Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3540. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+f req real.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 -1.19129 -0.39087 -1.93269 C -1.35713 0.80984 -2.44553 C -0.93689 1.21805 -3.83606 C 0.16112 2.26027 -3.49085 C 0.11145 2.2038 -1.98381 C 1.09 1.77451 -1.21547 H -1.49618 -0.62624 -0.9308 H -1.80775 1.5862 -1.85058 H -0.81256 2.53083 -1.5377 H 2.02621 1.44042 -1.62383 H 0.99844 1.74163 -0.14651 H -0.74584 -1.19078 -2.49534 H -1.74446 1.67155 -4.40229 H -0.54964 0.38939 -4.41923 H -0.09127 3.24074 -3.88253 H 1.13108 1.98472 -3.89082 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42536 1.11684 -1.4549 C -1.59612 1.13635 -2.95399 C -1.15952 0.20233 -3.77204 C 0.77118 2.7592 -3.39481 C -0.35322 2.78234 -2.71115 C -0.49609 2.3475 -1.27334 H -2.36272 1.25103 -0.92406 H -2.10231 1.99961 -3.35188 H -1.26006 3.11502 -3.18732 H 0.45205 2.08406 -0.81688 H -0.96359 3.10394 -0.65069 H -0.97038 0.2003 -1.0948 H -1.29503 0.27109 -4.83461 H -0.65032 -0.67305 -3.41247 H 1.69573 2.43388 -2.9541 H 0.81623 3.06707 -4.42211 Iteration 1 RMS(Cart)= 0.07834132 RMS(Int)= 0.73164095 Iteration 2 RMS(Cart)= 0.05099516 RMS(Int)= 0.72686385 Iteration 3 RMS(Cart)= 0.04492593 RMS(Int)= 0.72533106 Iteration 4 RMS(Cart)= 0.04107883 RMS(Int)= 0.72596335 Iteration 5 RMS(Cart)= 0.03870300 RMS(Int)= 0.72809800 Iteration 6 RMS(Cart)= 0.03625195 RMS(Int)= 0.73081592 Iteration 7 RMS(Cart)= 0.03480481 RMS(Int)= 0.73280680 Iteration 8 RMS(Cart)= 0.02434949 RMS(Int)= 0.73464686 Iteration 9 RMS(Cart)= 0.01192536 RMS(Int)= 0.73582561 Iteration 10 RMS(Cart)= 0.01121262 RMS(Int)= 0.73704273 Iteration 11 RMS(Cart)= 0.01064072 RMS(Int)= 0.73857225 Iteration 12 RMS(Cart)= 0.00997055 RMS(Int)= 0.74051135 Iteration 13 RMS(Cart)= 0.00919204 RMS(Int)= 0.74288382 Iteration 14 RMS(Cart)= 0.00837264 RMS(Int)= 0.74568015 Iteration 15 RMS(Cart)= 0.00764309 RMS(Int)= 0.74887916 Iteration 16 RMS(Cart)= 0.00717275 RMS(Int)= 0.75246244 Iteration 17 RMS(Cart)= 0.00571942 RMS(Int)= 0.75481046 Iteration 18 RMS(Cart)= 0.00403350 RMS(Int)= 0.75569978 Iteration 19 RMS(Cart)= 0.00246917 RMS(Int)= 0.75612842 Iteration 20 RMS(Cart)= 0.00170298 RMS(Int)= 0.75636265 Iteration 21 RMS(Cart)= 0.00125129 RMS(Int)= 0.75650376 Iteration 22 RMS(Cart)= 0.00095070 RMS(Int)= 0.75659613 Iteration 23 RMS(Cart)= 0.00073781 RMS(Int)= 0.75666062 Iteration 24 RMS(Cart)= 0.00058159 RMS(Int)= 0.75670764 Iteration 25 RMS(Cart)= 0.00046402 RMS(Int)= 0.75674286 Iteration 26 RMS(Cart)= 0.00037382 RMS(Int)= 0.75676959 Iteration 27 RMS(Cart)= 0.00030368 RMS(Int)= 0.75678997 Iteration 28 RMS(Cart)= 0.00024875 RMS(Int)= 0.75680546 Iteration 29 RMS(Cart)= 0.00020573 RMS(Int)= 0.75681711 Iteration 30 RMS(Cart)= 0.00017231 RMS(Int)= 0.75682572 Iteration 31 RMS(Cart)= 0.00014677 RMS(Int)= 0.75683188 Iteration 32 RMS(Cart)= 0.00012777 RMS(Int)= 0.75683608 Iteration 33 RMS(Cart)= 0.00011418 RMS(Int)= 0.75683868 Iteration 34 RMS(Cart)= 0.00010497 RMS(Int)= 0.75683999 Iteration 35 RMS(Cart)= 0.00009918 RMS(Int)= 0.75684024 Iteration 36 RMS(Cart)= 0.00008425 RMS(Int)= 0.75684005 Iteration 37 RMS(Cart)= 0.00007069 RMS(Int)= 0.75683970 Iteration 38 RMS(Cart)= 0.00005989 RMS(Int)= 0.75683924 Iteration 39 RMS(Cart)= 0.00005102 RMS(Int)= 0.75683873 Iteration 40 RMS(Cart)= 0.00004365 RMS(Int)= 0.75683818 Iteration 41 RMS(Cart)= 0.00003745 RMS(Int)= 0.75683763 Iteration 42 RMS(Cart)= 0.00003220 RMS(Int)= 0.75683707 Iteration 43 RMS(Cart)= 0.00002774 RMS(Int)= 0.75683654 Iteration 44 RMS(Cart)= 0.00002394 RMS(Int)= 0.75683603 Iteration 45 RMS(Cart)= 0.00002068 RMS(Int)= 0.75683554 Iteration 46 RMS(Cart)= 0.00001789 RMS(Int)= 0.75683508 Iteration 47 RMS(Cart)= 0.00001549 RMS(Int)= 0.75683466 Iteration 48 RMS(Cart)= 0.00001343 RMS(Int)= 0.75683427 Iteration 49 RMS(Cart)= 0.00001165 RMS(Int)= 0.75683391 Iteration 50 RMS(Cart)= 0.00001011 RMS(Int)= 0.75683359 Iteration 51 RMS(Cart)= 0.00000878 RMS(Int)= 0.75683329 Iteration 52 RMS(Cart)= 0.00000763 RMS(Int)= 0.75683303 Iteration 53 RMS(Cart)= 0.00000663 RMS(Int)= 0.75683279 Iteration 54 RMS(Cart)= 0.00000577 RMS(Int)= 0.75683257 Iteration 55 RMS(Cart)= 0.00000502 RMS(Int)= 0.75683238 Iteration 56 RMS(Cart)= 0.00000437 RMS(Int)= 0.75683221 Iteration 57 RMS(Cart)= 0.00000380 RMS(Int)= 0.75683206 Iteration 58 RMS(Cart)= 0.00000331 RMS(Int)= 0.75683193 Iteration 59 RMS(Cart)= 0.00000288 RMS(Int)= 0.75683181 Iteration 60 RMS(Cart)= 0.00000251 RMS(Int)= 0.75683170 Iteration 61 RMS(Cart)= 0.00000218 RMS(Int)= 0.75683161 Iteration 62 RMS(Cart)= 0.00000190 RMS(Int)= 0.75683152 Iteration 63 RMS(Cart)= 0.00000166 RMS(Int)= 0.75683145 Iteration 64 RMS(Cart)= 0.00000144 RMS(Int)= 0.75683139 Iteration 65 RMS(Cart)= 0.00000126 RMS(Int)= 0.75683133 Iteration 66 RMS(Cart)= 0.00000109 RMS(Int)= 0.75683128 Iteration 67 RMS(Cart)= 0.00000095 RMS(Int)= 0.75683124 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.75683120 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.75683116 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.75683114 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.75683111 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.75683109 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.75683107 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.75683105 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.75683103 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.75683102 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6813 0.1822 0.1942 1.0659 2 6.0964 4.5607 -1.5811 -1.5357 0.9713 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6759 -0.1822 -0.1755 0.9636 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 4.4701 1.5811 1.5358 0.9714 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6743 -0.1822 -0.1772 0.9727 11 2.0514 2.0411 -0.0103 -0.0103 1.0000 12 2.0499 2.0392 -0.0108 -0.0108 1.0000 13 2.4871 2.6436 0.1822 0.1565 0.8591 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1190 1.4451 0.3132 0.3262 1.0415 18 2.1270 2.1049 -0.0797 -0.0221 0.2778 19 2.1262 2.0896 -0.0784 -0.0366 0.4674 20 1.7118 1.7203 0.1145 0.0085 0.0739 21 1.8996 1.9209 0.0304 0.0213 0.7007 22 2.0300 2.0114 -0.0750 -0.0186 0.2479 23 2.1783 2.1682 0.0000 -0.0101 24 2.0888 2.0582 -0.0364 -0.0306 0.8398 25 2.0160 2.0567 0.0364 0.0407 1.1182 26 1.7453 1.4196 -0.3132 -0.3257 1.0401 27 1.9676 2.1455 0.0797 0.1779 2.2323 28 1.9695 2.0257 0.0784 0.0562 0.7172 29 1.9408 1.9193 -0.1145 -0.0215 0.1875 30 1.9604 1.9194 -0.0304 -0.0410 1.3484 31 1.8800 1.9486 0.0750 0.0686 0.9143 32 1.7453 1.4496 -0.3132 -0.2957 0.9442 33 1.9408 2.6806 -0.0206 0.7398 -35.9091 34 1.9604 1.6386 -0.1243 -0.3218 2.5889 35 1.9676 2.1528 0.0793 0.1851 2.3351 36 1.9695 2.1732 0.0788 0.2038 2.5871 37 1.8800 1.2440 0.0750 -0.6360 -8.4795 38 2.1783 2.1969 0.0000 0.0186 39 2.0160 2.0430 0.0364 0.0270 0.7422 40 2.0888 2.0433 -0.0364 -0.0455 1.2505 41 1.1190 1.3880 0.3132 0.2691 0.8591 42 1.8996 1.9513 0.0304 0.0517 1.7002 43 1.7118 1.7280 0.1145 0.0162 0.1414 44 2.1262 2.0949 -0.0784 -0.0313 0.3992 45 2.1270 2.1161 -0.0797 -0.0109 0.1370 46 2.0300 2.0035 -0.0750 -0.0264 0.3525 47 1.6733 1.8400 0.1640 0.1668 1.0166 48 -1.4494 -1.2882 0.1637 0.1613 0.9853 49 3.1260 -2.7725 -2.6727 -5.8986 2.2069 50 0.0033 0.3825 0.4685 0.3791 0.8093 51 -0.0191 -0.0628 -0.0328 -0.0437 1.3322 52 3.1414 3.0922 -0.0332 -0.0492 1.4834 53 0.0000 -0.0081 0.0000 -0.0081 54 -2.0417 -2.0729 -0.0255 -0.0312 1.2241 55 2.1222 2.0918 -0.0200 -0.0303 1.5166 56 -2.1222 -2.1023 0.0200 0.0199 0.9944 57 2.1193 2.1161 -0.0055 -0.0032 58 0.0000 -0.0024 0.0000 -0.0024 59 2.0417 2.0702 0.0255 0.0284 1.1162 60 0.0000 0.0053 0.0000 0.0053 61 -2.1193 -2.1132 0.0055 0.0061 62 -2.0013 -1.8336 0.1640 0.1678 1.0227 63 2.2195 2.5606 -2.6727 0.3411 -0.1276 64 0.0847 0.0525 -0.0328 -0.0322 0.9803 65 1.1221 1.2946 0.1637 0.1726 1.0542 66 -0.9403 -0.5944 0.4685 0.3459 0.7383 67 -3.0750 -3.1024 -0.0332 -0.0274 0.8254 68 0.0000 0.0302 0.0000 0.0302 69 -2.0821 -3.1391 2.0619 -1.0570 -0.5126 70 2.0927 2.2000 -2.1074 0.1074 -0.0510 71 2.0821 2.1592 0.0200 0.0770 3.8508 72 0.0000 -1.0101 -1.0597 -1.0101 0.9533 73 -2.1084 -1.9541 1.0542 0.1542 0.1463 74 -2.0927 -1.9713 0.0255 0.1214 4.7637 75 2.1084 1.1426 -1.0542 -0.9658 0.9162 76 0.0000 0.1986 1.0597 0.1986 0.1874 77 2.0013 1.8873 -0.1640 -0.1140 0.6952 78 -1.1221 -1.2516 -0.1637 -0.1296 0.7915 79 -2.2195 -1.2395 1.1002 0.9799 0.8907 80 0.9403 1.9047 1.1005 0.9644 0.8763 81 -0.0847 0.3174 1.6054 0.4021 0.2505 82 3.0750 -2.8215 -1.5359 -5.8966 3.8392 83 -1.6733 -1.8638 -0.1640 -0.1905 1.1615 84 0.0191 0.0426 0.0328 0.0236 0.7180 85 -3.1260 2.7744 2.6727 5.9005 2.2076 86 1.4494 1.2751 -0.1637 -0.1743 1.0649 87 -3.1414 -3.1016 0.0332 0.0398 1.1993 88 -0.0033 -0.3698 -0.4685 -0.3665 0.7823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4134 3.2261 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.416 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3655 1.5528 3.2261 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4152 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0801 1.0856 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0791 1.0848 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3989 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 82.8004 64.1121 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.5992 121.8675 112.7375 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.724 121.8227 112.8417 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.5631 98.0785 111.1992 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.0592 108.8385 112.3225 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.2442 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.2288 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.9273 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.8397 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.3372 100.0 64.1121 estimate D2E/DX2 ! ! A11 A(2,3,13) 122.9281 112.7375 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 116.0623 112.8417 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.9693 111.1992 98.0785 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.9736 112.3225 108.8385 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.6442 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 83.0579 100.0 64.1121 estimate D2E/DX2 ! ! A17 A(3,4,15) 153.5856 111.1992 108.8385 estimate D2E/DX2 ! ! A18 A(3,4,16) 93.884 112.3225 98.0785 estimate D2E/DX2 ! ! A19 A(5,4,15) 123.3449 112.7375 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 124.517 112.8417 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 71.2764 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.8741 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.0552 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.0705 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 79.528 64.1121 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 111.8003 108.8385 112.3225 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.006 98.0785 111.1992 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.03 121.8227 112.8417 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.2419 121.8675 112.7375 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.7949 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.4266 95.8716 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -73.806 -83.0466 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -158.854 179.1081 -127.1653 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.9134 0.1899 53.876 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.5979 -1.0921 -4.854 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.1694 179.9897 176.1874 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.4613 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.7686 -116.9816 -119.9012 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 119.8519 121.5904 119.2978 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.4505 -121.5904 -119.2978 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.2422 121.4279 120.801 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.1374 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.611 116.9816 119.9012 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.3037 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.0759 -121.4279 -120.801 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.0566 -114.6688 -95.8716 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.7089 127.1653 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 3.0101 4.854 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 74.1766 64.2899 83.0466 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.0579 -53.876 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.7566 -176.1874 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 1.7287 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -179.86 -119.2978 116.9816 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 126.0535 119.9012 -121.5904 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 123.7121 119.2978 121.5904 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -57.8767 0.0 -121.4279 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -111.9632 -120.801 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -112.9473 -119.9012 -116.9816 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 65.464 120.801 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 11.3775 0.0 121.4279 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.1346 114.6688 95.8716 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -71.7131 -64.2899 -83.0466 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -71.0194 -127.1653 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 109.1329 53.876 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 18.1874 -4.854 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -161.6604 176.1874 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -106.7884 -95.8716 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 2.4426 1.0921 4.854 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 158.964 -179.1081 127.1653 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 73.0593 83.0466 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.7097 -179.9897 -176.1874 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.1882 -0.1899 -53.876 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785757 -0.204004 -1.800260 2 6 0 -1.381616 0.860163 -2.525322 3 6 0 -1.340040 0.984818 -3.935241 4 6 0 0.245576 2.651160 -3.383329 5 6 0 -0.023234 2.226027 -2.060578 6 6 0 0.841756 1.489192 -1.244560 7 1 0 -1.117873 -0.441805 -0.801058 8 1 0 -1.888229 1.629293 -1.967158 9 1 0 -0.980863 2.491752 -1.645727 10 1 0 1.827995 1.228950 -1.598644 11 1 0 0.730442 1.484655 -0.170855 12 1 0 -0.310288 -1.014199 -2.332503 13 1 0 -2.144757 1.417597 -4.510035 14 1 0 -0.858030 0.179283 -4.468670 15 1 0 0.956484 3.427752 -3.624443 16 1 0 1.013724 2.233420 -4.015661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418878 0.000000 3 C 2.505728 1.416030 0.000000 4 C 3.423699 2.567411 2.365477 0.000000 5 C 2.560128 1.981608 2.605559 1.415156 0.000000 6 C 2.413403 2.641858 3.500627 2.505979 1.398935 7 H 1.079470 2.176641 3.450756 4.253651 3.146737 8 H 2.145759 1.076924 2.142244 2.757331 1.960363 9 H 2.707222 1.896410 2.764369 2.132797 1.076924 10 H 2.987592 3.361003 3.944076 2.777019 2.152812 11 H 2.793813 3.224019 4.325198 3.451930 2.165344 12 H 1.079708 2.167524 2.761382 3.853321 3.264262 13 H 3.437929 2.198227 1.079470 2.916305 3.339799 14 H 2.696766 2.124699 1.079708 2.916520 3.268785 15 H 4.421844 3.642430 3.367275 1.080103 2.202196 16 H 3.753288 3.137611 2.665648 1.079075 2.213072 6 7 8 9 10 6 C 0.000000 7 H 2.786680 0.000000 8 H 2.827471 2.498537 0.000000 9 H 2.118490 3.055813 1.292465 0.000000 10 H 1.079708 3.479325 3.755849 3.080028 0.000000 11 H 1.079470 2.743114 3.178846 2.473471 1.818953 12 H 2.962734 1.823500 3.100231 3.634973 3.184733 13 H 4.425801 4.274152 2.564536 3.273029 4.928950 14 H 3.872986 3.728894 3.069431 3.651248 4.068610 15 H 3.071648 5.219955 3.751459 2.923137 3.114182 16 H 2.874448 4.694061 3.603147 3.108328 2.741163 11 12 13 14 15 11 H 0.000000 12 H 3.464118 0.000000 13 H 5.205742 3.744404 0.000000 14 H 4.764290 2.507515 1.786282 0.000000 15 H 3.969131 4.796327 3.800354 3.815460 0.000000 16 H 3.927268 3.890124 3.299391 2.815699 1.258077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924478 1.431949 -0.254651 2 6 0 0.997382 0.191628 0.430552 3 6 0 1.427493 -1.020977 -0.160832 4 6 0 -0.895136 -1.463477 -0.089644 5 6 0 -0.953009 -0.157974 0.453476 6 6 0 -1.445322 0.979045 -0.196013 7 1 0 0.923833 2.362625 0.292247 8 1 0 0.695027 0.167722 1.463883 9 1 0 -0.582548 -0.027750 1.456254 10 1 0 -1.862427 0.896351 -1.188461 11 1 0 -1.769230 1.845484 0.360426 12 1 0 1.263459 1.499192 -1.277558 13 1 0 1.964634 -1.781832 0.384909 14 1 0 1.759507 -0.957072 -1.186235 15 1 0 -1.769080 -2.074817 -0.260250 16 1 0 -0.958488 -1.691072 -1.142540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797385 3.8838992 2.3854547 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 228.9553852633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.93D-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=4724289. 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) = -231.316790253 A.U. after 17 cycles NFock= 17 Conv=0.93D-08 -V/T= 2.0006 ********************************************************************** 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 -- -11.21268 -11.19319 -11.19196 -11.17525 -11.14412 Alpha occ. eigenvalues -- -11.13498 -1.11946 -1.02309 -0.93721 -0.88943 Alpha occ. eigenvalues -- -0.83681 -0.73197 -0.67526 -0.62204 -0.60858 Alpha occ. eigenvalues -- -0.57643 -0.55267 -0.53593 -0.51077 -0.46655 Alpha occ. eigenvalues -- -0.39366 -0.27710 -0.23937 Alpha virt. eigenvalues -- 0.06031 0.11618 0.24540 0.27801 0.29964 Alpha virt. eigenvalues -- 0.31352 0.33291 0.34395 0.35461 0.36146 Alpha virt. eigenvalues -- 0.37837 0.42140 0.48096 0.50168 0.54087 Alpha virt. eigenvalues -- 0.57827 0.63288 0.83735 0.86659 0.94786 Alpha virt. eigenvalues -- 0.96237 0.98569 1.01424 1.02912 1.03681 Alpha virt. eigenvalues -- 1.06320 1.08176 1.10201 1.12639 1.23071 Alpha virt. eigenvalues -- 1.24301 1.26686 1.28492 1.31869 1.33051 Alpha virt. eigenvalues -- 1.34212 1.35612 1.36805 1.38996 1.40633 Alpha virt. eigenvalues -- 1.43710 1.45918 1.59542 1.62954 1.67170 Alpha virt. eigenvalues -- 1.80614 1.90328 2.08921 2.13239 2.38235 Alpha virt. eigenvalues -- 3.01200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.240512 0.493238 -0.079079 0.002531 -0.037735 -0.073761 2 C 0.493238 5.986979 0.406866 -0.061752 -0.489910 -0.101740 3 C -0.079079 0.406866 5.183494 0.100733 -0.045246 0.001140 4 C 0.002531 -0.061752 0.100733 5.474009 0.400761 -0.089844 5 C -0.037735 -0.489910 -0.045246 0.400761 5.766561 0.511988 6 C -0.073761 -0.101740 0.001140 -0.089844 0.511988 5.467860 7 H 0.384859 -0.045448 0.001993 -0.000009 0.000578 -0.002976 8 H -0.044599 0.415168 -0.038343 0.001982 -0.039289 0.004640 9 H 0.002393 -0.032551 -0.002270 -0.049027 0.407608 -0.061613 10 H 0.000221 0.001370 0.000023 -0.000006 -0.051770 0.397789 11 H 0.004193 0.002810 -0.000088 0.003195 -0.051036 0.377590 12 H 0.387969 -0.048652 0.001099 -0.000009 0.001007 0.000893 13 H 0.001608 -0.039870 0.389670 -0.004952 -0.000294 -0.000085 14 H 0.000330 -0.062827 0.391798 -0.001467 0.001956 0.000283 15 H 0.000117 0.001994 0.001301 0.371858 -0.030488 0.003779 16 H 0.000036 0.000539 -0.010009 0.355072 -0.053042 -0.002666 7 8 9 10 11 12 1 C 0.384859 -0.044599 0.002393 0.000221 0.004193 0.387969 2 C -0.045448 0.415168 -0.032551 0.001370 0.002810 -0.048652 3 C 0.001993 -0.038343 -0.002270 0.000023 -0.000088 0.001099 4 C -0.000009 0.001982 -0.049027 -0.000006 0.003195 -0.000009 5 C 0.000578 -0.039289 0.407608 -0.051770 -0.051036 0.001007 6 C -0.002976 0.004640 -0.061613 0.397789 0.377590 0.000893 7 H 0.443226 -0.000783 0.000312 0.000016 0.000131 -0.022414 8 H -0.000783 0.466272 -0.023167 -0.000089 0.000007 0.001753 9 H 0.000312 -0.023167 0.500542 0.002189 0.000828 -0.000094 10 H 0.000016 -0.000089 0.002189 0.472455 -0.024349 -0.000162 11 H 0.000131 0.000007 0.000828 -0.024349 0.487323 -0.000037 12 H -0.022414 0.001753 -0.000094 -0.000162 -0.000037 0.444890 13 H -0.000036 -0.001955 0.000298 0.000001 0.000000 -0.000012 14 H 0.000030 0.002394 -0.000125 -0.000019 0.000000 0.001786 15 H 0.000000 0.000023 -0.001987 -0.000104 -0.000139 -0.000001 16 H 0.000004 -0.000143 0.003114 0.001269 0.000140 -0.000027 13 14 15 16 1 C 0.001608 0.000330 0.000117 0.000036 2 C -0.039870 -0.062827 0.001994 0.000539 3 C 0.389670 0.391798 0.001301 -0.010009 4 C -0.004952 -0.001467 0.371858 0.355072 5 C -0.000294 0.001956 -0.030488 -0.053042 6 C -0.000085 0.000283 0.003779 -0.002666 7 H -0.000036 0.000030 0.000000 0.000004 8 H -0.001955 0.002394 0.000023 -0.000143 9 H 0.000298 -0.000125 -0.001987 0.003114 10 H 0.000001 -0.000019 -0.000104 0.001269 11 H 0.000000 0.000000 -0.000139 0.000140 12 H -0.000012 0.001786 -0.000001 -0.000027 13 H 0.456654 -0.028876 -0.000079 0.000351 14 H -0.028876 0.488139 0.000037 -0.000980 15 H -0.000079 0.000037 0.536162 -0.122221 16 H 0.000351 -0.000980 -0.122221 0.646103 Mulliken charges: 1 1 C -0.282834 2 C -0.426215 3 C -0.303084 4 C -0.503073 5 C -0.291649 6 C -0.433278 7 H 0.240518 8 H 0.256131 9 H 0.253550 10 H 0.201165 11 H 0.199433 12 H 0.232010 13 H 0.227577 14 H 0.207540 15 H 0.239749 16 H 0.182460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.189695 2 C -0.170085 3 C 0.132033 4 C -0.080864 5 C -0.038098 6 C -0.032680 Electronic spatial extent (au): = 592.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9479 Y= 1.6892 Z= -0.4891 Tot= 1.9978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0396 YY= -38.9566 ZZ= -37.1116 XY= -0.0642 XZ= 0.2547 YZ= 1.7539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0037 YY= 0.0793 ZZ= 1.9243 XY= -0.0642 XZ= 0.2547 YZ= 1.7539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8312 YYY= 13.2520 ZZZ= -0.0073 XYY= 2.4797 XXY= -5.1920 XXZ= -7.2120 XZZ= 1.5355 YZZ= 1.5384 YYZ= -3.6239 XYZ= -4.4716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -402.2089 YYYY= -339.7518 ZZZZ= -91.7444 XXXY= -7.3494 XXXZ= 2.4076 YYYX= 4.4014 YYYZ= 14.0345 ZZZX= -1.1767 ZZZY= 0.1243 XXYY= -102.7236 XXZZ= -76.6670 YYZZ= -72.0012 XXYZ= 2.0334 YYXZ= 5.9228 ZZXY= 0.0297 N-N= 2.289553852633D+02 E-N=-9.956298030724D+02 KE= 2.311824874781D+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 -0.065975350 0.025433932 -0.054506738 2 6 -0.082345410 -0.139808877 -0.020088005 3 6 0.004025238 0.001495396 0.022200434 4 6 0.016962620 -0.026871228 -0.038991311 5 6 0.141846879 0.050619743 0.079626726 6 6 -0.004465680 0.059365733 -0.024022120 7 1 0.013626691 0.013422758 0.001391645 8 1 -0.033006353 -0.043599822 -0.016361221 9 1 0.046573776 0.043995677 0.013205523 10 1 -0.006801468 -0.003461932 -0.003709329 11 1 -0.009805738 -0.006451471 -0.003359914 12 1 0.005562552 0.008673947 0.001372271 13 1 0.006147781 0.010565461 0.011080338 14 1 0.009604762 0.008525206 0.000606363 15 1 -0.048046986 0.072961899 0.015722464 16 1 0.006096686 -0.074866421 0.015832874 ------------------------------------------------------------------- Cartesian Forces: Max 0.141846879 RMS 0.044095310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117421784 RMS 0.034168405 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 --- 0.00820 0.01469 0.01858 0.02064 0.02905 Eigenvalues --- 0.03326 0.03557 0.03593 0.04188 0.04337 Eigenvalues --- 0.05040 0.05130 0.05345 0.05985 0.06740 Eigenvalues --- 0.07560 0.07681 0.08081 0.08813 0.09124 Eigenvalues --- 0.09813 0.10369 0.12376 0.15985 0.15995 Eigenvalues --- 0.15999 0.17162 0.21944 0.35982 0.36029 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36106 0.36369 0.36369 0.38532 0.40878 Eigenvalues --- 0.42869 0.445841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D15 D11 D12 D30 1 0.25340 0.25156 0.25155 0.24970 0.23235 D27 D8 D9 D13 D10 1 0.22394 0.21990 0.21805 0.21799 0.21614 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05988 0.05988 -0.07464 0.03557 2 R2 -0.39940 -0.39940 -0.01561 0.01469 3 R3 0.00299 0.00299 -0.01887 0.01858 4 R4 0.00248 0.00248 -0.00856 0.02064 5 R5 -0.05555 -0.05555 -0.01057 0.02905 6 R6 0.00000 0.00000 -0.04504 0.03326 7 R7 0.39955 0.39955 -0.00402 0.00820 8 R8 -0.00299 -0.00299 0.02844 0.03593 9 R9 -0.00248 -0.00248 0.03367 0.04188 10 R10 -0.03678 -0.03678 0.05944 0.04337 11 R11 -0.00268 -0.00268 -0.00781 0.05040 12 R12 -0.00279 -0.00279 0.00098 0.05130 13 R13 0.03160 0.03160 -0.00843 0.05345 14 R14 0.00000 0.00000 0.00258 0.05985 15 R15 0.00248 0.00248 0.00342 0.06740 16 R16 0.00299 0.00299 -0.00832 0.07560 17 A1 0.08889 0.08889 -0.00371 0.07681 18 A2 -0.02175 -0.02175 -0.00422 0.08081 19 A3 -0.01242 -0.01242 0.00509 0.08813 20 A4 0.00965 0.00965 -0.00436 0.09124 21 A5 0.00840 0.00840 -0.04408 0.09813 22 A6 -0.01128 -0.01128 -0.06941 0.10369 23 A7 -0.00983 -0.00983 -0.02347 0.12376 24 A8 -0.00451 -0.00451 0.00864 0.15985 25 A9 0.01435 0.01435 -0.00115 0.15995 26 A10 -0.08515 -0.08515 0.00194 0.15999 27 A11 0.04558 0.04558 0.01949 0.17162 28 A12 0.00190 0.00190 0.05517 0.21944 29 A13 -0.00810 -0.00810 0.00864 0.35982 30 A14 -0.01383 -0.01383 0.00177 0.36029 31 A15 0.01672 0.01672 -0.00259 0.36030 32 A16 -0.09463 -0.09463 -0.00106 0.36030 33 A17 0.06219 0.06219 -0.00044 0.36058 34 A18 -0.10694 -0.10694 -0.00212 0.36058 35 A19 0.02759 0.02759 -0.00386 0.36058 36 A20 0.09812 0.09812 0.01192 0.36106 37 A21 -0.03662 -0.03662 -0.01273 0.36369 38 A22 0.00820 0.00820 -0.01205 0.36369 39 A23 0.00541 0.00541 -0.02162 0.38532 40 A24 -0.01360 -0.01360 -0.01064 0.40878 41 A25 0.04315 0.04315 -0.01627 0.42869 42 A26 0.04236 0.04236 -0.05894 0.44584 43 A27 0.00693 0.00693 0.000001000.00000 44 A28 -0.01782 -0.01782 0.000001000.00000 45 A29 -0.00169 -0.00169 0.000001000.00000 46 A30 -0.01652 -0.01652 0.000001000.00000 47 D1 0.04917 0.04917 0.000001000.00000 48 D2 0.04872 0.04872 0.000001000.00000 49 D3 0.11358 0.11358 0.000001000.00000 50 D4 0.11313 0.11313 0.000001000.00000 51 D5 -0.00955 -0.00955 0.000001000.00000 52 D6 -0.01000 -0.01000 0.000001000.00000 53 D7 -0.01703 -0.01703 0.000001000.00000 54 D8 -0.01339 -0.01339 0.000001000.00000 55 D9 -0.01634 -0.01634 0.000001000.00000 56 D10 -0.00340 -0.00340 0.000001000.00000 57 D11 0.00024 0.00024 0.000001000.00000 58 D12 -0.00271 -0.00271 0.000001000.00000 59 D13 0.00111 0.00111 0.000001000.00000 60 D14 0.00476 0.00476 0.000001000.00000 61 D15 0.00180 0.00180 0.000001000.00000 62 D16 0.04825 0.04825 0.000001000.00000 63 D17 0.10929 0.10929 0.000001000.00000 64 D18 -0.00672 -0.00672 0.000001000.00000 65 D19 0.04857 0.04857 0.000001000.00000 66 D20 0.10961 0.10961 0.000001000.00000 67 D21 -0.00640 -0.00640 0.000001000.00000 68 D22 0.01704 0.01704 0.000001000.00000 69 D23 -0.31572 -0.31572 0.000001000.00000 70 D24 0.12679 0.12679 0.000001000.00000 71 D25 0.03683 0.03683 0.000001000.00000 72 D26 -0.29593 -0.29593 0.000001000.00000 73 D27 0.14657 0.14657 0.000001000.00000 74 D28 0.04311 0.04311 0.000001000.00000 75 D29 -0.28966 -0.28966 0.000001000.00000 76 D30 0.15285 0.15285 0.000001000.00000 77 D31 0.01989 0.01989 0.000001000.00000 78 D32 0.01776 0.01776 0.000001000.00000 79 D33 0.19547 0.19547 0.000001000.00000 80 D34 0.19333 0.19333 0.000001000.00000 81 D35 0.22744 0.22744 0.000001000.00000 82 D36 0.22530 0.22530 0.000001000.00000 83 D37 -0.07941 -0.07941 0.000001000.00000 84 D38 -0.00695 -0.00695 0.000001000.00000 85 D39 -0.11348 -0.11348 0.000001000.00000 86 D40 -0.07725 -0.07725 0.000001000.00000 87 D41 -0.00479 -0.00479 0.000001000.00000 88 D42 -0.11132 -0.11132 0.000001000.00000 RFO step: Lambda0=9.451412213D-02 Lambda=-1.11451097D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.04381563 RMS(Int)= 0.00551004 Iteration 2 RMS(Cart)= 0.00715143 RMS(Int)= 0.00073854 Iteration 3 RMS(Cart)= 0.00001238 RMS(Int)= 0.00073850 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68129 -0.08655 0.00000 0.00015 0.00034 2.68163 R2 4.56067 0.11742 0.00000 -0.06515 -0.06533 4.49534 R3 2.03990 -0.00586 0.00000 -0.00067 -0.00067 2.03924 R4 2.04035 -0.00474 0.00000 -0.00051 -0.00051 2.03984 R5 2.67591 -0.04918 0.00000 -0.03629 -0.03647 2.63943 R6 2.03509 -0.02409 0.00000 -0.00765 -0.00765 2.02744 R7 4.47010 0.07192 0.00000 0.25014 0.25033 4.72043 R8 2.03990 -0.00625 0.00000 -0.00321 -0.00321 2.03670 R9 2.04035 -0.00237 0.00000 -0.00176 -0.00176 2.03859 R10 2.67426 -0.00770 0.00000 -0.01671 -0.01660 2.65766 R11 2.04110 0.01733 0.00000 0.00447 0.00447 2.04556 R12 2.03916 0.02404 0.00000 0.00655 0.00655 2.04571 R13 2.64360 -0.08835 0.00000 -0.01102 -0.01117 2.63243 R14 2.03509 -0.02547 0.00000 -0.00809 -0.00809 2.02700 R15 2.04035 -0.00416 0.00000 -0.00033 -0.00033 2.04003 R16 2.03990 -0.00230 0.00000 0.00047 0.00047 2.04037 A1 1.44514 0.04825 0.00000 0.07194 0.07198 1.51712 A2 2.10485 -0.00300 0.00000 -0.01161 -0.01328 2.09157 A3 2.08958 -0.00766 0.00000 -0.00899 -0.00857 2.08101 A4 1.72025 0.00776 0.00000 0.01111 0.01166 1.73191 A5 1.92089 -0.05543 0.00000 -0.03242 -0.03253 1.88836 A6 2.01139 0.00980 0.00000 -0.00116 -0.00154 2.00985 A7 2.16820 0.04188 0.00000 0.01022 0.01018 2.17839 A8 2.05822 -0.02044 0.00000 -0.00884 -0.00892 2.04930 A9 2.05669 -0.02171 0.00000 -0.00163 -0.00172 2.05498 A10 1.41960 0.04453 0.00000 -0.00314 -0.00310 1.41650 A11 2.14550 -0.01367 0.00000 0.01243 0.01243 2.15793 A12 2.02567 -0.00543 0.00000 -0.00273 -0.00331 2.02236 A13 1.91933 0.01041 0.00000 0.00155 0.00138 1.92071 A14 1.91940 -0.05177 0.00000 -0.04008 -0.04005 1.87935 A15 1.94856 0.01441 0.00000 0.01399 0.01370 1.96226 A16 1.44963 0.04583 0.00000 -0.00973 -0.01048 1.43915 A17 2.68058 -0.02148 0.00000 0.01102 0.00727 2.68784 A18 1.63858 -0.05953 0.00000 -0.08731 -0.08486 1.55373 A19 2.15277 -0.02446 0.00000 -0.00355 -0.00518 2.14759 A20 2.17323 -0.03659 0.00000 0.01777 0.01578 2.18901 A21 1.24401 0.05291 0.00000 0.01774 0.02008 1.26408 A22 2.19692 0.05863 0.00000 0.02708 0.02700 2.22392 A23 2.04300 -0.02728 0.00000 -0.00841 -0.00842 2.03458 A24 2.04327 -0.03140 0.00000 -0.01871 -0.01872 2.02454 A25 1.38803 0.01840 0.00000 0.03684 0.03614 1.42416 A26 1.95128 -0.04196 0.00000 -0.00962 -0.00912 1.94216 A27 1.72798 0.01959 0.00000 0.01417 0.01436 1.74234 A28 2.09492 -0.00413 0.00000 -0.01097 -0.01114 2.08378 A29 2.11607 -0.00097 0.00000 -0.00211 -0.00261 2.11346 A30 2.00355 0.00611 0.00000 -0.00343 -0.00370 1.99985 D1 1.84004 -0.06737 0.00000 -0.03764 -0.03756 1.80249 D2 -1.28816 -0.04205 0.00000 -0.01525 -0.01521 -1.30337 D3 -2.77253 -0.03007 0.00000 0.01792 0.01762 -2.75491 D4 0.38246 -0.00475 0.00000 0.04031 0.03996 0.42242 D5 -0.06280 -0.03000 0.00000 -0.04000 -0.03999 -0.10279 D6 3.09219 -0.00469 0.00000 -0.01761 -0.01765 3.07454 D7 -0.00805 -0.00065 0.00000 -0.00884 -0.00878 -0.01683 D8 -2.07290 -0.00250 0.00000 -0.01004 -0.00955 -2.08245 D9 2.09181 -0.00262 0.00000 -0.00993 -0.00937 2.08244 D10 -2.10226 -0.00202 0.00000 -0.00369 -0.00444 -2.10670 D11 2.11607 -0.00387 0.00000 -0.00489 -0.00521 2.11087 D12 -0.00240 -0.00400 0.00000 -0.00478 -0.00504 -0.00743 D13 2.07015 0.00472 0.00000 0.00468 0.00413 2.07428 D14 0.00530 0.00287 0.00000 0.00348 0.00336 0.00866 D15 -2.11317 0.00274 0.00000 0.00359 0.00353 -2.10964 D16 -1.83358 0.06481 0.00000 0.07649 0.07631 -1.75727 D17 2.56055 0.02499 0.00000 0.07596 0.07597 2.63653 D18 0.05254 0.02788 0.00000 0.03042 0.03037 0.08291 D19 1.29463 0.03952 0.00000 0.05407 0.05385 1.34848 D20 -0.59442 -0.00030 0.00000 0.05354 0.05351 -0.54091 D21 -3.10244 0.00259 0.00000 0.00800 0.00791 -3.09453 D22 0.03017 0.01502 0.00000 0.01538 0.01477 0.04494 D23 -3.13915 0.00801 0.00000 -0.13905 -0.13961 3.00442 D24 2.20005 -0.01587 0.00000 0.04211 0.04302 2.24307 D25 2.15918 0.01579 0.00000 0.02764 0.02704 2.18622 D26 -1.01014 0.00879 0.00000 -0.12679 -0.12734 -1.13748 D27 -1.95413 -0.01509 0.00000 0.05438 0.05529 -1.89883 D28 -1.97130 0.00606 0.00000 0.01930 0.01867 -1.95263 D29 1.14256 -0.00094 0.00000 -0.13513 -0.13571 1.00685 D30 0.19857 -0.02483 0.00000 0.04603 0.04692 0.24549 D31 1.88731 -0.05410 0.00000 -0.03799 -0.03732 1.84998 D32 -1.25163 -0.03312 0.00000 -0.02163 -0.02091 -1.27254 D33 -1.23952 -0.04997 0.00000 0.04387 0.04276 -1.19676 D34 1.90473 -0.02899 0.00000 0.06022 0.05917 1.96390 D35 0.31743 -0.01749 0.00000 0.07738 0.07731 0.39474 D36 -2.82151 0.00348 0.00000 0.09374 0.09373 -2.72778 D37 -1.86381 0.06201 0.00000 0.01511 0.01487 -1.84894 D38 0.04263 0.02360 0.00000 0.02411 0.02383 0.06646 D39 2.77445 0.02786 0.00000 -0.02378 -0.02367 2.75078 D40 1.27513 0.04104 0.00000 -0.00124 -0.00145 1.27367 D41 -3.10162 0.00263 0.00000 0.00776 0.00751 -3.09411 D42 -0.36980 0.00689 0.00000 -0.04012 -0.03999 -0.40979 Item Value Threshold Converged? Maximum Force 0.117422 0.000450 NO RMS Force 0.034168 0.000300 NO Maximum Displacement 0.171633 0.001800 NO RMS Displacement 0.048013 0.001200 NO Predicted change in Energy=-3.441408D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768701 -0.179828 -1.803073 2 6 0 -1.432800 0.828285 -2.549001 3 6 0 -1.393257 0.947464 -3.940074 4 6 0 0.283720 2.704398 -3.356415 5 6 0 0.020114 2.259117 -2.048700 6 6 0 0.841311 1.477968 -1.238791 7 1 0 -1.114362 -0.429911 -0.811876 8 1 0 -1.979054 1.570398 -1.999516 9 1 0 -0.927114 2.536931 -1.629010 10 1 0 1.824988 1.204030 -1.589126 11 1 0 0.732259 1.482713 -0.164603 12 1 0 -0.262795 -0.976415 -2.327185 13 1 0 -2.189832 1.376930 -4.525413 14 1 0 -0.874398 0.160953 -4.465374 15 1 0 1.046742 3.436382 -3.588211 16 1 0 0.978469 2.244639 -4.047676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419058 0.000000 3 C 2.495521 1.396728 0.000000 4 C 3.440817 2.667989 2.497945 0.000000 5 C 2.575075 2.099653 2.700990 1.406373 0.000000 6 C 2.378831 2.703761 3.545653 2.509855 1.393022 7 H 1.079118 2.168424 3.429368 4.272377 3.169801 8 H 2.137015 1.072874 2.120606 2.871808 2.115047 9 H 2.726934 2.005387 2.843363 2.116151 1.072642 10 H 2.947551 3.416976 3.993730 2.783868 2.140557 11 H 2.775159 3.286505 4.365603 3.446936 2.158651 12 H 1.079438 2.162188 2.753301 3.860878 3.259794 13 H 3.442999 2.186392 1.077773 3.040919 3.434563 14 H 2.686102 2.104668 1.078775 3.006682 3.323064 15 H 4.422615 3.745699 3.503158 1.082466 2.193175 16 H 3.737496 3.172744 2.705425 1.082541 2.216880 6 7 8 9 10 6 C 0.000000 7 H 2.765305 0.000000 8 H 2.922619 2.481816 0.000000 9 H 2.097856 3.083005 1.475818 0.000000 10 H 1.079535 3.451617 3.843615 3.058149 0.000000 11 H 1.079720 2.736257 3.275028 2.451404 1.816861 12 H 2.903041 1.822085 3.088554 3.643127 3.107718 13 H 4.472127 4.267513 2.542049 3.365889 4.976992 14 H 3.884459 3.708739 3.047500 3.700407 4.080134 15 H 3.065512 5.227488 3.893750 2.922942 3.096030 16 H 2.914863 4.690795 3.660123 3.092996 2.800701 11 12 13 14 15 11 H 0.000000 12 H 3.422602 0.000000 13 H 5.250378 3.752854 0.000000 14 H 4.777554 2.497902 1.792365 0.000000 15 H 3.954342 4.772615 3.949063 3.897259 0.000000 16 H 3.964770 3.856944 3.319530 2.819456 1.279070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905249 1.414703 -0.256597 2 6 0 1.067228 0.182762 0.428830 3 6 0 1.486139 -1.010503 -0.164030 4 6 0 -0.968479 -1.465651 -0.077922 5 6 0 -1.003729 -0.162547 0.449869 6 6 0 -1.435779 0.997844 -0.188359 7 1 0 0.931934 2.342723 0.293459 8 1 0 0.819097 0.161721 1.472404 9 1 0 -0.642592 -0.041032 1.452553 10 1 0 -1.851176 0.932351 -1.182618 11 1 0 -1.759738 1.858111 0.378020 12 1 0 1.204949 1.485730 -1.291160 13 1 0 2.023696 -1.782197 0.362387 14 1 0 1.771052 -0.945562 -1.202472 15 1 0 -1.860717 -2.035927 -0.302483 16 1 0 -0.940273 -1.715573 -1.130841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983987 3.6999800 2.3193700 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 227.0792945004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001228 -0.002632 0.002549 Ang= -0.44 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=4724215. 