 A4 1.76292 0.00009 0.00000 0.00114 0.00114 1.76406 A5 1.59487 -0.00004 0.00000 0.00026 0.00026 1.59513 A6 2.00188 0.00000 0.00000 -0.00022 -0.00022 2.00165 A7 2.12319 0.00015 0.00000 0.00060 0.00060 2.12379 A8 2.05048 -0.00008 0.00000 -0.00059 -0.00059 2.04989 A9 2.05051 -0.00008 0.00000 -0.00062 -0.00062 2.04989 A10 1.80453 0.00000 0.00000 -0.00011 -0.00011 1.80441 A11 2.08852 -0.00001 0.00000 -0.00042 -0.00042 2.08810 A12 2.07391 -0.00001 0.00000 0.00048 0.00048 2.07439 A13 1.76344 0.00003 0.00000 0.00061 0.00061 1.76406 A14 1.59586 0.00002 0.00000 -0.00073 -0.00073 1.59513 A15 2.00158 0.00000 0.00000 0.00007 0.00007 2.00165 A16 1.80509 -0.00001 0.00000 -0.00067 -0.00067 1.80441 A17 1.59481 0.00001 0.00000 0.00032 0.00032 1.59512 A18 1.76448 0.00004 0.00000 -0.00042 -0.00042 1.76406 A19 2.07465 -0.00001 0.00000 -0.00026 -0.00026 2.07439 A20 2.08763 -0.00001 0.00000 0.00047 0.00047 2.08810 A21 2.00146 0.00000 0.00000 0.00019 0.00019 2.00165 A22 2.12321 0.00015 0.00000 0.00058 0.00058 2.12379 A23 2.05056 -0.00008 0.00000 -0.00067 -0.00067 2.04990 A24 2.05041 -0.00007 0.00000 -0.00052 -0.00052 2.04989 A25 1.80394 -0.00004 0.00000 0.00048 0.00047 1.80442 A26 1.59592 -0.00004 0.00000 -0.00080 -0.00080 1.59513 A27 1.76189 0.00008 0.00000 0.00217 0.00217 1.76406 A28 2.07468 -0.00001 0.00000 -0.00030 -0.00030 2.07439 A29 2.08844 0.00001 0.00000 -0.00034 -0.00034 2.08810 A30 2.00199 0.00000 0.00000 -0.00034 -0.00034 2.00165 D1 1.12773 -0.00003 0.00000 0.00242 0.00242 1.13015 D2 -1.64239 0.00001 0.00000 0.00439 0.00439 -1.63800 D3 3.06791 0.00005 0.00000 0.00403 0.00403 3.07194 D4 0.29779 0.00009 0.00000 0.00600 0.00600 0.30379 D5 -0.60350 0.00004 0.00000 0.00250 0.00250 -0.60099 D6 2.90957 0.00009 0.00000 0.00447 0.00447 2.91404 D7 0.00506 -0.00002 0.00000 -0.00506 -0.00506 0.00000 D8 -2.09209 0.00002 0.00000 -0.00460 -0.00460 -2.09669 D9 2.17503 0.00002 0.00000 -0.00433 -0.00433 2.17070 D10 -2.16460 -0.00005 0.00000 -0.00610 -0.00610 -2.17070 D11 2.02144 -0.00002 0.00000 -0.00564 -0.00564 2.01580 D12 0.00537 -0.00001 0.00000 -0.00537 -0.00537 0.00000 D13 2.10276 -0.00005 0.00000 -0.00606 -0.00607 2.09669 D14 0.00560 -0.00002 0.00000 -0.00560 -0.00560 0.00000 D15 -2.01046 -0.00001 0.00000 -0.00534 -0.00533 -2.01580 D16 -1.13281 0.00003 0.00000 0.00266 0.00266 -1.13015 D17 -3.07412 0.00000 0.00000 0.00218 0.00218 -3.07194 D18 0.59911 0.00004 0.00000 0.00189 0.00189 0.60100 D19 1.63730 -0.00001 0.00000 0.00070 0.00070 1.63800 D20 -0.30401 -0.00004 0.00000 0.00022 0.00022 -0.30379 D21 -2.91396 0.00000 0.00000 -0.00007 -0.00007 -2.91403 D22 0.00509 -0.00002 0.00000 -0.00510 -0.00509 -0.00001 D23 2.10207 -0.00003 0.00000 -0.00539 -0.00539 2.09668 D24 -2.16554 -0.00002 0.00000 -0.00517 -0.00517 -2.17071 D25 2.17604 -0.00001 0.00000 -0.00535 -0.00535 2.17069 D26 -2.01017 -0.00002 0.00000 -0.00564 -0.00564 -2.01581 D27 0.00541 -0.00001 0.00000 -0.00542 -0.00542 -0.00001 D28 -2.09133 0.00000 0.00000 -0.00537 -0.00536 -2.09670 D29 0.00565 -0.00002 0.00000 -0.00566 -0.00566 -0.00001 D30 2.02122 -0.00001 0.00000 -0.00544 -0.00544 2.01579 D31 1.12800 -0.00002 0.00000 0.00215 0.00215 1.13016 D32 -1.64211 0.00003 0.00000 0.00411 0.00411 -1.63800 D33 -0.60325 -0.00002 0.00000 0.00226 0.00226 -0.60098 D34 2.90983 0.00002 0.00000 0.00422 0.00422 2.91405 D35 3.07057 0.00002 0.00000 0.00139 0.00139 3.07195 D36 0.30046 0.00006 0.00000 0.00334 0.00334 0.30380 D37 -1.13249 0.00005 0.00000 0.00234 0.00234 -1.13015 D38 0.59941 -0.00003 0.00000 0.00158 0.00158 0.60099 D39 -3.07141 -0.00003 0.00000 -0.00054 -0.00054 -3.07195 D40 1.63765 0.00000 0.00000 0.00035 0.00035 1.63800 D41 -2.91363 -0.00007 0.00000 -0.00041 -0.00041 -2.91404 D42 -0.30127 -0.00008 0.00000 -0.00252 -0.00252 -0.30379 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 08 14:50:11 2014.