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) = -231.350065093 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0010 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 -0.035180092 0.023757917 -0.035925594 2 6 -0.064781111 -0.093353588 -0.034422499 3 6 -0.005335399 -0.018716012 0.031793330 4 6 0.022741829 -0.016300145 -0.035788412 5 6 0.103801494 0.036955723 0.050211826 6 6 -0.006449965 0.022620917 -0.020175534 7 1 0.010911580 0.011829369 0.000647308 8 1 -0.020704335 -0.024595034 -0.007972738 9 1 0.027631821 0.033543702 0.012990152 10 1 -0.006221944 -0.003254723 -0.002827884 11 1 -0.009574053 -0.004329013 -0.003775353 12 1 0.004712016 0.007972766 0.001817132 13 1 0.008352240 0.014368171 0.009676434 14 1 0.008484602 0.008275908 -0.001506271 15 1 -0.041965046 0.072797645 0.018556232 16 1 0.003576364 -0.071573603 0.016701872 ------------------------------------------------------------------- Cartesian Forces: Max 0.103801494 RMS 0.033317129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064382787 RMS 0.023869539 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 --- -0.11434 0.00776 0.01510 0.01949 0.02071 Eigenvalues --- 0.02625 0.03450 0.03535 0.04141 0.05055 Eigenvalues --- 0.05241 0.05650 0.05845 0.06591 0.07424 Eigenvalues --- 0.07554 0.07760 0.08226 0.08557 0.08958 Eigenvalues --- 0.10087 0.12093 0.15128 0.15974 0.15987 Eigenvalues --- 0.16240 0.17511 0.26813 0.35978 0.36029 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36059 Eigenvalues --- 0.36097 0.36369 0.36748 0.38722 0.41278 Eigenvalues --- 0.42800 0.475191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 D26 D29 1 0.39852 -0.38066 -0.30861 -0.29046 -0.28662 D36 D35 D34 D33 D30 1 0.25061 0.25025 0.18429 0.18393 0.16880 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05741 0.05741 -0.04270 -0.11434 2 R2 -0.38066 -0.38066 -0.00079 0.00776 3 R3 0.00273 0.00273 0.00478 0.01510 4 R4 0.00227 0.00227 -0.00023 0.01949 5 R5 -0.05573 -0.05573 0.00202 0.02071 6 R6 -0.00073 -0.00073 0.02452 0.02625 7 R7 0.39852 0.39852 -0.00649 0.03450 8 R8 -0.00310 -0.00310 -0.00820 0.03535 9 R9 -0.00249 -0.00249 0.01045 0.04141 10 R10 -0.03624 -0.03624 -0.00582 0.05055 11 R11 -0.00208 -0.00208 -0.00298 0.05241 12 R12 -0.00199 -0.00199 -0.00828 0.05650 13 R13 0.02814 0.02814 -0.00120 0.05845 14 R14 -0.00077 -0.00077 -0.00476 0.06591 15 R15 0.00229 0.00229 0.00125 0.07424 16 R16 0.00284 0.00284 0.00511 0.07554 17 A1 0.09065 0.09065 0.00611 0.07760 18 A2 -0.02662 -0.02662 0.00732 0.08226 19 A3 -0.01326 -0.01326 0.00242 0.08557 20 A4 0.01359 0.01359 -0.01328 0.08958 21 A5 0.00462 0.00462 -0.01437 0.10087 22 A6 -0.01245 -0.01245 0.00986 0.12093 23 A7 -0.00713 -0.00713 0.02707 0.15128 24 A8 -0.00573 -0.00573 0.00816 0.15974 25 A9 0.01282 0.01282 0.00002 0.15987 26 A10 -0.07939 -0.07939 0.03006 0.16240 27 A11 0.04238 0.04238 0.02480 0.17511 28 A12 -0.00021 -0.00021 0.05943 0.26813 29 A13 -0.01037 -0.01037 0.00796 0.35978 30 A14 -0.01614 -0.01614 -0.00253 0.36029 31 A15 0.01672 0.01672 -0.00037 0.36030 32 A16 -0.09067 -0.09067 -0.00158 0.36030 33 A17 0.02045 0.02045 -0.00438 0.36056 34 A18 -0.11732 -0.11732 -0.00055 0.36058 35 A19 0.03966 0.03966 0.00041 0.36059 36 A20 0.09646 0.09646 0.00890 0.36097 37 A21 -0.01907 -0.01907 -0.00026 0.36369 38 A22 0.01097 0.01097 -0.01455 0.36748 39 A23 0.00431 0.00431 -0.02004 0.38722 40 A24 -0.01529 -0.01529 -0.00484 0.41278 41 A25 0.04279 0.04279 -0.01928 0.42800 42 A26 0.04046 0.04046 -0.05883 0.47519 43 A27 0.00971 0.00971 0.000001000.00000 44 A28 -0.01940 -0.01940 0.000001000.00000 45 A29 -0.00327 -0.00327 0.000001000.00000 46 A30 -0.01772 -0.01772 0.000001000.00000 47 D1 0.04312 0.04312 0.000001000.00000 48 D2 0.04448 0.04448 0.000001000.00000 49 D3 0.10972 0.10972 0.000001000.00000 50 D4 0.11108 0.11108 0.000001000.00000 51 D5 -0.01241 -0.01241 0.000001000.00000 52 D6 -0.01105 -0.01105 0.000001000.00000 53 D7 -0.01706 -0.01706 0.000001000.00000 54 D8 -0.01346 -0.01346 0.000001000.00000 55 D9 -0.01617 -0.01617 0.000001000.00000 56 D10 -0.00468 -0.00468 0.000001000.00000 57 D11 -0.00108 -0.00108 0.000001000.00000 58 D12 -0.00380 -0.00380 0.000001000.00000 59 D13 0.00101 0.00101 0.000001000.00000 60 D14 0.00461 0.00461 0.000001000.00000 61 D15 0.00190 0.00190 0.000001000.00000 62 D16 0.05089 0.05089 0.000001000.00000 63 D17 0.11255 0.11255 0.000001000.00000 64 D18 -0.00358 -0.00358 0.000001000.00000 65 D19 0.04918 0.04918 0.000001000.00000 66 D20 0.11083 0.11083 0.000001000.00000 67 D21 -0.00529 -0.00529 0.000001000.00000 68 D22 0.01760 0.01760 0.000001000.00000 69 D23 -0.30861 -0.30861 0.000001000.00000 70 D24 0.14681 0.14681 0.000001000.00000 71 D25 0.03575 0.03575 0.000001000.00000 72 D26 -0.29046 -0.29046 0.000001000.00000 73 D27 0.16496 0.16496 0.000001000.00000 74 D28 0.03959 0.03959 0.000001000.00000 75 D29 -0.28662 -0.28662 0.000001000.00000 76 D30 0.16880 0.16880 0.000001000.00000 77 D31 0.01694 0.01694 0.000001000.00000 78 D32 0.01730 0.01730 0.000001000.00000 79 D33 0.18393 0.18393 0.000001000.00000 80 D34 0.18429 0.18429 0.000001000.00000 81 D35 0.25025 0.25025 0.000001000.00000 82 D36 0.25061 0.25061 0.000001000.00000 83 D37 -0.07407 -0.07407 0.000001000.00000 84 D38 -0.00514 -0.00514 0.000001000.00000 85 D39 -0.11096 -0.11096 0.000001000.00000 86 D40 -0.07424 -0.07424 0.000001000.00000 87 D41 -0.00531 -0.00531 0.000001000.00000 88 D42 -0.11113 -0.11113 0.000001000.00000 RFO step: Lambda0=1.418389601D-02 Lambda=-4.80861827D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.04430487 RMS(Int)= 0.00274445 Iteration 2 RMS(Cart)= 0.00331329 RMS(Int)= 0.00045473 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00045472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68163 -0.05338 0.00000 -0.00019 -0.00011 2.68152 R2 4.49534 0.06438 0.00000 -0.08840 -0.08829 4.40705 R3 2.03924 -0.00564 0.00000 -0.00328 -0.00328 2.03596 R4 2.03984 -0.00456 0.00000 -0.00263 -0.00263 2.03722 R5 2.63943 -0.05244 0.00000 -0.05254 -0.05230 2.58713 R6 2.02744 -0.01055 0.00000 0.00017 0.00017 2.02761 R7 4.72043 0.05643 0.00000 0.22326 0.22315 4.94359 R8 2.03670 -0.00570 0.00000 -0.00489 -0.00489 2.03181 R9 2.03859 -0.00122 0.00000 -0.00096 -0.00096 2.03763 R10 2.65766 -0.00949 0.00000 -0.01767 -0.01787 2.63979 R11 2.04556 0.01567 0.00000 0.01014 0.01014 2.05571 R12 2.04571 0.02203 0.00000 0.01468 0.01468 2.06039 R13 2.63243 -0.05419 0.00000 -0.00806 -0.00814 2.62429 R14 2.02700 -0.01063 0.00000 0.00090 0.00090 2.02790 R15 2.04003 -0.00393 0.00000 -0.00211 -0.00211 2.03791 R16 2.04037 -0.00281 0.00000 -0.00156 -0.00156 2.03882 A1 1.51712 0.03622 0.00000 0.07402 0.07428 1.59140 A2 2.09157 -0.00272 0.00000 -0.00653 -0.00719 2.08438 A3 2.08101 -0.00507 0.00000 -0.01134 -0.01077 2.07024 A4 1.73191 0.00272 0.00000 -0.00369 -0.00409 1.72782 A5 1.88836 -0.03978 0.00000 -0.04112 -0.04088 1.84748 A6 2.00985 0.00776 0.00000 0.00363 0.00316 2.01301 A7 2.17839 0.01717 0.00000 -0.01217 -0.01229 2.16609 A8 2.04930 -0.00791 0.00000 0.00443 0.00408 2.05338 A9 2.05498 -0.00984 0.00000 0.00649 0.00620 2.06117 A10 1.41650 0.02817 0.00000 0.00157 0.00239 1.41889 A11 2.15793 -0.01008 0.00000 0.00159 0.00109 2.15902 A12 2.02236 0.00004 0.00000 0.01457 0.01415 2.03651 A13 1.92071 0.00269 0.00000 -0.01901 -0.01921 1.90150 A14 1.87935 -0.03540 0.00000 -0.04200 -0.04245 1.83690 A15 1.96226 0.01089 0.00000 0.01666 0.01568 1.97794 A16 1.43915 0.02480 0.00000 -0.00863 -0.00929 1.42986 A17 2.68784 -0.00636 0.00000 0.00735 0.00710 2.69495 A18 1.55373 -0.04603 0.00000 -0.08357 -0.08458 1.46915 A19 2.14759 -0.01886 0.00000 -0.00304 -0.00257 2.14502 A20 2.18901 -0.03662 0.00000 -0.04719 -0.04886 2.14015 A21 1.26408 0.04810 0.00000 0.07951 0.08050 1.34458 A22 2.22392 0.03460 0.00000 0.01426 0.01414 2.23806 A23 2.03458 -0.01655 0.00000 -0.00463 -0.00467 2.02991 A24 2.02454 -0.01829 0.00000 -0.00996 -0.01001 2.01453 A25 1.42416 0.01299 0.00000 0.04082 0.04080 1.46497 A26 1.94216 -0.02923 0.00000 -0.01982 -0.01966 1.92250 A27 1.74234 0.01206 0.00000 0.00407 0.00414 1.74647 A28 2.08378 -0.00201 0.00000 -0.00748 -0.00727 2.07651 A29 2.11346 -0.00223 0.00000 -0.00725 -0.00775 2.10571 A30 1.99985 0.00552 0.00000 0.00301 0.00287 2.00272 D1 1.80249 -0.04696 0.00000 -0.05054 -0.04993 1.75255 D2 -1.30337 -0.02681 0.00000 -0.00810 -0.00762 -1.31099 D3 -2.75491 -0.02320 0.00000 -0.01267 -0.01254 -2.76745 D4 0.42242 -0.00305 0.00000 0.02976 0.02977 0.45219 D5 -0.10279 -0.02114 0.00000 -0.04399 -0.04381 -0.14660 D6 3.07454 -0.00099 0.00000 -0.00156 -0.00150 3.07305 D7 -0.01683 0.00088 0.00000 0.00091 0.00130 -0.01553 D8 -2.08245 -0.00043 0.00000 -0.00504 -0.00446 -2.08691 D9 2.08244 -0.00074 0.00000 -0.00209 -0.00150 2.08094 D10 -2.10670 -0.00211 0.00000 -0.00394 -0.00413 -2.11083 D11 2.11087 -0.00342 0.00000 -0.00988 -0.00990 2.10097 D12 -0.00743 -0.00373 0.00000 -0.00694 -0.00693 -0.01437 D13 2.07428 0.00309 0.00000 0.00945 0.00902 2.08330 D14 0.00866 0.00177 0.00000 0.00351 0.00325 0.01191 D15 -2.10964 0.00146 0.00000 0.00645 0.00622 -2.10342 D16 -1.75727 0.04457 0.00000 0.07444 0.07477 -1.68251 D17 2.63653 0.02360 0.00000 0.09619 0.09626 2.73279 D18 0.08291 0.01817 0.00000 0.02807 0.02803 0.11093 D19 1.34848 0.02439 0.00000 0.03185 0.03224 1.38071 D20 -0.54091 0.00343 0.00000 0.05359 0.05373 -0.48718 D21 -3.09453 -0.00200 0.00000 -0.01453 -0.01450 -3.10903 D22 0.04494 0.01547 0.00000 0.02844 0.02789 0.07283 D23 3.00442 0.01133 0.00000 -0.01893 -0.01900 2.98542 D24 2.24307 -0.01652 0.00000 -0.00377 -0.00290 2.24017 D25 2.18622 0.01427 0.00000 0.02972 0.02898 2.21520 D26 -1.13748 0.01013 0.00000 -0.01765 -0.01792 -1.15539 D27 -1.89883 -0.01773 0.00000 -0.00248 -0.00181 -1.90065 D28 -1.95263 0.00664 0.00000 0.01162 0.01113 -1.94151 D29 1.00685 0.00250 0.00000 -0.03576 -0.03577 0.97109 D30 0.24549 -0.02536 0.00000 -0.02059 -0.01966 0.22583 D31 1.84998 -0.04266 0.00000 -0.06498 -0.06435 1.78563 D32 -1.27254 -0.02713 0.00000 -0.04233 -0.04165 -1.31418 D33 -1.19676 -0.04045 0.00000 -0.04213 -0.04215 -1.23891 D34 1.96390 -0.02491 0.00000 -0.01948 -0.01944 1.94446 D35 0.39474 -0.01135 0.00000 0.03526 0.03422 0.42896 D36 -2.72778 0.00419 0.00000 0.05791 0.05692 -2.67086 D37 -1.84894 0.04246 0.00000 0.02736 0.02713 -1.82181 D38 0.06646 0.01588 0.00000 0.02653 0.02644 0.09290 D39 2.75078 0.02050 0.00000 -0.00208 -0.00203 2.74875 D40 1.27367 0.02702 0.00000 0.00487 0.00464 1.27831 D41 -3.09411 0.00043 0.00000 0.00404 0.00396 -3.09016 D42 -0.40979 0.00505 0.00000 -0.02457 -0.02452 -0.43431 Item Value Threshold Converged? Maximum Force 0.064383 0.000450 NO RMS Force 0.023870 0.000300 NO Maximum Displacement 0.166453 0.001800 NO RMS Displacement 0.046097 0.001200 NO Predicted change in Energy=-4.215511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758254 -0.147282 -1.809577 2 6 0 -1.488661 0.801568 -2.570988 3 6 0 -1.431147 0.899096 -3.935351 4 6 0 0.314421 2.751850 -3.332091 5 6 0 0.057490 2.295219 -2.037160 6 6 0 0.837945 1.458373 -1.250330 7 1 0 -1.094801 -0.402626 -0.818470 8 1 0 -2.067137 1.530036 -2.036242 9 1 0 -0.876006 2.597611 -1.602733 10 1 0 1.809002 1.158170 -1.610761 11 1 0 0.735517 1.459996 -0.176310 12 1 0 -0.223492 -0.925370 -2.329959 13 1 0 -2.209439 1.334879 -4.535667 14 1 0 -0.869224 0.137520 -4.451977 15 1 0 1.089618 3.480605 -3.558735 16 1 0 0.959458 2.214409 -4.027693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418999 0.000000 3 C 2.463048 1.369052 0.000000 4 C 3.445816 2.762966 2.616033 0.000000 5 C 2.585159 2.215073 2.787172 1.396915 0.000000 6 C 2.332111 2.754746 3.559621 2.506170 1.388713 7 H 1.077385 2.162529 3.394489 4.272577 3.176688 8 H 2.139614 1.072965 2.099806 2.973864 2.258216 9 H 2.755193 2.130407 2.938408 2.105133 1.073117 10 H 2.886960 3.453083 3.996173 2.781469 2.131313 11 H 2.735372 3.333913 4.374863 3.435864 2.149438 12 H 1.078048 2.154312 2.713740 3.849099 3.246055 13 H 3.425538 2.159608 1.075187 3.134688 3.507671 14 H 2.660019 2.088727 1.078266 3.080565 3.368353 15 H 4.431224 3.847129 3.627710 1.087833 2.187605 16 H 3.667174 3.179842 2.730122 1.090311 2.186847 6 7 8 9 10 6 C 0.000000 7 H 2.717596 0.000000 8 H 3.010364 2.482658 0.000000 9 H 2.087984 3.108756 1.657238 0.000000 10 H 1.078418 3.390558 3.917112 3.046526 0.000000 11 H 1.078895 2.689200 3.364390 2.434308 1.816898 12 H 2.823912 1.821274 3.084528 3.655957 2.998235 13 H 4.482771 4.251929 2.511069 3.460439 4.973346 14 H 3.861297 3.680355 3.034777 3.764344 4.035731 15 H 3.079203 5.230700 4.010960 2.910206 3.115416 16 H 2.880990 4.622550 3.687075 3.065323 2.771088 11 12 13 14 15 11 H 0.000000 12 H 3.353784 0.000000 13 H 5.262358 3.730665 0.000000 14 H 4.754520 2.459606 1.799125 0.000000 15 H 3.955888 4.758861 4.054911 3.976324 0.000000 16 H 3.930960 3.760304 3.327689 2.799564 1.356508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913521 1.372359 -0.245672 2 6 0 1.136984 0.148178 0.436240 3 6 0 1.515026 -1.015170 -0.178585 4 6 0 -1.063230 -1.444589 -0.069854 5 6 0 -1.058151 -0.148025 0.450019 6 6 0 -1.393686 1.036687 -0.192162 7 1 0 0.961637 2.299355 0.301248 8 1 0 0.929228 0.119224 1.488501 9 1 0 -0.719839 -0.043151 1.462999 10 1 0 -1.786260 0.993919 -1.195677 11 1 0 -1.697150 1.902861 0.374993 12 1 0 1.177451 1.437937 -1.288854 13 1 0 2.024121 -1.817621 0.324326 14 1 0 1.748196 -0.953798 -1.229548 15 1 0 -1.978610 -1.984444 -0.302271 16 1 0 -0.961556 -1.650923 -1.135625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4525334 3.5498948 2.2784543 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 226.0113725801 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.002713 -0.001339 0.012267 Ang= -1.45 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=4724174. 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) = -231.393052546 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0011 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 -0.006617663 0.022314091 -0.014713493 2 6 -0.047365496 -0.057140760 -0.033390424 3 6 -0.012918659 -0.027339285 0.024533701 4 6 0.038371263 -0.016468068 -0.034153914 5 6 0.067532468 0.036207497 0.027952228 6 6 -0.013035279 -0.010653893 -0.017612150 7 1 0.007015434 0.008320511 -0.000098430 8 1 -0.013458903 -0.015365441 -0.003579291 9 1 0.018778085 0.028224580 0.014255968 10 1 -0.005266923 -0.002847418 -0.002049623 11 1 -0.008585303 -0.002425875 -0.003748633 12 1 0.003121886 0.005886730 0.001886151 13 1 0.008806512 0.015908594 0.006900892 14 1 0.006684688 0.007669961 -0.002089949 15 1 -0.043606310 0.064641177 0.015534541 16 1 0.000544201 -0.056932401 0.020372426 ------------------------------------------------------------------- Cartesian Forces: Max 0.067532468 RMS 0.025658504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044766671 RMS 0.016535915 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.11878 0.00121 0.00735 0.01508 0.01949 Eigenvalues --- 0.02191 0.03395 0.03592 0.04280 0.05169 Eigenvalues --- 0.05376 0.05687 0.06100 0.06666 0.07409 Eigenvalues --- 0.07476 0.08027 0.08130 0.08409 0.08902 Eigenvalues --- 0.10225 0.12059 0.15043 0.15874 0.15984 Eigenvalues --- 0.16048 0.17982 0.26602 0.36004 0.36029 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36061 Eigenvalues --- 0.36134 0.36367 0.36718 0.39022 0.41272 Eigenvalues --- 0.42864 0.482891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 D26 D29 1 0.40197 -0.37624 -0.29941 -0.28307 -0.28150 D36 D35 D34 D30 D27 1 0.26083 0.25817 0.17688 0.17602 0.17445 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05683 0.05683 -0.02229 -0.11878 2 R2 -0.37624 -0.37624 -0.03426 0.00121 3 R3 0.00241 0.00241 -0.00131 0.00735 4 R4 0.00201 0.00201 0.00115 0.01508 5 R5 -0.05801 -0.05801 -0.00133 0.01949 6 R6 -0.00059 -0.00059 -0.00629 0.02191 7 R7 0.40197 0.40197 -0.00095 0.03395 8 R8 -0.00336 -0.00336 -0.00217 0.03592 9 R9 -0.00248 -0.00248 -0.00600 0.04280 10 R10 -0.03690 -0.03690 -0.00371 0.05169 11 R11 -0.00128 -0.00128 -0.00131 0.05376 12 R12 -0.00087 -0.00087 -0.00445 0.05687 13 R13 0.02655 0.02655 0.00423 0.06100 14 R14 -0.00057 -0.00057 0.00162 0.06666 15 R15 0.00207 0.00207 0.00003 0.07409 16 R16 0.00263 0.00263 0.00261 0.07476 17 A1 0.09335 0.09335 0.00833 0.08027 18 A2 -0.02967 -0.02967 -0.00387 0.08130 19 A3 -0.01398 -0.01398 0.00026 0.08409 20 A4 0.01411 0.01411 -0.00875 0.08902 21 A5 0.00252 0.00252 -0.01356 0.10225 22 A6 -0.01265 -0.01265 0.00711 0.12059 23 A7 -0.00659 -0.00659 0.01672 0.15043 24 A8 -0.00612 -0.00612 0.01373 0.15874 25 A9 0.01243 0.01243 0.00231 0.15984 26 A10 -0.07636 -0.07636 0.01633 0.16048 27 A11 0.03828 0.03828 0.01904 0.17982 28 A12 -0.00109 -0.00109 0.03515 0.26602 29 A13 -0.01303 -0.01303 0.00201 0.36004 30 A14 -0.01783 -0.01783 -0.00221 0.36029 31 A15 0.01583 0.01583 -0.00046 0.36030 32 A16 -0.09010 -0.09010 -0.00132 0.36030 33 A17 0.00840 0.00840 -0.00176 0.36056 34 A18 -0.12997 -0.12997 -0.00053 0.36058 35 A19 0.04476 0.04476 -0.00189 0.36061 36 A20 0.08670 0.08670 0.00850 0.36134 37 A21 -0.00680 -0.00680 -0.00019 0.36367 38 A22 0.01265 0.01265 -0.00729 0.36718 39 A23 0.00393 0.00393 -0.01406 0.39022 40 A24 -0.01665 -0.01665 -0.00002 0.41272 41 A25 0.04374 0.04374 -0.01434 0.42864 42 A26 0.03937 0.03937 -0.03590 0.48289 43 A27 0.01056 0.01056 0.000001000.00000 44 A28 -0.02019 -0.02019 0.000001000.00000 45 A29 -0.00529 -0.00529 0.000001000.00000 46 A30 -0.01794 -0.01794 0.000001000.00000 47 D1 0.04013 0.04013 0.000001000.00000 48 D2 0.04403 0.04403 0.000001000.00000 49 D3 0.10657 0.10657 0.000001000.00000 50 D4 0.11047 0.11047 0.000001000.00000 51 D5 -0.01434 -0.01434 0.000001000.00000 52 D6 -0.01044 -0.01044 0.000001000.00000 53 D7 -0.01585 -0.01585 0.000001000.00000 54 D8 -0.01317 -0.01317 0.000001000.00000 55 D9 -0.01515 -0.01515 0.000001000.00000 56 D10 -0.00543 -0.00543 0.000001000.00000 57 D11 -0.00276 -0.00276 0.000001000.00000 58 D12 -0.00474 -0.00474 0.000001000.00000 59 D13 0.00167 0.00167 0.000001000.00000 60 D14 0.00434 0.00434 0.000001000.00000 61 D15 0.00237 0.00237 0.000001000.00000 62 D16 0.05448 0.05448 0.000001000.00000 63 D17 0.11815 0.11815 0.000001000.00000 64 D18 -0.00216 -0.00216 0.000001000.00000 65 D19 0.04978 0.04978 0.000001000.00000 66 D20 0.11345 0.11345 0.000001000.00000 67 D21 -0.00685 -0.00685 0.000001000.00000 68 D22 0.01742 0.01742 0.000001000.00000 69 D23 -0.29941 -0.29941 0.000001000.00000 70 D24 0.15811 0.15811 0.000001000.00000 71 D25 0.03376 0.03376 0.000001000.00000 72 D26 -0.28307 -0.28307 0.000001000.00000 73 D27 0.17445 0.17445 0.000001000.00000 74 D28 0.03533 0.03533 0.000001000.00000 75 D29 -0.28150 -0.28150 0.000001000.00000 76 D30 0.17602 0.17602 0.000001000.00000 77 D31 0.01304 0.01304 0.000001000.00000 78 D32 0.01570 0.01570 0.000001000.00000 79 D33 0.17422 0.17422 0.000001000.00000 80 D34 0.17688 0.17688 0.000001000.00000 81 D35 0.25817 0.25817 0.000001000.00000 82 D36 0.26083 0.26083 0.000001000.00000 83 D37 -0.07137 -0.07137 0.000001000.00000 84 D38 -0.00391 -0.00391 0.000001000.00000 85 D39 -0.10928 -0.10928 0.000001000.00000 86 D40 -0.07360 -0.07360 0.000001000.00000 87 D41 -0.00614 -0.00614 0.000001000.00000 88 D42 -0.11151 -0.11151 0.000001000.00000 RFO step: Lambda0=4.044738450D-03 Lambda=-4.37324264D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.04854383 RMS(Int)= 0.00141628 Iteration 2 RMS(Cart)= 0.00166823 RMS(Int)= 0.00041302 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00041301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68152 -0.02526 0.00000 0.01627 0.01594 2.69746 R2 4.40705 0.02476 0.00000 -0.17034 -0.17039 4.23666 R3 2.03596 -0.00425 0.00000 -0.00199 -0.00199 2.03397 R4 2.03722 -0.00361 0.00000 -0.00206 -0.00206 2.03516 R5 2.58713 -0.03920 0.00000 -0.02932 -0.02946 2.55768 R6 2.02761 -0.00496 0.00000 -0.00007 -0.00007 2.02754 R7 4.94359 0.04477 0.00000 0.18001 0.18004 5.12363 R8 2.03181 -0.00378 0.00000 -0.00185 -0.00185 2.02996 R9 2.03763 -0.00093 0.00000 -0.00133 -0.00133 2.03629 R10 2.63979 -0.00802 0.00000 -0.01177 -0.01161 2.62818 R11 2.05571 0.00899 0.00000 -0.00066 -0.00066 2.05505 R12 2.06039 0.01539 0.00000 0.00648 0.00648 2.06687 R13 2.62429 -0.02513 0.00000 0.01490 0.01523 2.63951 R14 2.02790 -0.00261 0.00000 0.00592 0.00592 2.03382 R15 2.03791 -0.00326 0.00000 -0.00214 -0.00214 2.03578 R16 2.03882 -0.00292 0.00000 -0.00269 -0.00269 2.03613 A1 1.59140 0.02509 0.00000 0.05569 0.05528 1.64667 A2 2.08438 -0.00191 0.00000 -0.00325 -0.00376 2.08063 A3 2.07024 -0.00301 0.00000 -0.01125 -0.01089 2.05936 A4 1.72782 0.00153 0.00000 0.00192 0.00171 1.72953 A5 1.84748 -0.02728 0.00000 -0.03028 -0.02978 1.81770 A6 2.01301 0.00496 0.00000 0.00046 0.00021 2.01323 A7 2.16609 0.00508 0.00000 -0.01386 -0.01396 2.15213 A8 2.05338 -0.00275 0.00000 0.00233 0.00215 2.05554 A9 2.06117 -0.00329 0.00000 0.00955 0.00944 2.07061 A10 1.41889 0.01837 0.00000 0.00108 0.00180 1.42069 A11 2.15902 -0.00625 0.00000 0.00175 0.00110 2.16012 A12 2.03651 0.00173 0.00000 0.01691 0.01654 2.05306 A13 1.90150 -0.00193 0.00000 -0.02807 -0.02819 1.87331 A14 1.83690 -0.02464 0.00000 -0.03507 -0.03555 1.80135 A15 1.97794 0.00775 0.00000 0.01250 0.01130 1.98924 A16 1.42986 0.01145 0.00000 -0.01251 -0.01196 1.41790 A17 2.69495 -0.00055 0.00000 0.00350 0.00306 2.69801 A18 1.46915 -0.03424 0.00000 -0.06119 -0.06235 1.40681 A19 2.14502 -0.01089 0.00000 0.01120 0.01103 2.15605 A20 2.14015 -0.03132 0.00000 -0.05343 -0.05411 2.08605 A21 1.34458 0.04007 0.00000 0.07771 0.07846 1.42304 A22 2.23806 0.01784 0.00000 -0.00768 -0.00778 2.23028 A23 2.02991 -0.00761 0.00000 0.01100 0.01099 2.04090 A24 2.01453 -0.01060 0.00000 -0.00397 -0.00399 2.01054 A25 1.46497 0.01390 0.00000 0.06917 0.06995 1.53492 A26 1.92250 -0.02217 0.00000 -0.03423 -0.03442 1.88808 A27 1.74647 0.00600 0.00000 -0.00312 -0.00316 1.74332 A28 2.07651 -0.00129 0.00000 -0.00492 -0.00452 2.07199 A29 2.10571 -0.00341 0.00000 -0.01601 -0.01681 2.08890 A30 2.00272 0.00526 0.00000 0.00499 0.00462 2.00733 D1 1.75255 -0.03236 0.00000 -0.04333 -0.04291 1.70965 D2 -1.31099 -0.01737 0.00000 -0.01344 -0.01310 -1.32409 D3 -2.76745 -0.01632 0.00000 -0.00931 -0.00925 -2.77670 D4 0.45219 -0.00134 0.00000 0.02058 0.02056 0.47275 D5 -0.14660 -0.01478 0.00000 -0.03842 -0.03816 -0.18476 D6 3.07305 0.00021 0.00000 -0.00854 -0.00835 3.06469 D7 -0.01553 0.00207 0.00000 0.01448 0.01446 -0.00106 D8 -2.08691 0.00021 0.00000 -0.00245 -0.00192 -2.08883 D9 2.08094 0.00049 0.00000 0.00821 0.00866 2.08960 D10 -2.11083 -0.00105 0.00000 0.00672 0.00630 -2.10453 D11 2.10097 -0.00291 0.00000 -0.01021 -0.01008 2.09088 D12 -0.01437 -0.00263 0.00000 0.00045 0.00050 -0.01387 D13 2.08330 0.00227 0.00000 0.01583 0.01534 2.09864 D14 0.01191 0.00041 0.00000 -0.00110 -0.00104 0.01087 D15 -2.10342 0.00068 0.00000 0.00956 0.00954 -2.09388 D16 -1.68251 0.03036 0.00000 0.05815 0.05861 -1.62390 D17 2.73279 0.02100 0.00000 0.09113 0.09131 2.82410 D18 0.11093 0.01152 0.00000 0.01866 0.01867 0.12960 D19 1.38071 0.01533 0.00000 0.02783 0.02824 1.40896 D20 -0.48718 0.00598 0.00000 0.06081 0.06094 -0.42623 D21 -3.10903 -0.00350 0.00000 -0.01166 -0.01170 -3.12073 D22 0.07283 0.01162 0.00000 0.01173 0.01145 0.08429 D23 2.98542 0.01109 0.00000 0.03023 0.03035 3.01577 D24 2.24017 -0.01502 0.00000 -0.02602 -0.02548 2.21469 D25 2.21520 0.01062 0.00000 0.01283 0.01229 2.22749 D26 -1.15539 0.01009 0.00000 0.03133 0.03119 -1.12421 D27 -1.90065 -0.01602 0.00000 -0.02492 -0.02465 -1.92529 D28 -1.94151 0.00464 0.00000 -0.00747 -0.00763 -1.94914 D29 0.97109 0.00411 0.00000 0.01104 0.01126 0.98235 D30 0.22583 -0.02201 0.00000 -0.04521 -0.04457 0.18126 D31 1.78563 -0.03515 0.00000 -0.09785 -0.09727 1.68836 D32 -1.31418 -0.02358 0.00000 -0.07823 -0.07775 -1.39193 D33 -1.23891 -0.03557 0.00000 -0.10720 -0.10673 -1.34564 D34 1.94446 -0.02400 0.00000 -0.08757 -0.08721 1.85725 D35 0.42896 -0.01010 0.00000 -0.02976 -0.03063 0.39833 D36 -2.67086 0.00147 0.00000 -0.01013 -0.01111 -2.68196 D37 -1.82181 0.02944 0.00000 0.04349 0.04273 -1.77909 D38 0.09290 0.01156 0.00000 0.04188 0.04180 0.13470 D39 2.74875 0.01428 0.00000 0.00640 0.00635 2.75510 D40 1.27831 0.01801 0.00000 0.02431 0.02380 1.30211 D41 -3.09016 0.00014 0.00000 0.02270 0.02287 -3.06729 D42 -0.43431 0.00285 0.00000 -0.01277 -0.01258 -0.44689 Item Value Threshold Converged? Maximum Force 0.044767 0.000450 NO RMS Force 0.016536 0.000300 NO Maximum Displacement 0.177879 0.001800 NO RMS Displacement 0.048531 0.001200 NO Predicted change in Energy=-3.902232D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736072 -0.118127 -1.801789 2 6 0 -1.524907 0.780804 -2.581043 3 6 0 -1.451517 0.855669 -3.930441 4 6 0 0.341794 2.794976 -3.318634 5 6 0 0.074480 2.340065 -2.031837 6 6 0 0.808727 1.420407 -1.279456 7 1 0 -1.061146 -0.376745 -0.808846 8 1 0 -2.132061 1.494725 -2.058691 9 1 0 -0.831157 2.691740 -1.568734 10 1 0 1.759592 1.083892 -1.657820 11 1 0 0.718333 1.416187 -0.205790 12 1 0 -0.181587 -0.882753 -2.319220 13 1 0 -2.209726 1.303471 -4.545677 14 1 0 -0.852951 0.118669 -4.440035 15 1 0 1.106158 3.533746 -3.547958 16 1 0 0.957332 2.187329 -3.988074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427436 0.000000 3 C 2.447713 1.353464 0.000000 4 C 3.456701 2.843501 2.711307 0.000000 5 C 2.598582 2.300209 2.852507 1.390772 0.000000 6 C 2.241946 2.747557 3.529214 2.503140 1.396770 7 H 1.076333 2.166951 3.378696 4.281015 3.188481 8 H 2.148506 1.072927 2.091646 3.065627 2.363080 9 H 2.821119 2.271065 3.055104 2.109175 1.076252 10 H 2.773791 3.425220 3.940572 2.774214 2.134821 11 H 2.648892 3.328313 4.346890 3.425294 2.145354 12 H 1.076959 2.154178 2.689027 3.846875 3.245723 13 H 3.423670 2.145214 1.074208 3.200074 3.551270 14 H 2.651428 2.084657 1.077560 3.138084 3.405018 15 H 4.447370 3.928882 3.722915 1.087485 2.188117 16 H 3.600360 3.181125 2.753034 1.093743 2.151656 6 7 8 9 10 6 C 0.000000 7 H 2.635841 0.000000 8 H 3.043184 2.492262 0.000000 9 H 2.095039 3.169531 1.834463 0.000000 10 H 1.077286 3.287975 3.933757 3.050425 0.000000 11 H 1.077473 2.597081 3.400612 2.426020 1.817424 12 H 2.714107 1.819587 3.086200 3.709740 2.841358 13 H 4.448925 4.255146 2.495538 3.562293 4.913595 14 H 3.800652 3.670737 3.033225 3.855585 3.936719 15 H 3.114606 5.243270 4.106286 2.894735 3.162496 16 H 2.819019 4.555900 3.707637 3.050628 2.700237 11 12 13 14 15 11 H 0.000000 12 H 3.249857 0.000000 13 H 5.236493 3.721563 0.000000 14 H 4.699076 2.439556 1.804371 0.000000 15 H 3.975494 4.761675 4.118818 4.036912 0.000000 16 H 3.867487 3.675271 3.335024 2.785812 1.424321 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954345 1.314751 -0.229804 2 6 0 1.183457 0.079340 0.447574 3 6 0 1.494555 -1.072303 -0.191802 4 6 0 -1.195851 -1.387376 -0.075052 5 6 0 -1.109218 -0.106302 0.459356 6 6 0 -1.278184 1.111069 -0.204288 7 1 0 1.047197 2.237975 0.315657 8 1 0 1.004297 0.048216 1.504978 9 1 0 -0.828548 -0.028221 1.495428 10 1 0 -1.626427 1.100898 -1.223685 11 1 0 -1.537999 1.993277 0.357097 12 1 0 1.201596 1.370742 -1.276500 13 1 0 1.937673 -1.922885 0.292016 14 1 0 1.690560 -1.019163 -1.250053 15 1 0 -2.137788 -1.880952 -0.302563 16 1 0 -1.045192 -1.534962 -1.148268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4689250 3.4780068 2.2628737 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 225.4206039565 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999591 -0.003609 0.001490 0.028334 Ang= -3.28 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=4724088. 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) = -231.432882155 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019895378 0.027149475 0.002474150 2 6 -0.035424090 -0.036369387 -0.036646303 3 6 -0.019651295 -0.032303203 0.022225936 4 6 0.051169817 -0.022281397 -0.019084158 5 6 0.044167405 0.045039870 0.006336668 6 6 -0.027406261 -0.040838228 -0.017762311 7 1 0.002525172 0.004305646 -0.001443128 8 1 -0.009515828 -0.010367544 -0.001336102 9 1 0.017007069 0.024618845 0.013505742 10 1 -0.004369761 -0.001202347 -0.001412916 11 1 -0.006020648 0.000737801 -0.002957820 12 1 0.000753589 0.003372097 0.001497023 13 1 0.008745428 0.015754822 0.005436944 14 1 0.005274714 0.006522683 -0.001829997 15 1 -0.046424808 0.059948839 0.010038333 16 1 -0.000725881 -0.044087973 0.020957937 ------------------------------------------------------------------- Cartesian Forces: Max 0.059948839 RMS 0.023832894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040113916 RMS 0.013120548 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 --- -0.17045 -0.02237 0.00730 0.01618 0.01946 Eigenvalues --- 0.02188 0.03425 0.03678 0.04470 0.05271 Eigenvalues --- 0.05542 0.05963 0.06296 0.06755 0.07331 Eigenvalues --- 0.07553 0.07939 0.08329 0.08499 0.08806 Eigenvalues --- 0.10465 0.12179 0.15369 0.15921 0.15973 Eigenvalues --- 0.16262 0.18627 0.28161 0.36005 0.36028 Eigenvalues --- 0.36030 0.36031 0.36058 0.36058 0.36062 Eigenvalues --- 0.36146 0.36367 0.36884 0.39194 0.41312 Eigenvalues --- 0.42737 0.506811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 D29 D26 1 0.60608 -0.36684 0.23836 0.23247 0.22662 D36 D35 A16 D17 D20 1 -0.17544 -0.17517 0.13884 -0.13485 -0.13125 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05820 -0.11402 -0.00071 -0.17045 2 R2 -0.38239 0.60608 -0.07807 -0.02237 3 R3 0.00227 -0.00051 -0.00496 0.00730 4 R4 0.00187 0.00012 -0.00797 0.01618 5 R5 -0.05885 0.06808 0.00030 0.01946 6 R6 -0.00054 -0.02337 -0.00839 0.02188 7 R7 0.40665 -0.36684 -0.00102 0.03425 8 R8 -0.00340 0.00197 -0.00375 0.03678 9 R9 -0.00252 0.00079 -0.01222 0.04470 10 R10 -0.03718 0.04923 -0.00514 0.05271 11 R11 -0.00142 0.00709 0.00601 0.05542 12 R12 -0.00054 0.00025 0.00569 0.05963 13 R13 0.02712 -0.10246 0.00851 0.06296 14 R14 -0.00009 -0.03103 -0.00829 0.06755 15 R15 0.00191 0.00116 -0.00181 0.07331 16 R16 0.00242 0.00205 0.00164 0.07553 17 A1 0.09487 -0.06246 0.01501 0.07939 18 A2 -0.03228 0.02104 0.00171 0.08329 19 A3 -0.01473 0.01631 -0.00802 0.08499 20 A4 0.01455 -0.00153 -0.01457 0.08806 21 A5 0.00206 -0.03317 -0.02351 0.10465 22 A6 -0.01322 0.01474 0.01619 0.12179 23 A7 -0.00604 0.07490 0.03229 0.15369 24 A8 -0.00686 -0.02768 -0.00521 0.15921 25 A9 0.01234 -0.04671 0.00048 0.15973 26 A10 -0.07534 0.09470 0.01677 0.16262 27 A11 0.03477 -0.03695 -0.03085 0.18627 28 A12 -0.00221 -0.01181 0.04083 0.28161 29 A13 -0.01475 0.04938 0.00269 0.36005 30 A14 -0.01900 -0.00673 -0.00329 0.36028 31 A15 0.01415 -0.01172 0.00035 0.36030 32 A16 -0.08983 0.13884 -0.00236 0.36031 33 A17 0.01058 -0.06461 -0.00201 0.36058 34 A18 -0.14010 0.09001 -0.00107 0.36058 35 A19 0.04630 -0.04872 -0.00304 0.36062 36 A20 0.07782 -0.00973 0.01423 0.36146 37 A21 0.00008 -0.02973 -0.00043 0.36367 38 A22 0.01494 0.05933 -0.00804 0.36884 39 A23 0.00368 -0.03867 -0.02024 0.39194 40 A24 -0.01881 -0.02059 0.00360 0.41312 41 A25 0.04657 -0.08307 -0.02753 0.42737 42 A26 0.03783 -0.03547 -0.04140 0.50681 43 A27 0.01144 0.02246 0.000001000.00000 44 A28 -0.02118 0.02079 0.000001000.00000 45 A29 -0.00866 0.02174 0.000001000.00000 46 A30 -0.01817 0.00666 0.000001000.00000 47 D1 0.03857 -0.07405 0.000001000.00000 48 D2 0.04389 -0.07643 0.000001000.00000 49 D3 0.10492 -0.10841 0.000001000.00000 50 D4 0.11024 -0.11080 0.000001000.00000 51 D5 -0.01562 -0.00312 0.000001000.00000 52 D6 -0.01030 -0.00551 0.000001000.00000 53 D7 -0.01378 0.00137 0.000001000.00000 54 D8 -0.01342 0.01412 0.000001000.00000 55 D9 -0.01352 0.00981 0.000001000.00000 56 D10 -0.00509 -0.00560 0.000001000.00000 57 D11 -0.00473 0.00715 0.000001000.00000 58 D12 -0.00484 0.00284 0.000001000.00000 59 D13 0.00303 -0.01020 0.000001000.00000 60 D14 0.00339 0.00255 0.000001000.00000 61 D15 0.00329 -0.00176 0.000001000.00000 62 D16 0.05776 -0.01462 0.000001000.00000 63 D17 0.12376 -0.13485 0.000001000.00000 64 D18 -0.00160 0.02622 0.000001000.00000 65 D19 0.05127 -0.01102 0.000001000.00000 66 D20 0.11727 -0.13125 0.000001000.00000 67 D21 -0.00809 0.02981 0.000001000.00000 68 D22 0.01572 -0.01336 0.000001000.00000 69 D23 -0.29293 0.23836 0.000001000.00000 70 D24 0.16388 -0.08982 0.000001000.00000 71 D25 0.03121 -0.02510 0.000001000.00000 72 D26 -0.27744 0.22662 0.000001000.00000 73 D27 0.17937 -0.10156 0.000001000.00000 74 D28 0.03108 -0.01926 0.000001000.00000 75 D29 -0.27757 0.23247 0.000001000.00000 76 D30 0.17924 -0.09571 0.000001000.00000 77 D31 0.00711 0.02343 0.000001000.00000 78 D32 0.01174 0.02316 0.000001000.00000 79 D33 0.16435 -0.09286 0.000001000.00000 80 D34 0.16898 -0.09313 0.000001000.00000 81 D35 0.25651 -0.17517 0.000001000.00000 82 D36 0.26114 -0.17544 0.000001000.00000 83 D37 -0.06851 0.09473 0.000001000.00000 84 D38 -0.00181 0.00991 0.000001000.00000 85 D39 -0.10780 0.11496 0.000001000.00000 86 D40 -0.07242 0.09439 0.000001000.00000 87 D41 -0.00572 0.00958 0.000001000.00000 88 D42 -0.11171 0.11463 0.000001000.00000 RFO step: Lambda0=2.929456746D-06 Lambda=-1.03795632D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.06485447 RMS(Int)= 0.00281682 Iteration 2 RMS(Cart)= 0.00317041 RMS(Int)= 0.00088311 Iteration 3 RMS(Cart)= 0.00001090 RMS(Int)= 0.00088307 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69746 -0.00835 0.00000 0.01456 0.01362 2.71108 R2 4.23666 -0.00414 0.00000 -0.14985 -0.15019 4.08647 R3 2.03397 -0.00313 0.00000 -0.00256 -0.00256 2.03141 R4 2.03516 -0.00273 0.00000 -0.00272 -0.00272 2.03244 R5 2.55768 -0.03460 0.00000 -0.03735 -0.03793 2.51975 R6 2.02754 -0.00216 0.00000 -0.00361 -0.00361 2.02392 R7 5.12363 0.04011 0.00000 0.13540 0.13571 5.25934 R8 2.02996 -0.00272 0.00000 -0.00155 -0.00155 2.02841 R9 2.03629 -0.00067 0.00000 -0.00146 -0.00146 2.03483 R10 2.62818 -0.01603 0.00000 -0.03701 -0.03646 2.59172 R11 2.05505 0.00598 0.00000 -0.00053 -0.00053 2.05452 R12 2.06687 0.01126 0.00000 0.00818 0.00818 2.07505 R13 2.63951 -0.00416 0.00000 0.03595 0.03683 2.67635 R14 2.03382 -0.00046 0.00000 0.00040 0.00040 2.03422 R15 2.03578 -0.00299 0.00000 -0.00475 -0.00475 2.03102 R16 2.03613 -0.00245 0.00000 -0.00364 -0.00364 2.03249 A1 1.64667 0.01714 0.00000 0.03382 0.03192 1.67859 A2 2.08063 -0.00194 0.00000 -0.00244 -0.00300 2.07763 A3 2.05936 -0.00216 0.00000 -0.01245 -0.01187 2.04749 A4 1.72953 0.00291 0.00000 0.02160 0.02201 1.75154 A5 1.81770 -0.01818 0.00000 -0.03124 -0.03032 1.78738 A6 2.01323 0.00287 0.00000 0.00173 0.00163 2.01486 A7 2.15213 0.00104 0.00000 0.00240 0.00259 2.15472 A8 2.05554 -0.00129 0.00000 -0.00704 -0.00739 2.04815 A9 2.07061 -0.00077 0.00000 0.00178 0.00151 2.07213 A10 1.42069 0.01299 0.00000 0.03066 0.03102 1.45171 A11 2.16012 -0.00386 0.00000 -0.00997 -0.01027 2.14985 A12 2.05306 0.00161 0.00000 0.01110 0.01182 2.06488 A13 1.87331 -0.00428 0.00000 -0.02175 -0.02152 1.85179 A14 1.80135 -0.01803 0.00000 -0.04318 -0.04394 1.75741 A15 1.98924 0.00575 0.00000 0.01292 0.01201 2.00125 A16 1.41790 0.00330 0.00000 0.00475 0.00594 1.42383 A17 2.69801 0.00003 0.00000 -0.02026 -0.02329 2.67471 A18 1.40681 -0.02708 0.00000 -0.05781 -0.05683 1.34998 A19 2.15605 -0.00293 0.00000 0.02775 0.02635 2.18240 A20 2.08605 -0.02512 0.00000 -0.06588 -0.06566 2.02039 A21 1.42304 0.03288 0.00000 0.09469 0.09703 1.52007 A22 2.23028 0.00881 0.00000 -0.00774 -0.00821 2.22208 A23 2.04090 -0.00342 0.00000 0.00843 0.00839 2.04929 A24 2.01054 -0.00585 0.00000 -0.00248 -0.00251 2.00803 A25 1.53492 0.01845 0.00000 0.11167 0.11315 1.64807 A26 1.88808 -0.01865 0.00000 -0.06843 -0.06865 1.81943 A27 1.74332 0.00262 0.00000 0.00103 0.00134 1.74466 A28 2.07199 -0.00194 0.00000 -0.01110 -0.00961 2.06238 A29 2.08890 -0.00471 0.00000 -0.02732 -0.02936 2.05953 A30 2.00733 0.00499 0.00000 0.01429 0.01335 2.02068 D1 1.70965 -0.02325 0.00000 -0.06866 -0.06847 1.64118 D2 -1.32409 -0.01203 0.00000 -0.03747 -0.03716 -1.36125 D3 -2.77670 -0.01014 0.00000 -0.02403 -0.02434 -2.80105 D4 0.47275 0.00109 0.00000 0.00716 0.00696 0.47971 D5 -0.18476 -0.01163 0.00000 -0.04897 -0.04866 -0.23342 D6 3.06469 -0.00040 0.00000 -0.01778 -0.01735 3.04734 D7 -0.00106 0.00233 0.00000 0.02182 0.02070 0.01964 D8 -2.08883 0.00051 0.00000 0.00366 0.00468 -2.08415 D9 2.08960 0.00102 0.00000 0.01423 0.01491 2.10450 D10 -2.10453 -0.00015 0.00000 0.01258 0.01108 -2.09345 D11 2.09088 -0.00198 0.00000 -0.00558 -0.00494 2.08594 D12 -0.01387 -0.00146 0.00000 0.00499 0.00528 -0.00859 D13 2.09864 0.00154 0.00000 0.01267 0.01121 2.10985 D14 0.01087 -0.00029 0.00000 -0.00549 -0.00481 0.00606 D15 -2.09388 0.00023 0.00000 0.00508 0.00541 -2.08847 D16 -1.62390 0.02163 0.00000 0.05876 0.05947 -1.56443 D17 2.82410 0.01841 0.00000 0.06518 0.06555 2.88965 D18 0.12960 0.00771 0.00000 0.02479 0.02510 0.15470 D19 1.40896 0.01029 0.00000 0.02681 0.02725 1.43621 D20 -0.42623 0.00707 0.00000 0.03323 0.03333 -0.39291 D21 -3.12073 -0.00363 0.00000 -0.00716 -0.00713 -3.12786 D22 0.08429 0.00685 0.00000 -0.00735 -0.00620 0.07808 D23 3.01577 0.01036 0.00000 0.11369 0.11320 3.12897 D24 2.21469 -0.01283 0.00000 -0.06161 -0.06116 2.15352 D25 2.22749 0.00626 0.00000 -0.00986 -0.00925 2.21824 D26 -1.12421 0.00977 0.00000 0.11118 0.11015 -1.01406 D27 -1.92529 -0.01342 0.00000 -0.06412 -0.06421 -1.98950 D28 -1.94914 0.00182 0.00000 -0.02674 -0.02546 -1.97460 D29 0.98235 0.00533 0.00000 0.09430 0.09394 1.07629 D30 0.18126 -0.01786 0.00000 -0.08100 -0.08042 0.10084 D31 1.68836 -0.03236 0.00000 -0.15237 -0.15017 1.53819 D32 -1.39193 -0.02255 0.00000 -0.11491 -0.11297 -1.50491 D33 -1.34564 -0.03435 0.00000 -0.20708 -0.20794 -1.55359 D34 1.85725 -0.02454 0.00000 -0.16962 -0.17075 1.68650 D35 0.39833 -0.01025 0.00000 -0.10769 -0.10808 0.29025 D36 -2.68196 -0.00044 0.00000 -0.07023 -0.07088 -2.75285 D37 -1.77909 0.02192 0.00000 0.08692 0.08557 -1.69351 D38 0.13470 0.01065 0.00000 0.06994 0.06982 0.20452 D39 2.75510 0.00864 0.00000 0.02357 0.02380 2.77890 D40 1.30211 0.01232 0.00000 0.05034 0.04946 1.35157 D41 -3.06729 0.00105 0.00000 0.03336 0.03371 -3.03358 D42 -0.44689 -0.00096 0.00000 -0.01301 -0.01232 -0.45920 Item Value Threshold Converged? Maximum Force 0.040114 0.000450 NO RMS Force 0.013121 0.000300 NO Maximum Displacement 0.293012 0.001800 NO RMS Displacement 0.064809 0.001200 NO Predicted change in Energy=-5.616544D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724438 -0.115762 -1.787428 2 6 0 -1.553721 0.736839 -2.589649 3 6 0 -1.451362 0.825203 -3.916167 4 6 0 0.371867 2.838399 -3.309004 5 6 0 0.107945 2.414537 -2.031646 6 6 0 0.762899 1.381889 -1.317175 7 1 0 -1.051205 -0.380865 -0.798228 8 1 0 -2.197033 1.422145 -2.076251 9 1 0 -0.741680 2.846795 -1.531581 10 1 0 1.675614 0.984601 -1.722447 11 1 0 0.690283 1.385708 -0.244087 12 1 0 -0.145339 -0.864025 -2.298786 13 1 0 -2.201972 1.279890 -4.534231 14 1 0 -0.812694 0.124636 -4.426834 15 1 0 1.088623 3.611523 -3.574621 16 1 0 0.967502 2.152540 -3.925909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434642 0.000000 3 C 2.438312 1.333393 0.000000 4 C 3.499163 2.939713 2.783122 0.000000 5 C 2.674868 2.426350 2.916992 1.371479 0.000000 6 C 2.162468 2.720663 3.459423 2.498341 1.416261 7 H 1.074976 2.170478 3.366938 4.323516 3.267908 8 H 2.148746 1.071014 2.073080 3.181934 2.509932 9 H 2.973634 2.496164 3.205735 2.097449 1.076464 10 H 2.641074 3.352914 3.823061 2.766494 2.144274 11 H 2.576382 3.310324 4.287771 3.406672 2.143123 12 H 1.075519 2.151954 2.678639 3.872465 3.299165 13 H 3.416999 2.120503 1.073387 3.248812 3.589718 14 H 2.651800 2.073442 1.076787 3.165003 3.439208 15 H 4.513746 4.026905 3.785731 1.087204 2.185240 16 H 3.546964 3.185336 2.759134 1.098069 2.096595 6 7 8 9 10 6 C 0.000000 7 H 2.582166 0.000000 8 H 3.055980 2.489399 0.000000 9 H 2.110848 3.324365 2.108162 0.000000 10 H 1.074771 3.186569 3.913313 3.057370 0.000000 11 H 1.075549 2.541777 3.419758 2.417216 1.821349 12 H 2.613921 1.818162 3.079861 3.835937 2.658092 13 H 4.376107 4.247363 2.462099 3.688300 4.798854 14 H 3.705827 3.671403 3.020789 3.974630 3.774246 15 H 3.189581 5.312851 4.223036 2.847602 3.267389 16 H 2.727867 4.502855 3.737512 3.022599 2.592441 11 12 13 14 15 11 H 0.000000 12 H 3.159327 0.000000 13 H 5.175101 3.717973 0.000000 14 H 4.620023 2.439549 1.810038 0.000000 15 H 4.025591 4.814660 4.145525 4.061977 0.000000 16 H 3.771034 3.603554 3.343222 2.744525 1.505558 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 1.100950 1.202282 -0.208287 2 6 0 1.231370 -0.063802 0.453694 3 6 0 1.370725 -1.221017 -0.193894 4 6 0 -1.410543 -1.231486 -0.092862 5 6 0 -1.194030 0.003426 0.463079 6 6 0 -1.061189 1.239252 -0.215806 7 1 0 1.307696 2.102443 0.341748 8 1 0 1.083553 -0.082045 1.514302 9 1 0 -1.020715 0.045597 1.524662 10 1 0 -1.321458 1.276135 -1.257934 11 1 0 -1.233761 2.142736 0.341636 12 1 0 1.336351 1.237321 -1.257144 13 1 0 1.689385 -2.127352 0.284824 14 1 0 1.531871 -1.194380 -1.258222 15 1 0 -2.387958 -1.660055 -0.300230 16 1 0 -1.208672 -1.312331 -1.169184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4893015 3.3881751 2.2360385 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 224.7113039304 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998060 -0.004005 0.005090 0.061923 Ang= -7.14 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=4724075. 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) = -231.485156101 A.U. after 15 cycles NFock= 15 Conv=0.52D-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 0.039332037 0.037186678 0.011442454 2 6 -0.023327085 -0.020420944 -0.021397928 3 6 -0.021614779 -0.033678051 0.006007937 4 6 0.070019440 -0.032686217 -0.008611265 5 6 0.020545445 0.041376983 -0.000765761 6 6 -0.046015533 -0.056627461 -0.021082919 7 1 -0.000586198 0.000900226 -0.001772289 8 1 -0.007824087 -0.005301258 0.001463538 9 1 0.015139276 0.020159262 0.013067676 10 1 -0.001177795 0.001183637 0.000011672 11 1 -0.001599794 0.002873811 -0.001518037 12 1 -0.001127461 0.000046379 0.001069116 13 1 0.008243557 0.014904905 0.003525348 14 1 0.004236192 0.005751110 -0.002321818 15 1 -0.051113997 0.051076940 0.003000756 16 1 -0.003129220 -0.026746000 0.017881520 ------------------------------------------------------------------- Cartesian Forces: Max 0.070019440 RMS 0.023988158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030730683 RMS 0.010049015 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 --- -0.16676 -0.00483 0.00698 0.01704 0.01944 Eigenvalues --- 0.02241 0.03416 0.03723 0.04897 0.05377 Eigenvalues --- 0.05653 0.06226 0.06653 0.07039 0.07324 Eigenvalues --- 0.07403 0.07656 0.08191 0.08496 0.09009 Eigenvalues --- 0.10718 0.12347 0.15760 0.15932 0.16245 Eigenvalues --- 0.16487 0.18913 0.28322 0.36005 0.36030 Eigenvalues --- 0.36030 0.36032 0.36058 0.36058 0.36062 Eigenvalues --- 0.36160 0.36371 0.36977 0.39482 0.41370 Eigenvalues --- 0.42837 0.508751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D29 D23 D26 1 0.65597 -0.40756 0.18792 0.18730 0.17802 D17 D20 D36 A16 A25 1 -0.15316 -0.14046 -0.13512 0.12773 -0.12670 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05917 -0.11656 -0.03430 -0.16676 2 R2 -0.39960 0.65597 -0.06562 -0.00483 3 R3 0.00206 -0.00047 -0.00362 0.00698 4 R4 0.00164 0.00046 -0.01293 0.01704 5 R5 -0.06327 0.07476 -0.00141 0.01944 6 R6 -0.00087 -0.02060 -0.01088 0.02241 7 R7 0.42498 -0.40756 -0.00537 0.03416 8 R8 -0.00361 0.00170 -0.00133 0.03723 9 R9 -0.00268 0.00128 -0.01229 0.04897 10 R10 -0.04047 0.05585 -0.00061 0.05377 11 R11 -0.00139 0.00859 0.00536 0.05653 12 R12 0.00024 0.00010 0.00037 0.06226 13 R13 0.03138 -0.11520 -0.00220 0.06653 14 R14 -0.00007 -0.02942 0.01034 0.07039 15 R15 0.00153 0.00219 -0.00300 0.07324 16 R16 0.00214 0.00264 0.00371 0.07403 17 A1 0.09763 -0.06759 0.01004 0.07656 18 A2 -0.03530 0.02281 -0.00063 0.08191 19 A3 -0.01555 0.02050 -0.01075 0.08496 20 A4 0.01730 -0.01016 0.00166 0.09009 21 A5 -0.00007 -0.02854 -0.01848 0.10718 22 A6 -0.01386 0.01612 0.01028 0.12347 23 A7 -0.00674 0.07444 0.00863 0.15760 24 A8 -0.00730 -0.02546 0.00025 0.15932 25 A9 0.01292 -0.04721 0.01543 0.16245 26 A10 -0.07414 0.08443 0.01445 0.16487 27 A11 0.03360 -0.03275 -0.01953 0.18913 28 A12 -0.00289 -0.01292 0.02160 0.28322 29 A13 -0.01698 0.05536 0.00125 0.36005 30 A14 -0.02221 0.00477 -0.00051 0.36030 31 A15 0.01355 -0.01206 0.00018 0.36030 32 A16 -0.08902 0.12773 -0.00142 0.36032 33 A17 0.03492 -0.06188 0.00049 0.36058 34 A18 -0.15390 0.11154 -0.00092 0.36058 35 A19 0.03941 -0.05665 -0.00184 0.36062 36 A20 0.06576 0.00862 0.00766 0.36160 37 A21 0.00114 -0.04600 0.00014 0.36371 38 A22 0.01954 0.06289 -0.00232 0.36977 39 A23 0.00275 -0.04111 0.00827 0.39482 40 A24 -0.02283 -0.02095 -0.00023 0.41370 41 A25 0.05771 -0.12670 -0.01445 0.42837 42 A26 0.03138 -0.01401 -0.01931 0.50875 43 A27 0.01351 0.02313 0.000001000.00000 44 A28 -0.02296 0.02519 0.000001000.00000 45 A29 -0.01594 0.03458 0.000001000.00000 46 A30 -0.01780 0.00607 0.000001000.00000 47 D1 0.03193 -0.05424 0.000001000.00000 48 D2 0.04035 -0.06500 0.000001000.00000 49 D3 0.10202 -0.10107 0.000001000.00000 50 D4 0.11044 -0.11183 0.000001000.00000 51 D5 -0.01986 0.01206 0.000001000.00000 52 D6 -0.01144 0.00130 0.000001000.00000 53 D7 -0.01009 -0.00759 0.000001000.00000 54 D8 -0.01294 0.01222 0.000001000.00000 55 D9 -0.00984 0.00137 0.000001000.00000 56 D10 -0.00452 -0.01016 0.000001000.00000 57 D11 -0.00737 0.00965 0.000001000.00000 58 D12 -0.00428 -0.00120 0.000001000.00000 59 D13 0.00430 -0.01444 0.000001000.00000 60 D14 0.00145 0.00537 0.000001000.00000 61 D15 0.00454 -0.00548 0.000001000.00000 62 D16 0.06438 -0.03415 0.000001000.00000 63 D17 0.13084 -0.15316 0.000001000.00000 64 D18 0.00021 0.01627 0.000001000.00000 65 D19 0.05431 -0.02144 0.000001000.00000 66 D20 0.12077 -0.14046 0.000001000.00000 67 D21 -0.00987 0.02897 0.000001000.00000 68 D22 0.01382 -0.00381 0.000001000.00000 69 D23 -0.28630 0.18730 0.000001000.00000 70 D24 0.15914 -0.07051 0.000001000.00000 71 D25 0.02837 -0.01309 0.000001000.00000 72 D26 -0.27175 0.17802 0.000001000.00000 73 D27 0.17369 -0.07980 0.000001000.00000 74 D28 0.02712 -0.00319 0.000001000.00000 75 D29 -0.27300 0.18792 0.000001000.00000 76 D30 0.17244 -0.06989 0.000001000.00000 77 D31 -0.00784 0.07137 0.000001000.00000 78 D32 0.00061 0.06228 0.000001000.00000 79 D33 0.15461 -0.02925 0.000001000.00000 80 D34 0.16306 -0.03834 0.000001000.00000 81 D35 0.24048 -0.12603 0.000001000.00000 82 D36 0.24893 -0.13512 0.000001000.00000 83 D37 -0.06065 0.07060 0.000001000.00000 84 D38 0.00399 -0.01405 0.000001000.00000 85 D39 -0.10555 0.10847 0.000001000.00000 86 D40 -0.06776 0.07839 0.000001000.00000 87 D41 -0.00312 -0.00626 0.000001000.00000 88 D42 -0.11266 0.11626 0.000001000.00000 RFO step: Lambda0=6.777597731D-03 Lambda=-7.61975514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.07551081 RMS(Int)= 0.02334652 Iteration 2 RMS(Cart)= 0.01350578 RMS(Int)= 0.00575968 Iteration 3 RMS(Cart)= 0.00095099 RMS(Int)= 0.00570690 Iteration 4 RMS(Cart)= 0.00002648 RMS(Int)= 0.00570684 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00570684 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00570684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71108 -0.00051 0.00000 -0.01843 -0.01739 2.69369 R2 4.08647 -0.02825 0.00000 -0.09456 -0.09329 3.99318 R3 2.03141 -0.00167 0.00000 -0.00173 -0.00173 2.02968 R4 2.03244 -0.00115 0.00000 -0.00013 -0.00013 2.03231 R5 2.51975 -0.01446 0.00000 0.01931 0.01669 2.53644 R6 2.02392 0.00201 0.00000 0.00010 0.00010 2.02402 R7 5.25934 0.03073 0.00000 -0.00156 -0.00271 5.25663 R8 2.02841 -0.00148 0.00000 -0.00003 -0.00003 2.02837 R9 2.03483 -0.00013 0.00000 0.00002 0.00002 2.03485 R10 2.59172 -0.01299 0.00000 -0.03439 -0.03171 2.56001 R11 2.05452 0.00189 0.00000 -0.00590 -0.00590 2.04862 R12 2.07505 0.00496 0.00000 -0.00063 -0.00063 2.07442 R13 2.67635 0.00477 0.00000 0.02100 0.02025 2.69659 R14 2.03422 0.00222 0.00000 -0.00399 -0.00399 2.03024 R15 2.03102 -0.00144 0.00000 -0.00255 -0.00255 2.02847 R16 2.03249 -0.00140 0.00000 -0.00222 -0.00222 2.03028 A1 1.67859 0.01014 0.00000 0.01412 0.01346 1.69205 A2 2.07763 -0.00152 0.00000 -0.00129 -0.00332 2.07431 A3 2.04749 -0.00194 0.00000 -0.00835 -0.00661 2.04087 A4 1.75154 0.00297 0.00000 0.03143 0.03095 1.78249 A5 1.78738 -0.00913 0.00000 -0.03088 -0.02996 1.75742 A6 2.01486 0.00109 0.00000 0.00111 0.00129 2.01615 A7 2.15472 -0.00270 0.00000 0.03093 0.03075 2.18548 A8 2.04815 -0.00042 0.00000 -0.02749 -0.02775 2.02040 A9 2.07213 0.00222 0.00000 -0.00700 -0.00694 2.06518 A10 1.45171 0.00541 0.00000 0.05618 0.05447 1.50617 A11 2.14985 -0.00189 0.00000 -0.02472 -0.02337 2.12647 A12 2.06488 0.00267 0.00000 0.02228 0.02232 2.08719 A13 1.85179 -0.00413 0.00000 -0.00703 -0.00492 1.84687 A14 1.75741 -0.01203 0.00000 -0.06669 -0.06764 1.68977 A15 2.00125 0.00326 0.00000 0.00866 0.00753 2.00878 A16 1.42383 0.00053 0.00000 0.05650 0.05437 1.47821 A17 2.67471 -0.00475 0.00000 -0.10573 -0.11434 2.56037 A18 1.34998 -0.01964 0.00000 -0.04119 -0.02825 1.32173 A19 2.18240 0.00467 0.00000 0.06429 0.04740 2.22981 A20 2.02039 -0.01467 0.00000 -0.02879 -0.02917 1.99122 A21 1.52007 0.02259 0.00000 0.10529 0.12193 1.64200 A22 2.22208 -0.00155 0.00000 -0.02702 -0.02432 2.19776 A23 2.04929 0.00245 0.00000 0.02434 0.02337 2.07267 A24 2.00803 -0.00142 0.00000 -0.00034 -0.00267 2.00536 A25 1.64807 0.01869 0.00000 0.12628 0.12322 1.77129 A26 1.81943 -0.01296 0.00000 -0.09021 -0.08436 1.73508 A27 1.74466 0.00148 0.00000 0.02312 0.02092 1.76558 A28 2.06238 -0.00177 0.00000 -0.01399 -0.01253 2.04985 A29 2.05953 -0.00555 0.00000 -0.03412 -0.03599 2.02354 A30 2.02068 0.00314 0.00000 0.01444 0.01337 2.03405 D1 1.64118 -0.01384 0.00000 -0.09883 -0.09754 1.54364 D2 -1.36125 -0.00641 0.00000 -0.06788 -0.06643 -1.42769 D3 -2.80105 -0.00461 0.00000 -0.05371 -0.05378 -2.85483 D4 0.47971 0.00282 0.00000 -0.02276 -0.02268 0.45703 D5 -0.23342 -0.00856 0.00000 -0.06888 -0.06875 -0.30217 D6 3.04734 -0.00113 0.00000 -0.03793 -0.03765 3.00969 D7 0.01964 0.00246 0.00000 0.02162 0.01688 0.03652 D8 -2.08415 0.00107 0.00000 0.01506 0.01414 -2.07001 D9 2.10450 0.00160 0.00000 0.02173 0.02073 2.12524 D10 -2.09345 0.00052 0.00000 0.01159 0.00838 -2.08507 D11 2.08594 -0.00086 0.00000 0.00504 0.00564 2.09158 D12 -0.00859 -0.00034 0.00000 0.01171 0.01223 0.00365 D13 2.10985 0.00132 0.00000 0.00953 0.00655 2.11640 D14 0.00606 -0.00006 0.00000 0.00297 0.00381 0.00987 D15 -2.08847 0.00046 0.00000 0.00964 0.01040 -2.07807 D16 -1.56443 0.01478 0.00000 0.08119 0.08267 -1.48175 D17 2.88965 0.01632 0.00000 0.05459 0.05580 2.94545 D18 0.15470 0.00385 0.00000 0.03408 0.03455 0.18925 D19 1.43621 0.00705 0.00000 0.04836 0.04939 1.48560 D20 -0.39291 0.00859 0.00000 0.02177 0.02252 -0.37039 D21 -3.12786 -0.00388 0.00000 0.00126 0.00127 -3.12659 D22 0.07808 0.00153 0.00000 -0.04602 -0.04040 0.03768 D23 3.12897 0.01116 0.00000 0.27121 0.25695 -2.89726 D24 2.15352 -0.00853 0.00000 -0.08375 -0.08212 2.07141 D25 2.21824 0.00083 0.00000 -0.05712 -0.04987 2.16837 D26 -1.01406 0.01045 0.00000 0.26011 0.24748 -0.76658 D27 -1.98950 -0.00924 0.00000 -0.09485 -0.09159 -2.08109 D28 -1.97460 -0.00244 0.00000 -0.07958 -0.07126 -2.04586 D29 1.07629 0.00718 0.00000 0.23765 0.22609 1.30238 D30 0.10084 -0.01251 0.00000 -0.11731 -0.11298 -0.01214 D31 1.53819 -0.02567 0.00000 -0.17424 -0.16316 1.37503 D32 -1.50491 -0.01889 0.00000 -0.13531 -0.12414 -1.62904 D33 -1.55359 -0.03032 0.00000 -0.33543 -0.35595 -1.90954 D34 1.68650 -0.02353 0.00000 -0.29650 -0.31693 1.36957 D35 0.29025 -0.00795 0.00000 -0.16736 -0.16799 0.12226 D36 -2.75285 -0.00117 0.00000 -0.12843 -0.12897 -2.88182 D37 -1.69351 0.01422 0.00000 0.14130 0.13359 -1.55992 D38 0.20452 0.00972 0.00000 0.10729 0.10435 0.30888 D39 2.77890 0.00309 0.00000 0.05030 0.04943 2.82832 D40 1.35157 0.00776 0.00000 0.10440 0.09721 1.44878 D41 -3.03358 0.00326 0.00000 0.07039 0.06798 -2.96560 D42 -0.45920 -0.00336 0.00000 0.01340 0.01305 -0.44615 Item Value Threshold Converged? Maximum Force 0.030731 0.000450 NO RMS Force 0.010049 0.000300 NO Maximum Displacement 0.327813 0.001800 NO RMS Displacement 0.080667 0.001200 NO Predicted change in Energy=-5.921088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727386 -0.131521 -1.767403 2 6 0 -1.567103 0.671724 -2.592964 3 6 0 -1.427393 0.828954 -3.918608 4 6 0 0.403995 2.831155 -3.306243 5 6 0 0.161017 2.485707 -2.019059 6 6 0 0.708433 1.357980 -1.337278 7 1 0 -1.071475 -0.403142 -0.786880 8 1 0 -2.260009 1.304349 -2.076387 9 1 0 -0.595176 3.020266 -1.474396 10 1 0 1.576397 0.894112 -1.765874 11 1 0 0.660998 1.388898 -0.264394 12 1 0 -0.113828 -0.863149 -2.262238 13 1 0 -2.185411 1.298563 -4.516100 14 1 0 -0.746694 0.194480 -4.460443 15 1 0 0.979080 3.675146 -3.669821 16 1 0 0.989845 2.090531 -3.865955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425439 0.000000 3 C 2.457683 1.342226 0.000000 4 C 3.524983 3.009508 2.781687 0.000000 5 C 2.775333 2.570272 2.979289 1.354701 0.000000 6 C 2.113101 2.688077 3.391885 2.477852 1.426975 7 H 1.074058 2.159380 3.384148 4.357164 3.373832 8 H 2.122764 1.071068 2.076783 3.307658 2.694487 9 H 3.168137 2.776956 3.386533 2.095177 1.074355 10 H 2.521773 3.258086 3.696114 2.738503 2.144895 11 H 2.549180 3.301668 4.245962 3.376241 2.128807 12 H 1.075452 2.139444 2.707809 3.873754 3.368904 13 H 3.424370 2.115109 1.073369 3.243088 3.626327 14 H 2.712769 2.094830 1.076798 3.099729 3.469008 15 H 4.584969 4.082060 3.735481 1.084081 2.192945 16 H 3.505755 3.189279 2.727158 1.097735 2.062558 6 7 8 9 10 6 C 0.000000 7 H 2.563700 0.000000 8 H 3.059544 2.447646 0.000000 9 H 2.116930 3.524097 2.465448 0.000000 10 H 1.073419 3.106850 3.870752 3.053067 0.000000 11 H 1.074377 2.546735 3.438423 2.388188 1.826803 12 H 2.542652 1.818070 3.055926 3.991654 2.488213 13 H 4.299160 4.247792 2.440860 3.839931 4.677448 14 H 3.636659 3.736001 3.034083 4.113940 3.625870 15 H 3.298980 5.398940 4.318728 2.779756 3.422857 16 H 2.647647 4.466335 3.792385 3.015999 2.487128 11 12 13 14 15 11 H 0.000000 12 H 3.108609 0.000000 13 H 5.117344 3.747579 0.000000 14 H 4.584218 2.520159 1.814388 0.000000 15 H 4.114005 4.875640 4.047016 3.964646 0.000000 16 H 3.683975 3.537546 3.336488 2.638938 1.596743 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 1.222344 1.110582 -0.199027 2 6 0 1.271933 -0.158180 0.448786 3 6 0 1.234231 -1.346938 -0.173312 4 6 0 -1.534530 -1.084592 -0.119254 5 6 0 -1.283744 0.115204 0.457645 6 6 0 -0.881801 1.303510 -0.222522 7 1 0 1.522971 1.984221 0.348676 8 1 0 1.181093 -0.139885 1.515837 9 1 0 -1.263608 0.178976 1.529917 10 1 0 -1.042454 1.344989 -1.283040 11 1 0 -1.012457 2.222106 0.319139 12 1 0 1.436108 1.128142 -1.252874 13 1 0 1.451445 -2.262965 0.342279 14 1 0 1.337638 -1.390078 -1.244265 15 1 0 -2.493668 -1.574821 -0.241577 16 1 0 -1.287670 -1.128195 -1.187983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4993048 3.3198253 2.2073303 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 223.9637882252 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= 7.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998830 0.003284 0.006123 0.047852 Ang= 5.54 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=4724020. 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) = -231.538478728 A.U. after 14 cycles NFock= 14 Conv=0.67D-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 0.049155950 0.039855983 0.011790650 2 6 -0.020491831 -0.005836974 -0.030208148 3 6 -0.020969666 -0.032406559 0.014646891 4 6 0.077839407 -0.034518980 -0.000455212 5 6 0.004403381 0.032075714 -0.006279805 6 6 -0.049974146 -0.055707382 -0.016781445 7 1 -0.001046615 -0.000268088 -0.001295582 8 1 -0.007418863 -0.001907261 0.000247670 9 1 0.012471186 0.016011783 0.009171876 10 1 0.002112076 0.002999981 0.002226077 11 1 0.002282880 0.000513225 -0.000228010 12 1 -0.001715207 -0.001983104 0.001603544 13 1 0.007160854 0.012920833 0.002908536 14 1 0.003399039 0.005011707 -0.000252659 15 1 -0.051734203 0.034632713 0.000788453 16 1 -0.005474243 -0.011393592 0.012117165 ------------------------------------------------------------------- Cartesian Forces: Max 0.077839407 RMS 0.023484505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036635997 RMS 0.008625028 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 --- -0.15367 0.00359 0.00683 0.01836 0.01965 Eigenvalues --- 0.02275 0.03340 0.03706 0.05309 0.05437 Eigenvalues --- 0.05873 0.06249 0.06892 0.06978 0.07254 Eigenvalues --- 0.07454 0.07737 0.07969 0.08278 0.09531 Eigenvalues --- 0.10538 0.12871 0.15500 0.15808 0.15941 Eigenvalues --- 0.16931 0.19476 0.27898 0.36005 0.36030 Eigenvalues --- 0.36030 0.36032 0.36058 0.36058 0.36062 Eigenvalues --- 0.36172 0.36372 0.36976 0.39629 0.41473 Eigenvalues --- 0.43102 0.507251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A25 D17 D20 1 0.69972 -0.41623 -0.17137 -0.16576 -0.14745 A18 R13 D29 D42 D23 1 0.13133 -0.12261 0.12085 0.11298 0.11049 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05551 -0.10961 -0.05054 -0.15367 2 R2 -0.44036 0.69972 -0.04977 0.00359 3 R3 0.00178 -0.00074 0.00306 0.00683 4 R4 0.00152 0.00008 -0.01566 0.01836 5 R5 -0.06576 0.06159 -0.00538 0.01965 6 R6 -0.00114 -0.01898 -0.00745 0.02275 7 R7 0.46346 -0.41623 -0.00733 0.03340 8 R8 -0.00402 0.00099 0.00080 0.03706 9 R9 -0.00292 0.00104 -0.00173 0.05309 10 R10 -0.04910 0.06008 -0.00845 0.05437 11 R11 -0.00176 0.01075 0.00186 0.05873 12 R12 0.00099 0.00082 -0.00062 0.06249 13 R13 0.03985 -0.12261 -0.00143 0.06892 14 R14 -0.00050 -0.02685 0.00368 0.06978 15 R15 0.00113 0.00249 0.00659 0.07254 16 R16 0.00184 0.00291 0.00354 0.07454 17 A1 0.10378 -0.06641 -0.00157 0.07737 18 A2 -0.03720 0.02507 -0.00169 0.07969 19 A3 -0.01832 0.02279 -0.00599 0.08278 20 A4 0.02443 -0.02227 0.00133 0.09531 21 A5 -0.00684 -0.02647 -0.01041 0.10538 22 A6 -0.01461 0.01823 0.00630 0.12871 23 A7 -0.00686 0.06683 0.00309 0.15500 24 A8 -0.00908 -0.01706 0.00155 0.15808 25 A9 0.01360 -0.04685 0.00075 0.15941 26 A10 -0.07028 0.07272 0.00884 0.16931 27 A11 0.03218 -0.02868 0.01488 0.19476 28 A12 -0.00040 -0.01744 0.00852 0.27898 29 A13 -0.02163 0.06049 0.00066 0.36005 30 A14 -0.03067 0.01657 -0.00027 0.36030 31 A15 0.01359 -0.01034 -0.00047 0.36030 32 A16 -0.08225 0.10658 -0.00078 0.36032 33 A17 0.08608 -0.04530 0.00012 0.36058 34 A18 -0.18206 0.13133 -0.00031 0.36058 35 A19 0.03610 -0.07604 -0.00157 0.36062 36 A20 0.05408 0.00693 0.00109 0.36172 37 A21 -0.01933 -0.04454 0.00035 0.36372 38 A22 0.01743 0.07021 0.00087 0.36976 39 A23 0.00544 -0.04791 -0.00637 0.39629 40 A24 -0.02425 -0.02068 0.00463 0.41473 41 A25 0.08830 -0.17137 -0.01811 0.43102 42 A26 0.01087 0.00807 -0.00027 0.50725 43 A27 0.02080 0.01783 0.000001000.00000 44 A28 -0.02472 0.03046 0.000001000.00000 45 A29 -0.03186 0.05168 0.000001000.00000 46 A30 -0.01684 0.00701 0.000001000.00000 47 D1 0.01374 -0.03309 0.000001000.00000 48 D2 0.02866 -0.04805 0.000001000.00000 49 D3 0.09542 -0.09282 0.000001000.00000 50 D4 0.11035 -0.10778 0.000001000.00000 51 D5 -0.03178 0.02864 0.000001000.00000 52 D6 -0.01686 0.01368 0.000001000.00000 53 D7 -0.00326 -0.01175 0.000001000.00000 54 D8 -0.00819 0.00675 0.000001000.00000 55 D9 -0.00008 -0.00870 0.000001000.00000 56 D10 -0.00453 -0.01046 0.000001000.00000 57 D11 -0.00946 0.00804 0.000001000.00000 58 D12 -0.00135 -0.00741 0.000001000.00000 59 D13 0.00539 -0.01326 0.000001000.00000 60 D14 0.00046 0.00524 0.000001000.00000 61 D15 0.00857 -0.01021 0.000001000.00000 62 D16 0.07935 -0.05182 0.000001000.00000 63 D17 0.14538 -0.16576 0.000001000.00000 64 D18 0.00444 0.00840 0.000001000.00000 65 D19 0.06201 -0.03351 0.000001000.00000 66 D20 0.12804 -0.14745 0.000001000.00000 67 D21 -0.01290 0.02671 0.000001000.00000 68 D22 0.00984 0.00960 0.000001000.00000 69 D23 -0.25685 0.11049 0.000001000.00000 70 D24 0.13623 -0.04862 0.000001000.00000 71 D25 0.02061 0.00714 0.000001000.00000 72 D26 -0.24608 0.10803 0.000001000.00000 73 D27 0.14699 -0.05108 0.000001000.00000 74 D28 0.01711 0.01995 0.000001000.00000 75 D29 -0.24957 0.12085 0.000001000.00000 76 D30 0.14350 -0.03826 0.000001000.00000 77 D31 -0.04878 0.11030 0.000001000.00000 78 D32 -0.03416 0.09768 0.000001000.00000 79 D33 0.14919 0.03956 0.000001000.00000 80 D34 0.16381 0.02695 0.000001000.00000 81 D35 0.21005 -0.08884 0.000001000.00000 82 D36 0.22467 -0.10145 0.000001000.00000 83 D37 -0.03510 0.04385 0.000001000.00000 84 D38 0.02210 -0.03905 0.000001000.00000 85 D39 -0.09883 0.10303 0.000001000.00000 86 D40 -0.04731 0.05381 0.000001000.00000 87 D41 0.00989 -0.02910 0.000001000.00000 88 D42 -0.11105 0.11298 0.000001000.00000 RFO step: Lambda0=1.513214165D-02 Lambda=-5.35354458D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.06200154 RMS(Int)= 0.01957780 Iteration 2 RMS(Cart)= 0.01216420 RMS(Int)= 0.00630469 Iteration 3 RMS(Cart)= 0.00064668 RMS(Int)= 0.00627924 Iteration 4 RMS(Cart)= 0.00001916 RMS(Int)= 0.00627923 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00627923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69369 0.00877 0.00000 -0.01971 -0.01803 2.67565 R2 3.99318 -0.03664 0.00000 0.07559 0.07588 4.06907 R3 2.02968 -0.00078 0.00000 -0.00125 -0.00125 2.02842 R4 2.03231 -0.00037 0.00000 0.00065 0.00065 2.03296 R5 2.53644 -0.02206 0.00000 -0.01704 -0.02031 2.51613 R6 2.02402 0.00379 0.00000 0.00219 0.00219 2.02621 R7 5.25663 0.02026 0.00000 -0.14342 -0.14365 5.11297 R8 2.02837 -0.00102 0.00000 -0.00079 -0.00079 2.02758 R9 2.03485 -0.00068 0.00000 -0.00205 -0.00205 2.03281 R10 2.56001 -0.01173 0.00000 -0.01708 -0.01383 2.54618 R11 2.04862 -0.00075 0.00000 -0.00639 -0.00639 2.04223 R12 2.07442 -0.00141 0.00000 -0.01420 -0.01420 2.06022 R13 2.69659 0.00946 0.00000 -0.00958 -0.01126 2.68533 R14 2.03024 0.00384 0.00000 -0.00356 -0.00356 2.02668 R15 2.02847 -0.00048 0.00000 -0.00007 -0.00007 2.02840 R16 2.03028 -0.00031 0.00000 0.00093 0.00093 2.03121 A1 1.69205 0.01069 0.00000 0.02593 0.02615 1.71820 A2 2.07431 -0.00151 0.00000 -0.00320 -0.00497 2.06934 A3 2.04087 -0.00218 0.00000 0.00630 0.00827 2.04914 A4 1.78249 -0.00125 0.00000 -0.00734 -0.00727 1.77522 A5 1.75742 -0.00396 0.00000 -0.02900 -0.02932 1.72810 A6 2.01615 0.00044 0.00000 0.00256 0.00232 2.01847 A7 2.18548 -0.00649 0.00000 0.02097 0.01869 2.20417 A8 2.02040 0.00333 0.00000 -0.00315 -0.00210 2.01829 A9 2.06518 0.00240 0.00000 -0.02145 -0.02048 2.04470 A10 1.50617 0.00023 0.00000 0.04711 0.04620 1.55237 A11 2.12647 -0.00153 0.00000 -0.02779 -0.02616 2.10031 A12 2.08719 0.00338 0.00000 0.01637 0.01489 2.10208 A13 1.84687 -0.00180 0.00000 0.02135 0.02217 1.86904 A14 1.68977 -0.00926 0.00000 -0.06497 -0.06453 1.62524 A15 2.00878 0.00216 0.00000 0.00956 0.00957 2.01835 A16 1.47821 0.00089 0.00000 0.08517 0.08107 1.55927 A17 2.56037 -0.01149 0.00000 -0.16566 -0.16929 2.39108 A18 1.32173 -0.01165 0.00000 0.01654 0.02711 1.34884 A19 2.22981 0.00861 0.00000 0.03534 0.00543 2.23524 A20 1.99122 -0.00574 0.00000 0.01443 0.01149 2.00271 A21 1.64200 0.01367 0.00000 0.08499 0.10602 1.74802 A22 2.19776 -0.00812 0.00000 -0.02308 -0.01867 2.17909 A23 2.07267 0.00397 0.00000 0.00703 0.00556 2.07823 A24 2.00536 0.00360 0.00000 0.01189 0.00840 2.01376 A25 1.77129 0.01160 0.00000 0.02033 0.01524 1.78652 A26 1.73508 -0.00603 0.00000 -0.04393 -0.03775 1.69733 A27 1.76558 0.00185 0.00000 0.02240 0.01929 1.78487 A28 2.04985 -0.00106 0.00000 -0.00485 -0.00578 2.04408 A29 2.02354 -0.00351 0.00000 0.00650 0.00867 2.03221 A30 2.03405 0.00005 0.00000 -0.00084 -0.00119 2.03286 D1 1.54364 -0.00545 0.00000 -0.06871 -0.06871 1.47493 D2 -1.42769 -0.00051 0.00000 -0.04114 -0.04098 -1.46867 D3 -2.85483 -0.00077 0.00000 -0.06232 -0.06270 -2.91753 D4 0.45703 0.00417 0.00000 -0.03476 -0.03497 0.42206 D5 -0.30217 -0.00630 0.00000 -0.05153 -0.05194 -0.35411 D6 3.00969 -0.00137 0.00000 -0.02396 -0.02421 2.98548 D7 0.03652 0.00157 0.00000 -0.00773 -0.01037 0.02615 D8 -2.07001 0.00108 0.00000 0.00578 0.00377 -2.06624 D9 2.12524 0.00241 0.00000 0.01400 0.01163 2.13687 D10 -2.08507 0.00001 0.00000 -0.01080 -0.01164 -2.09672 D11 2.09158 -0.00047 0.00000 0.00271 0.00250 2.09408 D12 0.00365 0.00085 0.00000 0.01093 0.01036 0.01401 D13 2.11640 0.00135 0.00000 -0.00087 -0.00194 2.11446 D14 0.00987 0.00087 0.00000 0.01264 0.01221 0.02207 D15 -2.07807 0.00219 0.00000 0.02086 0.02007 -2.05800 D16 -1.48175 0.01231 0.00000 0.07949 0.07889 -1.40286 D17 2.94545 0.01448 0.00000 0.02783 0.02805 2.97350 D18 0.18925 0.00177 0.00000 0.03123 0.03101 0.22025 D19 1.48560 0.00731 0.00000 0.05304 0.05249 1.53809 D20 -0.37039 0.00948 0.00000 0.00138 0.00165 -0.36874 D21 -3.12659 -0.00323 0.00000 0.00477 0.00461 -3.12198 D22 0.03768 0.00020 0.00000 -0.03484 -0.03143 0.00625 D23 -2.89726 0.01150 0.00000 0.24992 0.23137 -2.66589 D24 2.07141 -0.00349 0.00000 -0.05156 -0.04791 2.02349 D25 2.16837 -0.00151 0.00000 -0.04786 -0.04110 2.12726 D26 -0.76658 0.00979 0.00000 0.23690 0.22170 -0.54488 D27 -2.08109 -0.00520 0.00000 -0.06458 -0.05759 -2.13868 D28 -2.04586 -0.00330 0.00000 -0.05652 -0.04978 -2.09564 D29 1.30238 0.00801 0.00000 0.22824 0.21303 1.51541 D30 -0.01214 -0.00698 0.00000 -0.07324 -0.06626 -0.07839 D31 1.37503 -0.01554 0.00000 -0.06961 -0.06174 1.31329 D32 -1.62904 -0.01081 0.00000 -0.03222 -0.02467 -1.65371 D33 -1.90954 -0.02678 0.00000 -0.30539 -0.32147 -2.23101 D34 1.36957 -0.02205 0.00000 -0.26800 -0.28440 1.08517 D35 0.12226 -0.00432 0.00000 -0.12733 -0.12943 -0.00717 D36 -2.88182 0.00041 0.00000 -0.08994 -0.09236 -2.97418 D37 -1.55992 0.00936 0.00000 0.12521 0.11802 -1.44190 D38 0.30888 0.00884 0.00000 0.08359 0.08032 0.38919 D39 2.82832 0.00177 0.00000 0.08463 0.08262 2.91094 D40 1.44878 0.00486 0.00000 0.08887 0.08207 1.53086 D41 -2.96560 0.00434 0.00000 0.04725 0.04437 -2.92123 D42 -0.44615 -0.00274 0.00000 0.04829 0.04667 -0.39948 Item Value Threshold Converged? Maximum Force 0.036636 0.000450 NO RMS Force 0.008625 0.000300 NO Maximum Displacement 0.348929 0.001800 NO RMS Displacement 0.065772 0.001200 NO Predicted change in Energy=-2.996333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745009 -0.138259 -1.780500 2 6 0 -1.581340 0.639516 -2.617385 3 6 0 -1.408429 0.859354 -3.919158 4 6 0 0.413765 2.762693 -3.304705 5 6 0 0.217706 2.506026 -1.996606 6 6 0 0.719010 1.368434 -1.308226 7 1 0 -1.102825 -0.407744 -0.805039 8 1 0 -2.315486 1.236866 -2.113530 9 1 0 -0.484384 3.102864 -1.447929 10 1 0 1.568079 0.871601 -1.737632 11 1 0 0.675147 1.400914 -0.234741 12 1 0 -0.100217 -0.856920 -2.254957 13 1 0 -2.178602 1.334587 -4.495536 14 1 0 -0.698609 0.277813 -4.480524 15 1 0 0.794435 3.667624 -3.756482 16 1 0 1.012048 2.018685 -3.831096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415896 0.000000 3 C 2.451370 1.331480 0.000000 4 C 3.475842 2.993448 2.705669 0.000000 5 C 2.822368 2.665670 3.008663 1.347382 0.000000 6 C 2.153257 2.745329 3.406189 2.454192 1.421016 7 H 1.073396 2.147168 3.375895 4.312777 3.413750 8 H 2.113829 1.072226 2.055617 3.346021 2.835754 9 H 3.268547 2.939222 3.463260 2.090455 1.072470 10 H 2.524288 3.278212 3.690367 2.713741 2.135865 11 H 2.602934 3.368747 4.267260 3.368596 2.129482 12 H 1.075798 2.136446 2.725175 3.803649 3.387806 13 H 3.405273 2.089807 1.072951 3.190287 3.655026 14 H 2.732288 2.093162 1.075716 2.965561 3.460407 15 H 4.556219 4.013887 3.572878 1.080700 2.186113 16 H 3.456096 3.178186 2.685240 1.090219 2.057628 6 7 8 9 10 6 C 0.000000 7 H 2.593664 0.000000 8 H 3.142290 2.426404 0.000000 9 H 2.115636 3.622174 2.697760 0.000000 10 H 1.073383 3.104865 3.918775 3.045499 0.000000 11 H 1.074871 2.599552 3.535626 2.390182 1.826521 12 H 2.553358 1.819133 3.051452 4.059405 2.457361 13 H 4.307696 4.220519 2.387936 3.909614 4.675255 14 H 3.641781 3.760661 3.022703 4.150113 3.607480 15 H 3.359452 5.377661 4.275452 2.698842 3.534406 16 H 2.621749 4.417835 3.825409 3.015665 2.451033 11 12 13 14 15 11 H 0.000000 12 H 3.127343 0.000000 13 H 5.128611 3.760662 0.000000 14 H 4.601655 2.568821 1.818619 0.000000 15 H 4.189852 4.850410 3.850741 3.774153 0.000000 16 H 3.664548 3.462723 3.330123 2.525617 1.664909 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 1.179915 1.156414 -0.197769 2 6 0 1.318130 -0.102822 0.434672 3 6 0 1.271835 -1.292950 -0.160553 4 6 0 -1.429428 -1.139267 -0.146228 5 6 0 -1.342112 0.066645 0.448407 6 6 0 -0.970277 1.270796 -0.208132 7 1 0 1.442432 2.039208 0.353536 8 1 0 1.284264 -0.090014 1.506286 9 1 0 -1.404782 0.126360 1.517378 10 1 0 -1.098861 1.307185 -1.273165 11 1 0 -1.152944 2.184291 0.328066 12 1 0 1.356115 1.199994 -1.258144 13 1 0 1.540019 -2.180099 0.380066 14 1 0 1.320484 -1.368452 -1.232513 15 1 0 -2.260314 -1.830184 -0.133001 16 1 0 -1.194793 -1.141179 -1.210897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5019278 3.3083463 2.1962990 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 223.8697403409 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= 7.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 0.000258 0.000595 -0.024814 Ang= 2.84 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=4724077. 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) = -231.564996858 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045919562 0.035274346 0.012640006 2 6 -0.018485868 -0.000814031 -0.009550814 3 6 -0.016251230 -0.026503939 -0.003009753 4 6 0.069151547 -0.022548867 -0.000644274 5 6 -0.000834703 0.023474823 -0.005534218 6 6 -0.044187128 -0.046965116 -0.014154604 7 1 -0.000142767 -0.000662708 -0.000632870 8 1 -0.006648149 -0.002421519 0.001193034 9 1 0.009276861 0.013427957 0.006364959 10 1 0.002164907 0.001830884 0.002820553 11 1 0.001495999 -0.001627231 -0.000831333 12 1 -0.001670232 -0.001690042 0.001701970 13 1 0.007026376 0.011771680 0.000753327 14 1 0.003022302 0.004587953 -0.000152790 15 1 -0.045940681 0.018625477 0.001859362 16 1 -0.003896795 -0.005759667 0.007177444 ------------------------------------------------------------------- Cartesian Forces: Max 0.069151547 RMS 0.019537624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036335830 RMS 0.007167950 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 --- -0.13255 0.00315 0.00727 0.01831 0.02013 Eigenvalues --- 0.02342 0.03335 0.03730 0.05271 0.05602 Eigenvalues --- 0.05992 0.06337 0.06701 0.07022 0.07263 Eigenvalues --- 0.07552 0.07759 0.07961 0.08124 0.09583 Eigenvalues --- 0.10083 0.12815 0.14426 0.15730 0.15818 Eigenvalues --- 0.16988 0.19710 0.27806 0.36005 0.36030 Eigenvalues --- 0.36030 0.36033 0.36058 0.36059 0.36062 Eigenvalues --- 0.36171 0.36372 0.36985 0.39783 0.41552 Eigenvalues --- 0.43256 0.506301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A25 D17 D33 1 0.71139 -0.39130 -0.18878 -0.17428 0.15121 D20 D31 A18 D34 R13 1 -0.15119 0.13210 0.13089 0.12734 -0.12161 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05501 -0.10392 -0.05356 -0.13255 2 R2 -0.47628 0.71139 -0.03414 0.00315 3 R3 0.00149 -0.00083 0.00894 0.00727 4 R4 0.00153 -0.00075 -0.00801 0.01831 5 R5 -0.07205 0.06690 -0.00525 0.02013 6 R6 -0.00119 -0.01794 0.00264 0.02342 7 R7 0.49676 -0.39130 -0.00402 0.03335 8 R8 -0.00469 0.00094 0.00111 0.03730 9 R9 -0.00354 0.00145 -0.00099 0.05271 10 R10 -0.06123 0.06617 -0.00363 0.05602 11 R11 -0.00257 0.01312 0.00116 0.05992 12 R12 0.00000 0.00483 -0.00041 0.06337 13 R13 0.04414 -0.12161 -0.00132 0.06701 14 R14 -0.00113 -0.02365 -0.00147 0.07022 15 R15 0.00091 0.00243 0.00394 0.07263 16 R16 0.00186 0.00204 -0.00076 0.07552 17 A1 0.12068 -0.07679 0.00006 0.07759 18 A2 -0.03918 0.03025 -0.00172 0.07961 19 A3 -0.02041 0.02028 -0.00421 0.08124 20 A4 0.02663 -0.02562 -0.00039 0.09583 21 A5 -0.01777 -0.02153 -0.00459 0.10083 22 A6 -0.01418 0.01944 0.00380 0.12815 23 A7 -0.00358 0.05685 0.00199 0.14426 24 A8 -0.01112 -0.01456 0.00050 0.15730 25 A9 0.01069 -0.03812 -0.00096 0.15818 26 A10 -0.06760 0.05685 0.00342 0.16988 27 A11 0.03117 -0.02357 0.01125 0.19710 28 A12 0.00363 -0.02018 0.00106 0.27806 29 A13 -0.02283 0.06108 0.00025 0.36005 30 A14 -0.04442 0.03227 0.00000 0.36030 31 A15 0.01559 -0.01323 -0.00029 0.36030 32 A16 -0.06860 0.08694 -0.00085 0.36033 33 A17 0.10325 0.00291 0.00005 0.36058 34 A18 -0.20753 0.13089 -0.00083 0.36059 35 A19 0.06442 -0.08773 -0.00060 0.36062 36 A20 0.05476 -0.00886 0.00054 0.36171 37 A21 -0.05123 -0.05287 -0.00023 0.36372 38 A22 0.00709 0.07840 0.00264 0.36985 39 A23 0.01039 -0.05220 -0.00326 0.39783 40 A24 -0.02062 -0.02245 -0.00023 0.41552 41 A25 0.11187 -0.18878 -0.00053 0.43256 42 A26 -0.00740 0.01868 0.00583 0.50630 43 A27 0.02820 0.01052 0.000001000.00000 44 A28 -0.02431 0.03421 0.000001000.00000 45 A29 -0.04079 0.05496 0.000001000.00000 46 A30 -0.01590 0.00834 0.000001000.00000 47 D1 -0.00511 -0.01462 0.000001000.00000 48 D2 0.01828 -0.03488 0.000001000.00000 49 D3 0.08846 -0.08267 0.000001000.00000 50 D4 0.11185 -0.10293 0.000001000.00000 51 D5 -0.04796 0.04872 0.000001000.00000 52 D6 -0.02457 0.02846 0.000001000.00000 53 D7 -0.00099 -0.00450 0.000001000.00000 54 D8 -0.00333 0.00465 0.000001000.00000 55 D9 0.00832 -0.01297 0.000001000.00000 56 D10 -0.00773 -0.00326 0.000001000.00000 57 D11 -0.01007 0.00588 0.000001000.00000 58 D12 0.00158 -0.01173 0.000001000.00000 59 D13 0.00525 -0.00942 0.000001000.00000 60 D14 0.00291 -0.00028 0.000001000.00000 61 D15 0.01457 -0.01789 0.000001000.00000 62 D16 0.10182 -0.07209 0.000001000.00000 63 D17 0.16432 -0.17428 0.000001000.00000 64 D18 0.01063 -0.00151 0.000001000.00000 65 D19 0.07591 -0.04900 0.000001000.00000 66 D20 0.13840 -0.15119 0.000001000.00000 67 D21 -0.01529 0.02158 0.000001000.00000 68 D22 0.00647 0.01787 0.000001000.00000 69 D23 -0.21249 0.03156 0.000001000.00000 70 D24 0.10561 -0.02933 0.000001000.00000 71 D25 0.01207 0.02296 0.000001000.00000 72 D26 -0.20689 0.03665 0.000001000.00000 73 D27 0.11121 -0.02424 0.000001000.00000 74 D28 0.00685 0.03475 0.000001000.00000 75 D29 -0.21211 0.04844 0.000001000.00000 76 D30 0.10599 -0.01244 0.000001000.00000 77 D31 -0.08759 0.13210 0.000001000.00000 78 D32 -0.06317 0.10823 0.000001000.00000 79 D33 0.12196 0.15121 0.000001000.00000 80 D34 0.14638 0.12734 0.000001000.00000 81 D35 0.18245 -0.05580 0.000001000.00000 82 D36 0.20687 -0.07966 0.000001000.00000 83 D37 -0.00261 0.00787 0.000001000.00000 84 D38 0.04564 -0.06871 0.000001000.00000 85 D39 -0.08774 0.08800 0.000001000.00000 86 D40 -0.02357 0.02781 0.000001000.00000 87 D41 0.02469 -0.04878 0.000001000.00000 88 D42 -0.10869 0.10793 0.000001000.00000 RFO step: Lambda0=1.893682480D-02 Lambda=-3.55622578D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.05190915 RMS(Int)= 0.00487968 Iteration 2 RMS(Cart)= 0.00368852 RMS(Int)= 0.00241354 Iteration 3 RMS(Cart)= 0.00003398 RMS(Int)= 0.00241330 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00241330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67565 0.01066 0.00000 -0.01840 -0.01845 2.65720 R2 4.06907 -0.03634 0.00000 0.13377 0.13353 4.20260 R3 2.02842 -0.00036 0.00000 -0.00078 -0.00078 2.02765 R4 2.03296 -0.00062 0.00000 -0.00109 -0.00109 2.03187 R5 2.51613 -0.00131 0.00000 0.02902 0.02758 2.54371 R6 2.02621 0.00376 0.00000 0.00134 0.00134 2.02756 R7 5.11297 0.01330 0.00000 -0.17524 -0.17500 4.93797 R8 2.02758 -0.00023 0.00000 0.00061 0.00061 2.02819 R9 2.03281 -0.00041 0.00000 -0.00104 -0.00104 2.03177 R10 2.54618 -0.00636 0.00000 0.00465 0.00613 2.55231 R11 2.04223 -0.00136 0.00000 -0.00326 -0.00326 2.03897 R12 2.06022 -0.00167 0.00000 -0.00928 -0.00928 2.05094 R13 2.68533 0.00958 0.00000 -0.02352 -0.02357 2.66176 R14 2.02668 0.00466 0.00000 -0.00071 -0.00071 2.02597 R15 2.02840 -0.00026 0.00000 0.00039 0.00039 2.02879 R16 2.03121 -0.00094 0.00000 -0.00126 -0.00126 2.02996 A1 1.71820 0.00854 0.00000 0.01204 0.01132 1.72952 A2 2.06934 -0.00147 0.00000 0.00355 0.00319 2.07253 A3 2.04914 -0.00090 0.00000 0.01229 0.01279 2.06193 A4 1.77522 -0.00179 0.00000 -0.02107 -0.02075 1.75447 A5 1.72810 -0.00258 0.00000 -0.02804 -0.02793 1.70017 A6 2.01847 -0.00005 0.00000 0.00478 0.00406 2.02253 A7 2.20417 -0.00754 0.00000 0.00857 0.00704 2.21121 A8 2.01829 0.00248 0.00000 -0.00436 -0.00362 2.01467 A9 2.04470 0.00443 0.00000 -0.00601 -0.00531 2.03939 A10 1.55237 -0.00272 0.00000 0.03074 0.03052 1.58289 A11 2.10031 0.00070 0.00000 -0.00771 -0.00741 2.09290 A12 2.10208 0.00278 0.00000 0.00841 0.00798 2.11006 A13 1.86904 -0.00164 0.00000 0.01837 0.01842 1.88746 A14 1.62524 -0.00674 0.00000 -0.04701 -0.04693 1.57831 A15 2.01835 0.00077 0.00000 -0.00148 -0.00134 2.01701 A16 1.55927 0.00252 0.00000 0.07055 0.06871 1.62798 A17 2.39108 -0.01311 0.00000 -0.13656 -0.14008 2.25100 A18 1.34884 -0.00688 0.00000 0.04671 0.04952 1.39836 A19 2.23524 0.00477 0.00000 -0.01727 -0.02956 2.20568 A20 2.00271 -0.00116 0.00000 0.01797 0.01506 2.01776 A21 1.74802 0.01014 0.00000 0.06180 0.07189 1.81991 A22 2.17909 -0.00888 0.00000 -0.00740 -0.00519 2.17391 A23 2.07823 0.00390 0.00000 -0.00537 -0.00622 2.07201 A24 2.01376 0.00443 0.00000 0.00908 0.00752 2.02129 A25 1.78652 0.00879 0.00000 -0.02912 -0.02977 1.75676 A26 1.69733 -0.00321 0.00000 -0.02139 -0.01958 1.67775 A27 1.78487 -0.00106 0.00000 -0.00373 -0.00467 1.78021 A28 2.04408 -0.00096 0.00000 0.00849 0.00733 2.05140 A29 2.03221 -0.00120 0.00000 0.02565 0.02585 2.05806 A30 2.03286 -0.00064 0.00000 -0.00155 -0.00215 2.03071 D1 1.47493 -0.00297 0.00000 -0.04381 -0.04394 1.43099 D2 -1.46867 0.00028 0.00000 -0.03192 -0.03195 -1.50061 D3 -2.91753 -0.00027 0.00000 -0.06014 -0.06046 -2.97799 D4 0.42206 0.00298 0.00000 -0.04825 -0.04847 0.37359 D5 -0.35411 -0.00462 0.00000 -0.02169 -0.02166 -0.37577 D6 2.98548 -0.00137 0.00000 -0.00980 -0.00967 2.97581 D7 0.02615 -0.00007 0.00000 -0.01665 -0.01709 0.00906 D8 -2.06624 -0.00040 0.00000 -0.01074 -0.01141 -2.07765 D9 2.13687 0.00159 0.00000 -0.00125 -0.00189 2.13499 D10 -2.09672 -0.00082 0.00000 -0.01810 -0.01790 -2.11461 D11 2.09408 -0.00115 0.00000 -0.01219 -0.01222 2.08186 D12 0.01401 0.00084 0.00000 -0.00270 -0.00269 0.01131 D13 2.11446 0.00059 0.00000 -0.00791 -0.00814 2.10632 D14 0.02207 0.00026 0.00000 -0.00199 -0.00246 0.01961 D15 -2.05800 0.00225 0.00000 0.00749 0.00706 -2.05094 D16 -1.40286 0.00961 0.00000 0.04900 0.04898 -1.35388 D17 2.97350 0.01308 0.00000 0.01001 0.01004 2.98354 D18 0.22025 0.00022 0.00000 0.01263 0.01266 0.23291 D19 1.53809 0.00609 0.00000 0.03715 0.03704 1.57512 D20 -0.36874 0.00956 0.00000 -0.00184 -0.00191 -0.37064 D21 -3.12198 -0.00329 0.00000 0.00078 0.00071 -3.12127 D22 0.00625 -0.00066 0.00000 -0.02235 -0.02221 -0.01596 D23 -2.66589 0.00863 0.00000 0.14129 0.13426 -2.53163 D24 2.02349 -0.00167 0.00000 -0.02748 -0.02474 1.99876 D25 2.12726 -0.00114 0.00000 -0.01670 -0.01524 2.11202 D26 -0.54488 0.00815 0.00000 0.14693 0.14123 -0.40365 D27 -2.13868 -0.00215 0.00000 -0.02184 -0.01776 -2.15644 D28 -2.09564 -0.00323 0.00000 -0.03188 -0.03055 -2.12619 D29 1.51541 0.00606 0.00000 0.13175 0.12592 1.64133 D30 -0.07839 -0.00424 0.00000 -0.03702 -0.03307 -0.11147 D31 1.31329 -0.00934 0.00000 -0.00276 -0.00082 1.31247 D32 -1.65371 -0.00583 0.00000 0.02270 0.02412 -1.62959 D33 -2.23101 -0.02472 0.00000 -0.19679 -0.19939 -2.43040 D34 1.08517 -0.02121 0.00000 -0.17133 -0.17444 0.91073 D35 -0.00717 -0.00307 0.00000 -0.08599 -0.08728 -0.09445 D36 -2.97418 0.00043 0.00000 -0.06053 -0.06234 -3.03651 D37 -1.44190 0.00518 0.00000 0.07067 0.06801 -1.37390 D38 0.38919 0.00622 0.00000 0.03137 0.03013 0.41932 D39 2.91094 0.00156 0.00000 0.08220 0.08161 2.99255 D40 1.53086 0.00180 0.00000 0.04482 0.04252 1.57338 D41 -2.92123 0.00284 0.00000 0.00552 0.00465 -2.91659 D42 -0.39948 -0.00181 0.00000 0.05635 0.05613 -0.34336 Item Value Threshold Converged? Maximum Force 0.036336 0.000450 NO RMS Force 0.007168 0.000300 NO Maximum Displacement 0.312270 0.001800 NO RMS Displacement 0.052177 0.001200 NO Predicted change in Energy=-1.006030D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767960 -0.146037 -1.791604 2 6 0 -1.592597 0.629277 -2.625910 3 6 0 -1.391609 0.899318 -3.929212 4 6 0 0.407045 2.691884 -3.313059 5 6 0 0.254767 2.500634 -1.984743 6 6 0 0.753881 1.391118 -1.274918 7 1 0 -1.123059 -0.406855 -0.813252 8 1 0 -2.348948 1.200968 -2.123622 9 1 0 -0.430540 3.127535 -1.449261 10 1 0 1.591987 0.868687 -1.695923 11 1 0 0.694893 1.412137 -0.202539 12 1 0 -0.100902 -0.852220 -2.252516 13 1 0 -2.161572 1.381218 -4.500917 14 1 0 -0.662914 0.352676 -4.500321 15 1 0 0.629189 3.626851 -3.803645 16 1 0 1.033629 1.966862 -3.822600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406131 0.000000 3 C 2.459893 1.346073 0.000000 4 C 3.427720 2.953826 2.613063 0.000000 5 C 2.843966 2.706626 3.009274 1.350626 0.000000 6 C 2.223918 2.812746 3.448228 2.442603 1.408543 7 H 1.072984 2.140039 3.389309 4.265260 3.424075 8 H 2.103374 1.072936 2.065828 3.351581 2.913374 9 H 3.308675 2.996026 3.469692 2.089278 1.072096 10 H 2.570636 3.326224 3.726978 2.709845 2.129513 11 H 2.663264 3.423187 4.301694 3.375789 2.134195 12 H 1.075221 2.135277 2.746839 3.734091 3.382282 13 H 3.408085 2.098761 1.073274 3.118758 3.663731 14 H 2.756247 2.110506 1.075165 2.833072 3.432783 15 H 4.498335 3.912651 3.396885 1.078974 2.171857 16 H 3.440205 3.180922 2.651943 1.085309 2.066219 6 7 8 9 10 6 C 0.000000 7 H 2.639839 0.000000 8 H 3.222423 2.409351 0.000000 9 H 2.109122 3.657323 2.801199 0.000000 10 H 1.073592 3.126914 3.977977 3.042014 0.000000 11 H 1.074206 2.643228 3.605569 2.400731 1.824914 12 H 2.592087 1.820614 3.047278 4.073369 2.477335 13 H 4.348223 4.227835 2.391471 3.919018 4.713797 14 H 3.672723 3.792506 3.034965 4.130716 3.635312 15 H 3.377649 5.318234 4.192456 2.629727 3.602352 16 H 2.626866 4.397956 3.861988 3.020545 2.457744 11 12 13 14 15 11 H 0.000000 12 H 3.156423 0.000000 13 H 5.161047 3.780201 0.000000 14 H 4.630014 2.611563 1.817657 0.000000 15 H 4.228149 4.795947 3.649302 3.588190 0.000000 16 H 3.677949 3.420461 3.318495 2.437860 1.708653 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 1.109285 1.230992 -0.200966 2 6 0 1.344138 -0.005230 0.426573 3 6 0 1.332384 -1.218361 -0.156597 4 6 0 -1.280664 -1.225804 -0.161393 5 6 0 -1.362402 -0.020215 0.441986 6 6 0 -1.114537 1.210899 -0.195912 7 1 0 1.298363 2.132901 0.348674 8 1 0 1.352109 0.016715 1.499255 9 1 0 -1.449070 0.016518 1.509942 10 1 0 -1.231926 1.249831 -1.262357 11 1 0 -1.344771 2.111578 0.342314 12 1 0 1.245030 1.293055 -1.265776 13 1 0 1.668044 -2.078533 0.390537 14 1 0 1.342708 -1.316396 -1.227233 15 1 0 -1.957169 -2.055613 -0.027449 16 1 0 -1.092546 -1.203745 -1.230048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4693358 3.3215079 2.1910238 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 223.5707934117 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= 7.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999293 0.000543 -0.001955 -0.037550 Ang= 4.31 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=4724048. 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) = -231.573401660 A.U. after 13 cycles NFock= 13 Conv=0.75D-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 0.035869150 0.028406409 0.007986033 2 6 -0.013789342 -0.001329957 -0.011115692 3 6 -0.010832788 -0.019926801 0.004580188 4 6 0.055993874 -0.013944575 -0.001279440 5 6 0.000148553 0.017575250 -0.002491580 6 6 -0.035427529 -0.035368653 -0.013748113 7 1 0.000525373 -0.000295129 -0.000294130 8 1 -0.006101570 -0.002069703 0.000121669 9 1 0.006583017 0.011236452 0.004435371 10 1 0.000787045 0.000125153 0.002286073 11 1 0.000096311 -0.001753688 -0.000893745 12 1 -0.000785841 -0.000998749 0.001607335 13 1 0.006245137 0.010447437 0.001229966 14 1 0.001937156 0.002977272 0.000967679 15 1 -0.038637112 0.008403830 0.001984269 16 1 -0.002611434 -0.003484548 0.004624116 ------------------------------------------------------------------- Cartesian Forces: Max 0.055993874 RMS 0.015387965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029577633 RMS 0.005993232 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 --- -0.11497 0.00226 0.00747 0.01831 0.02025 Eigenvalues --- 0.02429 0.03406 0.03797 0.05329 0.05684 Eigenvalues --- 0.05895 0.06447 0.06590 0.06970 0.07286 Eigenvalues --- 0.07663 0.07771 0.07942 0.08069 0.09342 Eigenvalues --- 0.09821 0.12306 0.14259 0.15696 0.15747 Eigenvalues --- 0.17100 0.19792 0.27940 0.36006 0.36030 Eigenvalues --- 0.36031 0.36033 0.36058 0.36059 0.36062 Eigenvalues --- 0.36171 0.36373 0.37017 0.39858 0.41640 Eigenvalues --- 0.43409 0.505791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D33 D34 A25 1 0.70132 -0.35555 0.23627 0.20444 -0.18358 D17 D20 D31 R13 A18 1 -0.17750 -0.15439 0.13523 -0.11800 0.11545 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05388 -0.10348 -0.04754 -0.11497 2 R2 -0.49273 0.70132 -0.02483 0.00226 3 R3 0.00181 -0.00103 0.00532 0.00747 4 R4 0.00172 -0.00096 -0.00434 0.01831 5 R5 -0.06571 0.05030 -0.00295 0.02025 6 R6 -0.00093 -0.01700 0.00056 0.02429 7 R7 0.50623 -0.35555 -0.00202 0.03406 8 R8 -0.00476 0.00017 0.00089 0.03797 9 R9 -0.00382 0.00105 -0.00095 0.05329 10 R10 -0.06934 0.06740 -0.00145 0.05684 11 R11 -0.00324 0.01397 0.00094 0.05895 12 R12 -0.00165 0.00787 0.00155 0.06447 13 R13 0.04947 -0.11800 -0.00023 0.06590 14 R14 -0.00112 -0.02068 -0.00275 0.06970 15 R15 0.00134 0.00207 0.00175 0.07286 16 R16 0.00210 0.00167 -0.00029 0.07663 17 A1 0.13719 -0.08659 -0.00102 0.07771 18 A2 -0.03636 0.03109 -0.00042 0.07942 19 A3 -0.02413 0.01680 -0.00346 0.08069 20 A4 0.02643 -0.02254 -0.00092 0.09342 21 A5 -0.02580 -0.01584 0.00291 0.09821 22 A6 -0.01314 0.01816 0.00099 0.12306 23 A7 -0.00595 0.04679 0.00148 0.14259 24 A8 -0.00970 -0.00809 0.00032 0.15696 25 A9 0.01156 -0.03442 -0.00082 0.15747 26 A10 -0.07918 0.04936 0.00496 0.17100 27 A11 0.03327 -0.02476 0.00836 0.19792 28 A12 0.00719 -0.02292 -0.00359 0.27940 29 A13 -0.02541 0.05732 -0.00034 0.36006 30 A14 -0.04116 0.04676 -0.00004 0.36030 31 A15 0.01463 -0.01087 -0.00045 0.36031 32 A16 -0.02647 0.07129 -0.00067 0.36033 33 A17 0.11040 0.05128 0.00005 0.36058 34 A18 -0.11775 0.11545 -0.00076 0.36059 35 A19 0.06949 -0.07270 -0.00061 0.36062 36 A20 0.07257 -0.02390 0.00023 0.36171 37 A21 -0.15768 -0.06939 -0.00051 0.36373 38 A22 -0.00250 0.07610 0.00401 0.37017 39 A23 0.01737 -0.04966 0.00104 0.39858 40 A24 -0.03305 -0.02077 0.00219 0.41640 41 A25 0.13271 -0.18358 -0.00605 0.43409 42 A26 -0.02602 0.02008 0.00342 0.50579 43 A27 0.03450 0.00954 0.000001000.00000 44 A28 -0.01976 0.03261 0.000001000.00000 45 A29 -0.04580 0.04585 0.000001000.00000 46 A30 -0.01375 0.00830 0.000001000.00000 47 D1 -0.00784 -0.00195 0.000001000.00000 48 D2 0.01452 -0.02187 0.000001000.00000 49 D3 0.09700 -0.07233 0.000001000.00000 50 D4 0.11936 -0.09225 0.000001000.00000 51 D5 -0.05129 0.06265 0.000001000.00000 52 D6 -0.02894 0.04273 0.000001000.00000 53 D7 0.00417 0.00397 0.000001000.00000 54 D8 0.00146 0.00664 0.000001000.00000 55 D9 0.01550 -0.01039 0.000001000.00000 56 D10 -0.00874 0.00526 0.000001000.00000 57 D11 -0.01145 0.00792 0.000001000.00000 58 D12 0.00258 -0.00911 0.000001000.00000 59 D13 0.00572 -0.00374 0.000001000.00000 60 D14 0.00301 -0.00108 0.000001000.00000 61 D15 0.01704 -0.01811 0.000001000.00000 62 D16 0.10144 -0.08513 0.000001000.00000 63 D17 0.17275 -0.17750 0.000001000.00000 64 D18 0.00622 -0.00158 0.000001000.00000 65 D19 0.07654 -0.06202 0.000001000.00000 66 D20 0.14785 -0.15439 0.000001000.00000 67 D21 -0.01868 0.02153 0.000001000.00000 68 D22 0.02466 0.02177 0.000001000.00000 69 D23 -0.19406 -0.01600 0.000001000.00000 70 D24 0.10501 -0.01654 0.000001000.00000 71 D25 0.02370 0.02711 0.000001000.00000 72 D26 -0.19502 -0.01066 0.000001000.00000 73 D27 0.10405 -0.01121 0.000001000.00000 74 D28 0.01950 0.04304 0.000001000.00000 75 D29 -0.19922 0.00527 0.000001000.00000 76 D30 0.09985 0.00472 0.000001000.00000 77 D31 -0.15406 0.13523 0.000001000.00000 78 D32 -0.03819 0.10340 0.000001000.00000 79 D33 0.07966 0.23627 0.000001000.00000 80 D34 0.19552 0.20444 0.000001000.00000 81 D35 -0.00931 -0.02729 0.000001000.00000 82 D36 0.10655 -0.05912 0.000001000.00000 83 D37 0.05961 -0.01534 0.000001000.00000 84 D38 0.09962 -0.08765 0.000001000.00000 85 D39 -0.04754 0.07116 0.000001000.00000 86 D40 -0.04812 0.01226 0.000001000.00000 87 D41 -0.00811 -0.06006 0.000001000.00000 88 D42 -0.15527 0.09875 0.000001000.00000 RFO step: Lambda0=1.711092660D-02 Lambda=-2.51400818D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.04486721 RMS(Int)= 0.00252181 Iteration 2 RMS(Cart)= 0.00219248 RMS(Int)= 0.00116038 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00116034 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00116034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65720 0.00622 0.00000 -0.02748 -0.02771 2.62949 R2 4.20260 -0.02958 0.00000 0.14981 0.14949 4.35209 R3 2.02765 -0.00037 0.00000 -0.00113 -0.00113 2.02652 R4 2.03187 -0.00052 0.00000 -0.00130 -0.00130 2.03057 R5 2.54371 -0.00787 0.00000 0.00679 0.00618 2.54989 R6 2.02756 0.00326 0.00000 0.00133 0.00133 2.02889 R7 4.93797 0.00758 0.00000 -0.18772 -0.18740 4.75057 R8 2.02819 -0.00044 0.00000 -0.00048 -0.00048 2.02772 R9 2.03177 -0.00071 0.00000 -0.00202 -0.00202 2.02974 R10 2.55231 -0.00478 0.00000 0.01029 0.01096 2.56327 R11 2.03897 -0.00157 0.00000 -0.00274 -0.00274 2.03622 R12 2.05094 -0.00135 0.00000 -0.00631 -0.00631 2.04463 R13 2.66176 0.00577 0.00000 -0.03027 -0.03014 2.63162 R14 2.02597 0.00458 0.00000 0.00178 0.00178 2.02775 R15 2.02879 -0.00034 0.00000 -0.00005 -0.00005 2.02874 R16 2.02996 -0.00093 0.00000 -0.00174 -0.00174 2.02821 A1 1.72952 0.00646 0.00000 -0.00029 -0.00079 1.72873 A2 2.07253 -0.00112 0.00000 0.00652 0.00620 2.07874 A3 2.06193 0.00002 0.00000 0.01612 0.01588 2.07782 A4 1.75447 -0.00166 0.00000 -0.02217 -0.02187 1.73259 A5 1.70017 -0.00250 0.00000 -0.03163 -0.03144 1.66874 A6 2.02253 -0.00017 0.00000 0.00549 0.00454 2.02707 A7 2.21121 -0.00842 0.00000 -0.00583 -0.00677 2.20444 A8 2.01467 0.00383 0.00000 0.00760 0.00803 2.02270 A9 2.03939 0.00402 0.00000 -0.00434 -0.00394 2.03545 A10 1.58289 0.00031 0.00000 0.04008 0.04029 1.62318 A11 2.09290 0.00071 0.00000 -0.00681 -0.00696 2.08594 A12 2.11006 0.00144 0.00000 -0.00139 -0.00139 2.10867 A13 1.88746 -0.00316 0.00000 0.00575 0.00555 1.89301 A14 1.57831 -0.00580 0.00000 -0.03146 -0.03146 1.54685 A15 2.01701 0.00111 0.00000 0.00217 0.00213 2.01914 A16 1.62798 0.00075 0.00000 0.05580 0.05506 1.68304 A17 2.25100 -0.01165 0.00000 -0.11616 -0.11832 2.13267 A18 1.39836 -0.00435 0.00000 0.04707 0.04785 1.44621 A19 2.20568 0.00328 0.00000 -0.02564 -0.03094 2.17474 A20 2.01776 0.00015 0.00000 0.01350 0.01131 2.02908 A21 1.81991 0.00799 0.00000 0.04759 0.05273 1.87263 A22 2.17391 -0.01001 0.00000 -0.01247 -0.01133 2.16257 A23 2.07201 0.00439 0.00000 -0.00390 -0.00449 2.06752 A24 2.02129 0.00495 0.00000 0.01164 0.01079 2.03208 A25 1.75676 0.00784 0.00000 -0.03113 -0.03093 1.72583 A26 1.67775 -0.00361 0.00000 -0.02726 -0.02655 1.65120 A27 1.78021 -0.00207 0.00000 -0.01335 -0.01350 1.76671 A28 2.05140 -0.00020 0.00000 0.01515 0.01392 2.06532 A29 2.05806 -0.00079 0.00000 0.02311 0.02238 2.08044 A30 2.03071 -0.00030 0.00000 0.00135 0.00038 2.03109 D1 1.43099 -0.00245 0.00000 -0.04057 -0.04075 1.39024 D2 -1.50061 0.00023 0.00000 -0.02537 -0.02547 -1.52609 D3 -2.97799 -0.00077 0.00000 -0.06492 -0.06521 -3.04320 D4 0.37359 0.00192 0.00000 -0.04972 -0.04993 0.32366 D5 -0.37577 -0.00332 0.00000 -0.00808 -0.00791 -0.38368 D6 2.97581 -0.00064 0.00000 0.00712 0.00737 2.98318 D7 0.00906 -0.00042 0.00000 -0.01502 -0.01497 -0.00591 D8 -2.07765 -0.00102 0.00000 -0.01611 -0.01634 -2.09399 D9 2.13499 0.00087 0.00000 -0.00615 -0.00626 2.12873 D10 -2.11461 -0.00078 0.00000 -0.01513 -0.01483 -2.12944 D11 2.08186 -0.00137 0.00000 -0.01622 -0.01620 2.06566 D12 0.01131 0.00051 0.00000 -0.00626 -0.00612 0.00519 D13 2.10632 0.00051 0.00000 -0.00654 -0.00659 2.09973 D14 0.01961 -0.00008 0.00000 -0.00763 -0.00796 0.01165 D15 -2.05094 0.00180 0.00000 0.00233 0.00212 -2.04881 D16 -1.35388 0.00745 0.00000 0.03647 0.03638 -1.31750 D17 2.98354 0.01081 0.00000 0.00636 0.00628 2.98982 D18 0.23291 0.00091 0.00000 0.02377 0.02375 0.25667 D19 1.57512 0.00469 0.00000 0.02233 0.02226 1.59738 D20 -0.37064 0.00805 0.00000 -0.00778 -0.00784 -0.37849 D21 -3.12127 -0.00185 0.00000 0.00963 0.00963 -3.11164 D22 -0.01596 -0.00120 0.00000 -0.01974 -0.02017 -0.03613 D23 -2.53163 0.00608 0.00000 0.08552 0.08225 -2.44938 D24 1.99876 -0.00109 0.00000 -0.01620 -0.01453 1.98423 D25 2.11202 -0.00100 0.00000 -0.01003 -0.00976 2.10227 D26 -0.40365 0.00627 0.00000 0.09524 0.09266 -0.31098 D27 -2.15644 -0.00090 0.00000 -0.00648 -0.00412 -2.16056 D28 -2.12619 -0.00254 0.00000 -0.01841 -0.01814 -2.14433 D29 1.64133 0.00474 0.00000 0.08686 0.08428 1.72560 D30 -0.11147 -0.00243 0.00000 -0.01486 -0.01251 -0.12397 D31 1.31247 -0.00727 0.00000 0.00813 0.00898 1.32145 D32 -1.62959 -0.00378 0.00000 0.03599 0.03643 -1.59316 D33 -2.43040 -0.02229 0.00000 -0.14327 -0.14347 -2.57387 D34 0.91073 -0.01880 0.00000 -0.11542 -0.11601 0.79471 D35 -0.09445 -0.00279 0.00000 -0.07037 -0.07097 -0.16542 D36 -3.03651 0.00070 0.00000 -0.04252 -0.04351 -3.08003 D37 -1.37390 0.00417 0.00000 0.05212 0.05120 -1.32270 D38 0.41932 0.00441 0.00000 0.00698 0.00634 0.42566 D39 2.99255 0.00201 0.00000 0.07870 0.07873 3.07128 D40 1.57338 0.00077 0.00000 0.02348 0.02273 1.59611 D41 -2.91659 0.00102 0.00000 -0.02166 -0.02213 -2.93871 D42 -0.34336 -0.00139 0.00000 0.05007 0.05027 -0.29309 Item Value Threshold Converged? Maximum Force 0.029578 0.000450 NO RMS Force 0.005993 0.000300 NO Maximum Displacement 0.264438 0.001800 NO RMS Displacement 0.045217 0.001200 NO Predicted change in Energy=-4.464387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794451 -0.157409 -1.810904 2 6 0 -1.603523 0.623908 -2.630130 3 6 0 -1.366314 0.939463 -3.920436 4 6 0 0.396056 2.628933 -3.320931 5 6 0 0.280910 2.497798 -1.975778 6 6 0 0.788202 1.420264 -1.254048 7 1 0 -1.138532 -0.411518 -0.827518 8 1 0 -2.376807 1.178914 -2.133435 9 1 0 -0.401840 3.141908 -1.455793 10 1 0 1.609749 0.869199 -1.671092 11 1 0 0.711411 1.424425 -0.183523 12 1 0 -0.103151 -0.844726 -2.262922 13 1 0 -2.128523 1.432098 -4.492907 14 1 0 -0.626606 0.408148 -4.489837 15 1 0 0.489254 3.569514 -3.838302 16 1 0 1.049455 1.923136 -3.816489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391468 0.000000 3 C 2.445461 1.349345 0.000000 4 C 3.385437 2.914729 2.513894 0.000000 5 C 2.869443 2.736920 2.987215 1.356426 0.000000 6 C 2.303026 2.871956 3.461609 2.426245 1.392594 7 H 1.072386 2.130196 3.382776 4.220949 3.434740 8 H 2.096100 1.073642 2.066835 3.346860 2.971157 9 H 3.341517 3.027116 3.443173 2.092491 1.073038 10 H 2.617947 3.362296 3.731144 2.700312 2.123906 11 H 2.723635 3.462027 4.303097 3.375443 2.132987 12 H 1.074533 2.131395 2.743404 3.665365 3.376747 13 H 3.391079 2.097316 1.073022 3.029759 3.643765 14 H 2.743120 2.111735 1.074095 2.709993 3.392744 15 H 4.432628 3.809986 3.219790 1.077521 2.158930 16 H 3.427976 3.183352 2.610432 1.081970 2.075841 6 7 8 9 10 6 C 0.000000 7 H 2.692519 0.000000 8 H 3.293759 2.401711 0.000000 9 H 2.102607 3.682971 2.865840 0.000000 10 H 1.073563 3.147205 4.025209 3.042704 0.000000 11 H 1.073283 2.684717 3.660536 2.409926 1.824321 12 H 2.634866 1.822105 3.046538 4.078470 2.494359 13 H 4.358628 4.220673 2.385971 3.889594 4.717433 14 H 3.673743 3.787677 3.034784 4.090156 3.627557 15 H 3.374465 5.250060 4.103151 2.579389 3.639232 16 H 2.624355 4.378566 3.889191 3.027301 2.455085 11 12 13 14 15 11 H 0.000000 12 H 3.183780 0.000000 13 H 5.161015 3.776095 0.000000 14 H 4.622493 2.608227 1.817756 0.000000 15 H 4.243603 4.724223 3.442355 3.415241 0.000000 16 H 3.682584 3.376852 3.286062 2.357491 1.739214 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 1.073115 1.272458 -0.205597 2 6 0 1.360377 0.063997 0.421528 3 6 0 1.350560 -1.156654 -0.153490 4 6 0 -1.160616 -1.271311 -0.176127 5 6 0 -1.372579 -0.082001 0.440724 6 6 0 -1.226763 1.154019 -0.184024 7 1 0 1.204125 2.186856 0.339128 8 1 0 1.400233 0.090245 1.494109 9 1 0 -1.461124 -0.069185 1.510025 10 1 0 -1.325491 1.199900 -1.252053 11 1 0 -1.476878 2.046777 0.356682 12 1 0 1.164801 1.340568 -1.274042 13 1 0 1.724361 -2.001291 0.392621 14 1 0 1.339233 -1.261308 -1.222414 15 1 0 -1.695837 -2.179765 0.045918 16 1 0 -1.017981 -1.235847 -1.248067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4908849 3.3318250 2.2002136 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 223.9005413301 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= 7.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 -0.000057 -0.001963 -0.025896 Ang= -2.98 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=4724143. 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) = -231.577695352 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023305008 0.019702252 0.005252157 2 6 -0.010986670 -0.004731891 0.001669890 3 6 -0.001962788 -0.007910832 -0.003538958 4 6 0.039954170 -0.009181786 -0.007174416 5 6 0.000703014 0.010646598 0.003110525 6 6 -0.025375361 -0.023049745 -0.010814100 7 1 0.001267932 -0.000101340 0.000307064 8 1 -0.005256719 -0.002222839 0.000172071 9 1 0.005065941 0.008798502 0.002810686 10 1 -0.000461778 -0.001084560 0.001563574 11 1 -0.000658481 -0.001737251 -0.000581377 12 1 0.000196197 -0.000086136 0.001351956 13 1 0.005724315 0.009208486 0.000598965 14 1 0.000651079 0.001165364 0.000467669 15 1 -0.030914733 0.002353257 0.001562348 16 1 -0.001251126 -0.001768079 0.003241945 ------------------------------------------------------------------- Cartesian Forces: Max 0.039954170 RMS 0.010786879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020740394 RMS 0.004556885 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 --- -0.11160 -0.00184 0.00752 0.01825 0.02038 Eigenvalues --- 0.02492 0.03522 0.03906 0.05434 0.05743 Eigenvalues --- 0.05770 0.06392 0.06647 0.06847 0.07259 Eigenvalues --- 0.07692 0.07891 0.07921 0.08152 0.09166 Eigenvalues --- 0.09688 0.11928 0.14332 0.15628 0.15674 Eigenvalues --- 0.17139 0.19859 0.27985 0.36006 0.36030 Eigenvalues --- 0.36031 0.36033 0.36058 0.36060 0.36062 Eigenvalues --- 0.36171 0.36373 0.37021 0.39891 0.41655 Eigenvalues --- 0.43694 0.505371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D33 D34 A25 1 0.69418 -0.35646 0.25431 0.21946 -0.17798 D17 D20 D31 R13 A18 1 -0.17001 -0.14933 0.13457 -0.11696 0.10832 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05416 -0.10513 -0.03242 -0.11160 2 R2 -0.50599 0.69418 -0.02468 -0.00184 3 R3 0.00146 -0.00079 0.00277 0.00752 4 R4 0.00142 -0.00105 -0.00178 0.01825 5 R5 -0.07142 0.06275 -0.00207 0.02038 6 R6 -0.00095 -0.01624 -0.00014 0.02492 7 R7 0.51701 -0.35646 -0.00117 0.03522 8 R8 -0.00540 0.00035 0.00098 0.03906 9 R9 -0.00456 0.00132 -0.00083 0.05434 10 R10 -0.07517 0.07453 0.00022 0.05743 11 R11 -0.00391 0.01392 -0.00097 0.05770 12 R12 -0.00245 0.00836 0.00105 0.06392 13 R13 0.04643 -0.11696 -0.00262 0.06647 14 R14 -0.00113 -0.02008 -0.00219 0.06847 15 R15 0.00114 0.00174 0.00017 0.07259 16 R16 0.00172 0.00185 -0.00055 0.07692 17 A1 0.15288 -0.09390 -0.00114 0.07891 18 A2 -0.03612 0.03096 0.00019 0.07921 19 A3 -0.01832 0.01454 -0.00206 0.08152 20 A4 0.02212 -0.01894 -0.00168 0.09166 21 A5 -0.03874 -0.01519 -0.00262 0.09688 22 A6 -0.01104 0.01515 -0.00032 0.11928 23 A7 -0.00249 0.04437 0.00099 0.14332 24 A8 -0.01230 -0.00865 0.00084 0.15628 25 A9 0.00893 -0.03152 0.00025 0.15674 26 A10 -0.07599 0.04823 0.00408 0.17139 27 A11 0.03581 -0.02515 0.00402 0.19859 28 A12 0.00956 -0.02330 -0.00530 0.27985 29 A13 -0.02354 0.05177 -0.00037 0.36006 30 A14 -0.05706 0.05130 -0.00015 0.36030 31 A15 0.01635 -0.01187 -0.00017 0.36031 32 A16 -0.01660 0.06902 -0.00050 0.36033 33 A17 0.10011 0.06224 0.00005 0.36058 34 A18 -0.12372 0.10832 -0.00036 0.36060 35 A19 0.08048 -0.05805 -0.00026 0.36062 36 A20 0.07376 -0.03053 0.00004 0.36171 37 A21 -0.15597 -0.07068 -0.00021 0.36373 38 A22 -0.00903 0.07587 0.00413 0.37021 39 A23 0.02006 -0.04844 -0.00106 0.39891 40 A24 -0.03274 -0.02023 0.00150 0.41655 41 A25 0.13905 -0.17798 0.00541 0.43694 42 A26 -0.03619 0.01756 0.00258 0.50537 43 A27 0.03259 0.01034 0.000001000.00000 44 A28 -0.01530 0.02813 0.000001000.00000 45 A29 -0.04001 0.04013 0.000001000.00000 46 A30 -0.01152 0.00587 0.000001000.00000 47 D1 -0.02324 -0.00187 0.000001000.00000 48 D2 0.00738 -0.01976 0.000001000.00000 49 D3 0.08684 -0.07299 0.000001000.00000 50 D4 0.11746 -0.09088 0.000001000.00000 51 D5 -0.06428 0.06832 0.000001000.00000 52 D6 -0.03366 0.05043 0.000001000.00000 53 D7 0.00032 0.00627 0.000001000.00000 54 D8 -0.00104 0.00571 0.000001000.00000 55 D9 0.01419 -0.00713 0.000001000.00000 56 D10 -0.01235 0.00634 0.000001000.00000 57 D11 -0.01370 0.00578 0.000001000.00000 58 D12 0.00153 -0.00705 0.000001000.00000 59 D13 0.00384 -0.00198 0.000001000.00000 60 D14 0.00248 -0.00255 0.000001000.00000 61 D15 0.01771 -0.01538 0.000001000.00000 62 D16 0.12564 -0.08528 0.000001000.00000 63 D17 0.19138 -0.17001 0.000001000.00000 64 D18 0.01431 0.00204 0.000001000.00000 65 D19 0.09241 -0.06459 0.000001000.00000 66 D20 0.15814 -0.14933 0.000001000.00000 67 D21 -0.01892 0.02272 0.000001000.00000 68 D22 0.01666 0.01893 0.000001000.00000 69 D23 -0.17151 -0.02418 0.000001000.00000 70 D24 0.08455 -0.01073 0.000001000.00000 71 D25 0.01658 0.02648 0.000001000.00000 72 D26 -0.17159 -0.01663 0.000001000.00000 73 D27 0.08447 -0.00319 0.000001000.00000 74 D28 0.01001 0.03970 0.000001000.00000 75 D29 -0.17816 -0.00340 0.000001000.00000 76 D30 0.07790 0.01004 0.000001000.00000 77 D31 -0.16584 0.13457 0.000001000.00000 78 D32 -0.04626 0.09972 0.000001000.00000 79 D33 0.03921 0.25431 0.000001000.00000 80 D34 0.15878 0.21946 0.000001000.00000 81 D35 -0.02482 -0.01778 0.000001000.00000 82 D36 0.09476 -0.05263 0.000001000.00000 83 D37 0.07517 -0.02017 0.000001000.00000 84 D38 0.10919 -0.09503 0.000001000.00000 85 D39 -0.03889 0.06735 0.000001000.00000 86 D40 -0.03596 0.01034 0.000001000.00000 87 D41 -0.00194 -0.06451 0.000001000.00000 88 D42 -0.15002 0.09786 0.000001000.00000 RFO step: Lambda0=8.732159787D-03 Lambda=-2.61581154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04641090 RMS(Int)= 0.00251304 Iteration 2 RMS(Cart)= 0.00285413 RMS(Int)= 0.00080192 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00080188 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62949 0.00310 0.00000 -0.02811 -0.02816 2.60134 R2 4.35209 -0.02074 0.00000 0.10547 0.10532 4.45741 R3 2.02652 -0.00010 0.00000 -0.00049 -0.00049 2.02603 R4 2.03057 -0.00039 0.00000 -0.00127 -0.00127 2.02930 R5 2.54989 0.00413 0.00000 0.03352 0.03324 2.58313 R6 2.02889 0.00272 0.00000 0.00262 0.00262 2.03150 R7 4.75057 0.00009 0.00000 -0.21170 -0.21156 4.53901 R8 2.02772 -0.00016 0.00000 0.00005 0.00005 2.02776 R9 2.02974 -0.00038 0.00000 -0.00142 -0.00142 2.02833 R10 2.56327 0.00170 0.00000 0.02259 0.02292 2.58619 R11 2.03622 -0.00137 0.00000 -0.00335 -0.00335 2.03287 R12 2.04463 -0.00109 0.00000 -0.00600 -0.00600 2.03862 R13 2.63162 0.00322 0.00000 -0.02826 -0.02825 2.60337 R14 2.02775 0.00342 0.00000 0.00227 0.00227 2.03002 R15 2.02874 -0.00040 0.00000 -0.00070 -0.00070 2.02804 R16 2.02821 -0.00054 0.00000 -0.00117 -0.00117 2.02704 A1 1.72873 0.00333 0.00000 -0.00620 -0.00611 1.72262 A2 2.07874 -0.00049 0.00000 0.01026 0.00988 2.08862 A3 2.07782 0.00078 0.00000 0.01574 0.01504 2.09285 A4 1.73259 -0.00063 0.00000 -0.01560 -0.01549 1.71711 A5 1.66874 -0.00263 0.00000 -0.03884 -0.03873 1.63001 A6 2.02707 -0.00037 0.00000 0.00211 0.00113 2.02820 A7 2.20444 -0.00689 0.00000 -0.01040 -0.01122 2.19322 A8 2.02270 0.00276 0.00000 0.00561 0.00593 2.02863 A9 2.03545 0.00361 0.00000 0.00092 0.00121 2.03665 A10 1.62318 0.00155 0.00000 0.04795 0.04823 1.67141 A11 2.08594 0.00127 0.00000 -0.00093 -0.00059 2.08535 A12 2.10867 0.00072 0.00000 -0.00217 -0.00222 2.10646 A13 1.89301 -0.00437 0.00000 -0.01885 -0.01924 1.87377 A14 1.54685 -0.00376 0.00000 -0.02306 -0.02309 1.52376 A15 2.01914 0.00055 0.00000 -0.00029 -0.00066 2.01848 A16 1.68304 0.00072 0.00000 0.04767 0.04691 1.72996 A17 2.13267 -0.01066 0.00000 -0.12326 -0.12450 2.00817 A18 1.44621 -0.00262 0.00000 0.03879 0.03899 1.48520 A19 2.17474 0.00221 0.00000 -0.01814 -0.02192 2.15282 A20 2.02908 0.00055 0.00000 0.01038 0.00875 2.03782 A21 1.87263 0.00603 0.00000 0.04788 0.05098 1.92362 A22 2.16257 -0.00779 0.00000 -0.01369 -0.01283 2.14975 A23 2.06752 0.00352 0.00000 -0.00213 -0.00263 2.06488 A24 2.03208 0.00365 0.00000 0.01049 0.00981 2.04189 A25 1.72583 0.00670 0.00000 -0.01676 -0.01652 1.70931 A26 1.65120 -0.00373 0.00000 -0.03727 -0.03688 1.61432 A27 1.76671 -0.00259 0.00000 -0.01459 -0.01468 1.75203 A28 2.06532 -0.00001 0.00000 0.01328 0.01231 2.07763 A29 2.08044 -0.00017 0.00000 0.01964 0.01899 2.09943 A30 2.03109 -0.00011 0.00000 -0.00015 -0.00122 2.02986 D1 1.39024 -0.00290 0.00000 -0.05059 -0.05069 1.33955 D2 -1.52609 -0.00066 0.00000 -0.03003 -0.03015 -1.55624 D3 -3.04320 -0.00173 0.00000 -0.06968 -0.06983 -3.11303 D4 0.32366 0.00051 0.00000 -0.04913 -0.04929 0.27437 D5 -0.38368 -0.00202 0.00000 -0.00551 -0.00531 -0.38899 D6 2.98318 0.00023 0.00000 0.01504 0.01523 2.99842 D7 -0.00591 -0.00084 0.00000 -0.01406 -0.01389 -0.01980 D8 -2.09399 -0.00120 0.00000 -0.01626 -0.01633 -2.11032 D9 2.12873 0.00042 0.00000 -0.00325 -0.00342 2.12531 D10 -2.12944 -0.00110 0.00000 -0.01858 -0.01822 -2.14766 D11 2.06566 -0.00147 0.00000 -0.02078 -0.02066 2.04500 D12 0.00519 0.00015 0.00000 -0.00777 -0.00775 -0.00256 D13 2.09973 0.00002 0.00000 -0.00853 -0.00840 2.09133 D14 0.01165 -0.00034 0.00000 -0.01074 -0.01084 0.00081 D15 -2.04881 0.00128 0.00000 0.00228 0.00207 -2.04675 D16 -1.31750 0.00512 0.00000 0.03947 0.03941 -1.27808 D17 2.98982 0.00894 0.00000 0.03151 0.03127 3.02109 D18 0.25667 0.00171 0.00000 0.04109 0.04102 0.29768 D19 1.59738 0.00275 0.00000 0.01930 0.01932 1.61670 D20 -0.37849 0.00657 0.00000 0.01134 0.01117 -0.36732 D21 -3.11164 -0.00066 0.00000 0.02092 0.02092 -3.09072 D22 -0.03613 -0.00130 0.00000 -0.02193 -0.02214 -0.05827 D23 -2.44938 0.00401 0.00000 0.06150 0.05929 -2.39009 D24 1.98423 -0.00098 0.00000 -0.01298 -0.01176 1.97247 D25 2.10227 -0.00046 0.00000 -0.00753 -0.00761 2.09466 D26 -0.31098 0.00485 0.00000 0.07590 0.07382 -0.23716 D27 -2.16056 -0.00013 0.00000 0.00142 0.00278 -2.15778 D28 -2.14433 -0.00185 0.00000 -0.01884 -0.01855 -2.16288 D29 1.72560 0.00346 0.00000 0.06459 0.06288 1.78848 D30 -0.12397 -0.00153 0.00000 -0.00989 -0.00816 -0.13214 D31 1.32145 -0.00522 0.00000 0.00255 0.00293 1.32438 D32 -1.59316 -0.00243 0.00000 0.02954 0.02969 -1.56347 D33 -2.57387 -0.01853 0.00000 -0.14633 -0.14645 -2.72032 D34 0.79471 -0.01574 0.00000 -0.11934 -0.11970 0.67501 D35 -0.16542 -0.00268 0.00000 -0.06468 -0.06497 -0.23039 D36 -3.08003 0.00011 0.00000 -0.03769 -0.03821 -3.11824 D37 -1.32270 0.00292 0.00000 0.04648 0.04601 -1.27669 D38 0.42566 0.00243 0.00000 -0.00317 -0.00355 0.42211 D39 3.07128 0.00179 0.00000 0.06784 0.06792 3.13920 D40 1.59611 0.00020 0.00000 0.01857 0.01815 1.61427 D41 -2.93871 -0.00029 0.00000 -0.03109 -0.03141 -2.97012 D42 -0.29309 -0.00093 0.00000 0.03992 0.04006 -0.25303 Item Value Threshold Converged? Maximum Force 0.020740 0.000450 NO RMS Force 0.004557 0.000300 NO Maximum Displacement 0.270181 0.001800 NO RMS Displacement 0.047885 0.001200 NO Predicted change in Energy=-7.550575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815997 -0.168107 -1.820937 2 6 0 -1.611364 0.617620 -2.624032 3 6 0 -1.328315 0.986507 -3.909456 4 6 0 0.382756 2.571115 -3.334503 5 6 0 0.299360 2.495075 -1.970610 6 6 0 0.807463 1.442122 -1.241896 7 1 0 -1.145198 -0.420661 -0.832353 8 1 0 -2.402535 1.153082 -2.131071 9 1 0 -0.379246 3.156066 -1.464077 10 1 0 1.604567 0.856747 -1.658672 11 1 0 0.718203 1.430958 -0.173012 12 1 0 -0.094798 -0.829018 -2.263934 13 1 0 -2.068652 1.509136 -4.484076 14 1 0 -0.582617 0.464005 -4.477784 15 1 0 0.346281 3.498518 -3.878408 16 1 0 1.055383 1.880889 -3.819225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376568 0.000000 3 C 2.440802 1.366935 0.000000 4 C 3.351302 2.880525 2.401940 0.000000 5 C 2.891187 2.757293 2.946901 1.368554 0.000000 6 C 2.358760 2.905310 3.447464 2.415368 1.377644 7 H 1.072127 2.122605 3.388542 4.188809 3.447302 8 H 2.087781 1.075026 2.084310 3.349165 3.021081 9 H 3.371680 3.050790 3.404056 2.102690 1.074239 10 H 2.633588 3.366202 3.699279 2.690778 2.117780 11 H 2.761600 3.477916 4.283314 3.377499 2.130523 12 H 1.073861 2.126595 2.743253 3.596537 3.360207 13 H 3.387418 2.112742 1.073046 2.908387 3.591249 14 H 2.740961 2.125633 1.073345 2.584366 3.345004 15 H 4.362134 3.702081 3.019177 1.075751 2.156106 16 H 3.419591 3.183689 2.547562 1.078793 2.089539 6 7 8 9 10 6 C 0.000000 7 H 2.729574 0.000000 8 H 3.343391 2.396713 0.000000 9 H 2.096484 3.711972 2.924128 0.000000 10 H 1.073193 3.142576 4.045719 3.043066 0.000000 11 H 1.072662 2.708410 3.694619 2.418106 1.822785 12 H 2.648908 1.821955 3.045000 4.074503 2.469006 13 H 4.334543 4.232253 2.403099 3.832344 4.679857 14 H 3.655135 3.793191 3.048605 4.046107 3.589626 15 H 3.375300 5.182946 4.013757 2.544141 3.672801 16 H 2.626139 4.365901 3.916218 3.038249 2.453255 11 12 13 14 15 11 H 0.000000 12 H 3.184402 0.000000 13 H 5.133998 3.780489 0.000000 14 H 4.599803 2.609791 1.816766 0.000000 15 H 4.259470 4.639897 3.186906 3.229609 0.000000 16 H 3.689308 3.329481 3.215559 2.263693 1.767216 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 1.068063 1.289760 -0.211480 2 6 0 1.371198 0.104405 0.419378 3 6 0 1.319161 -1.137308 -0.149788 4 6 0 -1.077952 -1.284219 -0.189566 5 6 0 -1.377895 -0.107016 0.440647 6 6 0 -1.284447 1.122257 -0.174217 7 1 0 1.167347 2.214914 0.321144 8 1 0 1.443667 0.141612 1.491313 9 1 0 -1.469454 -0.111098 1.510969 10 1 0 -1.352051 1.176166 -1.243920 11 1 0 -1.533449 2.016418 0.363443 12 1 0 1.110356 1.352349 -1.282681 13 1 0 1.682823 -1.985122 0.398292 14 1 0 1.293219 -1.250196 -1.216865 15 1 0 -1.481217 -2.235230 0.110761 16 1 0 -0.970016 -1.247090 -1.262303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4959801 3.3742912 2.2206581 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 224.4078033629 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= 7.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000999 -0.001531 -0.011270 Ang= 1.31 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=4724203. 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) = -231.585179031 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 0.010357921 0.011037172 0.000971294 2 6 -0.007209997 -0.006731732 0.003070255 3 6 0.007935461 0.004843270 0.000680938 4 6 0.018615802 -0.010102061 -0.011026463 5 6 0.002192366 0.004685917 0.006659176 6 6 -0.014548547 -0.010007873 -0.007608737 7 1 0.001391511 0.000204784 0.000577876 8 1 -0.003765387 -0.001837571 -0.000883681 9 1 0.003857651 0.006269858 0.001152548 10 1 -0.001076979 -0.001902110 0.000890099 11 1 -0.001095139 -0.001301297 -0.000331451 12 1 0.000992831 0.000670656 0.000963913 13 1 0.004281682 0.006401266 0.000728099 14 1 -0.001586399 -0.001815885 0.000158309 15 1 -0.021437027 -0.001006906 0.001703668 16 1 0.001094250 0.000592512 0.002294157 ------------------------------------------------------------------- Cartesian Forces: Max 0.021437027 RMS 0.006547469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013224506 RMS 0.003208192 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11931 0.00492 0.00780 0.01830 0.02053 Eigenvalues --- 0.02542 0.03640 0.04080 0.05451 0.05743 Eigenvalues --- 0.05830 0.06247 0.06625 0.06778 0.07198 Eigenvalues --- 0.07717 0.07968 0.08003 0.08314 0.09090 Eigenvalues --- 0.09649 0.11627 0.14504 0.15528 0.15594 Eigenvalues --- 0.17185 0.19968 0.27938 0.36006 0.36030 Eigenvalues --- 0.36031 0.36033 0.36058 0.36060 0.36062 Eigenvalues --- 0.36171 0.36373 0.37019 0.39893 0.41662 Eigenvalues --- 0.43651 0.504641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D33 D34 A25 1 0.69193 -0.41019 0.21282 0.18611 -0.17288 D17 D20 D31 R13 A18 1 -0.15144 -0.13891 0.12848 -0.12184 0.11315 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05194 -0.11256 -0.01178 -0.11931 2 R2 -0.51819 0.69193 -0.02445 0.00492 3 R3 0.00121 -0.00067 0.00712 0.00780 4 R4 0.00109 -0.00108 0.00031 0.01830 5 R5 -0.07256 0.06781 -0.00234 0.02053 6 R6 -0.00065 -0.01594 0.00043 0.02542 7 R7 0.51186 -0.41019 -0.00085 0.03640 8 R8 -0.00592 0.00014 0.00214 0.04080 9 R9 -0.00527 0.00088 -0.00067 0.05451 10 R10 -0.07672 0.08114 -0.00150 0.05743 11 R11 -0.00483 0.01263 0.00041 0.05830 12 R12 -0.00358 0.00681 -0.00020 0.06247 13 R13 0.04280 -0.12184 0.00287 0.06625 14 R14 -0.00092 -0.01969 -0.00011 0.06778 15 R15 0.00087 0.00180 -0.00033 0.07198 16 R16 0.00139 0.00178 0.00064 0.07717 17 A1 0.16507 -0.09675 -0.00004 0.07968 18 A2 -0.03434 0.03011 -0.00081 0.08003 19 A3 -0.01036 0.01477 0.00088 0.08314 20 A4 0.01784 -0.01792 -0.00174 0.09090 21 A5 -0.05350 -0.02353 -0.00198 0.09649 22 A6 -0.00965 0.01176 -0.00064 0.11627 23 A7 -0.00194 0.03973 0.00031 0.14504 24 A8 -0.01405 -0.00559 -0.00057 0.15528 25 A9 0.00765 -0.03124 0.00002 0.15594 26 A10 -0.06915 0.06124 0.00298 0.17185 27 A11 0.03823 -0.02686 0.00121 0.19968 28 A12 0.01258 -0.02502 -0.00633 0.27938 29 A13 -0.02584 0.04180 -0.00042 0.36006 30 A14 -0.07247 0.05017 -0.00002 0.36030 31 A15 0.01642 -0.01075 -0.00019 0.36031 32 A16 -0.00641 0.07722 -0.00012 0.36033 33 A17 0.08183 0.03350 0.00019 0.36058 34 A18 -0.12518 0.11315 -0.00010 0.36060 35 A19 0.08585 -0.05117 -0.00012 0.36062 36 A20 0.07488 -0.02949 -0.00021 0.36171 37 A21 -0.15102 -0.05221 -0.00021 0.36373 38 A22 -0.01470 0.07021 0.00339 0.37019 39 A23 0.02195 -0.04770 0.00074 0.39893 40 A24 -0.03307 -0.01612 0.00219 0.41662 41 A25 0.14640 -0.17288 0.00425 0.43651 42 A26 -0.04854 0.00593 0.00108 0.50464 43 A27 0.02847 0.00992 0.000001000.00000 44 A28 -0.00992 0.02552 0.000001000.00000 45 A29 -0.03405 0.03825 0.000001000.00000 46 A30 -0.00996 0.00266 0.000001000.00000 47 D1 -0.04137 -0.01636 0.000001000.00000 48 D2 -0.00140 -0.02558 0.000001000.00000 49 D3 0.07328 -0.08935 0.000001000.00000 50 D4 0.11324 -0.09857 0.000001000.00000 51 D5 -0.07587 0.06647 0.000001000.00000 52 D6 -0.03590 0.05725 0.000001000.00000 53 D7 -0.00395 0.00322 0.000001000.00000 54 D8 -0.00387 -0.00140 0.000001000.00000 55 D9 0.01337 -0.00691 0.000001000.00000 56 D10 -0.01724 0.00259 0.000001000.00000 57 D11 -0.01717 -0.00203 0.000001000.00000 58 D12 0.00007 -0.00754 0.000001000.00000 59 D13 0.00055 -0.00225 0.000001000.00000 60 D14 0.00063 -0.00687 0.000001000.00000 61 D15 0.01787 -0.01238 0.000001000.00000 62 D16 0.15077 -0.07025 0.000001000.00000 63 D17 0.21393 -0.15144 0.000001000.00000 64 D18 0.02639 0.02211 0.000001000.00000 65 D19 0.10793 -0.05773 0.000001000.00000 66 D20 0.17108 -0.13891 0.000001000.00000 67 D21 -0.01646 0.03463 0.000001000.00000 68 D22 0.00735 0.00915 0.000001000.00000 69 D23 -0.15284 -0.00887 0.000001000.00000 70 D24 0.06620 -0.00652 0.000001000.00000 71 D25 0.01039 0.02031 0.000001000.00000 72 D26 -0.14980 0.00229 0.000001000.00000 73 D27 0.06924 0.00465 0.000001000.00000 74 D28 0.00153 0.02950 0.000001000.00000 75 D29 -0.15866 0.01148 0.000001000.00000 76 D30 0.06038 0.01383 0.000001000.00000 77 D31 -0.17651 0.12848 0.000001000.00000 78 D32 -0.05138 0.10177 0.000001000.00000 79 D33 -0.00614 0.21282 0.000001000.00000 80 D34 0.11898 0.18611 0.000001000.00000 81 D35 -0.04322 -0.03366 0.000001000.00000 82 D36 0.08190 -0.06037 0.000001000.00000 83 D37 0.09021 -0.00638 0.000001000.00000 84 D38 0.11622 -0.09395 0.000001000.00000 85 D39 -0.02864 0.08224 0.000001000.00000 86 D40 -0.02597 0.01552 0.000001000.00000 87 D41 0.00004 -0.07205 0.000001000.00000 88 D42 -0.14482 0.10413 0.000001000.00000 RFO step: Lambda0=1.151843279D-03 Lambda=-2.34117219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.04993497 RMS(Int)= 0.00397589 Iteration 2 RMS(Cart)= 0.00530514 RMS(Int)= 0.00057327 Iteration 3 RMS(Cart)= 0.00000943 RMS(Int)= 0.00057319 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60134 -0.00057 0.00000 -0.02516 -0.02504 2.57629 R2 4.45741 -0.01040 0.00000 0.00443 0.00442 4.46183 R3 2.02603 0.00006 0.00000 0.00006 0.00006 2.02609 R4 2.02930 -0.00014 0.00000 -0.00066 -0.00066 2.02864 R5 2.58313 0.00325 0.00000 0.02600 0.02590 2.60904 R6 2.03150 0.00145 0.00000 0.00265 0.00265 2.03415 R7 4.53901 -0.00835 0.00000 -0.23168 -0.23168 4.30733 R8 2.02776 -0.00023 0.00000 -0.00053 -0.00053 2.02724 R9 2.02833 -0.00030 0.00000 -0.00171 -0.00171 2.02662 R10 2.58619 0.00411 0.00000 0.02315 0.02327 2.60946 R11 2.03287 -0.00100 0.00000 -0.00487 -0.00487 2.02800 R12 2.03862 -0.00073 0.00000 -0.00651 -0.00651 2.03211 R13 2.60337 -0.00020 0.00000 -0.02197 -0.02208 2.58129 R14 2.03002 0.00196 0.00000 0.00275 0.00275 2.03276 R15 2.02804 -0.00011 0.00000 -0.00026 -0.00026 2.02778 R16 2.02704 -0.00023 0.00000 -0.00077 -0.00077 2.02626 A1 1.72262 0.00098 0.00000 0.00162 0.00221 1.72483 A2 2.08862 -0.00008 0.00000 0.00655 0.00641 2.09503 A3 2.09285 0.00093 0.00000 0.01288 0.01238 2.10523 A4 1.71711 0.00005 0.00000 -0.00185 -0.00207 1.71504 A5 1.63001 -0.00237 0.00000 -0.04297 -0.04303 1.58697 A6 2.02820 -0.00033 0.00000 -0.00233 -0.00279 2.02541 A7 2.19322 -0.00512 0.00000 -0.01830 -0.01905 2.17417 A8 2.02863 0.00261 0.00000 0.01158 0.01172 2.04035 A9 2.03665 0.00205 0.00000 0.00011 0.00025 2.03691 A10 1.67141 0.00336 0.00000 0.05710 0.05765 1.72906 A11 2.08535 0.00068 0.00000 -0.00202 -0.00127 2.08408 A12 2.10646 -0.00016 0.00000 -0.00621 -0.00683 2.09963 A13 1.87377 -0.00459 0.00000 -0.04052 -0.04094 1.83283 A14 1.52376 -0.00115 0.00000 -0.00476 -0.00472 1.51904 A15 2.01848 0.00033 0.00000 0.00218 0.00184 2.02032 A16 1.72996 0.00054 0.00000 0.04022 0.03965 1.76960 A17 2.00817 -0.00813 0.00000 -0.13102 -0.13183 1.87634 A18 1.48520 -0.00010 0.00000 0.03056 0.03040 1.51560 A19 2.15282 0.00106 0.00000 -0.01125 -0.01442 2.13840 A20 2.03782 0.00024 0.00000 0.00833 0.00709 2.04492 A21 1.92362 0.00370 0.00000 0.04875 0.05014 1.97376 A22 2.14975 -0.00558 0.00000 -0.02142 -0.02072 2.12903 A23 2.06488 0.00222 0.00000 0.00046 -0.00008 2.06480 A24 2.04189 0.00282 0.00000 0.01325 0.01252 2.05441 A25 1.70931 0.00415 0.00000 0.00916 0.00934 1.71865 A26 1.61432 -0.00338 0.00000 -0.04530 -0.04514 1.56918 A27 1.75203 -0.00178 0.00000 -0.00744 -0.00773 1.74430 A28 2.07763 0.00041 0.00000 0.00914 0.00903 2.08666 A29 2.09943 0.00000 0.00000 0.01095 0.01068 2.11011 A30 2.02986 -0.00008 0.00000 -0.00286 -0.00353 2.02633 D1 1.33955 -0.00279 0.00000 -0.06362 -0.06361 1.27594 D2 -1.55624 -0.00092 0.00000 -0.03165 -0.03169 -1.58793 D3 -3.11303 -0.00214 0.00000 -0.06277 -0.06268 3.10747 D4 0.27437 -0.00027 0.00000 -0.03080 -0.03076 0.24361 D5 -0.38899 -0.00081 0.00000 -0.01709 -0.01702 -0.40601 D6 2.99842 0.00106 0.00000 0.01487 0.01490 3.01331 D7 -0.01980 -0.00068 0.00000 -0.01277 -0.01258 -0.03238 D8 -2.11032 -0.00101 0.00000 -0.01486 -0.01470 -2.12502 D9 2.12531 0.00010 0.00000 -0.00050 -0.00065 2.12466 D10 -2.14766 -0.00087 0.00000 -0.01956 -0.01932 -2.16698 D11 2.04500 -0.00120 0.00000 -0.02166 -0.02144 2.02355 D12 -0.00256 -0.00009 0.00000 -0.00729 -0.00739 -0.00995 D13 2.09133 -0.00008 0.00000 -0.00850 -0.00836 2.08297 D14 0.00081 -0.00041 0.00000 -0.01060 -0.01048 -0.00968 D15 -2.04675 0.00070 0.00000 0.00377 0.00357 -2.04318 D16 -1.27808 0.00280 0.00000 0.05278 0.05265 -1.22543 D17 3.02109 0.00586 0.00000 0.06448 0.06406 3.08515 D18 0.29768 0.00344 0.00000 0.08050 0.08027 0.37795 D19 1.61670 0.00099 0.00000 0.02210 0.02223 1.63893 D20 -0.36732 0.00404 0.00000 0.03381 0.03364 -0.33368 D21 -3.09072 0.00162 0.00000 0.04982 0.04985 -3.04087 D22 -0.05827 -0.00101 0.00000 -0.02218 -0.02206 -0.08033 D23 -2.39009 0.00262 0.00000 0.04760 0.04629 -2.34380 D24 1.97247 -0.00079 0.00000 -0.01022 -0.00929 1.96318 D25 2.09466 -0.00028 0.00000 -0.01247 -0.01267 2.08199 D26 -0.23716 0.00335 0.00000 0.05732 0.05568 -0.18148 D27 -2.15778 -0.00006 0.00000 -0.00051 0.00011 -2.15768 D28 -2.16288 -0.00076 0.00000 -0.01580 -0.01569 -2.17857 D29 1.78848 0.00286 0.00000 0.05399 0.05266 1.84114 D30 -0.13214 -0.00054 0.00000 -0.00384 -0.00292 -0.13506 D31 1.32438 -0.00314 0.00000 -0.02183 -0.02169 1.30269 D32 -1.56347 -0.00104 0.00000 0.01213 0.01206 -1.55141 D33 -2.72032 -0.01322 0.00000 -0.17443 -0.17456 -2.89488 D34 0.67501 -0.01113 0.00000 -0.14047 -0.14081 0.53420 D35 -0.23039 -0.00334 0.00000 -0.07782 -0.07787 -0.30826 D36 -3.11824 -0.00124 0.00000 -0.04386 -0.04412 3.12083 D37 -1.27669 0.00240 0.00000 0.05529 0.05504 -1.22165 D38 0.42211 0.00095 0.00000 0.00983 0.00971 0.43182 D39 3.13920 0.00183 0.00000 0.05470 0.05465 -3.08934 D40 1.61427 0.00027 0.00000 0.02010 0.01981 1.63408 D41 -2.97012 -0.00118 0.00000 -0.02536 -0.02551 -2.99564 D42 -0.25303 -0.00030 0.00000 0.01951 0.01942 -0.23361 Item Value Threshold Converged? Maximum Force 0.013225 0.000450 NO RMS Force 0.003208 0.000300 NO Maximum Displacement 0.283727 0.001800 NO RMS Displacement 0.053461 0.001200 NO Predicted change in Energy=-1.046596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820745 -0.165372 -1.825902 2 6 0 -1.613544 0.612272 -2.616703 3 6 0 -1.277856 1.036041 -3.887100 4 6 0 0.367368 2.518682 -3.348212 5 6 0 0.313619 2.496147 -1.968575 6 6 0 0.802107 1.447319 -1.242503 7 1 0 -1.140971 -0.426648 -0.836600 8 1 0 -2.428450 1.124958 -2.135273 9 1 0 -0.351369 3.181060 -1.472793 10 1 0 1.568960 0.824800 -1.661856 11 1 0 0.708703 1.425979 -0.174539 12 1 0 -0.065731 -0.794100 -2.258434 13 1 0 -1.987252 1.603426 -4.457767 14 1 0 -0.538254 0.507423 -4.456033 15 1 0 0.196139 3.411991 -3.917758 16 1 0 1.052566 1.840077 -3.823996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363315 0.000000 3 C 2.429173 1.380643 0.000000 4 C 3.306537 2.844911 2.279339 0.000000 5 C 2.896692 2.771825 2.888847 1.380867 0.000000 6 C 2.361097 2.901913 3.389585 2.402255 1.365959 7 H 1.072161 2.114580 3.385816 4.154305 3.455421 8 H 2.084557 1.076426 2.097777 3.351162 3.070324 9 H 3.397589 3.082254 3.359816 2.114835 1.075692 10 H 2.591919 3.329450 3.619489 2.675230 2.112667 11 H 2.756558 3.466860 4.228661 3.373827 2.126010 12 H 1.073512 2.121784 2.733353 3.514216 3.324703 13 H 3.378771 2.124043 1.072767 2.759174 3.505286 14 H 2.729476 2.133161 1.072443 2.468316 3.296689 15 H 4.267017 3.578564 2.796200 1.073174 2.156822 16 H 3.394628 3.173831 2.466034 1.075347 2.102155 6 7 8 9 10 6 C 0.000000 7 H 2.729846 0.000000 8 H 3.367113 2.398257 0.000000 9 H 2.095089 3.747502 2.996782 0.000000 10 H 1.073057 3.096917 4.036522 3.045549 0.000000 11 H 1.072253 2.700342 3.711714 2.426834 1.820321 12 H 2.609447 1.820102 3.046374 4.062107 2.376753 13 H 4.259438 4.236773 2.411963 3.751681 4.590209 14 H 3.606487 3.786297 3.056160 4.010359 3.514044 15 H 3.374036 5.100641 3.911040 2.516137 3.696929 16 H 2.623184 4.344442 3.934546 3.049168 2.443829 11 12 13 14 15 11 H 0.000000 12 H 3.141833 0.000000 13 H 5.064158 3.778550 0.000000 14 H 4.553003 2.597437 1.816816 0.000000 15 H 4.268331 4.529142 2.886124 3.043943 0.000000 16 H 3.688936 3.261972 3.114187 2.169365 1.792532 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 1.076121 1.279297 -0.214800 2 6 0 1.379044 0.110295 0.417892 3 6 0 1.245694 -1.142967 -0.145781 4 6 0 -1.029332 -1.270243 -0.204493 5 6 0 -1.384573 -0.101733 0.439853 6 6 0 -1.278970 1.118671 -0.164551 7 1 0 1.178063 2.212201 0.303683 8 1 0 1.490359 0.150172 1.487804 9 1 0 -1.493936 -0.122222 1.509776 10 1 0 -1.304468 1.183008 -1.235373 11 1 0 -1.514599 2.019076 0.367874 12 1 0 1.066902 1.334369 -1.286860 13 1 0 1.558081 -2.006172 0.409304 14 1 0 1.224009 -1.257229 -1.211899 15 1 0 -1.308031 -2.239319 0.162822 16 1 0 -0.944287 -1.233794 -1.275851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5205380 3.4693790 2.2681746 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 225.7691451549 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000374 -0.000659 0.001674 Ang= 0.21 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=4724359. 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) = -231.595053203 A.U. after 12 cycles NFock= 12 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 0.001994089 0.002457885 0.000946611 2 6 -0.005727510 -0.005621877 0.003229042 3 6 0.015799898 0.015005310 0.002238802 4 6 -0.002756092 -0.012803122 -0.011970929 5 6 0.002459476 0.001145358 0.006340325 6 6 -0.005006392 -0.001538811 -0.002547272 7 1 0.001196395 -0.000014795 0.000693396 8 1 -0.001930303 -0.001716952 -0.001038928 9 1 0.003248209 0.003654024 -0.000093255 10 1 -0.001046547 -0.001565251 0.000579704 11 1 -0.000977636 -0.000847883 0.000071797 12 1 0.000827210 0.000988627 0.000331607 13 1 0.002313832 0.002874931 -0.000167333 14 1 -0.003803382 -0.004404285 -0.001192186 15 1 -0.010693016 -0.000949386 0.001558192 16 1 0.004101768 0.003336229 0.001020427 ------------------------------------------------------------------- Cartesian Forces: Max 0.015799898 RMS 0.004996596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013048123 RMS 0.002355072 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12261 0.00766 0.01384 0.01828 0.02087 Eigenvalues --- 0.02582 0.03788 0.04291 0.05334 0.05897 Eigenvalues --- 0.06046 0.06144 0.06577 0.06701 0.07076 Eigenvalues --- 0.07794 0.08062 0.08091 0.08433 0.09156 Eigenvalues --- 0.09740 0.11352 0.14853 0.15376 0.15464 Eigenvalues --- 0.17321 0.20156 0.27772 0.36007 0.36030 Eigenvalues --- 0.36032 0.36033 0.36058 0.36060 0.36063 Eigenvalues --- 0.36172 0.36373 0.37023 0.39859 0.41642 Eigenvalues --- 0.43628 0.503681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A25 D33 D34 1 0.67389 -0.47725 -0.16548 0.15276 0.13777 D17 R13 D20 A18 D31 1 -0.12531 -0.12483 -0.12383 0.11961 0.11724 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04606 -0.11686 0.00553 -0.12261 2 R2 -0.53217 0.67389 -0.00181 0.00766 3 R3 0.00087 -0.00052 -0.01863 0.01384 4 R4 0.00067 -0.00126 0.00243 0.01828 5 R5 -0.06390 0.07482 0.00375 0.02087 6 R6 -0.00020 -0.01521 0.00011 0.02582 7 R7 0.47646 -0.47725 -0.00064 0.03788 8 R8 -0.00652 0.00011 -0.00258 0.04291 9 R9 -0.00611 0.00054 -0.00054 0.05334 10 R10 -0.08400 0.08638 -0.00013 0.05897 11 R11 -0.00622 0.01122 -0.00152 0.06046 12 R12 -0.00508 0.00489 0.00078 0.06144 13 R13 0.03704 -0.12483 -0.00161 0.06577 14 R14 -0.00050 -0.01902 -0.00077 0.06701 15 R15 0.00049 0.00168 -0.00025 0.07076 16 R16 0.00090 0.00166 0.00041 0.07794 17 A1 0.17548 -0.09524 0.00002 0.08062 18 A2 -0.02954 0.03050 -0.00058 0.08091 19 A3 -0.00576 0.01466 0.00020 0.08433 20 A4 0.01532 -0.01647 -0.00147 0.09156 21 A5 -0.07317 -0.03526 -0.00117 0.09740 22 A6 -0.00940 0.00826 -0.00040 0.11352 23 A7 -0.00419 0.03415 0.00030 0.14853 24 A8 -0.01405 -0.00290 -0.00045 0.15376 25 A9 0.00530 -0.03060 0.00019 0.15464 26 A10 -0.05768 0.07825 0.00045 0.17321 27 A11 0.03666 -0.02798 -0.00151 0.20156 28 A12 0.02045 -0.02868 -0.00427 0.27772 29 A13 -0.03154 0.02811 0.00009 0.36007 30 A14 -0.08571 0.05082 0.00002 0.36030 31 A15 0.01575 -0.01025 0.00018 0.36032 32 A16 0.00881 0.08565 -0.00012 0.36033 33 A17 0.06031 -0.00684 0.00013 0.36058 34 A18 -0.02515 0.11961 0.00016 0.36060 35 A19 0.07082 -0.04712 0.00023 0.36063 36 A20 0.05092 -0.02604 0.00027 0.36172 37 A21 -0.15556 -0.02752 -0.00010 0.36373 38 A22 -0.02497 0.06390 0.00098 0.37023 39 A23 0.01324 -0.04740 0.00007 0.39859 40 A24 -0.00484 -0.01210 0.00249 0.41642 41 A25 0.15535 -0.16548 0.00538 0.43628 42 A26 -0.07749 -0.00838 0.00348 0.50368 43 A27 0.03589 0.00973 0.000001000.00000 44 A28 -0.00015 0.02357 0.000001000.00000 45 A29 -0.03473 0.03879 0.000001000.00000 46 A30 -0.00933 -0.00051 0.000001000.00000 47 D1 -0.07164 -0.03733 0.000001000.00000 48 D2 -0.01693 -0.03484 0.000001000.00000 49 D3 0.04967 -0.10838 0.000001000.00000 50 D4 0.10438 -0.10588 0.000001000.00000 51 D5 -0.09134 0.05950 0.000001000.00000 52 D6 -0.03663 0.06199 0.000001000.00000 53 D7 -0.00171 -0.00018 0.000001000.00000 54 D8 -0.00133 -0.00880 0.000001000.00000 55 D9 0.02022 -0.00748 0.000001000.00000 56 D10 -0.02237 -0.00187 0.000001000.00000 57 D11 -0.02199 -0.01049 0.000001000.00000 58 D12 -0.00044 -0.00917 0.000001000.00000 59 D13 -0.00175 -0.00275 0.000001000.00000 60 D14 -0.00137 -0.01137 0.000001000.00000 61 D15 0.02017 -0.01005 0.000001000.00000 62 D16 0.18150 -0.04934 0.000001000.00000 63 D17 0.24408 -0.12531 0.000001000.00000 64 D18 0.05069 0.05124 0.000001000.00000 65 D19 0.12411 -0.04787 0.000001000.00000 66 D20 0.18669 -0.12383 0.000001000.00000 67 D21 -0.00670 0.05272 0.000001000.00000 68 D22 -0.00300 -0.00174 0.000001000.00000 69 D23 -0.12267 0.00764 0.000001000.00000 70 D24 0.04437 -0.00113 0.000001000.00000 71 D25 0.00077 0.01161 0.000001000.00000 72 D26 -0.11890 0.02099 0.000001000.00000 73 D27 0.04814 0.01222 0.000001000.00000 74 D28 -0.00857 0.01688 0.000001000.00000 75 D29 -0.12823 0.02626 0.000001000.00000 76 D30 0.03880 0.01748 0.000001000.00000 77 D31 -0.18543 0.11724 0.000001000.00000 78 D32 -0.11833 0.10224 0.000001000.00000 79 D33 -0.05608 0.15276 0.000001000.00000 80 D34 0.01102 0.13777 0.000001000.00000 81 D35 -0.17252 -0.05869 0.000001000.00000 82 D36 -0.10542 -0.07369 0.000001000.00000 83 D37 0.10154 0.01338 0.000001000.00000 84 D38 0.10146 -0.08796 0.000001000.00000 85 D39 -0.03456 0.09953 0.000001000.00000 86 D40 0.03769 0.02265 0.000001000.00000 87 D41 0.03760 -0.07870 0.000001000.00000 88 D42 -0.09841 0.10880 0.000001000.00000 RFO step: Lambda0=2.487971415D-04 Lambda=-1.37504951D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.05180600 RMS(Int)= 0.00194235 Iteration 2 RMS(Cart)= 0.00231434 RMS(Int)= 0.00041853 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00041851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57629 0.00043 0.00000 -0.00230 -0.00218 2.57411 R2 4.46183 -0.00206 0.00000 -0.13351 -0.13340 4.32842 R3 2.02609 0.00029 0.00000 0.00122 0.00122 2.02731 R4 2.02864 -0.00013 0.00000 -0.00062 -0.00062 2.02802 R5 2.60904 0.00547 0.00000 0.02475 0.02476 2.63379 R6 2.03415 0.00018 0.00000 0.00178 0.00178 2.03593 R7 4.30733 -0.01305 0.00000 -0.20793 -0.20804 4.09929 R8 2.02724 0.00008 0.00000 0.00031 0.00031 2.02755 R9 2.02662 0.00018 0.00000 -0.00010 -0.00010 2.02652 R10 2.60946 0.00553 0.00000 0.01856 0.01851 2.62797 R11 2.02800 0.00009 0.00000 -0.00303 -0.00303 2.02497 R12 2.03211 0.00006 0.00000 -0.00459 -0.00459 2.02752 R13 2.58129 0.00000 0.00000 -0.00163 -0.00171 2.57958 R14 2.03276 0.00028 0.00000 0.00129 0.00129 2.03405 R15 2.02778 -0.00007 0.00000 -0.00054 -0.00054 2.02724 R16 2.02626 0.00017 0.00000 0.00044 0.00044 2.02670 A1 1.72483 -0.00112 0.00000 0.01800 0.01838 1.74320 A2 2.09503 0.00036 0.00000 0.00473 0.00448 2.09951 A3 2.10523 0.00051 0.00000 0.00229 0.00229 2.10752 A4 1.71504 0.00073 0.00000 0.01658 0.01613 1.73117 A5 1.58697 -0.00129 0.00000 -0.03560 -0.03563 1.55134 A6 2.02541 -0.00027 0.00000 -0.00726 -0.00709 2.01831 A7 2.17417 -0.00195 0.00000 -0.01759 -0.01818 2.15599 A8 2.04035 0.00092 0.00000 0.00700 0.00694 2.04729 A9 2.03691 0.00071 0.00000 0.00175 0.00174 2.03865 A10 1.72906 0.00311 0.00000 0.05176 0.05212 1.78118 A11 2.08408 0.00016 0.00000 -0.00215 -0.00149 2.08259 A12 2.09963 -0.00074 0.00000 -0.00862 -0.01030 2.08933 A13 1.83283 -0.00324 0.00000 -0.04961 -0.04967 1.78316 A14 1.51904 0.00206 0.00000 0.02929 0.02932 1.54836 A15 2.02032 -0.00030 0.00000 -0.00321 -0.00293 2.01739 A16 1.76960 0.00068 0.00000 0.02882 0.02838 1.79798 A17 1.87634 -0.00439 0.00000 -0.10790 -0.10821 1.76813 A18 1.51560 0.00266 0.00000 0.03280 0.03259 1.54820 A19 2.13840 -0.00017 0.00000 -0.00808 -0.00966 2.12874 A20 2.04492 -0.00036 0.00000 0.00467 0.00379 2.04871 A21 1.97376 0.00133 0.00000 0.03284 0.03364 2.00740 A22 2.12903 -0.00168 0.00000 -0.01651 -0.01612 2.11291 A23 2.06480 0.00027 0.00000 -0.00140 -0.00183 2.06297 A24 2.05441 0.00111 0.00000 0.00890 0.00833 2.06274 A25 1.71865 0.00138 0.00000 0.03757 0.03758 1.75622 A26 1.56918 -0.00203 0.00000 -0.04058 -0.04050 1.52868 A27 1.74430 -0.00073 0.00000 0.00473 0.00433 1.74863 A28 2.08666 0.00034 0.00000 0.00200 0.00258 2.08923 A29 2.11011 0.00028 0.00000 0.00268 0.00216 2.11228 A30 2.02633 -0.00016 0.00000 -0.00646 -0.00656 2.01977 D1 1.27594 -0.00211 0.00000 -0.06960 -0.06943 1.20651 D2 -1.58793 -0.00090 0.00000 -0.03233 -0.03224 -1.62017 D3 3.10747 -0.00184 0.00000 -0.03674 -0.03652 3.07096 D4 0.24361 -0.00063 0.00000 0.00053 0.00066 0.24428 D5 -0.40601 -0.00002 0.00000 -0.03902 -0.03900 -0.44501 D6 3.01331 0.00120 0.00000 -0.00175 -0.00182 3.01150 D7 -0.03238 -0.00048 0.00000 -0.01049 -0.01035 -0.04272 D8 -2.12502 -0.00059 0.00000 -0.00873 -0.00830 -2.13332 D9 2.12466 0.00003 0.00000 0.00537 0.00568 2.13034 D10 -2.16698 -0.00076 0.00000 -0.02487 -0.02512 -2.19210 D11 2.02355 -0.00087 0.00000 -0.02311 -0.02307 2.00048 D12 -0.00995 -0.00025 0.00000 -0.00902 -0.00909 -0.01904 D13 2.08297 -0.00033 0.00000 -0.01294 -0.01304 2.06993 D14 -0.00968 -0.00045 0.00000 -0.01118 -0.01099 -0.02067 D15 -2.04318 0.00018 0.00000 0.00292 0.00298 -2.04019 D16 -1.22543 0.00072 0.00000 0.06523 0.06530 -1.16013 D17 3.08515 0.00249 0.00000 0.09142 0.09117 -3.10687 D18 0.37795 0.00484 0.00000 0.12855 0.12830 0.50626 D19 1.63893 -0.00046 0.00000 0.02879 0.02906 1.66799 D20 -0.33368 0.00132 0.00000 0.05498 0.05493 -0.27875 D21 -3.04087 0.00366 0.00000 0.09212 0.09206 -2.94882 D22 -0.08033 -0.00036 0.00000 -0.01339 -0.01298 -0.09331 D23 -2.34380 0.00176 0.00000 0.03593 0.03572 -2.30808 D24 1.96318 -0.00016 0.00000 -0.00095 0.00014 1.96333 D25 2.08199 -0.00005 0.00000 -0.01196 -0.01213 2.06987 D26 -0.18148 0.00206 0.00000 0.03737 0.03657 -0.14491 D27 -2.15768 0.00014 0.00000 0.00048 0.00099 -2.15668 D28 -2.17857 -0.00003 0.00000 -0.01090 -0.01158 -2.19015 D29 1.84114 0.00208 0.00000 0.03843 0.03712 1.87826 D30 -0.13506 0.00016 0.00000 0.00154 0.00154 -0.13352 D31 1.30269 -0.00108 0.00000 -0.05292 -0.05297 1.24971 D32 -1.55141 -0.00008 0.00000 -0.01830 -0.01847 -1.56988 D33 -2.89488 -0.00643 0.00000 -0.17634 -0.17640 -3.07128 D34 0.53420 -0.00543 0.00000 -0.14171 -0.14189 0.39231 D35 -0.30826 -0.00441 0.00000 -0.10657 -0.10658 -0.41484 D36 3.12083 -0.00341 0.00000 -0.07195 -0.07208 3.04875 D37 -1.22165 0.00150 0.00000 0.06124 0.06114 -1.16051 D38 0.43182 0.00000 0.00000 0.03615 0.03619 0.46801 D39 -3.08934 0.00137 0.00000 0.02936 0.02929 -3.06005 D40 1.63408 0.00037 0.00000 0.02522 0.02505 1.65913 D41 -2.99564 -0.00113 0.00000 0.00013 0.00010 -2.99554 D42 -0.23361 0.00024 0.00000 -0.00666 -0.00680 -0.24041 Item Value Threshold Converged? Maximum Force 0.013048 0.000450 NO RMS Force 0.002355 0.000300 NO Maximum Displacement 0.246763 0.001800 NO RMS Displacement 0.052711 0.001200 NO Predicted change in Energy=-7.571238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800871 -0.144158 -1.814077 2 6 0 -1.608538 0.608423 -2.612059 3 6 0 -1.227397 1.080393 -3.866849 4 6 0 0.350071 2.481861 -3.363737 5 6 0 0.324883 2.495915 -1.973372 6 6 0 0.768076 1.426422 -1.250085 7 1 0 -1.122711 -0.425795 -0.830202 8 1 0 -2.451426 1.091774 -2.146615 9 1 0 -0.311589 3.212441 -1.483399 10 1 0 1.507869 0.771691 -1.668259 11 1 0 0.680124 1.407201 -0.181385 12 1 0 -0.017767 -0.744449 -2.236117 13 1 0 -1.906431 1.695216 -4.425497 14 1 0 -0.517059 0.527248 -4.449484 15 1 0 0.065558 3.335950 -3.944979 16 1 0 1.052499 1.823921 -3.837929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362160 0.000000 3 C 2.428029 1.393744 0.000000 4 C 3.259155 2.812639 2.169249 0.000000 5 C 2.874488 2.776449 2.828167 1.390664 0.000000 6 C 2.290503 2.858739 3.308942 2.399208 1.365056 7 H 1.072805 2.116755 3.391281 4.128239 3.455251 8 H 2.088645 1.077370 2.111298 3.355907 3.116010 9 H 3.408152 3.120394 3.326434 2.123019 1.076374 10 H 2.488036 3.260277 3.522893 2.672044 2.113172 11 H 2.695504 3.432812 4.162701 3.375084 2.126667 12 H 1.073182 2.121826 2.729934 3.437427 3.269006 13 H 3.380099 2.135044 1.072931 2.614947 3.410689 14 H 2.734357 2.138702 1.072387 2.398181 3.273476 15 H 4.171641 3.466796 2.601033 1.071568 2.158736 16 H 3.377024 3.171957 2.398248 1.072915 2.111296 6 7 8 9 10 6 C 0.000000 7 H 2.679942 0.000000 8 H 3.358711 2.408618 0.000000 9 H 2.099994 3.784356 3.084799 0.000000 10 H 1.072771 3.009363 4.000911 3.049895 0.000000 11 H 1.072485 2.651613 3.710556 2.436725 1.816543 12 H 2.510476 1.816326 3.049986 4.038551 2.224569 13 H 4.160345 4.247240 2.419600 3.674429 4.484719 14 H 3.563178 3.791347 3.060012 4.006262 3.448956 15 H 3.376726 5.026385 3.821733 2.493364 3.720099 16 H 2.633598 4.340413 3.959049 3.054919 2.453980 11 12 13 14 15 11 H 0.000000 12 H 3.055907 0.000000 13 H 4.978524 3.783173 0.000000 14 H 4.519318 2.601058 1.815235 0.000000 15 H 4.273453 4.424568 2.609913 2.912520 0.000000 16 H 3.699004 3.210576 3.019448 2.125764 1.808796 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 1.079558 1.252461 -0.213306 2 6 0 1.382688 0.082387 0.414801 3 6 0 1.149819 -1.173528 -0.142846 4 6 0 -1.017146 -1.242719 -0.214351 5 6 0 -1.389528 -0.069748 0.433271 6 6 0 -1.207847 1.148182 -0.155811 7 1 0 1.221043 2.189266 0.289971 8 1 0 1.539272 0.119531 1.480084 9 1 0 -1.537499 -0.102065 1.498935 10 1 0 -1.192980 1.224247 -1.225778 11 1 0 -1.425923 2.055737 0.372405 12 1 0 1.029412 1.303482 -1.284101 13 1 0 1.385523 -2.052630 0.425313 14 1 0 1.164711 -1.292953 -1.208459 15 1 0 -1.210488 -2.209055 0.206448 16 1 0 -0.958330 -1.217762 -1.285362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5247665 3.6201409 2.3296331 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 227.4261123135 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= 7.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.000020 0.000112 0.012934 Ang= 1.48 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=4724502. 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) = -231.601737440 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.004511303 -0.001461372 -0.001467829 2 6 -0.003069001 -0.004322736 0.000235917 3 6 0.016050737 0.014986658 0.006907883 4 6 -0.014419867 -0.014842038 -0.007302883 5 6 0.003416166 -0.001286917 0.004157205 6 6 0.001213370 0.005464275 -0.000131481 7 1 0.000558586 0.000080468 0.000311951 8 1 -0.000102048 -0.001076045 -0.000714149 9 1 0.002194441 0.001403688 -0.000426265 10 1 0.000097980 -0.000088421 0.000531113 11 1 -0.000722572 -0.000248464 0.000158188 12 1 -0.000335302 0.000272665 -0.000528699 13 1 -0.000201386 -0.000776385 -0.000975285 14 1 -0.004285105 -0.004551587 -0.001810117 15 1 -0.001548207 0.001587722 0.001457986 16 1 0.005663511 0.004858489 -0.000403536 ------------------------------------------------------------------- Cartesian Forces: Max 0.016050737 RMS 0.005089875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010459895 RMS 0.001844055 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11851 0.00786 0.01759 0.01809 0.02092 Eigenvalues --- 0.02612 0.03940 0.04390 0.05273 0.05950 Eigenvalues --- 0.06109 0.06260 0.06542 0.06804 0.06903 Eigenvalues --- 0.07849 0.08146 0.08270 0.08514 0.09401 Eigenvalues --- 0.09896 0.11145 0.15175 0.15298 0.15374 Eigenvalues --- 0.17509 0.20365 0.27540 0.36008 0.36030 Eigenvalues --- 0.36033 0.36033 0.36058 0.36060 0.36063 Eigenvalues --- 0.36175 0.36373 0.37015 0.39775 0.41610 Eigenvalues --- 0.43567 0.502021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A25 A18 R13 1 0.62955 -0.54792 -0.15405 0.12607 -0.12471 D3 R1 D39 D42 D4 1 -0.12141 -0.11674 0.11166 0.10741 -0.10617 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04479 -0.11674 0.01388 -0.11851 2 R2 -0.54899 0.62955 0.00005 0.00786 3 R3 0.00116 -0.00022 -0.00739 0.01759 4 R4 0.00059 -0.00137 0.00431 0.01809 5 R5 -0.05822 0.08197 0.00128 0.02092 6 R6 0.00017 -0.01426 -0.00015 0.02612 7 R7 0.42549 -0.54792 -0.00031 0.03940 8 R8 -0.00628 0.00013 -0.00064 0.04390 9 R9 -0.00595 0.00026 0.00020 0.05273 10 R10 -0.07818 0.09035 0.00027 0.05950 11 R11 -0.00667 0.00977 0.00020 0.06109 12 R12 -0.00589 0.00289 0.00113 0.06260 13 R13 0.03719 -0.12471 -0.00061 0.06542 14 R14 -0.00021 -0.01831 0.00159 0.06804 15 R15 0.00043 0.00154 0.00130 0.06903 16 R16 0.00104 0.00167 0.00051 0.07849 17 A1 0.17271 -0.08795 0.00023 0.08146 18 A2 -0.03102 0.03374 0.00120 0.08270 19 A3 -0.00252 0.01424 -0.00031 0.08514 20 A4 0.01758 -0.01173 -0.00115 0.09401 21 A5 -0.07629 -0.04800 0.00003 0.09896 22 A6 -0.01048 0.00557 0.00069 0.11145 23 A7 -0.00840 0.02827 -0.00009 0.15175 24 A8 -0.01290 -0.00082 0.00011 0.15298 25 A9 0.00487 -0.03002 -0.00086 0.15374 26 A10 -0.05003 0.09568 -0.00103 0.17509 27 A11 0.03681 -0.02881 -0.00225 0.20365 28 A12 0.02437 -0.03609 -0.00315 0.27540 29 A13 -0.04015 0.01225 0.00031 0.36008 30 A14 -0.07709 0.05923 0.00003 0.36030 31 A15 0.01426 -0.01225 0.00040 0.36033 32 A16 0.01492 0.09207 -0.00029 0.36033 33 A17 0.04234 -0.04278 -0.00005 0.36058 34 A18 -0.00730 0.12607 0.00014 0.36060 35 A19 0.07014 -0.04519 0.00031 0.36063 36 A20 0.05225 -0.02396 0.00087 0.36175 37 A21 -0.15426 -0.00903 -0.00021 0.36373 38 A22 -0.03066 0.05844 0.00000 0.37015 39 A23 0.01264 -0.04777 0.00095 0.39775 40 A24 -0.00230 -0.00927 0.00144 0.41610 41 A25 0.15857 -0.15405 0.00070 0.43567 42 A26 -0.08161 -0.02246 0.00026 0.50202 43 A27 0.03409 0.01165 0.000001000.00000 44 A28 0.00253 0.02363 0.000001000.00000 45 A29 -0.03649 0.04168 0.000001000.00000 46 A30 -0.01057 -0.00253 0.000001000.00000 47 D1 -0.08121 -0.06097 0.000001000.00000 48 D2 -0.02099 -0.04573 0.000001000.00000 49 D3 0.04348 -0.12141 0.000001000.00000 50 D4 0.10370 -0.10617 0.000001000.00000 51 D5 -0.09579 0.04646 0.000001000.00000 52 D6 -0.03557 0.06170 0.000001000.00000 53 D7 -0.00424 -0.00262 0.000001000.00000 54 D8 -0.00047 -0.01333 0.000001000.00000 55 D9 0.02354 -0.00719 0.000001000.00000 56 D10 -0.02987 -0.00772 0.000001000.00000 57 D11 -0.02610 -0.01843 0.000001000.00000 58 D12 -0.00209 -0.01229 0.000001000.00000 59 D13 -0.00724 -0.00454 0.000001000.00000 60 D14 -0.00347 -0.01525 0.000001000.00000 61 D15 0.02054 -0.00911 0.000001000.00000 62 D16 0.18973 -0.02496 0.000001000.00000 63 D17 0.25703 -0.09291 0.000001000.00000 64 D18 0.07543 0.09216 0.000001000.00000 65 D19 0.12685 -0.03535 0.000001000.00000 66 D20 0.19415 -0.10329 0.000001000.00000 67 D21 0.01255 0.08178 0.000001000.00000 68 D22 -0.00887 -0.00944 0.000001000.00000 69 D23 -0.11167 0.02053 0.000001000.00000 70 D24 0.04461 0.00620 0.000001000.00000 71 D25 -0.00476 0.00244 0.000001000.00000 72 D26 -0.10756 0.03240 0.000001000.00000 73 D27 0.04872 0.01808 0.000001000.00000 74 D28 -0.01097 0.00440 0.000001000.00000 75 D29 -0.11377 0.03436 0.000001000.00000 76 D30 0.04251 0.02004 0.000001000.00000 77 D31 -0.18606 0.09767 0.000001000.00000 78 D32 -0.11466 0.09504 0.000001000.00000 79 D33 -0.08461 0.09077 0.000001000.00000 80 D34 -0.01321 0.08813 0.000001000.00000 81 D35 -0.20035 -0.09182 0.000001000.00000 82 D36 -0.12895 -0.09446 0.000001000.00000 83 D37 0.10787 0.03510 0.000001000.00000 84 D38 0.10509 -0.07572 0.000001000.00000 85 D39 -0.03042 0.11166 0.000001000.00000 86 D40 0.03915 0.03085 0.000001000.00000 87 D41 0.03638 -0.07997 0.000001000.00000 88 D42 -0.09914 0.10741 0.000001000.00000 RFO step: Lambda0=1.603277451D-03 Lambda=-3.70575296D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03329171 RMS(Int)= 0.00121789 Iteration 2 RMS(Cart)= 0.00147117 RMS(Int)= 0.00040529 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00040529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57411 -0.00215 0.00000 0.01112 0.01111 2.58521 R2 4.32842 0.00499 0.00000 -0.20677 -0.20682 4.12161 R3 2.02731 0.00010 0.00000 0.00073 0.00073 2.02803 R4 2.02802 -0.00019 0.00000 -0.00077 -0.00077 2.02725 R5 2.63379 0.00123 0.00000 -0.00334 -0.00328 2.63052 R6 2.03593 -0.00071 0.00000 0.00065 0.00065 2.03658 R7 4.09929 -0.01046 0.00000 -0.06159 -0.06154 4.03775 R8 2.02755 0.00019 0.00000 0.00088 0.00088 2.02842 R9 2.02652 0.00049 0.00000 0.00188 0.00188 2.02840 R10 2.62797 0.00310 0.00000 -0.00182 -0.00186 2.62611 R11 2.02497 0.00089 0.00000 0.00023 0.00023 2.02520 R12 2.02752 0.00091 0.00000 0.00028 0.00028 2.02780 R13 2.57958 -0.00252 0.00000 0.01172 0.01170 2.59129 R14 2.03405 -0.00056 0.00000 0.00125 0.00125 2.03530 R15 2.02724 -0.00009 0.00000 -0.00088 -0.00088 2.02636 R16 2.02670 0.00022 0.00000 0.00074 0.00074 2.02744 A1 1.74320 -0.00138 0.00000 0.03741 0.03746 1.78067 A2 2.09951 0.00034 0.00000 -0.00368 -0.00519 2.09432 A3 2.10752 -0.00015 0.00000 -0.01369 -0.01443 2.09308 A4 1.73117 0.00066 0.00000 0.02889 0.02867 1.75984 A5 1.55134 0.00017 0.00000 0.00316 0.00348 1.55483 A6 2.01831 0.00002 0.00000 -0.00843 -0.00910 2.00921 A7 2.15599 -0.00036 0.00000 -0.02150 -0.02166 2.13433 A8 2.04729 0.00008 0.00000 0.00413 0.00386 2.05115 A9 2.03865 0.00008 0.00000 0.00692 0.00663 2.04528 A10 1.78118 0.00238 0.00000 0.02480 0.02504 1.80622 A11 2.08259 -0.00091 0.00000 -0.00984 -0.01000 2.07259 A12 2.08933 -0.00083 0.00000 -0.00564 -0.00725 2.08209 A13 1.78316 -0.00079 0.00000 -0.02575 -0.02571 1.75745 A14 1.54836 0.00326 0.00000 0.05509 0.05494 1.60330 A15 2.01739 -0.00046 0.00000 -0.00867 -0.00860 2.00879 A16 1.79798 0.00058 0.00000 0.01099 0.01088 1.80886 A17 1.76813 -0.00026 0.00000 -0.03083 -0.03100 1.73713 A18 1.54820 0.00427 0.00000 0.04256 0.04238 1.59057 A19 2.12874 -0.00124 0.00000 -0.01445 -0.01454 2.11419 A20 2.04871 -0.00061 0.00000 0.00742 0.00681 2.05551 A21 2.00740 -0.00013 0.00000 -0.00119 -0.00078 2.00662 A22 2.11291 0.00036 0.00000 -0.01315 -0.01326 2.09965 A23 2.06297 -0.00059 0.00000 0.00090 0.00067 2.06364 A24 2.06274 0.00014 0.00000 0.00294 0.00275 2.06548 A25 1.75622 -0.00102 0.00000 0.05352 0.05355 1.80978 A26 1.52868 0.00005 0.00000 -0.00183 -0.00162 1.52706 A27 1.74863 0.00037 0.00000 0.01691 0.01685 1.76548 A28 2.08923 0.00000 0.00000 -0.00836 -0.00913 2.08010 A29 2.11228 0.00036 0.00000 -0.00945 -0.01105 2.10122 A30 2.01977 -0.00013 0.00000 -0.00882 -0.00936 2.01041 D1 1.20651 -0.00110 0.00000 -0.04815 -0.04814 1.15837 D2 -1.62017 -0.00039 0.00000 -0.01089 -0.01098 -1.63115 D3 3.07096 -0.00109 0.00000 0.01036 0.01025 3.08120 D4 0.24428 -0.00039 0.00000 0.04763 0.04741 0.29168 D5 -0.44501 -0.00042 0.00000 -0.07170 -0.07137 -0.51638 D6 3.01150 0.00029 0.00000 -0.03444 -0.03421 2.97729 D7 -0.04272 -0.00022 0.00000 -0.00396 -0.00391 -0.04663 D8 -2.13332 -0.00017 0.00000 0.00176 0.00191 -2.13141 D9 2.13034 -0.00006 0.00000 0.01039 0.01104 2.14138 D10 -2.19210 -0.00037 0.00000 -0.02061 -0.02113 -2.21323 D11 2.00048 -0.00032 0.00000 -0.01489 -0.01532 1.98517 D12 -0.01904 -0.00020 0.00000 -0.00626 -0.00618 -0.02522 D13 2.06993 -0.00045 0.00000 -0.01423 -0.01439 2.05554 D14 -0.02067 -0.00040 0.00000 -0.00851 -0.00857 -0.02924 D15 -2.04019 -0.00029 0.00000 0.00012 0.00056 -2.03963 D16 -1.16013 -0.00041 0.00000 0.05296 0.05296 -1.10717 D17 -3.10687 -0.00066 0.00000 0.07207 0.07210 -3.03477 D18 0.50626 0.00463 0.00000 0.13131 0.13115 0.63741 D19 1.66799 -0.00111 0.00000 0.01544 0.01548 1.68347 D20 -0.27875 -0.00136 0.00000 0.03455 0.03462 -0.24413 D21 -2.94882 0.00393 0.00000 0.09378 0.09367 -2.85515 D22 -0.09331 0.00023 0.00000 0.00998 0.01031 -0.08300 D23 -2.30808 0.00148 0.00000 0.03491 0.03526 -2.27282 D24 1.96333 0.00072 0.00000 0.02931 0.03012 1.99345 D25 2.06987 -0.00013 0.00000 -0.00119 -0.00127 2.06859 D26 -0.14491 0.00112 0.00000 0.02374 0.02368 -0.12123 D27 -2.15668 0.00037 0.00000 0.01813 0.01854 -2.13815 D28 -2.19015 0.00008 0.00000 0.00046 -0.00028 -2.19043 D29 1.87826 0.00133 0.00000 0.02539 0.02467 1.90293 D30 -0.13352 0.00058 0.00000 0.01978 0.01953 -0.11399 D31 1.24971 0.00032 0.00000 -0.07370 -0.07354 1.17617 D32 -1.56988 0.00061 0.00000 -0.04165 -0.04156 -1.61144 D33 -3.07128 -0.00019 0.00000 -0.11214 -0.11202 3.09988 D34 0.39231 0.00009 0.00000 -0.08009 -0.08004 0.31227 D35 -0.41484 -0.00478 0.00000 -0.13115 -0.13116 -0.54600 D36 3.04875 -0.00449 0.00000 -0.09909 -0.09917 2.94958 D37 -1.16051 0.00083 0.00000 0.04921 0.04926 -1.11126 D38 0.46801 0.00030 0.00000 0.07638 0.07615 0.54416 D39 -3.06005 0.00095 0.00000 -0.00529 -0.00502 -3.06507 D40 1.65913 0.00042 0.00000 0.01679 0.01686 1.67599 D41 -2.99554 -0.00012 0.00000 0.04397 0.04375 -2.95178 D42 -0.24041 0.00053 0.00000 -0.03771 -0.03742 -0.27783 Item Value Threshold Converged? Maximum Force 0.010460 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.098757 0.001800 NO RMS Displacement 0.033809 0.001200 NO Predicted change in Energy=-1.346070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771355 -0.106809 -1.796340 2 6 0 -1.608643 0.602314 -2.613419 3 6 0 -1.203377 1.085404 -3.854416 4 6 0 0.345572 2.474157 -3.367026 5 6 0 0.338408 2.498730 -1.977585 6 6 0 0.721034 1.392018 -1.264064 7 1 0 -1.104373 -0.414164 -0.823526 8 1 0 -2.469991 1.066525 -2.161701 9 1 0 -0.265460 3.241623 -1.484167 10 1 0 1.460471 0.733988 -1.676458 11 1 0 0.649633 1.384980 -0.193590 12 1 0 0.008936 -0.707831 -2.221507 13 1 0 -1.872384 1.718532 -4.405556 14 1 0 -0.535358 0.497207 -4.454355 15 1 0 0.013298 3.318105 -3.937874 16 1 0 1.078880 1.859274 -3.852460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368037 0.000000 3 C 2.417373 1.392009 0.000000 4 C 3.221174 2.809034 2.136686 0.000000 5 C 2.837826 2.791359 2.810176 1.389677 0.000000 6 C 2.181060 2.805670 3.241495 2.394670 1.371250 7 H 1.073189 2.119252 3.383016 4.112678 3.449408 8 H 2.096560 1.077711 2.114226 3.370701 3.157881 9 H 3.400791 3.169432 3.338719 2.123092 1.077036 10 H 2.387961 3.211649 3.458769 2.670058 2.112822 11 H 2.610259 3.401169 4.114005 3.368895 2.126014 12 H 1.072776 2.118168 2.711418 3.398615 3.232659 13 H 3.369294 2.127735 1.073395 2.562975 3.375108 14 H 2.735978 2.133549 1.073384 2.422117 3.302114 15 H 4.114837 3.429343 2.544055 1.071691 2.149374 16 H 3.393594 3.215268 2.409892 1.073065 2.114796 6 7 8 9 10 6 C 0.000000 7 H 2.605470 0.000000 8 H 3.330816 2.418276 0.000000 9 H 2.107761 3.808543 3.170183 0.000000 10 H 1.072305 2.936693 3.974238 3.050253 0.000000 11 H 1.072876 2.590420 3.702287 2.439284 1.811117 12 H 2.415190 1.811090 3.049097 4.027052 2.117280 13 H 4.086735 4.239005 2.411873 3.665587 4.418736 14 H 3.543609 3.786462 3.053390 4.052984 3.428719 15 H 3.370454 4.987803 3.793564 2.470675 3.726389 16 H 2.654463 4.371447 4.010188 3.054006 2.479287 11 12 13 14 15 11 H 0.000000 12 H 2.983756 0.000000 13 H 4.920618 3.767847 0.000000 14 H 4.510706 2.594992 1.811533 0.000000 15 H 4.261638 4.376539 2.516577 2.919802 0.000000 16 H 3.714369 3.224099 3.005942 2.196195 1.808577 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 1.083874 1.205198 -0.207027 2 6 0 1.390237 0.024793 0.412900 3 6 0 1.076234 -1.211361 -0.144787 4 6 0 -1.059339 -1.199499 -0.212687 5 6 0 -1.400858 -0.012114 0.423460 6 6 0 -1.096496 1.194145 -0.153279 7 1 0 1.292920 2.137714 0.281284 8 1 0 1.576432 0.053235 1.474024 9 1 0 -1.592412 -0.038462 1.482998 10 1 0 -1.076353 1.272158 -1.222552 11 1 0 -1.295916 2.110577 0.367727 12 1 0 1.040104 1.251672 -1.277901 13 1 0 1.252221 -2.098361 0.433518 14 1 0 1.144233 -1.340294 -1.208227 15 1 0 -1.256644 -2.149063 0.243297 16 1 0 -1.046493 -1.206146 -1.285655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5510839 3.7196807 2.3723754 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 228.6529493972 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= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.000623 0.000557 0.021611 Ang= 2.48 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=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602407256 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.003869389 -0.004107558 0.000456372 2 6 -0.001852804 0.000486974 -0.003009746 3 6 0.006033178 0.007862587 0.005041650 4 6 -0.009654623 -0.008349590 -0.002363218 5 6 0.000320135 -0.000838092 -0.001426802 6 6 0.004067302 0.003810832 0.003361531 7 1 0.000529763 0.000230117 0.000634662 8 1 0.001099379 -0.000175231 -0.000193452 9 1 0.000922706 -0.000375913 -0.000646196 10 1 0.001880740 0.001104053 0.000687401 11 1 -0.000365715 -0.000293860 0.000469478 12 1 -0.001175476 -0.001233562 -0.000994364 13 1 -0.000830312 -0.001686658 -0.001770995 14 1 -0.000362607 -0.000820286 -0.000266558 15 1 0.000912867 0.002504210 0.000950241 16 1 0.002344856 0.001881978 -0.000930004 ------------------------------------------------------------------- Cartesian Forces: Max 0.009654623 RMS 0.002960082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006000648 RMS 0.001332784 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10780 0.00773 0.01398 0.01846 0.02111 Eigenvalues --- 0.02642 0.04113 0.04422 0.05329 0.05847 Eigenvalues --- 0.06239 0.06390 0.06496 0.06765 0.06856 Eigenvalues --- 0.07778 0.08252 0.08369 0.08598 0.09738 Eigenvalues --- 0.10070 0.11062 0.15024 0.15112 0.15832 Eigenvalues --- 0.17711 0.20532 0.27393 0.36010 0.36030 Eigenvalues --- 0.36032 0.36033 0.36058 0.36060 0.36065 Eigenvalues --- 0.36177 0.36373 0.37033 0.39724 0.41589 Eigenvalues --- 0.43536 0.500781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D18 A18 1 0.58956 -0.57313 0.14243 -0.14170 -0.14074 A25 D36 R13 D3 D21 1 0.13880 0.13119 0.12559 0.12128 -0.11836 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02854 0.11778 -0.00934 -0.10780 2 R2 -0.51732 -0.57313 0.00045 0.00773 3 R3 0.00172 0.00040 -0.00079 0.01398 4 R4 0.00099 0.00187 -0.00034 0.01846 5 R5 -0.05501 -0.08486 -0.00037 0.02111 6 R6 0.00020 0.01289 0.00033 0.02642 7 R7 0.39899 0.58956 0.00028 0.04113 8 R8 -0.00492 0.00015 0.00189 0.04422 9 R9 -0.00442 -0.00022 0.00013 0.05329 10 R10 -0.06121 -0.09148 0.00121 0.05847 11 R11 -0.00517 -0.00825 0.00089 0.06239 12 R12 -0.00468 -0.00129 -0.00115 0.06390 13 R13 0.05279 0.12559 -0.00100 0.06496 14 R14 0.00003 0.01696 0.00067 0.06765 15 R15 0.00086 -0.00094 0.00307 0.06856 16 R16 0.00164 -0.00131 0.00024 0.07778 17 A1 0.13456 0.07491 0.00181 0.08252 18 A2 -0.03470 -0.03757 0.00141 0.08369 19 A3 -0.00712 -0.01499 0.00111 0.08598 20 A4 0.02995 0.00328 0.00094 0.09738 21 A5 -0.04794 0.05558 0.00042 0.10070 22 A6 -0.01212 -0.00574 -0.00075 0.11062 23 A7 0.00190 -0.01901 0.00030 0.15024 24 A8 -0.01545 -0.00149 -0.00059 0.15112 25 A9 -0.00086 0.02766 0.00199 0.15832 26 A10 -0.04680 -0.10877 -0.00242 0.17711 27 A11 0.02264 0.03372 -0.00193 0.20532 28 A12 0.03329 0.04676 0.00242 0.27393 29 A13 -0.04242 -0.00207 0.00079 0.36010 30 A14 -0.04759 -0.08032 0.00018 0.36030 31 A15 0.01424 0.01827 0.00026 0.36032 32 A16 0.00748 -0.09759 0.00030 0.36033 33 A17 -0.06303 0.05789 -0.00004 0.36058 34 A18 0.04044 -0.14074 0.00027 0.36060 35 A19 0.10120 0.05096 0.00071 0.36065 36 A20 0.07268 0.02452 0.00102 0.36177 37 A21 -0.17412 0.00874 -0.00010 0.36373 38 A22 -0.03113 -0.05039 -0.00253 0.37033 39 A23 0.01903 0.04604 0.00029 0.39724 40 A24 -0.02673 0.00733 0.00094 0.41589 41 A25 0.17042 0.13880 -0.00146 0.43536 42 A26 -0.07228 0.03096 0.00313 0.50078 43 A27 0.02694 -0.01567 0.000001000.00000 44 A28 -0.00586 -0.02734 0.000001000.00000 45 A29 -0.04506 -0.04506 0.000001000.00000 46 A30 -0.00961 0.00208 0.000001000.00000 47 D1 -0.05541 0.08180 0.000001000.00000 48 D2 -0.00837 0.05288 0.000001000.00000 49 D3 0.05964 0.12128 0.000001000.00000 50 D4 0.10668 0.09236 0.000001000.00000 51 D5 -0.07747 -0.02502 0.000001000.00000 52 D6 -0.03043 -0.05394 0.000001000.00000 53 D7 -0.00812 0.00378 0.000001000.00000 54 D8 0.00149 0.01201 0.000001000.00000 55 D9 0.02436 0.00447 0.000001000.00000 56 D10 -0.03246 0.01531 0.000001000.00000 57 D11 -0.02284 0.02353 0.000001000.00000 58 D12 0.00003 0.01600 0.000001000.00000 59 D13 -0.01248 0.00957 0.000001000.00000 60 D14 -0.00287 0.01780 0.000001000.00000 61 D15 0.02000 0.01026 0.000001000.00000 62 D16 0.14339 0.00496 0.000001000.00000 63 D17 0.21673 0.06539 0.000001000.00000 64 D18 0.06920 -0.14170 0.000001000.00000 65 D19 0.09372 0.02829 0.000001000.00000 66 D20 0.16707 0.08872 0.000001000.00000 67 D21 0.01954 -0.11836 0.000001000.00000 68 D22 0.00027 0.00888 0.000001000.00000 69 D23 -0.08722 -0.03420 0.000001000.00000 70 D24 0.08876 -0.02150 0.000001000.00000 71 D25 -0.01026 0.00334 0.000001000.00000 72 D26 -0.09775 -0.03974 0.000001000.00000 73 D27 0.07823 -0.02704 0.000001000.00000 74 D28 -0.01184 0.00367 0.000001000.00000 75 D29 -0.09933 -0.03941 0.000001000.00000 76 D30 0.07665 -0.02671 0.000001000.00000 77 D31 -0.20178 -0.07072 0.000001000.00000 78 D32 -0.07487 -0.08196 0.000001000.00000 79 D33 -0.22725 -0.04460 0.000001000.00000 80 D34 -0.10034 -0.05584 0.000001000.00000 81 D35 -0.27730 0.14243 0.000001000.00000 82 D36 -0.15038 0.13119 0.000001000.00000 83 D37 0.11458 -0.05615 0.000001000.00000 84 D38 0.12646 0.05312 0.000001000.00000 85 D39 -0.02142 -0.11529 0.000001000.00000 86 D40 -0.00336 -0.03722 0.000001000.00000 87 D41 0.00852 0.07205 0.000001000.00000 88 D42 -0.13936 -0.09635 0.000001000.00000 RFO step: Lambda0=8.024137513D-04 Lambda=-6.26342774D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01453399 RMS(Int)= 0.00022609 Iteration 2 RMS(Cart)= 0.00018613 RMS(Int)= 0.00011636 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58521 0.00179 0.00000 0.01701 0.01701 2.60222 R2 4.12161 0.00596 0.00000 -0.05122 -0.05124 4.07036 R3 2.02803 0.00035 0.00000 0.00097 0.00097 2.02900 R4 2.02725 0.00023 0.00000 0.00086 0.00086 2.02812 R5 2.63052 -0.00048 0.00000 -0.01048 -0.01046 2.62006 R6 2.03658 -0.00104 0.00000 -0.00153 -0.00153 2.03505 R7 4.03775 -0.00600 0.00000 0.04384 0.04386 4.08161 R8 2.02842 0.00043 0.00000 0.00119 0.00119 2.02962 R9 2.02840 0.00037 0.00000 0.00098 0.00098 2.02938 R10 2.62611 0.00059 0.00000 -0.00881 -0.00882 2.61729 R11 2.02520 0.00118 0.00000 0.00255 0.00255 2.02776 R12 2.02780 0.00094 0.00000 0.00250 0.00250 2.03030 R13 2.59129 0.00099 0.00000 0.01362 0.01360 2.60489 R14 2.03530 -0.00107 0.00000 -0.00129 -0.00129 2.03402 R15 2.02636 0.00036 0.00000 0.00094 0.00094 2.02731 R16 2.02744 0.00049 0.00000 0.00125 0.00125 2.02869 A1 1.78067 -0.00124 0.00000 0.01197 0.01199 1.79265 A2 2.09432 0.00054 0.00000 -0.00278 -0.00302 2.09130 A3 2.09308 -0.00058 0.00000 -0.01192 -0.01246 2.08063 A4 1.75984 0.00015 0.00000 0.00571 0.00576 1.76560 A5 1.55483 0.00141 0.00000 0.02848 0.02859 1.58342 A6 2.00921 -0.00009 0.00000 -0.00559 -0.00601 2.00321 A7 2.13433 0.00185 0.00000 0.00225 0.00215 2.13647 A8 2.05115 -0.00072 0.00000 -0.00282 -0.00277 2.04839 A9 2.04528 -0.00114 0.00000 -0.00105 -0.00101 2.04427 A10 1.80622 0.00063 0.00000 -0.00983 -0.00984 1.79638 A11 2.07259 -0.00064 0.00000 0.00477 0.00478 2.07737 A12 2.08209 0.00014 0.00000 0.00437 0.00425 2.08634 A13 1.75745 0.00062 0.00000 0.00536 0.00538 1.76283 A14 1.60330 0.00059 0.00000 -0.00974 -0.00971 1.59359 A15 2.00879 -0.00043 0.00000 -0.00199 -0.00200 2.00679 A16 1.80886 0.00032 0.00000 -0.00599 -0.00606 1.80280 A17 1.73713 0.00062 0.00000 0.02278 0.02282 1.75995 A18 1.59057 0.00217 0.00000 -0.00957 -0.00951 1.58106 A19 2.11419 -0.00099 0.00000 -0.00125 -0.00129 2.11290 A20 2.05551 -0.00028 0.00000 0.00620 0.00617 2.06169 A21 2.00662 -0.00016 0.00000 -0.00891 -0.00885 1.99777 A22 2.09965 0.00284 0.00000 0.00991 0.00994 2.10960 A23 2.06364 -0.00190 0.00000 -0.00481 -0.00483 2.05881 A24 2.06548 -0.00077 0.00000 -0.00539 -0.00541 2.06008 A25 1.80978 -0.00280 0.00000 0.00458 0.00454 1.81432 A26 1.52706 0.00213 0.00000 0.03322 0.03323 1.56030 A27 1.76548 0.00093 0.00000 0.00671 0.00681 1.77229 A28 2.08010 -0.00044 0.00000 -0.00708 -0.00745 2.07265 A29 2.10122 0.00075 0.00000 -0.00575 -0.00595 2.09527 A30 2.01041 -0.00038 0.00000 -0.00674 -0.00719 2.00322 D1 1.15837 -0.00041 0.00000 -0.00151 -0.00159 1.15678 D2 -1.63115 -0.00011 0.00000 0.00398 0.00390 -1.62725 D3 3.08120 -0.00084 0.00000 0.01262 0.01253 3.09374 D4 0.29168 -0.00054 0.00000 0.01811 0.01803 0.30971 D5 -0.51638 -0.00117 0.00000 -0.03921 -0.03906 -0.55544 D6 2.97729 -0.00087 0.00000 -0.03372 -0.03357 2.94372 D7 -0.04663 -0.00004 0.00000 0.00944 0.00948 -0.03715 D8 -2.13141 0.00012 0.00000 0.00788 0.00782 -2.12359 D9 2.14138 0.00004 0.00000 0.00791 0.00779 2.14917 D10 -2.21323 -0.00022 0.00000 0.00576 0.00588 -2.20735 D11 1.98517 -0.00006 0.00000 0.00420 0.00423 1.98939 D12 -0.02522 -0.00014 0.00000 0.00423 0.00419 -0.02103 D13 2.05554 -0.00043 0.00000 0.00523 0.00538 2.06092 D14 -0.02924 -0.00027 0.00000 0.00367 0.00372 -0.02552 D15 -2.03963 -0.00035 0.00000 0.00369 0.00369 -2.03595 D16 -1.10717 -0.00054 0.00000 -0.00187 -0.00187 -1.10904 D17 -3.03477 -0.00143 0.00000 -0.00403 -0.00402 -3.03878 D18 0.63741 0.00060 0.00000 -0.01805 -0.01808 0.61933 D19 1.68347 -0.00077 0.00000 -0.00769 -0.00769 1.67578 D20 -0.24413 -0.00165 0.00000 -0.00984 -0.00983 -0.25396 D21 -2.85515 0.00038 0.00000 -0.02386 -0.02389 -2.87904 D22 -0.08300 0.00046 0.00000 0.02000 0.01998 -0.06302 D23 -2.27282 0.00117 0.00000 0.01413 0.01412 -2.25870 D24 1.99345 0.00085 0.00000 0.02275 0.02280 2.01624 D25 2.06859 0.00026 0.00000 0.02367 0.02364 2.09223 D26 -0.12123 0.00097 0.00000 0.01780 0.01778 -0.10345 D27 -2.13815 0.00064 0.00000 0.02642 0.02646 -2.11169 D28 -2.19043 0.00003 0.00000 0.02012 0.02005 -2.17038 D29 1.90293 0.00074 0.00000 0.01425 0.01419 1.91712 D30 -0.11399 0.00041 0.00000 0.02287 0.02287 -0.09112 D31 1.17617 0.00136 0.00000 -0.01592 -0.01594 1.16023 D32 -1.61144 0.00101 0.00000 -0.01385 -0.01384 -1.62528 D33 3.09988 0.00190 0.00000 0.00787 0.00783 3.10771 D34 0.31227 0.00155 0.00000 0.00994 0.00993 0.32220 D35 -0.54600 -0.00129 0.00000 -0.00327 -0.00326 -0.54926 D36 2.94958 -0.00164 0.00000 -0.00120 -0.00116 2.94842 D37 -1.11126 0.00018 0.00000 -0.00453 -0.00445 -1.11570 D38 0.54416 0.00094 0.00000 0.03533 0.03525 0.57941 D39 -3.06507 0.00067 0.00000 -0.01348 -0.01336 -3.07843 D40 1.67599 0.00030 0.00000 -0.00649 -0.00643 1.66956 D41 -2.95178 0.00106 0.00000 0.03337 0.03326 -2.91852 D42 -0.27783 0.00079 0.00000 -0.01543 -0.01534 -0.29317 Item Value Threshold Converged? Maximum Force 0.006001 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.051330 0.001800 NO RMS Displacement 0.014543 0.001200 NO Predicted change in Energy= 8.897684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765690 -0.096500 -1.786117 2 6 0 -1.610615 0.604246 -2.617553 3 6 0 -1.210865 1.072706 -3.859752 4 6 0 0.344173 2.487689 -3.364943 5 6 0 0.339914 2.494159 -1.979953 6 6 0 0.717096 1.376790 -1.266272 7 1 0 -1.104981 -0.401797 -0.814256 8 1 0 -2.469426 1.074017 -2.168686 9 1 0 -0.261266 3.234261 -1.480579 10 1 0 1.477633 0.737927 -1.671671 11 1 0 0.653614 1.376653 -0.194614 12 1 0 -0.009830 -0.725146 -2.216594 13 1 0 -1.881823 1.694119 -4.422952 14 1 0 -0.527858 0.491199 -4.450184 15 1 0 0.021828 3.345268 -3.923577 16 1 0 1.073386 1.878463 -3.866341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377037 0.000000 3 C 2.421815 1.386474 0.000000 4 C 3.225293 2.815518 2.159897 0.000000 5 C 2.823375 2.789780 2.821186 1.385011 0.000000 6 C 2.153944 2.800183 3.245865 2.403661 1.378449 7 H 1.073703 2.125952 3.385324 4.117667 3.439932 8 H 2.102186 1.076904 2.108004 3.368358 3.153540 9 H 3.382568 3.167086 3.351794 2.115361 1.076356 10 H 2.396218 3.232621 3.482499 2.685809 2.115135 11 H 2.591811 3.404994 4.123336 3.373594 2.129474 12 H 1.073234 2.119096 2.715644 3.430208 3.246882 13 H 3.377124 2.126226 1.074026 2.589246 3.397709 14 H 2.738469 2.131591 1.073900 2.433960 3.296502 15 H 4.127310 3.447284 2.586145 1.073043 2.145516 16 H 3.407347 3.222881 2.422208 1.074387 2.115543 6 7 8 9 10 6 C 0.000000 7 H 2.586050 0.000000 8 H 3.325650 2.423679 0.000000 9 H 2.110289 3.791670 3.164825 0.000000 10 H 1.072805 2.950258 3.992400 3.048273 0.000000 11 H 1.073536 2.576722 3.707011 2.437502 1.807947 12 H 2.418608 1.808442 3.047769 4.035077 2.156401 13 H 4.101184 4.244883 2.410709 3.695376 4.446324 14 H 3.531498 3.788204 3.051983 4.051422 3.435550 15 H 3.379286 4.997807 3.800602 2.461850 3.740144 16 H 2.671887 4.388632 4.010073 3.051449 2.506156 11 12 13 14 15 11 H 0.000000 12 H 2.991006 0.000000 13 H 4.940452 3.771633 0.000000 14 H 4.504418 2.595529 1.811348 0.000000 15 H 4.263773 4.413962 2.568960 2.953841 0.000000 16 H 3.729557 3.267078 3.012816 2.197580 1.805704 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 1.061660 1.216916 -0.200011 2 6 0 1.390374 0.028141 0.412356 3 6 0 1.097615 -1.204148 -0.151618 4 6 0 -1.061642 -1.210858 -0.203794 5 6 0 -1.398962 -0.021071 0.419807 6 6 0 -1.091730 1.192177 -0.157914 7 1 0 1.268527 2.147316 0.294358 8 1 0 1.572445 0.051728 1.473495 9 1 0 -1.590957 -0.043005 1.478674 10 1 0 -1.102291 1.271785 -1.227709 11 1 0 -1.306935 2.105665 0.363341 12 1 0 1.053655 1.269246 -1.271938 13 1 0 1.291748 -2.095795 0.414782 14 1 0 1.148231 -1.323991 -1.217609 15 1 0 -1.271670 -2.156648 0.257497 16 1 0 -1.046648 -1.233252 -1.277843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339329 3.7211696 2.3661299 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 228.4235163513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000475 -0.000243 -0.003256 Ang= -0.38 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=4724505. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602400907 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 0.000177211 -0.000340892 0.000606757 2 6 -0.001177594 0.001399864 -0.004667998 3 6 0.000686083 0.001963790 0.005046248 4 6 -0.001452315 -0.003738354 0.001315276 5 6 -0.000457444 0.000946324 -0.004602449 6 6 0.000584777 -0.001133024 0.001378710 7 1 0.000173139 0.000450621 0.000271295 8 1 0.000599189 0.000157551 0.000126694 9 1 0.000405804 -0.000010748 -0.000226829 10 1 0.001468097 0.000442590 0.000331502 11 1 -0.000495420 -0.000014154 0.000147429 12 1 -0.000376576 -0.000928804 -0.000614272 13 1 -0.000015329 -0.000963387 -0.000852834 14 1 0.000241179 -0.000019705 0.000522207 15 1 -0.001076170 0.000863449 0.001368779 16 1 0.000715367 0.000924877 -0.000150513 ------------------------------------------------------------------- Cartesian Forces: Max 0.005046248 RMS 0.001522467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003842991 RMS 0.000778720 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09354 -0.00366 0.00970 0.01856 0.02101 Eigenvalues --- 0.02651 0.04087 0.04186 0.05380 0.05894 Eigenvalues --- 0.06261 0.06341 0.06442 0.06751 0.06782 Eigenvalues --- 0.07798 0.08116 0.08319 0.08525 0.09700 Eigenvalues --- 0.10101 0.11088 0.15037 0.15087 0.15734 Eigenvalues --- 0.17644 0.20535 0.27348 0.36001 0.36029 Eigenvalues --- 0.36031 0.36036 0.36058 0.36060 0.36066 Eigenvalues --- 0.36175 0.36373 0.36978 0.39707 0.41632 Eigenvalues --- 0.43521 0.499721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D18 D36 1 0.58565 -0.56495 0.15870 -0.15043 0.14360 R13 A18 D21 A25 R1 1 0.13541 -0.13375 -0.12783 0.12599 0.12438 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03072 0.12438 -0.00142 -0.09354 2 R2 -0.51788 -0.56495 -0.00250 -0.00366 3 R3 0.00189 0.00064 -0.00059 0.00970 4 R4 0.00116 0.00602 -0.00001 0.01856 5 R5 -0.05456 -0.11108 -0.00018 0.02101 6 R6 0.00000 0.01020 -0.00002 0.02651 7 R7 0.40378 0.58565 0.00089 0.04087 8 R8 -0.00466 -0.00104 0.00071 0.04186 9 R9 -0.00419 -0.00158 -0.00022 0.05380 10 R10 -0.06241 -0.11563 -0.00025 0.05894 11 R11 -0.00472 -0.00659 0.00067 0.06261 12 R12 -0.00426 -0.00148 -0.00090 0.06341 13 R13 0.05449 0.13541 0.00044 0.06442 14 R14 -0.00014 0.01446 0.00039 0.06751 15 R15 0.00105 0.00416 -0.00025 0.06782 16 R16 0.00185 -0.00025 -0.00034 0.07798 17 A1 0.13346 0.07250 0.00083 0.08116 18 A2 -0.03628 -0.04228 0.00019 0.08319 19 A3 -0.01276 -0.01535 0.00019 0.08525 20 A4 0.03094 -0.00525 0.00065 0.09700 21 A5 -0.04141 0.05789 -0.00011 0.10101 22 A6 -0.01410 -0.00253 0.00055 0.11088 23 A7 0.00179 -0.01671 0.00008 0.15037 24 A8 -0.01519 -0.00299 -0.00026 0.15087 25 A9 -0.00079 0.02685 0.00136 0.15734 26 A10 -0.04978 -0.10732 -0.00091 0.17644 27 A11 0.02253 0.03006 -0.00028 0.20535 28 A12 0.03255 0.04951 0.00077 0.27348 29 A13 -0.04079 0.00276 0.00062 0.36001 30 A14 -0.04616 -0.09068 0.00039 0.36029 31 A15 0.01320 0.01853 0.00023 0.36031 32 A16 0.00644 -0.10305 -0.00047 0.36036 33 A17 -0.05979 0.04860 0.00012 0.36058 34 A18 0.04276 -0.13375 0.00008 0.36060 35 A19 0.10221 0.04398 -0.00012 0.36066 36 A20 0.07520 0.02328 0.00008 0.36175 37 A21 -0.17969 0.02345 -0.00005 0.36373 38 A22 -0.03009 -0.04430 -0.00116 0.36978 39 A23 0.01826 0.04176 0.00011 0.39707 40 A24 -0.02709 0.00675 -0.00065 0.41632 41 A25 0.16813 0.12599 -0.00541 0.43521 42 A26 -0.06646 0.03993 0.00217 0.49972 43 A27 0.02989 -0.01762 0.000001000.00000 44 A28 -0.01028 -0.03182 0.000001000.00000 45 A29 -0.04814 -0.04535 0.000001000.00000 46 A30 -0.01131 0.00307 0.000001000.00000 47 D1 -0.05234 0.08778 0.000001000.00000 48 D2 -0.00673 0.05941 0.000001000.00000 49 D3 0.06281 0.11254 0.000001000.00000 50 D4 0.10843 0.08416 0.000001000.00000 51 D5 -0.07896 -0.01945 0.000001000.00000 52 D6 -0.03334 -0.04782 0.000001000.00000 53 D7 -0.00513 -0.00430 0.000001000.00000 54 D8 0.00248 0.00136 0.000001000.00000 55 D9 0.02621 -0.00911 0.000001000.00000 56 D10 -0.03039 0.01577 0.000001000.00000 57 D11 -0.02277 0.02143 0.000001000.00000 58 D12 0.00096 0.01095 0.000001000.00000 59 D13 -0.00998 0.00593 0.000001000.00000 60 D14 -0.00236 0.01159 0.000001000.00000 61 D15 0.02137 0.00111 0.000001000.00000 62 D16 0.13781 0.00735 0.000001000.00000 63 D17 0.21157 0.06317 0.000001000.00000 64 D18 0.06283 -0.15043 0.000001000.00000 65 D19 0.08953 0.02995 0.000001000.00000 66 D20 0.16329 0.08577 0.000001000.00000 67 D21 0.01455 -0.12783 0.000001000.00000 68 D22 0.00409 -0.00382 0.000001000.00000 69 D23 -0.08579 -0.03140 0.000001000.00000 70 D24 0.09484 -0.03139 0.000001000.00000 71 D25 -0.00685 -0.01108 0.000001000.00000 72 D26 -0.09674 -0.03866 0.000001000.00000 73 D27 0.08390 -0.03864 0.000001000.00000 74 D28 -0.00865 -0.01232 0.000001000.00000 75 D29 -0.09854 -0.03990 0.000001000.00000 76 D30 0.08210 -0.03989 0.000001000.00000 77 D31 -0.20131 -0.05036 0.000001000.00000 78 D32 -0.07403 -0.06546 0.000001000.00000 79 D33 -0.22197 -0.04352 0.000001000.00000 80 D34 -0.09469 -0.05861 0.000001000.00000 81 D35 -0.27885 0.15870 0.000001000.00000 82 D36 -0.15157 0.14360 0.000001000.00000 83 D37 0.11315 -0.06144 0.000001000.00000 84 D38 0.12934 0.04929 0.000001000.00000 85 D39 -0.02264 -0.10796 0.000001000.00000 86 D40 -0.00525 -0.03941 0.000001000.00000 87 D41 0.01094 0.07131 0.000001000.00000 88 D42 -0.14104 -0.08594 0.000001000.00000 RFO step: Lambda0=2.143560116D-05 Lambda=-4.97035540D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.06250067 RMS(Int)= 0.00409032 Iteration 2 RMS(Cart)= 0.00354949 RMS(Int)= 0.00147177 Iteration 3 RMS(Cart)= 0.00001693 RMS(Int)= 0.00147167 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00147167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60222 0.00121 0.00000 0.03149 0.03196 2.63418 R2 4.07036 0.00071 0.00000 -0.18325 -0.18348 3.88689 R3 2.02900 0.00006 0.00000 0.00219 0.00219 2.03120 R4 2.02812 0.00053 0.00000 0.00731 0.00731 2.03543 R5 2.62006 -0.00384 0.00000 -0.04478 -0.04418 2.57587 R6 2.03505 -0.00036 0.00000 -0.00619 -0.00619 2.02886 R7 4.08161 -0.00217 0.00000 -0.09063 -0.09039 3.99122 R8 2.02962 -0.00010 0.00000 0.00016 0.00016 2.02978 R9 2.02938 -0.00012 0.00000 -0.00040 -0.00040 2.02897 R10 2.61729 -0.00334 0.00000 -0.04250 -0.04299 2.57430 R11 2.02776 0.00030 0.00000 0.00523 0.00523 2.03299 R12 2.03030 0.00003 0.00000 0.00052 0.00052 2.03082 R13 2.60489 0.00164 0.00000 0.02437 0.02377 2.62866 R14 2.03402 -0.00034 0.00000 -0.00615 -0.00615 2.02787 R15 2.02731 0.00065 0.00000 0.00914 0.00914 2.03645 R16 2.02869 0.00018 0.00000 0.00382 0.00382 2.03251 A1 1.79265 -0.00012 0.00000 0.06858 0.06820 1.86086 A2 2.09130 -0.00003 0.00000 -0.01528 -0.01917 2.07213 A3 2.08063 -0.00016 0.00000 -0.04287 -0.04950 2.03113 A4 1.76560 -0.00021 0.00000 0.02402 0.02464 1.79024 A5 1.58342 0.00062 0.00000 0.07395 0.07556 1.65898 A6 2.00321 0.00006 0.00000 -0.02405 -0.02894 1.97427 A7 2.13647 0.00025 0.00000 -0.02110 -0.02337 2.11310 A8 2.04839 -0.00009 0.00000 -0.00284 -0.00330 2.04508 A9 2.04427 -0.00022 0.00000 -0.00157 -0.00216 2.04211 A10 1.79638 0.00045 0.00000 0.03263 0.03218 1.82856 A11 2.07737 -0.00026 0.00000 0.01610 0.01602 2.09340 A12 2.08634 0.00013 0.00000 -0.02082 -0.02136 2.06497 A13 1.76283 0.00018 0.00000 0.00251 0.00196 1.76479 A14 1.59359 -0.00017 0.00000 0.00067 0.00120 1.59479 A15 2.00679 -0.00010 0.00000 -0.01516 -0.01531 1.99148 A16 1.80280 0.00009 0.00000 0.02422 0.02181 1.82461 A17 1.75995 -0.00031 0.00000 -0.00117 0.00010 1.76005 A18 1.58106 0.00108 0.00000 0.03415 0.03346 1.61452 A19 2.11290 -0.00071 0.00000 -0.04542 -0.04550 2.06740 A20 2.06169 -0.00004 0.00000 0.03601 0.03538 2.09707 A21 1.99777 0.00040 0.00000 -0.01629 -0.01662 1.98114 A22 2.10960 0.00082 0.00000 0.03246 0.03157 2.14116 A23 2.05881 -0.00063 0.00000 -0.02906 -0.02959 2.02922 A24 2.06008 -0.00016 0.00000 -0.02382 -0.02428 2.03580 A25 1.81432 -0.00140 0.00000 0.01019 0.00806 1.82238 A26 1.56030 0.00138 0.00000 0.11283 0.11273 1.67302 A27 1.77229 0.00026 0.00000 0.02010 0.02169 1.79397 A28 2.07265 -0.00019 0.00000 -0.01049 -0.01386 2.05879 A29 2.09527 0.00028 0.00000 -0.02981 -0.03134 2.06393 A30 2.00322 -0.00016 0.00000 -0.02802 -0.03274 1.97047 D1 1.15678 -0.00018 0.00000 -0.09972 -0.10066 1.05612 D2 -1.62725 0.00010 0.00000 -0.01824 -0.01935 -1.64660 D3 3.09374 -0.00053 0.00000 -0.02891 -0.03047 3.06326 D4 0.30971 -0.00025 0.00000 0.05257 0.05083 0.36054 D5 -0.55544 -0.00080 0.00000 -0.21520 -0.21253 -0.76797 D6 2.94372 -0.00052 0.00000 -0.13372 -0.13122 2.81250 D7 -0.03715 -0.00011 0.00000 0.04760 0.04832 0.01117 D8 -2.12359 -0.00011 0.00000 0.02564 0.02529 -2.09830 D9 2.14917 -0.00027 0.00000 0.02772 0.02663 2.17580 D10 -2.20735 0.00005 0.00000 0.02762 0.02845 -2.17890 D11 1.98939 0.00004 0.00000 0.00565 0.00542 1.99481 D12 -0.02103 -0.00012 0.00000 0.00773 0.00676 -0.01427 D13 2.06092 -0.00012 0.00000 0.03307 0.03521 2.09613 D14 -0.02552 -0.00013 0.00000 0.01110 0.01218 -0.01334 D15 -2.03595 -0.00029 0.00000 0.01319 0.01352 -2.02243 D16 -1.10904 -0.00016 0.00000 0.04682 0.04692 -1.06212 D17 -3.03878 -0.00057 0.00000 0.01429 0.01398 -3.02481 D18 0.61933 -0.00005 0.00000 0.06081 0.06040 0.67973 D19 1.67578 -0.00042 0.00000 -0.03472 -0.03446 1.64131 D20 -0.25396 -0.00082 0.00000 -0.06725 -0.06741 -0.32138 D21 -2.87904 -0.00030 0.00000 -0.02072 -0.02098 -2.90002 D22 -0.06302 0.00014 0.00000 0.09336 0.09235 0.02933 D23 -2.25870 0.00102 0.00000 0.13421 0.13386 -2.12484 D24 2.01624 0.00041 0.00000 0.14362 0.14342 2.15966 D25 2.09223 0.00010 0.00000 0.12458 0.12400 2.21623 D26 -0.10345 0.00098 0.00000 0.16543 0.16550 0.06205 D27 -2.11169 0.00037 0.00000 0.17484 0.17506 -1.93663 D28 -2.17038 -0.00002 0.00000 0.10948 0.10880 -2.06158 D29 1.91712 0.00086 0.00000 0.15034 0.15031 2.06743 D30 -0.09112 0.00025 0.00000 0.15975 0.15986 0.06875 D31 1.16023 0.00078 0.00000 -0.10099 -0.10111 1.05912 D32 -1.62528 0.00073 0.00000 -0.03169 -0.03129 -1.65657 D33 3.10771 0.00011 0.00000 -0.10688 -0.10778 2.99993 D34 0.32220 0.00005 0.00000 -0.03759 -0.03797 0.28423 D35 -0.54926 -0.00052 0.00000 -0.16631 -0.16676 -0.71602 D36 2.94842 -0.00058 0.00000 -0.09701 -0.09694 2.85147 D37 -1.11570 -0.00011 0.00000 0.03491 0.03609 -1.07961 D38 0.57941 0.00064 0.00000 0.17115 0.17038 0.74978 D39 -3.07843 0.00044 0.00000 0.01726 0.01916 -3.05927 D40 1.66956 -0.00015 0.00000 -0.03547 -0.03496 1.63459 D41 -2.91852 0.00061 0.00000 0.10078 0.09932 -2.81920 D42 -0.29317 0.00040 0.00000 -0.05311 -0.05190 -0.34507 Item Value Threshold Converged? Maximum Force 0.003843 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.216621 0.001800 NO RMS Displacement 0.062636 0.001200 NO Predicted change in Energy=-2.652746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758306 -0.037663 -1.756639 2 6 0 -1.622022 0.603714 -2.643049 3 6 0 -1.178730 1.067522 -3.845712 4 6 0 0.305632 2.489493 -3.360441 5 6 0 0.373843 2.462145 -2.000162 6 6 0 0.716553 1.317325 -1.288195 7 1 0 -1.129539 -0.323235 -0.789184 8 1 0 -2.487091 1.082592 -2.224711 9 1 0 -0.214054 3.194101 -1.480389 10 1 0 1.535104 0.720187 -1.655232 11 1 0 0.673827 1.353857 -0.214106 12 1 0 -0.087487 -0.764239 -2.183534 13 1 0 -1.830240 1.652400 -4.467939 14 1 0 -0.468761 0.473930 -4.390134 15 1 0 -0.092803 3.368337 -3.836103 16 1 0 1.049363 1.983589 -3.948515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393949 0.000000 3 C 2.400503 1.363093 0.000000 4 C 3.176580 2.790458 2.112065 0.000000 5 C 2.755015 2.801882 2.785949 1.362263 0.000000 6 C 2.056852 2.795318 3.193022 2.415996 1.391028 7 H 1.074864 2.130397 3.358420 4.072163 3.388947 8 H 2.112524 1.073627 2.083189 3.326943 3.184106 9 H 3.288894 3.169267 3.323807 2.073920 1.073102 10 H 2.417509 3.310104 3.504817 2.747687 2.121773 11 H 2.523240 3.425405 4.086871 3.365214 2.123273 12 H 1.077103 2.106478 2.703516 3.482302 3.264354 13 H 3.369942 2.115023 1.074111 2.547396 3.406405 14 H 2.698307 2.097417 1.073687 2.392163 3.221016 15 H 4.045726 3.377133 2.544225 1.075812 2.099910 16 H 3.486753 3.277894 2.411254 1.074665 2.116937 6 7 8 9 10 6 C 0.000000 7 H 2.519624 0.000000 8 H 3.345967 2.424878 0.000000 9 H 2.103630 3.699666 3.190483 0.000000 10 H 1.077643 2.989831 4.078443 3.034860 0.000000 11 H 1.075559 2.528928 3.755998 2.403811 1.794486 12 H 2.404375 1.795709 3.028297 4.022300 2.261730 13 H 4.087690 4.234071 2.405869 3.730195 4.483959 14 H 3.426121 3.746857 3.022115 3.991343 3.399383 15 H 3.369502 4.897575 3.681553 2.365258 3.797233 16 H 2.762602 4.477770 4.036062 3.025427 2.662946 11 12 13 14 15 11 H 0.000000 12 H 2.990748 0.000000 13 H 4.945157 3.754444 0.000000 14 H 4.418030 2.558812 1.802352 0.000000 15 H 4.214821 4.450753 2.522369 2.970839 0.000000 16 H 3.805707 3.458056 2.944758 2.186046 1.798528 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959016 1.253368 -0.160517 2 6 0 1.407821 0.056133 0.394725 3 6 0 1.116032 -1.141854 -0.186401 4 6 0 -0.992980 -1.252699 -0.161850 5 6 0 -1.391047 -0.073782 0.392638 6 6 0 -1.095709 1.161073 -0.175577 7 1 0 1.148176 2.170469 0.367194 8 1 0 1.610132 0.050066 1.449101 9 1 0 -1.577490 -0.085011 1.449360 10 1 0 -1.202626 1.264679 -1.242887 11 1 0 -1.377837 2.049222 0.361474 12 1 0 1.057372 1.352025 -1.228573 13 1 0 1.377297 -2.057032 0.311501 14 1 0 1.132701 -1.205508 -1.258070 15 1 0 -1.141507 -2.158803 0.398763 16 1 0 -1.045007 -1.393544 -1.225974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5736819 3.8322672 2.4039690 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 229.9802263570 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.002606 -0.003758 -0.018959 Ang= -2.23 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=4724577. 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) = -231.601355815 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008717086 -0.005572438 0.002830528 2 6 -0.003052211 0.009489577 0.009031656 3 6 -0.006835676 -0.011088655 -0.014528837 4 6 0.012951645 0.014265222 -0.009489657 5 6 -0.007299781 0.003210185 0.005714085 6 6 0.000636648 -0.010677736 0.001100995 7 1 -0.000345702 0.000636437 0.000374888 8 1 -0.002245376 0.000855794 0.001757834 9 1 -0.002413207 0.001275638 0.002540802 10 1 -0.002922762 -0.001683604 -0.001406810 11 1 -0.000819500 -0.000064432 -0.000127541 12 1 0.002955830 0.001809023 0.001668778 13 1 -0.000030666 0.000805643 0.000381872 14 1 0.003104608 0.001891774 -0.000093006 15 1 0.000086547 -0.000682813 -0.000413250 16 1 -0.002487482 -0.004469615 0.000657662 ------------------------------------------------------------------- Cartesian Forces: Max 0.014528837 RMS 0.005483828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010984254 RMS 0.002811801 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09483 0.00667 0.01296 0.01974 0.02191 Eigenvalues --- 0.02731 0.04034 0.04252 0.05395 0.05691 Eigenvalues --- 0.06177 0.06486 0.06664 0.06791 0.06983 Eigenvalues --- 0.07874 0.08203 0.08387 0.08569 0.09889 Eigenvalues --- 0.10421 0.11174 0.14664 0.14792 0.16124 Eigenvalues --- 0.18026 0.20712 0.27121 0.36001 0.36029 Eigenvalues --- 0.36031 0.36038 0.36058 0.36060 0.36066 Eigenvalues --- 0.36177 0.36373 0.37000 0.39602 0.41764 Eigenvalues --- 0.44127 0.500771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 D21 1 0.60812 -0.54968 -0.13897 -0.13039 0.12783 A25 D18 R10 R5 A18 1 -0.12772 0.12764 0.12210 0.11708 0.11703 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03519 -0.13039 -0.01259 -0.09483 2 R2 -0.51098 0.60812 -0.00176 0.00667 3 R3 0.00226 -0.00125 -0.00368 0.01296 4 R4 0.00213 -0.00760 0.00350 0.01974 5 R5 -0.05192 0.11708 0.00249 0.02191 6 R6 -0.00067 -0.00879 0.00242 0.02731 7 R7 0.38660 -0.54968 -0.00086 0.04034 8 R8 -0.00428 0.00087 -0.00029 0.04252 9 R9 -0.00388 0.00145 -0.00100 0.05395 10 R10 -0.06691 0.12210 0.00086 0.05691 11 R11 -0.00374 0.00521 0.00172 0.06177 12 R12 -0.00388 0.00134 -0.00098 0.06486 13 R13 0.05579 -0.13897 0.00293 0.06664 14 R14 -0.00078 -0.01301 -0.00241 0.06791 15 R15 0.00224 -0.00611 -0.00322 0.06983 16 R16 0.00240 -0.00072 0.00009 0.07874 17 A1 0.12939 -0.09161 0.00500 0.08203 18 A2 -0.04427 0.05285 0.00008 0.08387 19 A3 -0.03036 0.04149 0.00303 0.08569 20 A4 0.03324 -0.00302 0.00008 0.09889 21 A5 -0.02204 -0.07743 -0.00101 0.10421 22 A6 -0.02240 0.01784 -0.00170 0.11174 23 A7 -0.00240 0.02508 0.00137 0.14664 24 A8 -0.01438 0.00199 -0.00115 0.14792 25 A9 -0.00149 -0.02698 -0.00011 0.16124 26 A10 -0.05541 0.09543 0.00132 0.18026 27 A11 0.02668 -0.03697 -0.00163 0.20712 28 A12 0.03141 -0.04422 0.00035 0.27121 29 A13 -0.03529 -0.00269 -0.00004 0.36001 30 A14 -0.03829 0.08773 -0.00021 0.36029 31 A15 0.01179 -0.01593 0.00029 0.36031 32 A16 0.00636 0.09305 0.00095 0.36038 33 A17 -0.06258 -0.04488 0.00011 0.36058 34 A18 0.06000 0.11703 0.00004 0.36060 35 A19 0.10117 -0.03169 0.00029 0.36066 36 A20 0.08425 -0.03951 0.00078 0.36177 37 A21 -0.19753 -0.02016 -0.00008 0.36373 38 A22 -0.02938 0.03320 0.00313 0.37000 39 A23 0.01423 -0.03106 0.00057 0.39602 40 A24 -0.03361 0.00037 0.00265 0.41764 41 A25 0.15518 -0.12772 0.01587 0.44127 42 A26 -0.04878 -0.06541 0.01219 0.50077 43 A27 0.04044 0.00809 0.000001000.00000 44 A28 -0.02272 0.04568 0.000001000.00000 45 A29 -0.05652 0.06044 0.000001000.00000 46 A30 -0.01849 0.01223 0.000001000.00000 47 D1 -0.04905 -0.05656 0.000001000.00000 48 D2 -0.00285 -0.04981 0.000001000.00000 49 D3 0.06391 -0.09767 0.000001000.00000 50 D4 0.11010 -0.09093 0.000001000.00000 51 D5 -0.08564 0.07214 0.000001000.00000 52 D6 -0.03944 0.07888 0.000001000.00000 53 D7 0.00634 -0.01453 0.000001000.00000 54 D8 0.00582 -0.00484 0.000001000.00000 55 D9 0.03090 0.00010 0.000001000.00000 56 D10 -0.02312 -0.02921 0.000001000.00000 57 D11 -0.02364 -0.01952 0.000001000.00000 58 D12 0.00145 -0.01458 0.000001000.00000 59 D13 -0.00010 -0.02496 0.000001000.00000 60 D14 -0.00062 -0.01527 0.000001000.00000 61 D15 0.02447 -0.01034 0.000001000.00000 62 D16 0.12442 -0.01750 0.000001000.00000 63 D17 0.19575 -0.06463 0.000001000.00000 64 D18 0.05730 0.12764 0.000001000.00000 65 D19 0.07521 -0.01731 0.000001000.00000 66 D20 0.14654 -0.06444 0.000001000.00000 67 D21 0.00808 0.12783 0.000001000.00000 68 D22 0.01310 -0.02323 0.000001000.00000 69 D23 -0.07419 -0.00578 0.000001000.00000 70 D24 0.12336 -0.00597 0.000001000.00000 71 D25 0.00297 -0.02505 0.000001000.00000 72 D26 -0.08432 -0.00760 0.000001000.00000 73 D27 0.11322 -0.00779 0.000001000.00000 74 D28 0.00219 -0.02173 0.000001000.00000 75 D29 -0.08510 -0.00428 0.000001000.00000 76 D30 0.11245 -0.00447 0.000001000.00000 77 D31 -0.19696 0.07860 0.000001000.00000 78 D32 -0.06155 0.07294 0.000001000.00000 79 D33 -0.22067 0.07101 0.000001000.00000 80 D34 -0.08527 0.06535 0.000001000.00000 81 D35 -0.30667 -0.10904 0.000001000.00000 82 D36 -0.17126 -0.11469 0.000001000.00000 83 D37 0.11056 0.04565 0.000001000.00000 84 D38 0.13840 -0.09327 0.000001000.00000 85 D39 -0.01899 0.09360 0.000001000.00000 86 D40 -0.01451 0.04427 0.000001000.00000 87 D41 0.01334 -0.09466 0.000001000.00000 88 D42 -0.14406 0.09221 0.000001000.00000 RFO step: Lambda0=1.642766066D-03 Lambda=-3.87836884D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02898558 RMS(Int)= 0.00124448 Iteration 2 RMS(Cart)= 0.00098383 RMS(Int)= 0.00070492 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00070492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63418 0.00760 0.00000 -0.01869 -0.01857 2.61561 R2 3.88689 -0.00959 0.00000 0.13697 0.13682 4.02371 R3 2.03120 0.00029 0.00000 -0.00088 -0.00088 2.03032 R4 2.03543 -0.00004 0.00000 -0.00371 -0.00371 2.03172 R5 2.57587 0.01098 0.00000 0.03883 0.03908 2.61495 R6 2.02886 0.00288 0.00000 0.00529 0.00529 2.03415 R7 3.99122 0.00844 0.00000 0.02632 0.02647 4.01769 R8 2.02978 0.00024 0.00000 -0.00001 -0.00001 2.02977 R9 2.02897 0.00105 0.00000 0.00130 0.00130 2.03027 R10 2.57430 0.01062 0.00000 0.03925 0.03908 2.61338 R11 2.03299 -0.00041 0.00000 -0.00259 -0.00259 2.03040 R12 2.03082 0.00002 0.00000 -0.00027 -0.00027 2.03055 R13 2.62866 0.00807 0.00000 -0.01434 -0.01454 2.61413 R14 2.02787 0.00342 0.00000 0.00561 0.00561 2.03348 R15 2.03645 -0.00081 0.00000 -0.00536 -0.00536 2.03109 R16 2.03251 -0.00010 0.00000 -0.00201 -0.00201 2.03050 A1 1.86086 -0.00029 0.00000 -0.04405 -0.04394 1.81692 A2 2.07213 -0.00029 0.00000 0.01575 0.01370 2.08584 A3 2.03113 0.00191 0.00000 0.04156 0.03837 2.06950 A4 1.79024 -0.00076 0.00000 -0.01955 -0.01924 1.77100 A5 1.65898 -0.00154 0.00000 -0.05646 -0.05538 1.60360 A6 1.97427 0.00010 0.00000 0.02205 0.01950 1.99376 A7 2.11310 -0.00029 0.00000 0.01456 0.01369 2.12678 A8 2.04508 -0.00030 0.00000 0.00367 0.00323 2.04831 A9 2.04211 0.00141 0.00000 0.00477 0.00437 2.04648 A10 1.82856 -0.00161 0.00000 -0.01320 -0.01301 1.81555 A11 2.09340 0.00073 0.00000 -0.00603 -0.00601 2.08738 A12 2.06497 0.00076 0.00000 0.00753 0.00737 2.07235 A13 1.76479 -0.00016 0.00000 0.00283 0.00269 1.76748 A14 1.59479 -0.00113 0.00000 -0.00208 -0.00212 1.59267 A15 1.99148 0.00007 0.00000 0.00618 0.00618 1.99767 A16 1.82461 -0.00313 0.00000 -0.01121 -0.01173 1.81289 A17 1.76005 0.00144 0.00000 -0.00343 -0.00310 1.75695 A18 1.61452 -0.00199 0.00000 -0.01680 -0.01704 1.59748 A19 2.06740 0.00088 0.00000 0.02257 0.02250 2.08990 A20 2.09707 0.00066 0.00000 -0.01697 -0.01716 2.07991 A21 1.98114 0.00053 0.00000 0.01093 0.01081 1.99195 A22 2.14116 -0.00104 0.00000 -0.01060 -0.01087 2.13030 A23 2.02922 0.00209 0.00000 0.01610 0.01592 2.04514 A24 2.03580 -0.00071 0.00000 0.00832 0.00813 2.04393 A25 1.82238 0.00323 0.00000 -0.01278 -0.01336 1.80903 A26 1.67302 -0.00230 0.00000 -0.07058 -0.07034 1.60269 A27 1.79397 -0.00232 0.00000 -0.02104 -0.02034 1.77363 A28 2.05879 0.00058 0.00000 0.01905 0.01715 2.07594 A29 2.06393 -0.00079 0.00000 0.02044 0.01937 2.08330 A30 1.97047 0.00099 0.00000 0.02554 0.02310 1.99357 D1 1.05612 0.00255 0.00000 0.05209 0.05175 1.10787 D2 -1.64660 0.00014 0.00000 -0.00653 -0.00693 -1.65353 D3 3.06326 0.00119 0.00000 0.00348 0.00282 3.06608 D4 0.36054 -0.00122 0.00000 -0.05514 -0.05587 0.30468 D5 -0.76797 0.00374 0.00000 0.12757 0.12881 -0.63916 D6 2.81250 0.00133 0.00000 0.06896 0.07013 2.88262 D7 0.01117 -0.00015 0.00000 -0.01862 -0.01836 -0.00719 D8 -2.09830 -0.00082 0.00000 -0.01001 -0.01022 -2.10853 D9 2.17580 -0.00066 0.00000 -0.01109 -0.01162 2.16418 D10 -2.17890 0.00073 0.00000 -0.00505 -0.00462 -2.18352 D11 1.99481 0.00006 0.00000 0.00356 0.00351 1.99833 D12 -0.01427 0.00022 0.00000 0.00248 0.00212 -0.01215 D13 2.09613 0.00122 0.00000 -0.00789 -0.00702 2.08912 D14 -0.01334 0.00055 0.00000 0.00071 0.00112 -0.01222 D15 -2.02243 0.00071 0.00000 -0.00036 -0.00027 -2.02270 D16 -1.06212 -0.00158 0.00000 -0.03786 -0.03782 -1.09994 D17 -3.02481 -0.00058 0.00000 -0.02862 -0.02873 -3.05354 D18 0.67973 -0.00361 0.00000 -0.04544 -0.04549 0.63425 D19 1.64131 0.00042 0.00000 0.02039 0.02053 1.66184 D20 -0.32138 0.00142 0.00000 0.02963 0.02961 -0.29176 D21 -2.90002 -0.00161 0.00000 0.01281 0.01286 -2.88716 D22 0.02933 -0.00015 0.00000 -0.03717 -0.03742 -0.00808 D23 -2.12484 -0.00050 0.00000 -0.05618 -0.05628 -2.18112 D24 2.15966 -0.00079 0.00000 -0.06308 -0.06314 2.09652 D25 2.21623 -0.00010 0.00000 -0.04825 -0.04839 2.16784 D26 0.06205 -0.00045 0.00000 -0.06727 -0.06725 -0.00520 D27 -1.93663 -0.00073 0.00000 -0.07416 -0.07411 -2.01074 D28 -2.06158 -0.00030 0.00000 -0.04205 -0.04221 -2.10379 D29 2.06743 -0.00065 0.00000 -0.06106 -0.06107 2.00635 D30 0.06875 -0.00094 0.00000 -0.06796 -0.06793 0.00081 D31 1.05912 -0.00059 0.00000 0.05761 0.05754 1.11666 D32 -1.65657 -0.00137 0.00000 0.01887 0.01893 -1.63765 D33 2.99993 -0.00051 0.00000 0.05674 0.05650 3.05643 D34 0.28423 -0.00130 0.00000 0.01800 0.01789 0.30212 D35 -0.71602 0.00361 0.00000 0.09188 0.09175 -0.62427 D36 2.85147 0.00282 0.00000 0.05315 0.05314 2.90461 D37 -1.07961 -0.00217 0.00000 -0.02831 -0.02789 -1.10750 D38 0.74978 -0.00271 0.00000 -0.11335 -0.11384 0.63594 D39 -3.05927 -0.00113 0.00000 -0.00368 -0.00288 -3.06215 D40 1.63459 -0.00075 0.00000 0.01229 0.01247 1.64706 D41 -2.81920 -0.00129 0.00000 -0.07274 -0.07349 -2.89269 D42 -0.34507 0.00029 0.00000 0.03693 0.03748 -0.30758 Item Value Threshold Converged? Maximum Force 0.010984 0.000450 NO RMS Force 0.002812 0.000300 NO Maximum Displacement 0.090015 0.001800 NO RMS Displacement 0.028955 0.001200 NO Predicted change in Energy=-1.359183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773097 -0.075101 -1.768961 2 6 0 -1.617704 0.608388 -2.626444 3 6 0 -1.188022 1.075841 -3.855951 4 6 0 0.321402 2.492008 -3.369858 5 6 0 0.357672 2.476589 -1.987479 6 6 0 0.729482 1.350472 -1.275274 7 1 0 -1.125476 -0.360157 -0.794844 8 1 0 -2.484876 1.078810 -2.195852 9 1 0 -0.240647 3.207446 -1.471927 10 1 0 1.505813 0.719422 -1.668083 11 1 0 0.672006 1.362799 -0.202387 12 1 0 -0.047104 -0.747250 -2.189769 13 1 0 -1.848969 1.671666 -4.457488 14 1 0 -0.486866 0.485687 -4.416640 15 1 0 -0.047744 3.360388 -3.883736 16 1 0 1.059419 1.937045 -3.919351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384122 0.000000 3 C 2.419165 1.383772 0.000000 4 C 3.217273 2.803716 2.126071 0.000000 5 C 2.799555 2.792949 2.800438 1.382941 0.000000 6 C 2.129255 2.808137 3.226784 2.420107 1.383336 7 H 1.074398 2.129583 3.381771 4.105971 3.416026 8 H 2.108064 1.076427 2.106601 3.354194 3.174474 9 H 3.338689 3.159794 3.335390 2.104731 1.076072 10 H 2.415548 3.269119 3.488631 2.727807 2.123176 11 H 2.570998 3.418765 4.109814 3.380962 2.127413 12 H 1.075142 2.120194 2.720573 3.467160 3.255442 13 H 3.381845 2.129969 1.074107 2.562501 3.408535 14 H 2.721510 2.121003 1.074372 2.402993 3.252347 15 H 4.098902 3.408675 2.553461 1.074441 2.131022 16 H 3.468577 3.256367 2.407631 1.074521 2.125014 6 7 8 9 10 6 C 0.000000 7 H 2.568644 0.000000 8 H 3.354603 2.425163 0.000000 9 H 2.104323 3.737532 3.176747 0.000000 10 H 1.074808 2.975183 4.041448 3.046122 0.000000 11 H 1.074496 2.559398 3.744389 2.418137 1.804835 12 H 2.416573 1.805144 3.045860 4.023975 2.198826 13 H 4.108292 4.250495 2.422985 3.722753 4.465659 14 H 3.477864 3.773683 3.045610 4.017453 3.402936 15 H 3.383478 4.954313 3.740878 2.424341 3.781185 16 H 2.728382 4.451229 4.033491 3.048602 2.598092 11 12 13 14 15 11 H 0.000000 12 H 2.986488 0.000000 13 H 4.955461 3.773648 0.000000 14 H 4.457829 2.583114 1.806527 0.000000 15 H 4.249792 4.443222 2.534834 2.956471 0.000000 16 H 3.780961 3.379539 2.969636 2.178241 1.803603 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 1.039075 1.227374 -0.179694 2 6 0 1.398367 0.025769 0.405839 3 6 0 1.085023 -1.191345 -0.173189 4 6 0 -1.040738 -1.227259 -0.178547 5 6 0 -1.394099 -0.026049 0.408612 6 6 0 -1.089877 1.192339 -0.171559 7 1 0 1.239581 2.148280 0.336118 8 1 0 1.599500 0.031360 1.463293 9 1 0 -1.576605 -0.032237 1.469076 10 1 0 -1.129735 1.283230 -1.241775 11 1 0 -1.319268 2.099415 0.356771 12 1 0 1.068947 1.306348 -1.251515 13 1 0 1.309012 -2.101621 0.351150 14 1 0 1.112661 -1.276385 -1.243834 15 1 0 -1.225355 -2.149311 0.341224 16 1 0 -1.065248 -1.314051 -1.249276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5219710 3.7681384 2.3748896 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 228.7163389583 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= 7.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.001855 0.001313 0.015934 Ang= 1.84 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=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602640367 A.U. after 13 cycles NFock= 13 Conv=0.73D-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 -0.000710149 -0.001742344 -0.001859824 2 6 0.000589152 0.002108285 0.000589707 3 6 -0.000116452 -0.002568042 0.000812246 4 6 0.001046455 0.000271636 -0.000072293 5 6 -0.001707051 -0.000360117 -0.000609482 6 6 0.001410433 0.000251559 -0.000813845 7 1 -0.000147486 0.000487237 -0.000076259 8 1 0.000369037 0.000605069 0.000413519 9 1 -0.000428835 0.000227462 0.000048544 10 1 -0.000741737 -0.000167156 -0.000632274 11 1 -0.000484140 0.000015937 -0.000229587 12 1 0.000629983 0.001088642 0.000196568 13 1 -0.000332887 -0.000243322 0.000208429 14 1 0.000268318 0.000123431 0.000170266 15 1 0.000239147 0.000388886 0.000972993 16 1 0.000116213 -0.000487163 0.000881292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002568042 RMS 0.000832736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001889695 RMS 0.000528455 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09163 0.00667 0.01199 0.01801 0.02185 Eigenvalues --- 0.02671 0.04123 0.04184 0.05376 0.05837 Eigenvalues --- 0.06291 0.06407 0.06502 0.06780 0.06813 Eigenvalues --- 0.07788 0.08184 0.08403 0.08515 0.09782 Eigenvalues --- 0.10189 0.11091 0.14951 0.14971 0.15862 Eigenvalues --- 0.17826 0.20595 0.27373 0.36003 0.36029 Eigenvalues --- 0.36032 0.36038 0.36059 0.36060 0.36066 Eigenvalues --- 0.36178 0.36373 0.36999 0.39660 0.41739 Eigenvalues --- 0.44472 0.502701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 D18 1 0.60326 -0.54994 -0.14155 -0.13412 0.12933 D21 A25 A18 R10 D36 1 0.12736 -0.12586 0.12201 0.11887 -0.11810 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03327 -0.13412 -0.00080 -0.09163 2 R2 -0.51698 0.60326 -0.00035 0.00667 3 R3 0.00208 -0.00159 -0.00149 0.01199 4 R4 0.00165 -0.00850 0.00106 0.01801 5 R5 -0.05211 0.11542 0.00017 0.02185 6 R6 -0.00012 -0.00853 0.00046 0.02671 7 R7 0.39329 -0.54994 0.00024 0.04123 8 R8 -0.00455 0.00081 0.00000 0.04184 9 R9 -0.00399 0.00164 -0.00002 0.05376 10 R10 -0.06349 0.11887 -0.00030 0.05837 11 R11 -0.00428 0.00470 0.00034 0.06291 12 R12 -0.00415 0.00110 0.00020 0.06407 13 R13 0.05473 -0.14155 0.00073 0.06502 14 R14 -0.00020 -0.01202 0.00015 0.06780 15 R15 0.00157 -0.00674 -0.00053 0.06813 16 R16 0.00211 -0.00121 -0.00040 0.07788 17 A1 0.13314 -0.08971 -0.00049 0.08184 18 A2 -0.03821 0.04647 0.00002 0.08403 19 A3 -0.01834 0.03147 0.00022 0.08515 20 A4 0.03131 -0.00246 -0.00017 0.09782 21 A5 -0.03574 -0.07664 -0.00023 0.10189 22 A6 -0.01669 0.01264 -0.00133 0.11091 23 A7 -0.00114 0.01988 0.00020 0.14951 24 A8 -0.01438 0.00373 0.00029 0.14971 25 A9 -0.00008 -0.02440 0.00027 0.15862 26 A10 -0.05020 0.09702 0.00012 0.17826 27 A11 0.02595 -0.03774 -0.00013 0.20595 28 A12 0.03149 -0.04364 -0.00278 0.27373 29 A13 -0.03835 -0.00284 -0.00035 0.36003 30 A14 -0.04471 0.08958 -0.00006 0.36029 31 A15 0.01255 -0.01490 -0.00019 0.36032 32 A16 0.00666 0.09345 0.00024 0.36038 33 A17 -0.06141 -0.04226 -0.00009 0.36059 34 A18 0.04783 0.12201 -0.00014 0.36060 35 A19 0.09992 -0.03453 -0.00006 0.36066 36 A20 0.07914 -0.03764 -0.00005 0.36178 37 A21 -0.18390 -0.01657 -0.00018 0.36373 38 A22 -0.02784 0.03028 0.00112 0.36999 39 A23 0.01542 -0.03088 -0.00014 0.39660 40 A24 -0.03082 0.00265 -0.00046 0.41739 41 A25 0.16262 -0.12586 -0.00248 0.44472 42 A26 -0.06087 -0.06579 -0.00097 0.50270 43 A27 0.03435 0.00886 0.000001000.00000 44 A28 -0.01308 0.03625 0.000001000.00000 45 A29 -0.05021 0.05393 0.000001000.00000 46 A30 -0.01343 0.00762 0.000001000.00000 47 D1 -0.05468 -0.05653 0.000001000.00000 48 D2 -0.00837 -0.04876 0.000001000.00000 49 D3 0.06043 -0.10032 0.000001000.00000 50 D4 0.10674 -0.09255 0.000001000.00000 51 D5 -0.08524 0.07736 0.000001000.00000 52 D6 -0.03892 0.08513 0.000001000.00000 53 D7 0.00224 -0.01234 0.000001000.00000 54 D8 0.00500 -0.00786 0.000001000.00000 55 D9 0.02905 -0.00094 0.000001000.00000 56 D10 -0.02519 -0.02525 0.000001000.00000 57 D11 -0.02242 -0.02078 0.000001000.00000 58 D12 0.00162 -0.01385 0.000001000.00000 59 D13 -0.00358 -0.01956 0.000001000.00000 60 D14 -0.00081 -0.01509 0.000001000.00000 61 D15 0.02323 -0.00816 0.000001000.00000 62 D16 0.13439 -0.02028 0.000001000.00000 63 D17 0.20532 -0.06710 0.000001000.00000 64 D18 0.06199 0.12933 0.000001000.00000 65 D19 0.08518 -0.02226 0.000001000.00000 66 D20 0.15610 -0.06908 0.000001000.00000 67 D21 0.01277 0.12736 0.000001000.00000 68 D22 0.00973 -0.02098 0.000001000.00000 69 D23 -0.07693 -0.00193 0.000001000.00000 70 D24 0.10809 -0.00686 0.000001000.00000 71 D25 0.00080 -0.02390 0.000001000.00000 72 D26 -0.08585 -0.00485 0.000001000.00000 73 D27 0.09916 -0.00978 0.000001000.00000 74 D28 -0.00116 -0.01886 0.000001000.00000 75 D29 -0.08782 0.00019 0.000001000.00000 76 D30 0.09720 -0.00475 0.000001000.00000 77 D31 -0.20232 0.07762 0.000001000.00000 78 D32 -0.07035 0.07174 0.000001000.00000 79 D33 -0.22582 0.07420 0.000001000.00000 80 D34 -0.09386 0.06832 0.000001000.00000 81 D35 -0.29101 -0.11222 0.000001000.00000 82 D36 -0.15905 -0.11810 0.000001000.00000 83 D37 0.11364 0.04706 0.000001000.00000 84 D38 0.13470 -0.09498 0.000001000.00000 85 D39 -0.01926 0.09835 0.000001000.00000 86 D40 -0.00857 0.04591 0.000001000.00000 87 D41 0.01249 -0.09613 0.000001000.00000 88 D42 -0.14147 0.09720 0.000001000.00000 RFO step: Lambda0=6.917831212D-06 Lambda=-3.56759994D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01352434 RMS(Int)= 0.00015219 Iteration 2 RMS(Cart)= 0.00015026 RMS(Int)= 0.00006261 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61561 -0.00153 0.00000 -0.01310 -0.01307 2.60255 R2 4.02371 -0.00093 0.00000 0.04107 0.04106 4.06477 R3 2.03032 -0.00015 0.00000 -0.00118 -0.00118 2.02914 R4 2.03172 -0.00033 0.00000 -0.00215 -0.00215 2.02957 R5 2.61495 -0.00169 0.00000 -0.00481 -0.00479 2.61016 R6 2.03415 0.00013 0.00000 -0.00026 -0.00026 2.03390 R7 4.01769 0.00053 0.00000 0.04208 0.04208 4.05978 R8 2.02977 -0.00005 0.00000 -0.00051 -0.00051 2.02926 R9 2.03027 0.00002 0.00000 -0.00070 -0.00070 2.02957 R10 2.61338 -0.00189 0.00000 -0.00619 -0.00620 2.60717 R11 2.03040 -0.00023 0.00000 -0.00178 -0.00178 2.02862 R12 2.03055 -0.00012 0.00000 -0.00073 -0.00073 2.02982 R13 2.61413 -0.00094 0.00000 -0.00929 -0.00932 2.60480 R14 2.03348 0.00042 0.00000 0.00045 0.00045 2.03393 R15 2.03109 -0.00021 0.00000 -0.00162 -0.00162 2.02947 R16 2.03050 -0.00020 0.00000 -0.00143 -0.00143 2.02907 A1 1.81692 -0.00013 0.00000 -0.01229 -0.01233 1.80459 A2 2.08584 -0.00007 0.00000 0.00043 0.00025 2.08608 A3 2.06950 0.00025 0.00000 0.00901 0.00875 2.07824 A4 1.77100 -0.00031 0.00000 -0.00665 -0.00665 1.76435 A5 1.60360 -0.00036 0.00000 -0.01561 -0.01554 1.58806 A6 1.99376 0.00026 0.00000 0.00965 0.00944 2.00320 A7 2.12678 -0.00109 0.00000 -0.00071 -0.00081 2.12598 A8 2.04831 0.00046 0.00000 0.00185 0.00187 2.05018 A9 2.04648 0.00071 0.00000 0.00248 0.00250 2.04898 A10 1.81555 0.00009 0.00000 -0.01004 -0.01009 1.80547 A11 2.08738 -0.00019 0.00000 -0.00454 -0.00453 2.08286 A12 2.07235 0.00001 0.00000 0.00463 0.00456 2.07691 A13 1.76748 -0.00016 0.00000 0.00292 0.00290 1.77038 A14 1.59267 0.00019 0.00000 -0.00328 -0.00324 1.58943 A15 1.99767 0.00014 0.00000 0.00603 0.00602 2.00369 A16 1.81289 -0.00027 0.00000 -0.00609 -0.00623 1.80666 A17 1.75695 0.00053 0.00000 0.00794 0.00801 1.76496 A18 1.59748 0.00022 0.00000 -0.00827 -0.00834 1.58914 A19 2.08990 -0.00047 0.00000 0.00410 0.00410 2.09400 A20 2.07991 -0.00029 0.00000 -0.00887 -0.00890 2.07101 A21 1.99195 0.00056 0.00000 0.00805 0.00806 2.00002 A22 2.13030 -0.00121 0.00000 -0.01153 -0.01157 2.11872 A23 2.04514 0.00054 0.00000 0.00707 0.00705 2.05219 A24 2.04393 0.00073 0.00000 0.00930 0.00928 2.05321 A25 1.80903 0.00042 0.00000 -0.00232 -0.00248 1.80655 A26 1.60269 -0.00026 0.00000 -0.01747 -0.01745 1.58524 A27 1.77363 -0.00063 0.00000 -0.00702 -0.00694 1.76669 A28 2.07594 -0.00003 0.00000 -0.00038 -0.00049 2.07545 A29 2.08330 -0.00008 0.00000 0.00451 0.00445 2.08775 A30 1.99357 0.00036 0.00000 0.00994 0.00978 2.00335 D1 1.10787 0.00069 0.00000 0.02334 0.02329 1.13116 D2 -1.65353 0.00029 0.00000 0.01208 0.01203 -1.64150 D3 3.06608 0.00017 0.00000 0.00644 0.00639 3.07247 D4 0.30468 -0.00022 0.00000 -0.00482 -0.00486 0.29981 D5 -0.63916 0.00110 0.00000 0.04612 0.04620 -0.59296 D6 2.88262 0.00070 0.00000 0.03486 0.03495 2.91757 D7 -0.00719 -0.00002 0.00000 -0.00212 -0.00210 -0.00929 D8 -2.10853 0.00001 0.00000 0.00394 0.00394 -2.10459 D9 2.16418 -0.00021 0.00000 -0.00114 -0.00117 2.16301 D10 -2.18352 0.00025 0.00000 0.00554 0.00557 -2.17795 D11 1.99833 0.00028 0.00000 0.01160 0.01160 2.00993 D12 -0.01215 0.00005 0.00000 0.00653 0.00649 -0.00566 D13 2.08912 0.00011 0.00000 0.00023 0.00030 2.08941 D14 -0.01222 0.00014 0.00000 0.00629 0.00633 -0.00589 D15 -2.02270 -0.00008 0.00000 0.00122 0.00122 -2.02148 D16 -1.09994 -0.00081 0.00000 -0.01836 -0.01833 -1.11827 D17 -3.05354 -0.00057 0.00000 -0.01260 -0.01261 -3.06615 D18 0.63425 -0.00053 0.00000 -0.02666 -0.02668 0.60756 D19 1.66184 -0.00047 0.00000 -0.00724 -0.00721 1.65463 D20 -0.29176 -0.00023 0.00000 -0.00148 -0.00149 -0.29325 D21 -2.88716 -0.00019 0.00000 -0.01554 -0.01557 -2.90272 D22 -0.00808 0.00001 0.00000 -0.01051 -0.01057 -0.01865 D23 -2.18112 0.00041 0.00000 -0.01601 -0.01603 -2.19716 D24 2.09652 -0.00027 0.00000 -0.02336 -0.02336 2.07316 D25 2.16784 -0.00024 0.00000 -0.01844 -0.01848 2.14936 D26 -0.00520 0.00016 0.00000 -0.02394 -0.02395 -0.02915 D27 -2.01074 -0.00052 0.00000 -0.03129 -0.03127 -2.04201 D28 -2.10379 -0.00007 0.00000 -0.01265 -0.01271 -2.11650 D29 2.00635 0.00033 0.00000 -0.01816 -0.01817 1.98818 D30 0.00081 -0.00035 0.00000 -0.02550 -0.02550 -0.02469 D31 1.11666 0.00030 0.00000 0.02123 0.02119 1.13785 D32 -1.63765 -0.00006 0.00000 0.00492 0.00491 -1.63273 D33 3.05643 0.00055 0.00000 0.02883 0.02878 3.08521 D34 0.30212 0.00019 0.00000 0.01252 0.01250 0.31462 D35 -0.62427 0.00030 0.00000 0.03791 0.03786 -0.58641 D36 2.90461 -0.00006 0.00000 0.02159 0.02158 2.92619 D37 -1.10750 -0.00066 0.00000 -0.01692 -0.01690 -1.12440 D38 0.63594 -0.00073 0.00000 -0.03929 -0.03932 0.59662 D39 -3.06215 -0.00013 0.00000 -0.00873 -0.00866 -3.07081 D40 1.64706 -0.00033 0.00000 -0.00108 -0.00109 1.64598 D41 -2.89269 -0.00040 0.00000 -0.02345 -0.02350 -2.91619 D42 -0.30758 0.00020 0.00000 0.00711 0.00715 -0.30043 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.051623 0.001800 NO RMS Displacement 0.013521 0.001200 NO Predicted change in Energy=-1.784868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778786 -0.084470 -1.779225 2 6 0 -1.618181 0.609027 -2.622540 3 6 0 -1.196044 1.066324 -3.855622 4 6 0 0.330811 2.494979 -3.362644 5 6 0 0.349154 2.484180 -1.983152 6 6 0 0.731820 1.362760 -1.278896 7 1 0 -1.125142 -0.367405 -0.803018 8 1 0 -2.477785 1.086526 -2.184958 9 1 0 -0.254149 3.213687 -1.471008 10 1 0 1.496481 0.728891 -1.687398 11 1 0 0.673301 1.363811 -0.206752 12 1 0 -0.038800 -0.738503 -2.201291 13 1 0 -1.861173 1.662657 -4.451538 14 1 0 -0.493309 0.478631 -4.416207 15 1 0 -0.020426 3.362980 -3.887624 16 1 0 1.067519 1.919979 -3.892171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377208 0.000000 3 C 2.410364 1.381236 0.000000 4 C 3.223659 2.811252 2.148340 0.000000 5 C 2.812791 2.792028 2.811422 1.379657 0.000000 6 C 2.150984 2.809981 3.231725 2.405147 1.378402 7 H 1.073776 2.123009 3.373277 4.106669 3.420205 8 H 2.102962 1.076291 2.105798 3.355428 3.160023 9 H 3.353816 3.157667 3.344356 2.106420 1.076311 10 H 2.418022 3.254224 3.473435 2.698945 2.117751 11 H 2.584327 3.414179 4.110620 3.369940 2.125063 12 H 1.074002 2.118427 2.708030 3.455541 3.253272 13 H 3.371241 2.124715 1.073836 2.585197 3.413704 14 H 2.711504 2.121222 1.074000 2.419675 3.263699 15 H 4.111614 3.426006 2.580258 1.073498 2.129764 16 H 3.448362 3.247082 2.419458 1.074134 2.116300 6 7 8 9 10 6 C 0.000000 7 H 2.582293 0.000000 8 H 3.346464 2.419363 0.000000 9 H 2.105937 3.745539 3.158971 0.000000 10 H 1.073951 2.976055 4.021227 3.047251 0.000000 11 H 1.073740 2.566523 3.730889 2.424984 1.809160 12 H 2.420739 1.809150 3.046252 4.024860 2.185045 13 H 4.108431 4.239645 2.418578 3.724484 4.448171 14 H 3.482147 3.764323 3.047319 4.026404 3.386487 15 H 3.372272 4.964974 3.757650 2.432478 3.752390 16 H 2.693027 4.425241 4.022238 3.046722 2.542386 11 12 13 14 15 11 H 0.000000 12 H 2.984125 0.000000 13 H 4.952885 3.761678 0.000000 14 H 4.456908 2.567848 1.809480 0.000000 15 H 4.245792 4.434662 2.568549 2.970267 0.000000 16 H 3.747938 3.339243 2.992714 2.188214 1.807180 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 1.065171 1.210875 -0.184163 2 6 0 1.395927 0.013803 0.411084 3 6 0 1.083902 -1.199379 -0.170844 4 6 0 -1.064375 -1.209251 -0.184054 5 6 0 -1.395980 -0.011771 0.415557 6 6 0 -1.085728 1.195773 -0.172296 7 1 0 1.268088 2.131410 0.330069 8 1 0 1.582363 0.021281 1.471079 9 1 0 -1.576348 -0.018857 1.476624 10 1 0 -1.107688 1.272788 -1.243256 11 1 0 -1.298274 2.110005 0.349164 12 1 0 1.077302 1.281822 -1.255751 13 1 0 1.297717 -2.108026 0.359976 14 1 0 1.110892 -1.285764 -1.241024 15 1 0 -1.270339 -2.135579 0.317835 16 1 0 -1.077206 -1.269381 -1.256426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5515582 3.7308175 2.3726859 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 228.7325414753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000189 0.000789 0.005387 Ang= 0.62 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=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602726881 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.001081525 -0.001837425 0.002190085 2 6 -0.000866436 0.002028353 -0.000677812 3 6 0.000674619 0.001313722 -0.000613780 4 6 -0.000682842 -0.000728902 -0.003076593 5 6 -0.001747471 0.000337941 0.000276263 6 6 0.000716522 -0.001296492 0.001861281 7 1 0.000385497 -0.000151632 0.000265565 8 1 0.000004664 0.000141326 0.000087825 9 1 0.000250027 0.000127946 0.000078979 10 1 0.000145072 0.000036219 0.000095245 11 1 -0.000050854 -0.000407804 0.000156226 12 1 -0.000030193 -0.000062792 -0.000084790 13 1 0.000307443 0.000087041 -0.000491012 14 1 -0.000008426 -0.000065516 -0.000050576 15 1 -0.000488655 0.000220928 0.000092752 16 1 0.000309508 0.000257086 -0.000109656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076593 RMS 0.000889782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003227170 RMS 0.000648837 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09126 0.00445 0.01230 0.01676 0.02184 Eigenvalues --- 0.02616 0.04038 0.04182 0.05379 0.05899 Eigenvalues --- 0.06327 0.06354 0.06447 0.06804 0.06842 Eigenvalues --- 0.07789 0.08190 0.08401 0.08510 0.09704 Eigenvalues --- 0.10131 0.10970 0.14999 0.15022 0.15718 Eigenvalues --- 0.17809 0.20506 0.27258 0.36001 0.36026 Eigenvalues --- 0.36030 0.36036 0.36058 0.36060 0.36067 Eigenvalues --- 0.36177 0.36372 0.37008 0.39709 0.41750 Eigenvalues --- 0.44630 0.505011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 D21 R1 1 0.60380 -0.53858 -0.13822 0.12991 -0.12985 D18 A25 R10 A18 R5 1 0.12609 -0.12609 0.12503 0.12162 0.11989 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03165 -0.12985 0.00068 -0.09126 2 R2 -0.51818 0.60380 0.00020 0.00445 3 R3 0.00191 -0.00146 -0.00018 0.01230 4 R4 0.00134 -0.00905 0.00005 0.01676 5 R5 -0.05409 0.11989 -0.00004 0.02184 6 R6 -0.00016 -0.00817 0.00024 0.02616 7 R7 0.40009 -0.53858 -0.00012 0.04038 8 R8 -0.00470 0.00108 -0.00014 0.04182 9 R9 -0.00416 0.00172 -0.00005 0.05379 10 R10 -0.06477 0.12503 0.00020 0.05899 11 R11 -0.00460 0.00494 0.00002 0.06327 12 R12 -0.00432 0.00143 0.00012 0.06354 13 R13 0.05388 -0.13822 0.00011 0.06447 14 R14 -0.00015 -0.01190 -0.00013 0.06804 15 R15 0.00133 -0.00740 -0.00058 0.06842 16 R16 0.00190 -0.00117 0.00004 0.07789 17 A1 0.13486 -0.09539 0.00018 0.08190 18 A2 -0.03677 0.04689 -0.00042 0.08401 19 A3 -0.01495 0.03087 -0.00046 0.08510 20 A4 0.03035 -0.00337 0.00024 0.09704 21 A5 -0.03987 -0.08175 0.00021 0.10131 22 A6 -0.01464 0.01269 -0.00024 0.10970 23 A7 -0.00124 0.02467 -0.00012 0.14999 24 A8 -0.01446 0.00254 -0.00020 0.15022 25 A9 0.00045 -0.02598 0.00088 0.15718 26 A10 -0.04932 0.09258 -0.00154 0.17809 27 A11 0.02499 -0.03839 -0.00123 0.20506 28 A12 0.03129 -0.03953 0.00124 0.27258 29 A13 -0.03898 -0.00552 0.00029 0.36001 30 A14 -0.04720 0.09178 -0.00006 0.36026 31 A15 0.01324 -0.01340 -0.00002 0.36030 32 A16 0.00692 0.08938 -0.00002 0.36036 33 A17 -0.05994 -0.04359 0.00005 0.36058 34 A18 0.04274 0.12162 0.00009 0.36060 35 A19 0.09948 -0.03009 0.00014 0.36067 36 A20 0.07729 -0.03984 0.00025 0.36177 37 A21 -0.17923 -0.01430 0.00007 0.36372 38 A22 -0.02834 0.03045 -0.00074 0.37008 39 A23 0.01642 -0.02983 0.00022 0.39709 40 A24 -0.02919 0.00392 0.00151 0.41750 41 A25 0.16637 -0.12609 0.00175 0.44630 42 A26 -0.06420 -0.07507 0.00480 0.50501 43 A27 0.03170 0.00893 0.000001000.00000 44 A28 -0.01119 0.03250 0.000001000.00000 45 A29 -0.04868 0.05644 0.000001000.00000 46 A30 -0.01176 0.00803 0.000001000.00000 47 D1 -0.05441 -0.04745 0.000001000.00000 48 D2 -0.00778 -0.04556 0.000001000.00000 49 D3 0.06027 -0.09613 0.000001000.00000 50 D4 0.10689 -0.09424 0.000001000.00000 51 D5 -0.08291 0.09691 0.000001000.00000 52 D6 -0.03628 0.09880 0.000001000.00000 53 D7 0.00135 -0.01582 0.000001000.00000 54 D8 0.00545 -0.00854 0.000001000.00000 55 D9 0.02856 -0.00074 0.000001000.00000 56 D10 -0.02475 -0.02802 0.000001000.00000 57 D11 -0.02065 -0.02074 0.000001000.00000 58 D12 0.00246 -0.01294 0.000001000.00000 59 D13 -0.00417 -0.02222 0.000001000.00000 60 D14 -0.00008 -0.01494 0.000001000.00000 61 D15 0.02303 -0.00715 0.000001000.00000 62 D16 0.13674 -0.02550 0.000001000.00000 63 D17 0.20771 -0.06495 0.000001000.00000 64 D18 0.06136 0.12609 0.000001000.00000 65 D19 0.08716 -0.02168 0.000001000.00000 66 D20 0.15812 -0.06113 0.000001000.00000 67 D21 0.01177 0.12991 0.000001000.00000 68 D22 0.00868 -0.02813 0.000001000.00000 69 D23 -0.07840 -0.01248 0.000001000.00000 70 D24 0.10251 -0.02039 0.000001000.00000 71 D25 -0.00039 -0.03524 0.000001000.00000 72 D26 -0.08748 -0.01959 0.000001000.00000 73 D27 0.09343 -0.02750 0.000001000.00000 74 D28 -0.00238 -0.02825 0.000001000.00000 75 D29 -0.08947 -0.01260 0.000001000.00000 76 D30 0.09145 -0.02051 0.000001000.00000 77 D31 -0.20390 0.08641 0.000001000.00000 78 D32 -0.07402 0.07238 0.000001000.00000 79 D33 -0.22564 0.08110 0.000001000.00000 80 D34 -0.09576 0.06707 0.000001000.00000 81 D35 -0.28400 -0.09750 0.000001000.00000 82 D36 -0.15412 -0.11154 0.000001000.00000 83 D37 0.11292 0.04449 0.000001000.00000 84 D38 0.13198 -0.10912 0.000001000.00000 85 D39 -0.02057 0.09512 0.000001000.00000 86 D40 -0.00776 0.05166 0.000001000.00000 87 D41 0.01130 -0.10194 0.000001000.00000 88 D42 -0.14125 0.10230 0.000001000.00000 RFO step: Lambda0=5.112916321D-06 Lambda=-1.19084331D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00716238 RMS(Int)= 0.00002126 Iteration 2 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60255 0.00323 0.00000 0.00716 0.00716 2.60971 R2 4.06477 -0.00051 0.00000 -0.01016 -0.01016 4.05461 R3 2.02914 0.00016 0.00000 0.00044 0.00044 2.02958 R4 2.02957 0.00005 0.00000 0.00033 0.00033 2.02990 R5 2.61016 0.00155 0.00000 0.00246 0.00245 2.61261 R6 2.03390 0.00009 0.00000 -0.00005 -0.00005 2.03385 R7 4.05978 -0.00170 0.00000 -0.00902 -0.00902 4.05076 R8 2.02926 0.00013 0.00000 0.00028 0.00028 2.02954 R9 2.02957 0.00006 0.00000 0.00022 0.00022 2.02979 R10 2.60717 0.00253 0.00000 0.00477 0.00478 2.61195 R11 2.02862 0.00029 0.00000 0.00094 0.00094 2.02956 R12 2.02982 0.00013 0.00000 0.00037 0.00037 2.03019 R13 2.60480 0.00256 0.00000 0.00471 0.00471 2.60951 R14 2.03393 -0.00002 0.00000 -0.00022 -0.00022 2.03372 R15 2.02947 0.00005 0.00000 0.00034 0.00034 2.02981 R16 2.02907 0.00016 0.00000 0.00049 0.00049 2.02956 A1 1.80459 -0.00069 0.00000 0.00091 0.00091 1.80549 A2 2.08608 0.00044 0.00000 0.00187 0.00186 2.08795 A3 2.07824 -0.00011 0.00000 -0.00100 -0.00100 2.07725 A4 1.76435 -0.00011 0.00000 -0.00038 -0.00037 1.76398 A5 1.58806 0.00047 0.00000 0.00066 0.00065 1.58871 A6 2.00320 -0.00017 0.00000 -0.00162 -0.00162 2.00158 A7 2.12598 0.00108 0.00000 0.00331 0.00330 2.12928 A8 2.05018 -0.00048 0.00000 -0.00145 -0.00145 2.04873 A9 2.04898 -0.00049 0.00000 -0.00127 -0.00127 2.04771 A10 1.80547 -0.00020 0.00000 -0.00042 -0.00045 1.80502 A11 2.08286 0.00025 0.00000 0.00437 0.00438 2.08724 A12 2.07691 0.00003 0.00000 -0.00138 -0.00139 2.07552 A13 1.77038 -0.00029 0.00000 -0.00185 -0.00184 1.76853 A14 1.58943 0.00031 0.00000 -0.00110 -0.00109 1.58834 A15 2.00369 -0.00020 0.00000 -0.00154 -0.00155 2.00214 A16 1.80666 -0.00049 0.00000 -0.00206 -0.00206 1.80460 A17 1.76496 -0.00017 0.00000 -0.00095 -0.00094 1.76402 A18 1.58914 0.00063 0.00000 -0.00075 -0.00075 1.58839 A19 2.09400 0.00008 0.00000 -0.00057 -0.00058 2.09342 A20 2.07101 -0.00004 0.00000 0.00275 0.00275 2.07376 A21 2.00002 0.00001 0.00000 -0.00016 -0.00016 1.99986 A22 2.11872 0.00114 0.00000 0.00712 0.00712 2.12584 A23 2.05219 -0.00047 0.00000 -0.00235 -0.00235 2.04984 A24 2.05321 -0.00053 0.00000 -0.00394 -0.00394 2.04927 A25 1.80655 -0.00062 0.00000 -0.00342 -0.00344 1.80311 A26 1.58524 0.00040 0.00000 0.00467 0.00468 1.58992 A27 1.76669 -0.00008 0.00000 -0.00155 -0.00155 1.76514 A28 2.07545 -0.00006 0.00000 -0.00012 -0.00012 2.07533 A29 2.08775 0.00039 0.00000 0.00154 0.00155 2.08930 A30 2.00335 -0.00017 0.00000 -0.00119 -0.00119 2.00215 D1 1.13116 0.00039 0.00000 -0.00454 -0.00456 1.12660 D2 -1.64150 0.00017 0.00000 -0.00602 -0.00603 -1.64753 D3 3.07247 -0.00002 0.00000 -0.00348 -0.00349 3.06898 D4 0.29981 -0.00024 0.00000 -0.00496 -0.00496 0.29485 D5 -0.59296 0.00028 0.00000 -0.00554 -0.00555 -0.59850 D6 2.91757 0.00006 0.00000 -0.00702 -0.00702 2.91055 D7 -0.00929 0.00000 0.00000 0.00710 0.00708 -0.00220 D8 -2.10459 0.00005 0.00000 0.00642 0.00642 -2.09817 D9 2.16301 0.00015 0.00000 0.00675 0.00675 2.16976 D10 -2.17795 -0.00017 0.00000 0.00483 0.00482 -2.17313 D11 2.00993 -0.00012 0.00000 0.00415 0.00415 2.01408 D12 -0.00566 -0.00002 0.00000 0.00449 0.00449 -0.00117 D13 2.08941 -0.00008 0.00000 0.00639 0.00638 2.09579 D14 -0.00589 -0.00004 0.00000 0.00571 0.00571 -0.00018 D15 -2.02148 0.00006 0.00000 0.00604 0.00604 -2.01544 D16 -1.11827 -0.00048 0.00000 -0.00276 -0.00277 -1.12104 D17 -3.06615 -0.00010 0.00000 -0.00227 -0.00227 -3.06842 D18 0.60756 -0.00021 0.00000 -0.00478 -0.00478 0.60278 D19 1.65463 -0.00025 0.00000 -0.00132 -0.00133 1.65330 D20 -0.29325 0.00013 0.00000 -0.00083 -0.00083 -0.29408 D21 -2.90272 0.00001 0.00000 -0.00334 -0.00335 -2.90607 D22 -0.01865 0.00006 0.00000 0.00981 0.00980 -0.00885 D23 -2.19716 0.00025 0.00000 0.01168 0.01168 -2.18548 D24 2.07316 0.00012 0.00000 0.01212 0.01212 2.08528 D25 2.14936 0.00014 0.00000 0.01369 0.01368 2.16304 D26 -0.02915 0.00032 0.00000 0.01556 0.01556 -0.01359 D27 -2.04201 0.00019 0.00000 0.01600 0.01600 -2.02601 D28 -2.11650 -0.00003 0.00000 0.01163 0.01163 -2.10487 D29 1.98818 0.00015 0.00000 0.01351 0.01350 2.00168 D30 -0.02469 0.00003 0.00000 0.01395 0.01395 -0.01074 D31 1.13785 0.00054 0.00000 -0.00315 -0.00316 1.13469 D32 -1.63273 0.00024 0.00000 -0.00473 -0.00474 -1.63748 D33 3.08521 0.00002 0.00000 -0.00609 -0.00609 3.07911 D34 0.31462 -0.00029 0.00000 -0.00767 -0.00768 0.30695 D35 -0.58641 0.00011 0.00000 -0.00195 -0.00195 -0.58835 D36 2.92619 -0.00020 0.00000 -0.00353 -0.00353 2.92266 D37 -1.12440 -0.00032 0.00000 -0.00420 -0.00421 -1.12861 D38 0.59662 -0.00023 0.00000 -0.00072 -0.00073 0.59589 D39 -3.07081 0.00004 0.00000 -0.00060 -0.00060 -3.07141 D40 1.64598 0.00000 0.00000 -0.00229 -0.00230 1.64368 D41 -2.91619 0.00009 0.00000 0.00118 0.00118 -2.91501 D42 -0.30043 0.00035 0.00000 0.00131 0.00131 -0.29912 Item Value Threshold Converged? Maximum Force 0.003227 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.023973 0.001800 NO RMS Displacement 0.007165 0.001200 NO Predicted change in Energy=-5.711084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779113 -0.082064 -1.772825 2 6 0 -1.616482 0.612195 -2.623693 3 6 0 -1.192575 1.067636 -3.858306 4 6 0 0.326336 2.497914 -3.366268 5 6 0 0.348520 2.478887 -1.984394 6 6 0 0.733916 1.356576 -1.278168 7 1 0 -1.126905 -0.359883 -0.795403 8 1 0 -2.477420 1.090448 -2.189635 9 1 0 -0.253977 3.206272 -1.468540 10 1 0 1.499001 0.723151 -1.687031 11 1 0 0.676998 1.357022 -0.205680 12 1 0 -0.042055 -0.742124 -2.191060 13 1 0 -1.854562 1.661556 -4.460367 14 1 0 -0.485784 0.479990 -4.414048 15 1 0 -0.033112 3.367079 -3.884742 16 1 0 1.062504 1.929398 -3.903885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380999 0.000000 3 C 2.417021 1.382531 0.000000 4 C 3.227595 2.807471 2.143569 0.000000 5 C 2.806205 2.784686 2.806804 1.382184 0.000000 6 C 2.145607 2.808720 3.232950 2.414320 1.380893 7 H 1.074009 2.127737 3.379866 4.109533 3.413091 8 H 2.105413 1.076266 2.106136 3.350594 3.155286 9 H 3.343877 3.149609 3.341514 2.107109 1.076196 10 H 2.417754 3.255131 3.475296 2.710123 2.120056 11 H 2.578211 3.414908 4.113480 3.378449 2.128450 12 H 1.074176 2.121360 2.716364 3.466219 3.251180 13 H 3.379302 2.128665 1.073986 2.579314 3.413509 14 H 2.716248 2.121633 1.074118 2.414415 3.254976 15 H 4.112578 3.418580 2.575362 1.073995 2.132100 16 H 3.461062 3.248212 2.414559 1.074330 2.120415 6 7 8 9 10 6 C 0.000000 7 H 2.577197 0.000000 8 H 3.348772 2.423063 0.000000 9 H 2.105599 3.732637 3.152839 0.000000 10 H 1.074128 2.977137 4.024853 3.047386 0.000000 11 H 1.073997 2.559219 3.735973 2.425130 1.808834 12 H 2.416619 1.808554 3.047840 4.019550 2.185390 13 H 4.113347 4.248254 2.422879 3.728143 4.451784 14 H 3.477041 3.769749 3.047505 4.020245 3.381585 15 H 3.380041 4.962926 3.745808 2.431599 3.763995 16 H 2.707487 4.438128 4.021636 3.048678 2.561250 11 12 13 14 15 11 H 0.000000 12 H 2.977446 0.000000 13 H 4.960231 3.769962 0.000000 14 H 4.453269 2.575292 1.808811 0.000000 15 H 4.252067 4.444568 2.560826 2.969909 0.000000 16 H 3.762040 3.360186 2.981725 2.181340 1.807669 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 1.060058 1.217002 -0.180334 2 6 0 1.393290 0.013841 0.410020 3 6 0 1.082991 -1.199904 -0.174728 4 6 0 -1.060511 -1.216218 -0.179654 5 6 0 -1.391266 -0.012751 0.414232 6 6 0 -1.085459 1.197969 -0.175263 7 1 0 1.259332 2.136144 0.338282 8 1 0 1.582138 0.017845 1.469581 9 1 0 -1.570514 -0.015955 1.475391 10 1 0 -1.109214 1.274660 -1.246387 11 1 0 -1.299769 2.112613 0.345281 12 1 0 1.076085 1.293859 -1.251637 13 1 0 1.299720 -2.111903 0.349421 14 1 0 1.104914 -1.281265 -1.245536 15 1 0 -1.260897 -2.139254 0.331534 16 1 0 -1.076412 -1.286375 -1.251574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5290059 3.7478227 2.3725175 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 228.6436569432 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 -0.000317 -0.000794 Ang= -0.10 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=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602777013 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.000128913 -0.000081871 -0.000344169 2 6 -0.000270470 0.000385916 -0.000304838 3 6 0.000781382 -0.000200326 0.000984127 4 6 -0.000304638 -0.001213388 -0.000058736 5 6 -0.000204876 0.000402418 -0.000453880 6 6 -0.000062954 -0.000112301 -0.000427713 7 1 -0.000028662 -0.000006341 -0.000105199 8 1 0.000081366 0.000283576 0.000204320 9 1 -0.000037876 0.000177375 -0.000002471 10 1 0.000110587 0.000119749 0.000045785 11 1 -0.000090955 0.000032963 -0.000112498 12 1 -0.000150209 -0.000011682 -0.000159030 13 1 0.000041888 -0.000057134 0.000032114 14 1 -0.000171279 -0.000182361 -0.000055865 15 1 -0.000181973 0.000065047 0.000519518 16 1 0.000359757 0.000398360 0.000238535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213388 RMS 0.000330728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920499 RMS 0.000236374 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08660 -0.00515 0.01350 0.01675 0.02225 Eigenvalues --- 0.02620 0.04107 0.04182 0.05384 0.05949 Eigenvalues --- 0.06318 0.06403 0.06463 0.06798 0.06997 Eigenvalues --- 0.07791 0.08176 0.08422 0.08646 0.09727 Eigenvalues --- 0.10131 0.10972 0.15026 0.15048 0.15686 Eigenvalues --- 0.17859 0.20511 0.28158 0.36010 0.36028 Eigenvalues --- 0.36030 0.36037 0.36058 0.36061 0.36076 Eigenvalues --- 0.36184 0.36372 0.37123 0.39693 0.41833 Eigenvalues --- 0.45788 0.516381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 A25 1 0.61363 -0.53218 -0.14181 -0.13396 -0.12867 R10 R5 D21 D38 A18 1 0.12377 0.12023 0.11896 -0.11695 0.11599 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03283 -0.13396 0.00025 -0.08660 2 R2 -0.51922 0.61363 0.00038 -0.00515 3 R3 0.00197 -0.00156 -0.00015 0.01350 4 R4 0.00139 -0.00908 0.00003 0.01675 5 R5 -0.05338 0.12023 0.00014 0.02225 6 R6 -0.00016 -0.00809 -0.00003 0.02620 7 R7 0.39885 -0.53218 0.00012 0.04107 8 R8 -0.00466 0.00099 -0.00009 0.04182 9 R9 -0.00413 0.00186 0.00007 0.05384 10 R10 -0.06425 0.12377 -0.00017 0.05949 11 R11 -0.00447 0.00461 0.00003 0.06318 12 R12 -0.00426 0.00119 -0.00011 0.06403 13 R13 0.05429 -0.14181 -0.00014 0.06463 14 R14 -0.00018 -0.01122 0.00012 0.06798 15 R15 0.00138 -0.00749 0.00022 0.06997 16 R16 0.00196 -0.00133 -0.00004 0.07791 17 A1 0.13451 -0.09335 0.00014 0.08176 18 A2 -0.03632 0.04563 0.00005 0.08422 19 A3 -0.01539 0.03337 0.00024 0.08646 20 A4 0.03025 -0.00449 -0.00012 0.09727 21 A5 -0.03958 -0.08696 0.00016 0.10131 22 A6 -0.01488 0.01385 0.00028 0.10972 23 A7 -0.00124 0.02254 -0.00006 0.15026 24 A8 -0.01434 0.00362 0.00011 0.15048 25 A9 0.00054 -0.02426 0.00010 0.15686 26 A10 -0.04962 0.09211 -0.00011 0.17859 27 A11 0.02563 -0.03607 -0.00017 0.20511 28 A12 0.03077 -0.04171 -0.00125 0.28158 29 A13 -0.03906 -0.00144 -0.00008 0.36010 30 A14 -0.04705 0.08727 -0.00002 0.36028 31 A15 0.01280 -0.01272 -0.00001 0.36030 32 A16 0.00638 0.08956 0.00003 0.36037 33 A17 -0.05981 -0.03811 0.00000 0.36058 34 A18 0.04331 0.11599 -0.00003 0.36061 35 A19 0.09935 -0.03129 -0.00012 0.36076 36 A20 0.07776 -0.03755 -0.00006 0.36184 37 A21 -0.17958 -0.01491 0.00001 0.36372 38 A22 -0.02706 0.03102 0.00044 0.37123 39 A23 0.01589 -0.02902 -0.00014 0.39693 40 A24 -0.02951 0.00292 0.00001 0.41833 41 A25 0.16510 -0.12867 -0.00148 0.45788 42 A26 -0.06366 -0.07414 -0.00052 0.51638 43 A27 0.03206 0.00585 0.000001000.00000 44 A28 -0.01120 0.03414 0.000001000.00000 45 A29 -0.04823 0.05537 0.000001000.00000 46 A30 -0.01196 0.01002 0.000001000.00000 47 D1 -0.05496 -0.05234 0.000001000.00000 48 D2 -0.00869 -0.05295 0.000001000.00000 49 D3 0.06000 -0.10179 0.000001000.00000 50 D4 0.10626 -0.10240 0.000001000.00000 51 D5 -0.08333 0.09604 0.000001000.00000 52 D6 -0.03706 0.09543 0.000001000.00000 53 D7 0.00301 -0.00462 0.000001000.00000 54 D8 0.00648 0.00145 0.000001000.00000 55 D9 0.02952 0.00734 0.000001000.00000 56 D10 -0.02362 -0.01567 0.000001000.00000 57 D11 -0.02014 -0.00960 0.000001000.00000 58 D12 0.00290 -0.00371 0.000001000.00000 59 D13 -0.00286 -0.00980 0.000001000.00000 60 D14 0.00061 -0.00372 0.000001000.00000 61 D15 0.02366 0.00217 0.000001000.00000 62 D16 0.13579 -0.03215 0.000001000.00000 63 D17 0.20713 -0.07794 0.000001000.00000 64 D18 0.06038 0.11280 0.000001000.00000 65 D19 0.08659 -0.02600 0.000001000.00000 66 D20 0.15793 -0.07179 0.000001000.00000 67 D21 0.01117 0.11896 0.000001000.00000 68 D22 0.00976 -0.01326 0.000001000.00000 69 D23 -0.07707 0.00140 0.000001000.00000 70 D24 0.10398 -0.00512 0.000001000.00000 71 D25 0.00125 -0.01630 0.000001000.00000 72 D26 -0.08558 -0.00164 0.000001000.00000 73 D27 0.09548 -0.00816 0.000001000.00000 74 D28 -0.00093 -0.00943 0.000001000.00000 75 D29 -0.08776 0.00523 0.000001000.00000 76 D30 0.09330 -0.00129 0.000001000.00000 77 D31 -0.20402 0.08151 0.000001000.00000 78 D32 -0.07416 0.06643 0.000001000.00000 79 D33 -0.22642 0.08257 0.000001000.00000 80 D34 -0.09656 0.06749 0.000001000.00000 81 D35 -0.28450 -0.09705 0.000001000.00000 82 D36 -0.15464 -0.11213 0.000001000.00000 83 D37 0.11288 0.03662 0.000001000.00000 84 D38 0.13195 -0.11695 0.000001000.00000 85 D39 -0.02044 0.09362 0.000001000.00000 86 D40 -0.00781 0.04527 0.000001000.00000 87 D41 0.01125 -0.10829 0.000001000.00000 88 D42 -0.14113 0.10227 0.000001000.00000 RFO step: Lambda0=7.096285215D-07 Lambda=-5.18114490D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09023487 RMS(Int)= 0.00522687 Iteration 2 RMS(Cart)= 0.00526985 RMS(Int)= 0.00084588 Iteration 3 RMS(Cart)= 0.00002408 RMS(Int)= 0.00084552 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60971 -0.00043 0.00000 -0.00953 -0.00969 2.60001 R2 4.05461 0.00002 0.00000 -0.00854 -0.00861 4.04599 R3 2.02958 -0.00008 0.00000 -0.00181 -0.00181 2.02777 R4 2.02990 -0.00003 0.00000 0.00082 0.00082 2.03072 R5 2.61261 -0.00080 0.00000 -0.01490 -0.01468 2.59792 R6 2.03385 0.00014 0.00000 0.00372 0.00372 2.03756 R7 4.05076 -0.00045 0.00000 -0.02878 -0.02876 4.02200 R8 2.02954 -0.00008 0.00000 -0.00233 -0.00233 2.02721 R9 2.02979 0.00002 0.00000 0.00246 0.00246 2.03225 R10 2.61195 -0.00092 0.00000 -0.01886 -0.01901 2.59294 R11 2.02956 -0.00014 0.00000 -0.00310 -0.00310 2.02645 R12 2.03019 -0.00008 0.00000 -0.00400 -0.00400 2.02619 R13 2.60951 -0.00021 0.00000 -0.00763 -0.00746 2.60205 R14 2.03372 0.00014 0.00000 0.00499 0.00499 2.03871 R15 2.02981 -0.00001 0.00000 0.00172 0.00172 2.03153 R16 2.02956 -0.00011 0.00000 -0.00256 -0.00256 2.02700 A1 1.80549 -0.00015 0.00000 0.02084 0.01836 1.82386 A2 2.08795 0.00000 0.00000 -0.01152 -0.01124 2.07671 A3 2.07725 -0.00008 0.00000 -0.00306 -0.00314 2.07410 A4 1.76398 -0.00003 0.00000 0.00714 0.00865 1.77263 A5 1.58871 0.00029 0.00000 0.00186 0.00226 1.59097 A6 2.00158 0.00003 0.00000 -0.00056 -0.00086 2.00073 A7 2.12928 -0.00058 0.00000 -0.04706 -0.04835 2.08092 A8 2.04873 0.00024 0.00000 0.01812 0.01876 2.06749 A9 2.04771 0.00033 0.00000 0.03046 0.03096 2.07867 A10 1.80502 0.00018 0.00000 0.01749 0.01458 1.81960 A11 2.08724 -0.00007 0.00000 0.01465 0.01502 2.10226 A12 2.07552 -0.00003 0.00000 -0.01999 -0.01993 2.05559 A13 1.76853 -0.00028 0.00000 -0.01685 -0.01554 1.75300 A14 1.58834 0.00032 0.00000 0.02208 0.02304 1.61138 A15 2.00214 -0.00001 0.00000 -0.00737 -0.00755 1.99459 A16 1.80460 0.00003 0.00000 0.00576 0.00173 1.80633 A17 1.76402 -0.00003 0.00000 -0.01180 -0.01124 1.75278 A18 1.58839 0.00045 0.00000 0.03267 0.03365 1.62203 A19 2.09342 -0.00028 0.00000 -0.05064 -0.05003 2.04339 A20 2.07376 -0.00009 0.00000 0.02848 0.02830 2.10206 A21 1.99986 0.00016 0.00000 0.01243 0.01230 2.01216 A22 2.12584 -0.00061 0.00000 -0.00673 -0.00838 2.11746 A23 2.04984 0.00024 0.00000 0.00099 0.00119 2.05104 A24 2.04927 0.00036 0.00000 -0.00297 -0.00216 2.04711 A25 1.80311 0.00008 0.00000 -0.00758 -0.00955 1.79356 A26 1.58992 0.00020 0.00000 0.04522 0.04492 1.63484 A27 1.76514 -0.00018 0.00000 -0.02478 -0.02351 1.74163 A28 2.07533 -0.00007 0.00000 0.00496 0.00506 2.08039 A29 2.08930 0.00000 0.00000 -0.01245 -0.01262 2.07668 A30 2.00215 0.00002 0.00000 0.00291 0.00311 2.00527 D1 1.12660 0.00024 0.00000 -0.06488 -0.06604 1.06056 D2 -1.64753 0.00021 0.00000 -0.07657 -0.07705 -1.72458 D3 3.06898 0.00009 0.00000 -0.04683 -0.04785 3.02113 D4 0.29485 0.00007 0.00000 -0.05851 -0.05886 0.23599 D5 -0.59850 0.00001 0.00000 -0.07857 -0.07868 -0.67718 D6 2.91055 -0.00002 0.00000 -0.09025 -0.08969 2.82086 D7 -0.00220 -0.00003 0.00000 0.11344 0.11348 0.11128 D8 -2.09817 -0.00004 0.00000 0.09663 0.09678 -2.00139 D9 2.16976 -0.00008 0.00000 0.08622 0.08665 2.25641 D10 -2.17313 0.00004 0.00000 0.11478 0.11459 -2.05854 D11 2.01408 0.00004 0.00000 0.09797 0.09789 2.11197 D12 -0.00117 -0.00001 0.00000 0.08756 0.08776 0.08659 D13 2.09579 -0.00005 0.00000 0.11413 0.11394 2.20973 D14 -0.00018 -0.00006 0.00000 0.09731 0.09724 0.09706 D15 -2.01544 -0.00010 0.00000 0.08691 0.08712 -1.92832 D16 -1.12104 -0.00040 0.00000 -0.06696 -0.06605 -1.18709 D17 -3.06842 -0.00014 0.00000 -0.06534 -0.06442 -3.13284 D18 0.60278 0.00008 0.00000 -0.03683 -0.03693 0.56585 D19 1.65330 -0.00038 0.00000 -0.05773 -0.05754 1.59576 D20 -0.29408 -0.00013 0.00000 -0.05610 -0.05591 -0.34999 D21 -2.90607 0.00009 0.00000 -0.02760 -0.02842 -2.93449 D22 -0.00885 -0.00001 0.00000 0.15296 0.15316 0.14431 D23 -2.18548 0.00030 0.00000 0.21157 0.21197 -1.97351 D24 2.08528 0.00003 0.00000 0.19280 0.19315 2.27843 D25 2.16304 -0.00013 0.00000 0.16908 0.16896 2.33200 D26 -0.01359 0.00018 0.00000 0.22769 0.22777 0.21418 D27 -2.02601 -0.00009 0.00000 0.20892 0.20895 -1.81707 D28 -2.10487 -0.00010 0.00000 0.16467 0.16452 -1.94035 D29 2.00168 0.00021 0.00000 0.22327 0.22333 2.22502 D30 -0.01074 -0.00006 0.00000 0.20451 0.20451 0.19377 D31 1.13469 0.00021 0.00000 -0.07158 -0.07159 1.06310 D32 -1.63748 0.00016 0.00000 -0.04445 -0.04387 -1.68135 D33 3.07911 0.00005 0.00000 -0.10662 -0.10708 2.97203 D34 0.30695 0.00001 0.00000 -0.07949 -0.07937 0.22758 D35 -0.58835 -0.00031 0.00000 -0.12303 -0.12285 -0.71120 D36 2.92266 -0.00036 0.00000 -0.09591 -0.09513 2.82753 D37 -1.12861 -0.00022 0.00000 -0.05567 -0.05384 -1.18244 D38 0.59589 0.00005 0.00000 -0.00487 -0.00438 0.59151 D39 -3.07141 -0.00005 0.00000 -0.01353 -0.01259 -3.08400 D40 1.64368 -0.00020 0.00000 -0.08200 -0.08081 1.56286 D41 -2.91501 0.00007 0.00000 -0.03120 -0.03135 -2.94637 D42 -0.29912 -0.00003 0.00000 -0.03985 -0.03957 -0.33870 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.289175 0.001800 NO RMS Displacement 0.091645 0.001200 NO Predicted change in Energy=-1.706278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827705 -0.042922 -1.748333 2 6 0 -1.639709 0.634155 -2.628804 3 6 0 -1.130784 1.029380 -3.843202 4 6 0 0.295004 2.530758 -3.350378 5 6 0 0.366461 2.467511 -1.981577 6 6 0 0.772090 1.319645 -1.338265 7 1 0 -1.191389 -0.251215 -0.760512 8 1 0 -2.518094 1.126363 -2.243115 9 1 0 -0.234820 3.164046 -1.418379 10 1 0 1.514965 0.694435 -1.799745 11 1 0 0.763182 1.293939 -0.265970 12 1 0 -0.137816 -0.770806 -2.134371 13 1 0 -1.744132 1.565428 -4.541239 14 1 0 -0.382271 0.406505 -4.299589 15 1 0 -0.177920 3.394408 -3.775100 16 1 0 1.058227 2.082423 -3.955463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375869 0.000000 3 C 2.372797 1.374761 0.000000 4 C 3.232778 2.803727 2.128352 0.000000 5 C 2.789750 2.793709 2.788479 1.372124 0.000000 6 C 2.141048 2.819958 3.159097 2.396457 1.376946 7 H 1.073052 2.115511 3.338648 4.081194 3.362940 8 H 2.114108 1.078233 2.119979 3.333448 3.191823 9 H 3.277960 3.136748 3.352510 2.101045 1.078839 10 H 2.456509 3.262351 3.359746 2.695339 2.120359 11 H 2.552551 3.433974 4.056314 3.355962 2.116120 12 H 1.074610 2.115198 2.673342 3.544902 3.280904 13 H 3.350665 2.129690 1.072753 2.551095 3.438056 14 H 2.628555 2.103448 1.075423 2.423252 3.190850 15 H 4.042926 3.327134 2.550676 1.072351 2.090985 16 H 3.597951 3.337118 2.431722 1.072213 2.126749 6 7 8 9 10 6 C 0.000000 7 H 2.580048 0.000000 8 H 3.417809 2.419913 0.000000 9 H 2.102880 3.607191 3.169492 0.000000 10 H 1.075041 3.049362 4.080282 3.050601 0.000000 11 H 1.072640 2.540162 3.834573 2.412748 1.810262 12 H 2.414890 1.807617 3.045784 4.000639 2.233962 13 H 4.080542 4.230793 2.464380 3.819144 4.346968 14 H 3.306934 3.689489 3.051069 3.990883 3.151448 15 H 3.338462 4.837916 3.601031 2.368637 3.749366 16 H 2.741064 4.551302 4.078757 3.046092 2.604273 11 12 13 14 15 11 H 0.000000 12 H 2.926754 0.000000 13 H 4.963693 3.719039 0.000000 14 H 4.285986 2.476688 1.804484 0.000000 15 H 4.196622 4.476897 2.526887 3.040463 0.000000 16 H 3.784325 3.589959 2.909233 2.236550 1.811600 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 1.155729 1.123804 -0.125405 2 6 0 1.398432 -0.115980 0.419614 3 6 0 0.964104 -1.238208 -0.245164 4 6 0 -1.157918 -1.134035 -0.118456 5 6 0 -1.386176 0.109300 0.415154 6 6 0 -0.978636 1.252885 -0.234543 7 1 0 1.395201 1.999353 0.446878 8 1 0 1.610621 -0.180785 1.474773 9 1 0 -1.538969 0.173783 1.481170 10 1 0 -0.991172 1.278256 -1.309211 11 1 0 -1.128467 2.202460 0.241287 12 1 0 1.239374 1.247562 -1.189584 13 1 0 1.135696 -2.214115 0.165886 14 1 0 0.945164 -1.208129 -1.319999 15 1 0 -1.356490 -1.979281 0.510882 16 1 0 -1.284168 -1.305697 -1.169282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6138091 3.7444550 2.4043649 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 229.5927824604 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999192 -0.000602 -0.003200 0.040068 Ang= -4.61 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=4724506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600948070 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001439322 -0.005076484 0.007809165 2 6 -0.000745122 0.001349759 0.001479538 3 6 -0.001042458 0.002345079 -0.010121196 4 6 -0.006099525 0.006011492 -0.008878020 5 6 -0.000958615 -0.003285878 0.008287439 6 6 0.001422009 0.000357147 0.006346920 7 1 0.000471176 -0.001610331 0.001204182 8 1 0.002338147 0.000594970 -0.001208377 9 1 0.000628364 -0.001615422 -0.000904861 10 1 -0.001390320 -0.000662345 -0.000423612 11 1 0.000891108 -0.001381896 0.001347598 12 1 0.001396709 0.001630918 0.000485648 13 1 -0.000578581 0.001488037 -0.000237869 14 1 0.000340058 0.000970367 -0.000177420 15 1 0.002433344 0.001710349 -0.004540186 16 1 -0.000545615 -0.002825764 -0.000468948 ------------------------------------------------------------------- Cartesian Forces: Max 0.010121196 RMS 0.003373771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014521502 RMS 0.002734662 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08656 0.00286 0.01411 0.01697 0.02233 Eigenvalues --- 0.02651 0.04134 0.04291 0.05393 0.05999 Eigenvalues --- 0.06258 0.06452 0.06547 0.06821 0.07034 Eigenvalues --- 0.07810 0.08179 0.08367 0.08710 0.09759 Eigenvalues --- 0.10185 0.10908 0.14874 0.14998 0.15849 Eigenvalues --- 0.18091 0.20259 0.28253 0.36010 0.36029 Eigenvalues --- 0.36030 0.36037 0.36058 0.36061 0.36081 Eigenvalues --- 0.36185 0.36372 0.37165 0.39681 0.41789 Eigenvalues --- 0.46093 0.519431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 A25 1 0.61367 -0.53094 -0.14270 -0.13373 -0.13051 R10 R5 D38 D21 A18 1 0.12303 0.12010 -0.11917 0.11659 0.11519 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03313 -0.13373 0.00138 -0.08656 2 R2 -0.50932 0.61367 -0.00192 0.00286 3 R3 0.00178 -0.00161 0.00213 0.01411 4 R4 0.00153 -0.00908 -0.00155 0.01697 5 R5 -0.04927 0.12010 0.00040 0.02233 6 R6 0.00030 -0.00800 -0.00044 0.02651 7 R7 0.38926 -0.53094 0.00001 0.04134 8 R8 -0.00481 0.00093 0.00102 0.04291 9 R9 -0.00370 0.00191 0.00073 0.05393 10 R10 -0.06835 0.12303 0.00298 0.05999 11 R11 -0.00471 0.00451 0.00069 0.06258 12 R12 -0.00463 0.00108 0.00199 0.06452 13 R13 0.05361 -0.14270 0.00160 0.06547 14 R14 0.00044 -0.01107 -0.00055 0.06821 15 R15 0.00163 -0.00747 -0.00267 0.07034 16 R16 0.00168 -0.00141 0.00137 0.07810 17 A1 0.13068 -0.09135 -0.00099 0.08179 18 A2 -0.03574 0.04465 0.00036 0.08367 19 A3 -0.02002 0.03826 -0.00221 0.08710 20 A4 0.02893 -0.00474 0.00006 0.09759 21 A5 -0.03221 -0.08883 -0.00087 0.10185 22 A6 -0.01581 0.01562 -0.00139 0.10908 23 A7 -0.01105 0.02752 -0.00065 0.14874 24 A8 -0.01073 0.00145 -0.00130 0.14998 25 A9 0.00793 -0.02672 0.00045 0.15849 26 A10 -0.05048 0.09432 -0.00449 0.18091 27 A11 0.02924 -0.03901 -0.00360 0.20259 28 A12 0.02848 -0.04222 0.00815 0.28253 29 A13 -0.03726 -0.00380 0.00038 0.36010 30 A14 -0.04403 0.08883 -0.00059 0.36029 31 A15 0.01252 -0.01388 -0.00046 0.36030 32 A16 0.00664 0.08767 -0.00041 0.36037 33 A17 -0.06303 -0.03769 0.00004 0.36058 34 A18 0.05072 0.11519 0.00014 0.36061 35 A19 0.09357 -0.03110 0.00161 0.36081 36 A20 0.08373 -0.04162 0.00080 0.36185 37 A21 -0.18232 -0.01490 -0.00034 0.36372 38 A22 -0.02354 0.02515 -0.00478 0.37165 39 A23 0.01331 -0.02583 0.00148 0.39681 40 A24 -0.03475 0.00572 -0.00379 0.41789 41 A25 0.16209 -0.13051 0.01360 0.46093 42 A26 -0.05827 -0.07201 0.01671 0.51943 43 A27 0.03178 0.00442 0.000001000.00000 44 A28 -0.01144 0.03500 0.000001000.00000 45 A29 -0.04916 0.05658 0.000001000.00000 46 A30 -0.01211 0.01077 0.000001000.00000 47 D1 -0.05199 -0.05543 0.000001000.00000 48 D2 -0.01126 -0.05674 0.000001000.00000 49 D3 0.05822 -0.10313 0.000001000.00000 50 D4 0.09895 -0.10443 0.000001000.00000 51 D5 -0.08503 0.09216 0.000001000.00000 52 D6 -0.04430 0.09086 0.000001000.00000 53 D7 0.02509 -0.01038 0.000001000.00000 54 D8 0.02048 0.00236 0.000001000.00000 55 D9 0.04099 0.00670 0.000001000.00000 56 D10 -0.00355 -0.01934 0.000001000.00000 57 D11 -0.00816 -0.00660 0.000001000.00000 58 D12 0.01235 -0.00226 0.000001000.00000 59 D13 0.01685 -0.01384 0.000001000.00000 60 D14 0.01224 -0.00110 0.000001000.00000 61 D15 0.03274 0.00324 0.000001000.00000 62 D16 0.12428 -0.03577 0.000001000.00000 63 D17 0.19360 -0.08030 0.000001000.00000 64 D18 0.05283 0.10941 0.000001000.00000 65 D19 0.07943 -0.02859 0.000001000.00000 66 D20 0.14876 -0.07311 0.000001000.00000 67 D21 0.00798 0.11659 0.000001000.00000 68 D22 0.02395 -0.00446 0.000001000.00000 69 D23 -0.05568 0.01255 0.000001000.00000 70 D24 0.12933 0.00688 0.000001000.00000 71 D25 0.01940 -0.01110 0.000001000.00000 72 D26 -0.06023 0.00591 0.000001000.00000 73 D27 0.12477 0.00024 0.000001000.00000 74 D28 0.01752 -0.00605 0.000001000.00000 75 D29 -0.06211 0.01096 0.000001000.00000 76 D30 0.12289 0.00529 0.000001000.00000 77 D31 -0.20643 0.08279 0.000001000.00000 78 D32 -0.07269 0.06781 0.000001000.00000 79 D33 -0.23754 0.07882 0.000001000.00000 80 D34 -0.10380 0.06383 0.000001000.00000 81 D35 -0.30311 -0.09901 0.000001000.00000 82 D36 -0.16937 -0.11400 0.000001000.00000 83 D37 0.10261 0.03543 0.000001000.00000 84 D38 0.12895 -0.11917 0.000001000.00000 85 D39 -0.02263 0.09231 0.000001000.00000 86 D40 -0.02041 0.04352 0.000001000.00000 87 D41 0.00594 -0.11109 0.000001000.00000 88 D42 -0.14565 0.10039 0.000001000.00000 RFO step: Lambda0=2.198358876D-05 Lambda=-2.98907257D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04457378 RMS(Int)= 0.00105488 Iteration 2 RMS(Cart)= 0.00121380 RMS(Int)= 0.00017910 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00017910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60001 0.01016 0.00000 0.01521 0.01511 2.61513 R2 4.04599 -0.00151 0.00000 -0.00257 -0.00266 4.04334 R3 2.02777 0.00126 0.00000 0.00211 0.00211 2.02988 R4 2.03072 -0.00038 0.00000 -0.00114 -0.00114 2.02958 R5 2.59792 0.00892 0.00000 0.01137 0.01153 2.60945 R6 2.03756 -0.00207 0.00000 -0.00451 -0.00451 2.03306 R7 4.02200 -0.00204 0.00000 0.01837 0.01844 4.04044 R8 2.02721 0.00123 0.00000 0.00237 0.00237 2.02957 R9 2.03225 -0.00025 0.00000 -0.00176 -0.00176 2.03049 R10 2.59294 0.01452 0.00000 0.02096 0.02085 2.61379 R11 2.02645 0.00210 0.00000 0.00386 0.00386 2.03031 R12 2.02619 0.00106 0.00000 0.00315 0.00315 2.02934 R13 2.60205 0.00483 0.00000 0.00844 0.00851 2.61056 R14 2.03871 -0.00187 0.00000 -0.00489 -0.00489 2.03382 R15 2.03153 -0.00039 0.00000 -0.00140 -0.00140 2.03013 R16 2.02700 0.00137 0.00000 0.00259 0.00259 2.02958 A1 1.82386 -0.00173 0.00000 -0.01341 -0.01376 1.81009 A2 2.07671 0.00144 0.00000 0.00957 0.00962 2.08633 A3 2.07410 0.00000 0.00000 0.00246 0.00226 2.07636 A4 1.77263 0.00029 0.00000 -0.00433 -0.00408 1.76855 A5 1.59097 -0.00037 0.00000 -0.00626 -0.00618 1.58479 A6 2.00073 -0.00053 0.00000 0.00065 0.00053 2.00126 A7 2.08092 0.00729 0.00000 0.03933 0.03920 2.12013 A8 2.06749 -0.00280 0.00000 -0.01538 -0.01528 2.05221 A9 2.07867 -0.00418 0.00000 -0.02599 -0.02591 2.05276 A10 1.81960 -0.00246 0.00000 -0.01654 -0.01679 1.80281 A11 2.10226 0.00120 0.00000 -0.00326 -0.00337 2.09888 A12 2.05559 -0.00014 0.00000 0.01060 0.01048 2.06607 A13 1.75300 0.00066 0.00000 0.00496 0.00505 1.75804 A14 1.61138 0.00007 0.00000 -0.01363 -0.01348 1.59790 A15 1.99459 -0.00012 0.00000 0.00666 0.00658 2.00118 A16 1.80633 -0.00131 0.00000 -0.00211 -0.00302 1.80331 A17 1.75278 0.00141 0.00000 0.01382 0.01358 1.76637 A18 1.62203 -0.00139 0.00000 -0.02763 -0.02747 1.59456 A19 2.04339 0.00196 0.00000 0.03378 0.03387 2.07726 A20 2.10206 -0.00014 0.00000 -0.01790 -0.01815 2.08391 A21 2.01216 -0.00120 0.00000 -0.00894 -0.00885 2.00331 A22 2.11746 0.00666 0.00000 0.01548 0.01522 2.13268 A23 2.05104 -0.00319 0.00000 -0.00528 -0.00540 2.04563 A24 2.04711 -0.00301 0.00000 -0.00288 -0.00276 2.04435 A25 1.79356 -0.00143 0.00000 0.00172 0.00150 1.79506 A26 1.63484 -0.00104 0.00000 -0.02663 -0.02694 1.60790 A27 1.74163 0.00092 0.00000 0.01085 0.01107 1.75271 A28 2.08039 0.00007 0.00000 -0.00710 -0.00711 2.07328 A29 2.07668 0.00114 0.00000 0.01482 0.01466 2.09134 A30 2.00527 -0.00045 0.00000 -0.00138 -0.00132 2.00395 D1 1.06056 0.00046 0.00000 0.03686 0.03674 1.09730 D2 -1.72458 0.00040 0.00000 0.04854 0.04847 -1.67611 D3 3.02113 0.00033 0.00000 0.02685 0.02670 3.04784 D4 0.23599 0.00027 0.00000 0.03852 0.03844 0.27443 D5 -0.67718 0.00194 0.00000 0.05155 0.05159 -0.62559 D6 2.82086 0.00188 0.00000 0.06322 0.06332 2.88419 D7 0.11128 0.00009 0.00000 -0.04758 -0.04743 0.06384 D8 -2.00139 0.00063 0.00000 -0.03245 -0.03238 -2.03377 D9 2.25641 0.00117 0.00000 -0.02677 -0.02661 2.22980 D10 -2.05854 -0.00092 0.00000 -0.05061 -0.05057 -2.10912 D11 2.11197 -0.00038 0.00000 -0.03548 -0.03552 2.07645 D12 0.08659 0.00016 0.00000 -0.02981 -0.02975 0.05684 D13 2.20973 -0.00032 0.00000 -0.04928 -0.04922 2.16051 D14 0.09706 0.00022 0.00000 -0.03415 -0.03416 0.06290 D15 -1.92832 0.00076 0.00000 -0.02847 -0.02839 -1.95671 D16 -1.18709 0.00035 0.00000 0.02376 0.02389 -1.16320 D17 -3.13284 0.00071 0.00000 0.03124 0.03135 -3.10149 D18 0.56585 -0.00106 0.00000 0.00175 0.00170 0.56755 D19 1.59576 0.00071 0.00000 0.01430 0.01434 1.61009 D20 -0.34999 0.00108 0.00000 0.02178 0.02180 -0.32819 D21 -2.93449 -0.00069 0.00000 -0.00771 -0.00785 -2.94234 D22 0.14431 -0.00013 0.00000 -0.06914 -0.06902 0.07529 D23 -1.97351 -0.00235 0.00000 -0.11064 -0.11048 -2.08399 D24 2.27843 -0.00100 0.00000 -0.09712 -0.09688 2.18155 D25 2.33200 0.00049 0.00000 -0.07728 -0.07730 2.25470 D26 0.21418 -0.00173 0.00000 -0.11877 -0.11876 0.09542 D27 -1.81707 -0.00038 0.00000 -0.10526 -0.10516 -1.92222 D28 -1.94035 0.00046 0.00000 -0.07283 -0.07292 -2.01327 D29 2.22502 -0.00175 0.00000 -0.11432 -0.11438 2.11064 D30 0.19377 -0.00041 0.00000 -0.10081 -0.10078 0.09299 D31 1.06310 -0.00052 0.00000 0.03365 0.03388 1.09699 D32 -1.68135 -0.00102 0.00000 0.01393 0.01424 -1.66711 D33 2.97203 0.00121 0.00000 0.06363 0.06373 3.03576 D34 0.22758 0.00071 0.00000 0.04391 0.04408 0.27166 D35 -0.71120 0.00208 0.00000 0.07518 0.07523 -0.63597 D36 2.82753 0.00157 0.00000 0.05546 0.05559 2.88312 D37 -1.18244 0.00090 0.00000 0.02002 0.02053 -1.16191 D38 0.59151 -0.00120 0.00000 -0.01324 -0.01305 0.57847 D39 -3.08400 0.00023 0.00000 -0.00074 -0.00057 -3.08457 D40 1.56286 0.00136 0.00000 0.03916 0.03959 1.60245 D41 -2.94637 -0.00074 0.00000 0.00590 0.00601 -2.94036 D42 -0.33870 0.00069 0.00000 0.01840 0.01848 -0.32021 Item Value Threshold Converged? Maximum Force 0.014522 0.000450 NO RMS Force 0.002735 0.000300 NO Maximum Displacement 0.138290 0.001800 NO RMS Displacement 0.044673 0.001200 NO Predicted change in Energy=-1.696023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802909 -0.064993 -1.750911 2 6 0 -1.620587 0.624821 -2.628776 3 6 0 -1.162040 1.046375 -3.861173 4 6 0 0.303048 2.521556 -3.362308 5 6 0 0.352245 2.467550 -1.981080 6 6 0 0.753588 1.333038 -1.302698 7 1 0 -1.163078 -0.302376 -0.767162 8 1 0 -2.482038 1.123151 -2.220096 9 1 0 -0.249710 3.176293 -1.439184 10 1 0 1.502143 0.702762 -1.746019 11 1 0 0.727472 1.315298 -0.229153 12 1 0 -0.085557 -0.760180 -2.145394 13 1 0 -1.801999 1.612296 -4.512072 14 1 0 -0.427829 0.445599 -4.365681 15 1 0 -0.109237 3.393622 -3.835430 16 1 0 1.051778 2.009243 -3.936906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383867 0.000000 3 C 2.411912 1.380860 0.000000 4 C 3.241909 2.799293 2.138108 0.000000 5 C 2.793051 2.776189 2.801347 1.383159 0.000000 6 C 2.139641 2.810117 3.208987 2.420239 1.381448 7 H 1.074167 2.129464 3.375209 4.105959 3.382646 8 H 2.109809 1.075848 2.107468 3.319170 3.146060 9 H 3.302899 3.131205 3.351855 2.105382 1.076252 10 H 2.429554 3.246040 3.419037 2.712606 2.119433 11 H 2.561838 3.427583 4.102943 3.384059 2.130194 12 H 1.074009 2.123253 2.714103 3.521603 3.261428 13 H 3.381640 2.134203 1.074004 2.565138 3.431931 14 H 2.690430 2.114623 1.074489 2.418788 3.222286 15 H 4.097368 3.377344 2.572669 1.074394 2.123485 16 H 3.538487 3.281671 2.415334 1.073883 2.127122 6 7 8 9 10 6 C 0.000000 7 H 2.575846 0.000000 8 H 3.369710 2.425449 0.000000 9 H 2.103052 3.658824 3.131853 0.000000 10 H 1.074298 3.011954 4.034250 3.046555 0.000000 11 H 1.074009 2.545683 3.781762 2.425358 1.810027 12 H 2.407460 1.808358 3.048874 4.002687 2.195562 13 H 4.112067 4.254238 2.440260 3.781314 4.404050 14 H 3.400759 3.748253 3.046701 4.006596 3.263979 15 H 3.377160 4.917851 3.659854 2.410179 3.768675 16 H 2.735914 4.505158 4.027462 3.048688 2.590310 11 12 13 14 15 11 H 0.000000 12 H 2.939491 0.000000 13 H 4.982954 3.765101 0.000000 14 H 4.382004 2.549653 1.808578 0.000000 15 H 4.245556 4.484513 2.548806 3.012227 0.000000 16 H 3.786049 3.488947 2.938100 2.195010 1.809630 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 1.106638 1.181762 -0.147224 2 6 0 1.389357 -0.051314 0.413741 3 6 0 1.028400 -1.228003 -0.212268 4 6 0 -1.108212 -1.185601 -0.144456 5 6 0 -1.384976 0.050169 0.411785 6 6 0 -1.031507 1.232561 -0.209028 7 1 0 1.323121 2.077103 0.405347 8 1 0 1.573508 -0.086212 1.473137 9 1 0 -1.553665 0.084938 1.474165 10 1 0 -1.039336 1.275803 -1.282427 11 1 0 -1.217846 2.169782 0.281266 12 1 0 1.155124 1.291068 -1.214555 13 1 0 1.224631 -2.173441 0.257971 14 1 0 1.022925 -1.254141 -1.286425 15 1 0 -1.316645 -2.072172 0.425517 16 1 0 -1.170014 -1.310174 -1.209297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5261051 3.7656040 2.3812360 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 228.8132638896 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.000486 0.002511 -0.020512 Ang= 2.37 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=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602581440 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -0.000394148 0.000959718 -0.001035060 2 6 0.000631996 -0.001485217 0.000860566 3 6 0.000523046 -0.000526253 -0.000096842 4 6 -0.000783142 -0.000058785 0.001440087 5 6 0.000591551 0.000246583 -0.000005172 6 6 -0.000576570 0.001005343 -0.000942887 7 1 -0.000187950 -0.000292183 -0.000312053 8 1 -0.000155122 0.000288863 0.000113251 9 1 -0.000224864 0.000097277 0.000064446 10 1 0.000068263 -0.000183782 0.000156338 11 1 0.000085276 0.000258331 -0.000180094 12 1 0.000031980 0.000045175 -0.000175948 13 1 -0.000200183 0.000236413 0.000736511 14 1 -0.000303709 -0.000018391 -0.000503007 15 1 0.000937597 -0.000054670 -0.000356085 16 1 -0.000044021 -0.000518423 0.000235950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485217 RMS 0.000546051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713193 RMS 0.000359111 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08631 0.00238 0.01312 0.01780 0.02233 Eigenvalues --- 0.02620 0.04110 0.04195 0.05387 0.05991 Eigenvalues --- 0.06302 0.06428 0.06461 0.06819 0.07057 Eigenvalues --- 0.07806 0.08154 0.08391 0.08660 0.09701 Eigenvalues --- 0.10118 0.10972 0.15005 0.15034 0.15731 Eigenvalues --- 0.18023 0.20427 0.28382 0.36010 0.36030 Eigenvalues --- 0.36031 0.36037 0.36058 0.36061 0.36086 Eigenvalues --- 0.36185 0.36373 0.37194 0.39659 0.41889 Eigenvalues --- 0.46190 0.526051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 A25 1 0.61232 -0.53242 -0.14641 -0.13890 -0.12717 R10 D21 R5 D38 D36 1 0.12035 0.11961 0.11825 -0.11798 -0.11446 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03453 -0.13890 0.00015 -0.08631 2 R2 -0.51744 0.61232 -0.00130 0.00238 3 R3 0.00202 -0.00175 0.00035 0.01312 4 R4 0.00136 -0.00932 -0.00004 0.01780 5 R5 -0.05079 0.11825 0.00008 0.02233 6 R6 -0.00026 -0.00839 -0.00010 0.02620 7 R7 0.39549 -0.53242 0.00017 0.04110 8 R8 -0.00461 0.00082 0.00011 0.04195 9 R9 -0.00399 0.00178 0.00016 0.05387 10 R10 -0.06513 0.12035 0.00018 0.05991 11 R11 -0.00433 0.00419 -0.00004 0.06302 12 R12 -0.00433 0.00113 0.00019 0.06428 13 R13 0.05427 -0.14641 0.00021 0.06461 14 R14 -0.00016 -0.01118 0.00018 0.06819 15 R15 0.00143 -0.00764 0.00007 0.07057 16 R16 0.00198 -0.00157 0.00036 0.07806 17 A1 0.13225 -0.09145 -0.00006 0.08154 18 A2 -0.03506 0.04389 0.00002 0.08391 19 A3 -0.01716 0.03506 -0.00003 0.08660 20 A4 0.02987 -0.00322 -0.00032 0.09701 21 A5 -0.03717 -0.08884 -0.00013 0.10118 22 A6 -0.01507 0.01430 0.00012 0.10972 23 A7 -0.00479 0.02334 -0.00012 0.15005 24 A8 -0.01302 0.00362 0.00010 0.15034 25 A9 0.00293 -0.02498 -0.00086 0.15731 26 A10 -0.05106 0.09357 0.00062 0.18023 27 A11 0.02735 -0.03706 0.00026 0.20427 28 A12 0.02885 -0.04195 -0.00104 0.28382 29 A13 -0.03883 -0.00263 -0.00005 0.36010 30 A14 -0.04564 0.08909 0.00004 0.36030 31 A15 0.01248 -0.01180 -0.00016 0.36031 32 A16 0.00581 0.09063 0.00004 0.36037 33 A17 -0.05973 -0.03578 0.00003 0.36058 34 A18 0.04550 0.11377 -0.00002 0.36061 35 A19 0.09726 -0.03097 -0.00026 0.36086 36 A20 0.08033 -0.03929 0.00004 0.36185 37 A21 -0.18078 -0.01567 0.00008 0.36373 38 A22 -0.02349 0.02496 0.00079 0.37194 39 A23 0.01370 -0.02659 -0.00027 0.39659 40 A24 -0.03189 0.00629 0.00073 0.41889 41 A25 0.16322 -0.12717 -0.00028 0.46190 42 A26 -0.06176 -0.07559 -0.00230 0.52605 43 A27 0.03170 0.00591 0.000001000.00000 44 A28 -0.01085 0.03351 0.000001000.00000 45 A29 -0.04770 0.05505 0.000001000.00000 46 A30 -0.01187 0.01018 0.000001000.00000 47 D1 -0.05470 -0.05447 0.000001000.00000 48 D2 -0.00994 -0.05509 0.000001000.00000 49 D3 0.05903 -0.10174 0.000001000.00000 50 D4 0.10379 -0.10236 0.000001000.00000 51 D5 -0.08378 0.09426 0.000001000.00000 52 D6 -0.03902 0.09364 0.000001000.00000 53 D7 0.01603 -0.00675 0.000001000.00000 54 D8 0.01629 0.00229 0.000001000.00000 55 D9 0.03806 0.00787 0.000001000.00000 56 D10 -0.01241 -0.01643 0.000001000.00000 57 D11 -0.01215 -0.00738 0.000001000.00000 58 D12 0.00962 -0.00180 0.000001000.00000 59 D13 0.00824 -0.01045 0.000001000.00000 60 D14 0.00850 -0.00141 0.000001000.00000 61 D15 0.03027 0.00417 0.000001000.00000 62 D16 0.12900 -0.03321 0.000001000.00000 63 D17 0.20114 -0.07922 0.000001000.00000 64 D18 0.05456 0.11322 0.000001000.00000 65 D19 0.08101 -0.02682 0.000001000.00000 66 D20 0.15314 -0.07283 0.000001000.00000 67 D21 0.00657 0.11961 0.000001000.00000 68 D22 0.01851 -0.00704 0.000001000.00000 69 D23 -0.06601 0.00608 0.000001000.00000 70 D24 0.11631 0.00022 0.000001000.00000 71 D25 0.01211 -0.01193 0.000001000.00000 72 D26 -0.07241 0.00119 0.000001000.00000 73 D27 0.10991 -0.00467 0.000001000.00000 74 D28 0.01007 -0.00449 0.000001000.00000 75 D29 -0.07446 0.00863 0.000001000.00000 76 D30 0.10786 0.00276 0.000001000.00000 77 D31 -0.20690 0.07843 0.000001000.00000 78 D32 -0.07568 0.06370 0.000001000.00000 79 D33 -0.23123 0.08190 0.000001000.00000 80 D34 -0.10001 0.06717 0.000001000.00000 81 D35 -0.29149 -0.09973 0.000001000.00000 82 D36 -0.16027 -0.11446 0.000001000.00000 83 D37 0.10885 0.03668 0.000001000.00000 84 D38 0.12941 -0.11798 0.000001000.00000 85 D39 -0.02213 0.09270 0.000001000.00000 86 D40 -0.01301 0.04471 0.000001000.00000 87 D41 0.00755 -0.10995 0.000001000.00000 88 D42 -0.14399 0.10073 0.000001000.00000 RFO step: Lambda0=2.686375226D-07 Lambda=-6.09090675D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05453070 RMS(Int)= 0.00134658 Iteration 2 RMS(Cart)= 0.00165734 RMS(Int)= 0.00033427 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00033427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61513 -0.00171 0.00000 -0.01156 -0.01147 2.60366 R2 4.04334 0.00038 0.00000 0.02156 0.02159 4.06493 R3 2.02988 -0.00016 0.00000 -0.00134 -0.00134 2.02854 R4 2.02958 0.00006 0.00000 0.00048 0.00048 2.03007 R5 2.60945 -0.00033 0.00000 0.00025 0.00015 2.60960 R6 2.03306 0.00030 0.00000 0.00288 0.00288 2.03594 R7 4.04044 0.00028 0.00000 0.03017 0.03014 4.07058 R8 2.02957 -0.00020 0.00000 -0.00122 -0.00122 2.02836 R9 2.03049 0.00004 0.00000 -0.00062 -0.00062 2.02987 R10 2.61379 -0.00112 0.00000 -0.00850 -0.00842 2.60537 R11 2.03031 -0.00025 0.00000 -0.00244 -0.00244 2.02787 R12 2.02934 0.00009 0.00000 0.00114 0.00114 2.03048 R13 2.61056 -0.00123 0.00000 -0.00336 -0.00344 2.60712 R14 2.03382 0.00022 0.00000 0.00136 0.00136 2.03518 R15 2.03013 0.00009 0.00000 0.00002 0.00002 2.03015 R16 2.02958 -0.00019 0.00000 -0.00126 -0.00126 2.02832 A1 1.81009 0.00005 0.00000 -0.00797 -0.00871 1.80138 A2 2.08633 -0.00018 0.00000 -0.00195 -0.00194 2.08440 A3 2.07636 0.00000 0.00000 0.00227 0.00240 2.07876 A4 1.76855 0.00020 0.00000 -0.00233 -0.00175 1.76679 A5 1.58479 0.00003 0.00000 0.00697 0.00691 1.59170 A6 2.00126 0.00004 0.00000 0.00192 0.00188 2.00314 A7 2.12013 -0.00061 0.00000 0.00625 0.00567 2.12580 A8 2.05221 0.00026 0.00000 -0.00248 -0.00215 2.05006 A9 2.05276 0.00029 0.00000 -0.00290 -0.00276 2.04999 A10 1.80281 0.00012 0.00000 0.00040 -0.00105 1.80176 A11 2.09888 -0.00009 0.00000 -0.01668 -0.01635 2.08253 A12 2.06607 -0.00007 0.00000 0.01397 0.01400 2.08007 A13 1.75804 -0.00012 0.00000 0.00653 0.00702 1.76507 A14 1.59790 0.00015 0.00000 -0.00590 -0.00534 1.59255 A15 2.00118 0.00008 0.00000 0.00300 0.00291 2.00409 A16 1.80331 0.00037 0.00000 0.00241 0.00116 1.80448 A17 1.76637 0.00031 0.00000 0.00048 0.00100 1.76737 A18 1.59456 -0.00045 0.00000 -0.01089 -0.01067 1.58389 A19 2.07726 -0.00013 0.00000 0.01646 0.01658 2.09384 A20 2.08391 0.00006 0.00000 -0.01282 -0.01268 2.07123 A21 2.00331 -0.00005 0.00000 -0.00071 -0.00079 2.00251 A22 2.13268 -0.00091 0.00000 -0.01773 -0.01831 2.11436 A23 2.04563 0.00034 0.00000 0.00939 0.00961 2.05525 A24 2.04435 0.00051 0.00000 0.01233 0.01256 2.05691 A25 1.79506 0.00053 0.00000 0.01350 0.01248 1.80753 A26 1.60790 -0.00035 0.00000 -0.02295 -0.02271 1.58519 A27 1.75271 0.00007 0.00000 0.01414 0.01461 1.76732 A28 2.07328 0.00005 0.00000 0.00085 0.00091 2.07419 A29 2.09134 -0.00020 0.00000 -0.00220 -0.00215 2.08919 A30 2.00395 0.00002 0.00000 -0.00174 -0.00172 2.00223 D1 1.09730 0.00004 0.00000 0.03938 0.03870 1.13599 D2 -1.67611 0.00015 0.00000 0.03743 0.03703 -1.63908 D3 3.04784 0.00023 0.00000 0.02988 0.02947 3.07731 D4 0.27443 0.00035 0.00000 0.02793 0.02781 0.30224 D5 -0.62559 -0.00003 0.00000 0.03508 0.03490 -0.59070 D6 2.88419 0.00008 0.00000 0.03313 0.03323 2.91742 D7 0.06384 -0.00011 0.00000 -0.06905 -0.06923 -0.00538 D8 -2.03377 -0.00015 0.00000 -0.06575 -0.06574 -2.09951 D9 2.22980 -0.00010 0.00000 -0.06071 -0.06064 2.16917 D10 -2.10912 -0.00002 0.00000 -0.06261 -0.06282 -2.17194 D11 2.07645 -0.00006 0.00000 -0.05932 -0.05933 2.01712 D12 0.05684 -0.00001 0.00000 -0.05427 -0.05422 0.00262 D13 2.16051 -0.00009 0.00000 -0.06592 -0.06613 2.09438 D14 0.06290 -0.00013 0.00000 -0.06263 -0.06265 0.00026 D15 -1.95671 -0.00008 0.00000 -0.05758 -0.05754 -2.01425 D16 -1.16320 0.00007 0.00000 0.03799 0.03807 -1.12513 D17 -3.10149 0.00017 0.00000 0.03749 0.03780 -3.06369 D18 0.56755 0.00030 0.00000 0.03582 0.03568 0.60323 D19 1.61009 -0.00005 0.00000 0.04003 0.03986 1.64995 D20 -0.32819 0.00005 0.00000 0.03953 0.03959 -0.28861 D21 -2.94234 0.00018 0.00000 0.03785 0.03747 -2.90487 D22 0.07529 -0.00028 0.00000 -0.09329 -0.09339 -0.01810 D23 -2.08399 -0.00040 0.00000 -0.11257 -0.11259 -2.19657 D24 2.18155 -0.00029 0.00000 -0.10938 -0.10945 2.07211 D25 2.25470 -0.00037 0.00000 -0.10875 -0.10888 2.14583 D26 0.09542 -0.00050 0.00000 -0.12803 -0.12807 -0.03264 D27 -1.92222 -0.00038 0.00000 -0.12485 -0.12493 -2.04715 D28 -2.01327 -0.00027 0.00000 -0.10620 -0.10626 -2.11953 D29 2.11064 -0.00040 0.00000 -0.12549 -0.12545 1.98518 D30 0.09299 -0.00028 0.00000 -0.12230 -0.12231 -0.02932 D31 1.09699 -0.00022 0.00000 0.04447 0.04410 1.14109 D32 -1.66711 -0.00016 0.00000 0.02959 0.02949 -1.63763 D33 3.03576 0.00035 0.00000 0.05442 0.05406 3.08982 D34 0.27166 0.00042 0.00000 0.03953 0.03944 0.31110 D35 -0.63597 0.00007 0.00000 0.06028 0.06024 -0.57573 D36 2.88312 0.00014 0.00000 0.04539 0.04562 2.92874 D37 -1.16191 0.00026 0.00000 0.03001 0.03039 -1.13152 D38 0.57847 0.00018 0.00000 0.01112 0.01115 0.58962 D39 -3.08457 -0.00010 0.00000 0.00413 0.00447 -3.08010 D40 1.60245 0.00017 0.00000 0.04430 0.04442 1.64687 D41 -2.94036 0.00008 0.00000 0.02540 0.02518 -2.91518 D42 -0.32021 -0.00020 0.00000 0.01841 0.01849 -0.30172 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.173457 0.001800 NO RMS Displacement 0.054495 0.001200 NO Predicted change in Energy=-3.538952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778650 -0.085941 -1.778576 2 6 0 -1.617139 0.609581 -2.622091 3 6 0 -1.195475 1.061990 -3.856805 4 6 0 0.331728 2.497771 -3.360676 5 6 0 0.344271 2.487021 -1.982071 6 6 0 0.730735 1.363550 -1.280762 7 1 0 -1.127228 -0.368143 -0.803299 8 1 0 -2.475792 1.090378 -2.183591 9 1 0 -0.258169 3.217761 -1.469286 10 1 0 1.495394 0.732185 -1.694054 11 1 0 0.677839 1.361470 -0.208728 12 1 0 -0.040678 -0.742876 -2.200333 13 1 0 -1.858217 1.661497 -4.451336 14 1 0 -0.493323 0.474043 -4.418160 15 1 0 -0.017447 3.365417 -3.886807 16 1 0 1.067442 1.918350 -3.887468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377800 0.000000 3 C 2.410503 1.380940 0.000000 4 C 3.226694 2.812269 2.154057 0.000000 5 C 2.814693 2.789540 2.813567 1.378704 0.000000 6 C 2.151066 2.807159 3.230668 2.402437 1.379629 7 H 1.073457 2.122253 3.372512 4.108794 3.421515 8 H 2.104294 1.077373 2.107051 3.353871 3.153407 9 H 3.358722 3.158855 3.350543 2.108013 1.076969 10 H 2.418213 3.250254 3.468003 2.692405 2.118369 11 H 2.584721 3.414173 4.111868 3.368345 2.126705 12 H 1.074265 2.119493 2.708320 3.462207 3.260070 13 H 3.370853 2.123861 1.073361 2.585490 3.410237 14 H 2.713374 2.123017 1.074159 2.427851 3.269277 15 H 4.115330 3.428287 2.587359 1.073101 2.128483 16 H 3.445673 3.243614 2.419728 1.074484 2.115869 6 7 8 9 10 6 C 0.000000 7 H 2.584328 0.000000 8 H 3.342384 2.418907 0.000000 9 H 2.109875 3.749334 3.154971 0.000000 10 H 1.074307 2.980321 4.017246 3.050180 0.000000 11 H 1.073340 2.569697 3.730812 2.431241 1.808477 12 H 2.424401 1.809066 3.048094 4.033408 2.188982 13 H 4.104143 4.238155 2.418728 3.724881 4.439926 14 H 3.483218 3.765413 3.050140 4.034742 3.382660 15 H 3.370269 4.967806 3.757686 2.433959 3.745767 16 H 2.686278 4.422298 4.017865 3.048494 2.530058 11 12 13 14 15 11 H 0.000000 12 H 2.985135 0.000000 13 H 4.951901 3.761845 0.000000 14 H 4.458527 2.569929 1.809443 0.000000 15 H 4.245879 4.441036 2.571084 2.978059 0.000000 16 H 3.740993 3.340131 2.990553 2.191722 1.808588 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 1.076879 1.202656 -0.182941 2 6 0 1.393768 0.001741 0.413478 3 6 0 1.076208 -1.207823 -0.172274 4 6 0 -1.077796 -1.199203 -0.184822 5 6 0 -1.395768 -0.000575 0.417682 6 6 0 -1.074171 1.203210 -0.174645 7 1 0 1.288157 2.119845 0.333232 8 1 0 1.574911 0.007002 1.475500 9 1 0 -1.580032 -0.005896 1.478757 10 1 0 -1.093751 1.275046 -1.246369 11 1 0 -1.281528 2.121661 0.340632 12 1 0 1.095216 1.274745 -1.254627 13 1 0 1.276681 -2.118211 0.359806 14 1 0 1.105463 -1.295135 -1.242479 15 1 0 -1.293997 -2.124119 0.314511 16 1 0 -1.085837 -1.254974 -1.257827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5524225 3.7261665 2.3729105 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 228.6891886083 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.000211 0.001643 -0.014412 Ang= 1.66 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=4724505. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602702408 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.001664377 -0.001164684 0.002387007 2 6 -0.001121936 0.001985896 -0.001667949 3 6 -0.000360979 0.001134431 0.000080493 4 6 -0.000311322 -0.000562957 -0.002638627 5 6 -0.000745606 0.000024583 0.000258137 6 6 -0.000052605 -0.001779870 0.001683063 7 1 0.000465801 -0.000191835 0.000581857 8 1 0.000694940 -0.000159473 -0.000320309 9 1 0.000522857 -0.000418809 -0.000155280 10 1 0.000064833 0.000334253 0.000165723 11 1 -0.000215352 -0.000344003 0.000464527 12 1 -0.000162866 0.000071995 -0.000068420 13 1 0.000037161 0.000143794 -0.000779622 14 1 0.000116125 0.000098857 0.000310779 15 1 -0.000717219 0.000225178 -0.000306393 16 1 0.000121792 0.000602644 0.000005014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638627 RMS 0.000881035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003512392 RMS 0.000681393 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08275 0.00354 0.01013 0.01633 0.02254 Eigenvalues --- 0.02672 0.03921 0.04211 0.05386 0.06037 Eigenvalues --- 0.06325 0.06431 0.06438 0.06729 0.07065 Eigenvalues --- 0.07673 0.08158 0.08437 0.08661 0.09647 Eigenvalues --- 0.10118 0.10969 0.15036 0.15056 0.15658 Eigenvalues --- 0.17991 0.20430 0.28084 0.36007 0.36029 Eigenvalues --- 0.36032 0.36038 0.36058 0.36061 0.36108 Eigenvalues --- 0.36205 0.36371 0.37223 0.39716 0.41954 Eigenvalues --- 0.46236 0.531631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 D38 1 0.61653 -0.51903 -0.14313 -0.13646 -0.13469 A25 R10 R5 D21 D36 1 -0.12924 0.12523 0.12268 0.11940 -0.11630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03166 -0.13646 -0.00019 -0.08275 2 R2 -0.51849 0.61653 0.00036 0.00354 3 R3 0.00183 -0.00249 -0.00049 0.01013 4 R4 0.00141 -0.01005 0.00012 0.01633 5 R5 -0.05426 0.12268 0.00028 0.02254 6 R6 0.00011 -0.00761 -0.00018 0.02672 7 R7 0.40164 -0.51903 -0.00011 0.03921 8 R8 -0.00482 0.00043 0.00005 0.04211 9 R9 -0.00412 0.00232 -0.00002 0.05386 10 R10 -0.06499 0.12523 0.00009 0.06037 11 R11 -0.00470 0.00405 -0.00010 0.06325 12 R12 -0.00423 0.00260 -0.00004 0.06431 13 R13 0.05438 -0.14313 -0.00002 0.06438 14 R14 0.00001 -0.00944 -0.00012 0.06729 15 R15 0.00142 -0.00808 -0.00044 0.07065 16 R16 0.00180 -0.00234 -0.00016 0.07673 17 A1 0.13447 -0.09232 0.00015 0.08158 18 A2 -0.03699 0.04484 0.00004 0.08437 19 A3 -0.01519 0.03749 -0.00024 0.08661 20 A4 0.03082 -0.00355 0.00035 0.09647 21 A5 -0.03935 -0.09918 0.00023 0.10118 22 A6 -0.01472 0.01583 -0.00032 0.10969 23 A7 -0.00130 0.02234 0.00013 0.15036 24 A8 -0.01447 0.00443 -0.00029 0.15056 25 A9 0.00070 -0.02365 0.00109 0.15658 26 A10 -0.04946 0.09125 -0.00180 0.17991 27 A11 0.02435 -0.03883 -0.00109 0.20430 28 A12 0.03152 -0.03751 0.00168 0.28084 29 A13 -0.03980 -0.00381 0.00007 0.36007 30 A14 -0.04681 0.08558 -0.00010 0.36029 31 A15 0.01305 -0.01092 -0.00021 0.36032 32 A16 0.00695 0.08684 -0.00011 0.36038 33 A17 -0.05930 -0.04005 -0.00002 0.36058 34 A18 0.04202 0.11323 0.00004 0.36061 35 A19 0.09933 -0.03048 0.00062 0.36108 36 A20 0.07722 -0.03819 -0.00030 0.36205 37 A21 -0.17891 -0.01094 -0.00015 0.36371 38 A22 -0.02834 0.02898 -0.00167 0.37223 39 A23 0.01685 -0.02734 0.00037 0.39716 40 A24 -0.02844 0.00660 -0.00195 0.41954 41 A25 0.16714 -0.12924 0.00053 0.46236 42 A26 -0.06417 -0.08203 0.00486 0.53163 43 A27 0.03119 0.00484 0.000001000.00000 44 A28 -0.01138 0.03318 0.000001000.00000 45 A29 -0.04889 0.05951 0.000001000.00000 46 A30 -0.01191 0.01178 0.000001000.00000 47 D1 -0.05360 -0.05613 0.000001000.00000 48 D2 -0.00729 -0.06063 0.000001000.00000 49 D3 0.06086 -0.10370 0.000001000.00000 50 D4 0.10717 -0.10820 0.000001000.00000 51 D5 -0.08259 0.10512 0.000001000.00000 52 D6 -0.03628 0.10062 0.000001000.00000 53 D7 0.00184 0.00466 0.000001000.00000 54 D8 0.00604 0.01381 0.000001000.00000 55 D9 0.02939 0.01984 0.000001000.00000 56 D10 -0.02395 -0.00643 0.000001000.00000 57 D11 -0.01974 0.00272 0.000001000.00000 58 D12 0.00360 0.00875 0.000001000.00000 59 D13 -0.00342 0.00056 0.000001000.00000 60 D14 0.00078 0.00971 0.000001000.00000 61 D15 0.02413 0.01574 0.000001000.00000 62 D16 0.13609 -0.03538 0.000001000.00000 63 D17 0.20824 -0.07566 0.000001000.00000 64 D18 0.06083 0.10930 0.000001000.00000 65 D19 0.08676 -0.02528 0.000001000.00000 66 D20 0.15891 -0.06556 0.000001000.00000 67 D21 0.01149 0.11940 0.000001000.00000 68 D22 0.00883 -0.00874 0.000001000.00000 69 D23 -0.07846 0.00668 0.000001000.00000 70 D24 0.10195 -0.00339 0.000001000.00000 71 D25 -0.00051 -0.01696 0.000001000.00000 72 D26 -0.08780 -0.00153 0.000001000.00000 73 D27 0.09261 -0.01161 0.000001000.00000 74 D28 -0.00253 -0.00905 0.000001000.00000 75 D29 -0.08982 0.00638 0.000001000.00000 76 D30 0.09059 -0.00370 0.000001000.00000 77 D31 -0.20380 0.08292 0.000001000.00000 78 D32 -0.07516 0.05657 0.000001000.00000 79 D33 -0.22490 0.08008 0.000001000.00000 80 D34 -0.09626 0.05372 0.000001000.00000 81 D35 -0.28243 -0.08994 0.000001000.00000 82 D36 -0.15379 -0.11630 0.000001000.00000 83 D37 0.11186 0.02858 0.000001000.00000 84 D38 0.13113 -0.13469 0.000001000.00000 85 D39 -0.02194 0.08531 0.000001000.00000 86 D40 -0.00782 0.04817 0.000001000.00000 87 D41 0.01145 -0.11510 0.000001000.00000 88 D42 -0.14162 0.10490 0.000001000.00000 RFO step: Lambda0=4.445720763D-07 Lambda=-1.77065728D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01362042 RMS(Int)= 0.00009892 Iteration 2 RMS(Cart)= 0.00011443 RMS(Int)= 0.00002109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60366 0.00351 0.00000 0.00621 0.00623 2.60990 R2 4.06493 -0.00115 0.00000 -0.01325 -0.01325 4.05168 R3 2.02854 0.00043 0.00000 0.00092 0.00092 2.02946 R4 2.03007 -0.00013 0.00000 -0.00022 -0.00022 2.02985 R5 2.60960 0.00062 0.00000 0.00118 0.00117 2.61076 R6 2.03594 -0.00076 0.00000 -0.00196 -0.00196 2.03398 R7 4.07058 -0.00120 0.00000 -0.01924 -0.01925 4.05133 R8 2.02836 0.00049 0.00000 0.00099 0.00099 2.02935 R9 2.02987 -0.00014 0.00000 0.00007 0.00007 2.02993 R10 2.60537 0.00251 0.00000 0.00524 0.00524 2.61062 R11 2.02787 0.00057 0.00000 0.00155 0.00155 2.02942 R12 2.03048 -0.00024 0.00000 -0.00042 -0.00042 2.03006 R13 2.60712 0.00215 0.00000 0.00237 0.00235 2.60947 R14 2.03518 -0.00065 0.00000 -0.00130 -0.00130 2.03387 R15 2.03015 -0.00021 0.00000 -0.00023 -0.00023 2.02992 R16 2.02832 0.00048 0.00000 0.00103 0.00103 2.02935 A1 1.80138 -0.00043 0.00000 0.00455 0.00453 1.80592 A2 2.08440 0.00049 0.00000 0.00247 0.00245 2.08685 A3 2.07876 -0.00016 0.00000 -0.00229 -0.00228 2.07649 A4 1.76679 -0.00028 0.00000 -0.00085 -0.00083 1.76596 A5 1.59170 0.00035 0.00000 -0.00131 -0.00133 1.59037 A6 2.00314 -0.00016 0.00000 -0.00171 -0.00171 2.00143 A7 2.12580 0.00151 0.00000 0.00083 0.00080 2.12660 A8 2.05006 -0.00063 0.00000 -0.00069 -0.00067 2.04939 A9 2.04999 -0.00080 0.00000 -0.00111 -0.00111 2.04889 A10 1.80176 -0.00031 0.00000 0.00274 0.00265 1.80441 A11 2.08253 0.00025 0.00000 0.00541 0.00544 2.08797 A12 2.08007 0.00001 0.00000 -0.00496 -0.00497 2.07510 A13 1.76507 0.00005 0.00000 -0.00044 -0.00043 1.76463 A14 1.59255 -0.00001 0.00000 -0.00041 -0.00036 1.59219 A15 2.00409 -0.00014 0.00000 -0.00184 -0.00184 2.00224 A16 1.80448 -0.00062 0.00000 0.00038 0.00031 1.80479 A17 1.76737 -0.00034 0.00000 -0.00278 -0.00275 1.76462 A18 1.58389 0.00075 0.00000 0.00646 0.00646 1.59035 A19 2.09384 0.00038 0.00000 -0.00412 -0.00412 2.08972 A20 2.07123 -0.00014 0.00000 0.00375 0.00376 2.07499 A21 2.00251 -0.00012 0.00000 -0.00132 -0.00131 2.00120 A22 2.11436 0.00173 0.00000 0.01036 0.01033 2.12469 A23 2.05525 -0.00071 0.00000 -0.00528 -0.00527 2.04998 A24 2.05691 -0.00094 0.00000 -0.00674 -0.00673 2.05018 A25 1.80753 -0.00075 0.00000 -0.00414 -0.00421 1.80332 A26 1.58519 0.00048 0.00000 0.00844 0.00846 1.59366 A27 1.76732 0.00001 0.00000 -0.00353 -0.00351 1.76381 A28 2.07419 -0.00015 0.00000 -0.00018 -0.00018 2.07401 A29 2.08919 0.00041 0.00000 0.00042 0.00042 2.08961 A30 2.00223 -0.00012 0.00000 -0.00036 -0.00036 2.00188 D1 1.13599 0.00025 0.00000 -0.01246 -0.01252 1.12347 D2 -1.63908 0.00019 0.00000 -0.00926 -0.00930 -1.64838 D3 3.07731 -0.00016 0.00000 -0.00919 -0.00921 3.06810 D4 0.30224 -0.00022 0.00000 -0.00598 -0.00599 0.29625 D5 -0.59070 0.00015 0.00000 -0.01289 -0.01290 -0.60360 D6 2.91742 0.00009 0.00000 -0.00968 -0.00969 2.90773 D7 -0.00538 -0.00001 0.00000 0.01343 0.01341 0.00803 D8 -2.09951 0.00012 0.00000 0.01184 0.01184 -2.08767 D9 2.16917 0.00013 0.00000 0.01068 0.01069 2.17985 D10 -2.17194 -0.00027 0.00000 0.00926 0.00924 -2.16270 D11 2.01712 -0.00013 0.00000 0.00767 0.00767 2.02479 D12 0.00262 -0.00012 0.00000 0.00651 0.00651 0.00913 D13 2.09438 -0.00015 0.00000 0.01141 0.01140 2.10578 D14 0.00026 -0.00001 0.00000 0.00983 0.00982 0.01008 D15 -2.01425 0.00000 0.00000 0.00867 0.00867 -2.00558 D16 -1.12513 -0.00005 0.00000 -0.00369 -0.00370 -1.12883 D17 -3.06369 -0.00002 0.00000 -0.00758 -0.00758 -3.07127 D18 0.60323 -0.00025 0.00000 -0.00415 -0.00416 0.59907 D19 1.64995 0.00004 0.00000 -0.00681 -0.00683 1.64313 D20 -0.28861 0.00007 0.00000 -0.01070 -0.01071 -0.29932 D21 -2.90487 -0.00016 0.00000 -0.00727 -0.00730 -2.91216 D22 -0.01810 0.00014 0.00000 0.02212 0.02210 0.00399 D23 -2.19657 0.00012 0.00000 0.02771 0.02770 -2.16888 D24 2.07211 0.00010 0.00000 0.02790 0.02789 2.10000 D25 2.14583 0.00032 0.00000 0.02898 0.02896 2.17479 D26 -0.03264 0.00030 0.00000 0.03457 0.03456 0.00192 D27 -2.04715 0.00028 0.00000 0.03476 0.03475 -2.01240 D28 -2.11953 0.00018 0.00000 0.02695 0.02694 -2.09259 D29 1.98518 0.00016 0.00000 0.03254 0.03254 2.01772 D30 -0.02932 0.00015 0.00000 0.03273 0.03273 0.00341 D31 1.14109 0.00042 0.00000 -0.01252 -0.01255 1.12854 D32 -1.63763 0.00036 0.00000 -0.00588 -0.00589 -1.64352 D33 3.08982 -0.00027 0.00000 -0.01773 -0.01775 3.07207 D34 0.31110 -0.00033 0.00000 -0.01109 -0.01110 0.30001 D35 -0.57573 -0.00005 0.00000 -0.02160 -0.02161 -0.59735 D36 2.92874 -0.00012 0.00000 -0.01496 -0.01496 2.91378 D37 -1.13152 -0.00009 0.00000 -0.00241 -0.00240 -1.13392 D38 0.58962 -0.00002 0.00000 0.00509 0.00509 0.59471 D39 -3.08010 0.00024 0.00000 0.00473 0.00475 -3.07535 D40 1.64687 0.00002 0.00000 -0.00876 -0.00877 1.63810 D41 -2.91518 0.00010 0.00000 -0.00126 -0.00128 -2.91646 D42 -0.30172 0.00035 0.00000 -0.00162 -0.00162 -0.30333 Item Value Threshold Converged? Maximum Force 0.003512 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.051327 0.001800 NO RMS Displacement 0.013616 0.001200 NO Predicted change in Energy=-8.937703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782577 -0.079720 -1.770039 2 6 0 -1.617248 0.613653 -2.624432 3 6 0 -1.187507 1.062423 -3.858380 4 6 0 0.323051 2.501390 -3.364644 5 6 0 0.348100 2.478453 -1.983582 6 6 0 0.735713 1.353563 -1.282732 7 1 0 -1.133131 -0.352380 -0.792223 8 1 0 -2.476843 1.097252 -2.193478 9 1 0 -0.253738 3.204023 -1.464242 10 1 0 1.499442 0.722327 -1.697625 11 1 0 0.684981 1.350742 -0.210051 12 1 0 -0.049783 -0.746122 -2.185631 13 1 0 -1.845594 1.653869 -4.466935 14 1 0 -0.477897 0.471597 -4.407262 15 1 0 -0.044608 3.371072 -3.876297 16 1 0 1.062929 1.941911 -3.906489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381097 0.000000 3 C 2.414462 1.381557 0.000000 4 C 3.229134 2.806462 2.143872 0.000000 5 C 2.805046 2.784019 2.806795 1.381479 0.000000 6 C 2.144055 2.807855 3.227615 2.412914 1.380874 7 H 1.073944 2.127106 3.377269 4.108749 3.409839 8 H 2.105968 1.076333 2.106062 3.344045 3.151520 9 H 3.340082 3.148844 3.345186 2.106634 1.076279 10 H 2.419945 3.253388 3.464711 2.707012 2.119277 11 H 2.575560 3.416547 4.110918 3.377343 2.128529 12 H 1.074149 2.120962 2.713548 3.474970 3.255306 13 H 3.377660 2.128147 1.073884 2.576113 3.414568 14 H 2.711407 2.120562 1.074194 2.418394 3.253301 15 H 4.109609 3.412290 2.576121 1.073922 2.129168 16 H 3.472362 3.254425 2.416666 1.074259 2.120478 6 7 8 9 10 6 C 0.000000 7 H 2.577483 0.000000 8 H 3.348980 2.422914 0.000000 9 H 2.106220 3.724640 3.148406 0.000000 10 H 1.074186 2.984156 4.024584 3.047445 0.000000 11 H 1.073884 2.558335 3.741039 2.426694 1.808626 12 H 2.416797 1.808387 3.047739 4.020652 2.189655 13 H 4.110046 4.246899 2.424233 3.735391 4.441408 14 H 3.466036 3.765206 3.047633 4.022160 3.363758 15 H 3.377251 4.955854 3.730671 2.426860 3.761190 16 H 2.708749 4.448044 4.022168 3.048132 2.560665 11 12 13 14 15 11 H 0.000000 12 H 2.973152 0.000000 13 H 4.961528 3.766861 0.000000 14 H 4.443170 2.569390 1.808846 0.000000 15 H 4.249164 4.450805 2.557574 2.979365 0.000000 16 H 3.762443 3.380088 2.975999 2.187862 1.808328 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 1.071010 1.208127 -0.175120 2 6 0 1.392763 -0.000063 0.411551 3 6 0 1.072021 -1.206329 -0.180688 4 6 0 -1.071843 -1.207550 -0.174898 5 6 0 -1.391255 0.000535 0.414162 6 6 0 -1.073036 1.205357 -0.180776 7 1 0 1.276719 2.122939 0.348481 8 1 0 1.577452 -0.002611 1.471917 9 1 0 -1.570948 0.003046 1.475332 10 1 0 -1.094852 1.275652 -1.252438 11 1 0 -1.281572 2.124707 0.333554 12 1 0 1.094750 1.289282 -1.245936 13 1 0 1.280797 -2.123941 0.336638 14 1 0 1.092154 -1.280100 -1.252157 15 1 0 -1.276763 -2.124438 0.345324 16 1 0 -1.095694 -1.285005 -1.246096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338152 3.7485175 2.3748075 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 228.7079527774 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000048 -0.000778 -0.000702 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=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602792852 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 0.000348483 -0.000168143 0.000078898 2 6 -0.000178382 0.000446672 -0.000142646 3 6 0.000327919 -0.000010826 0.000306755 4 6 -0.000187916 -0.000556294 -0.000239587 5 6 -0.000235298 0.000345569 -0.000226470 6 6 -0.000081188 -0.000380633 -0.000056123 7 1 0.000057738 -0.000037826 0.000014695 8 1 0.000074040 0.000177637 0.000101249 9 1 -0.000071205 0.000020477 0.000026815 10 1 0.000048269 -0.000006817 0.000045972 11 1 -0.000100077 0.000032688 -0.000005916 12 1 -0.000031507 0.000013189 -0.000122692 13 1 -0.000001400 -0.000015660 -0.000037561 14 1 -0.000058643 -0.000044733 -0.000016479 15 1 -0.000035492 0.000037894 0.000146974 16 1 0.000124659 0.000146810 0.000126116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556294 RMS 0.000180694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352625 RMS 0.000104303 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08006 0.00342 0.01234 0.01705 0.02204 Eigenvalues --- 0.02623 0.03919 0.04200 0.05358 0.05985 Eigenvalues --- 0.06278 0.06420 0.06473 0.06681 0.07074 Eigenvalues --- 0.07641 0.08156 0.08415 0.08668 0.09636 Eigenvalues --- 0.10128 0.10949 0.15023 0.15045 0.15640 Eigenvalues --- 0.17937 0.20413 0.28126 0.36007 0.36029 Eigenvalues --- 0.36032 0.36038 0.36058 0.36061 0.36112 Eigenvalues --- 0.36205 0.36371 0.37230 0.39684 0.41966 Eigenvalues --- 0.46246 0.538261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 D38 1 0.61802 -0.51683 -0.14509 -0.14207 -0.12945 A25 R5 D21 R10 D36 1 -0.12790 0.12356 0.12196 0.12121 -0.12006 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03292 -0.14207 -0.00006 -0.08006 2 R2 -0.51877 0.61802 0.00001 0.00342 3 R3 0.00195 -0.00388 -0.00007 0.01234 4 R4 0.00139 -0.01003 0.00002 0.01705 5 R5 -0.05313 0.12356 0.00007 0.02204 6 R6 -0.00014 -0.00581 -0.00004 0.02623 7 R7 0.39849 -0.51683 0.00002 0.03919 8 R8 -0.00467 -0.00076 0.00000 0.04200 9 R9 -0.00410 0.00302 0.00001 0.05358 10 R10 -0.06458 0.12121 -0.00004 0.05985 11 R11 -0.00448 0.00282 0.00000 0.06278 12 R12 -0.00427 0.00408 -0.00002 0.06420 13 R13 0.05433 -0.14509 0.00001 0.06473 14 R14 -0.00016 -0.00669 0.00002 0.06681 15 R15 0.00140 -0.00773 0.00000 0.07074 16 R16 0.00194 -0.00372 0.00003 0.07641 17 A1 0.13406 -0.08493 -0.00003 0.08156 18 A2 -0.03639 0.04315 0.00000 0.08415 19 A3 -0.01596 0.03866 0.00000 0.08668 20 A4 0.03035 -0.00366 -0.00004 0.09636 21 A5 -0.03874 -0.10439 0.00002 0.10128 22 A6 -0.01501 0.01563 0.00010 0.10949 23 A7 -0.00185 0.01740 0.00000 0.15023 24 A8 -0.01422 0.00575 0.00002 0.15045 25 A9 0.00089 -0.02116 0.00008 0.15640 26 A10 -0.04988 0.09695 -0.00031 0.17937 27 A11 0.02554 -0.04210 -0.00026 0.20413 28 A12 0.03074 -0.03595 -0.00050 0.28126 29 A13 -0.03929 0.00031 0.00001 0.36007 30 A14 -0.04648 0.07864 0.00001 0.36029 31 A15 0.01278 -0.01117 0.00001 0.36032 32 A16 0.00650 0.08864 0.00000 0.36038 33 A17 -0.05991 -0.04118 -0.00001 0.36058 34 A18 0.04376 0.11339 -0.00001 0.36061 35 A19 0.09896 -0.03206 0.00001 0.36112 36 A20 0.07813 -0.03748 -0.00004 0.36205 37 A21 -0.17976 -0.01122 0.00000 0.36371 38 A22 -0.02681 0.02631 0.00014 0.37230 39 A23 0.01574 -0.02676 -0.00007 0.39684 40 A24 -0.02965 0.00820 -0.00015 0.41966 41 A25 0.16515 -0.12790 -0.00063 0.46246 42 A26 -0.06309 -0.08094 0.00025 0.53826 43 A27 0.03185 0.00478 0.000001000.00000 44 A28 -0.01149 0.03487 0.000001000.00000 45 A29 -0.04840 0.05702 0.000001000.00000 46 A30 -0.01207 0.01160 0.000001000.00000 47 D1 -0.05445 -0.06473 0.000001000.00000 48 D2 -0.00823 -0.06622 0.000001000.00000 49 D3 0.06020 -0.10832 0.000001000.00000 50 D4 0.10641 -0.10982 0.000001000.00000 51 D5 -0.08331 0.09753 0.000001000.00000 52 D6 -0.03709 0.09603 0.000001000.00000 53 D7 0.00496 0.00183 0.000001000.00000 54 D8 0.00801 0.00969 0.000001000.00000 55 D9 0.03096 0.01563 0.000001000.00000 56 D10 -0.02184 -0.01001 0.000001000.00000 57 D11 -0.01879 -0.00216 0.000001000.00000 58 D12 0.00417 0.00378 0.000001000.00000 59 D13 -0.00111 -0.00181 0.000001000.00000 60 D14 0.00194 0.00605 0.000001000.00000 61 D15 0.02490 0.01199 0.000001000.00000 62 D16 0.13453 -0.02442 0.000001000.00000 63 D17 0.20637 -0.07290 0.000001000.00000 64 D18 0.05963 0.11506 0.000001000.00000 65 D19 0.08529 -0.01752 0.000001000.00000 66 D20 0.15713 -0.06600 0.000001000.00000 67 D21 0.01039 0.12196 0.000001000.00000 68 D22 0.01112 -0.00985 0.000001000.00000 69 D23 -0.07531 0.00738 0.000001000.00000 70 D24 0.10601 -0.00207 0.000001000.00000 71 D25 0.00271 -0.01731 0.000001000.00000 72 D26 -0.08373 -0.00009 0.000001000.00000 73 D27 0.09759 -0.00954 0.000001000.00000 74 D28 0.00062 -0.01083 0.000001000.00000 75 D29 -0.08582 0.00640 0.000001000.00000 76 D30 0.09551 -0.00306 0.000001000.00000 77 D31 -0.20435 0.08005 0.000001000.00000 78 D32 -0.07454 0.05520 0.000001000.00000 79 D33 -0.22706 0.07593 0.000001000.00000 80 D34 -0.09725 0.05109 0.000001000.00000 81 D35 -0.28580 -0.09521 0.000001000.00000 82 D36 -0.15598 -0.12006 0.000001000.00000 83 D37 0.11199 0.03137 0.000001000.00000 84 D38 0.13159 -0.12945 0.000001000.00000 85 D39 -0.02103 0.08839 0.000001000.00000 86 D40 -0.00870 0.04918 0.000001000.00000 87 D41 0.01089 -0.11164 0.000001000.00000 88 D42 -0.14172 0.10621 0.000001000.00000 RFO step: Lambda0=5.238730610D-08 Lambda=-3.76532768D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077481 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60990 0.00019 0.00000 -0.00006 -0.00006 2.60984 R2 4.05168 -0.00031 0.00000 -0.00147 -0.00147 4.05021 R3 2.02946 0.00000 0.00000 0.00001 0.00001 2.02947 R4 2.02985 0.00002 0.00000 0.00006 0.00006 2.02991 R5 2.61076 -0.00020 0.00000 -0.00010 -0.00010 2.61067 R6 2.03398 0.00006 0.00000 0.00002 0.00002 2.03400 R7 4.05133 -0.00035 0.00000 -0.00280 -0.00280 4.04853 R8 2.02935 0.00001 0.00000 0.00003 0.00003 2.02938 R9 2.02993 -0.00001 0.00000 0.00002 0.00002 2.02995 R10 2.61062 -0.00016 0.00000 -0.00004 -0.00004 2.61058 R11 2.02942 -0.00003 0.00000 0.00001 0.00001 2.02943 R12 2.03006 -0.00005 0.00000 -0.00007 -0.00007 2.02999 R13 2.60947 0.00022 0.00000 0.00002 0.00002 2.60949 R14 2.03387 0.00007 0.00000 0.00003 0.00003 2.03390 R15 2.02992 0.00002 0.00000 0.00008 0.00008 2.02999 R16 2.02935 0.00000 0.00000 0.00001 0.00001 2.02936 A1 1.80592 -0.00014 0.00000 -0.00008 -0.00008 1.80584 A2 2.08685 0.00005 0.00000 0.00020 0.00020 2.08705 A3 2.07649 -0.00003 0.00000 -0.00037 -0.00037 2.07612 A4 1.76596 -0.00007 0.00000 -0.00029 -0.00029 1.76567 A5 1.59037 0.00019 0.00000 0.00064 0.00064 1.59101 A6 2.00143 0.00000 0.00000 0.00003 0.00003 2.00146 A7 2.12660 -0.00014 0.00000 -0.00071 -0.00071 2.12589 A8 2.04939 0.00006 0.00000 0.00013 0.00013 2.04952 A9 2.04889 0.00009 0.00000 0.00035 0.00035 2.04923 A10 1.80441 0.00001 0.00000 0.00044 0.00044 1.80485 A11 2.08797 0.00002 0.00000 0.00021 0.00021 2.08818 A12 2.07510 -0.00003 0.00000 -0.00040 -0.00040 2.07470 A13 1.76463 -0.00012 0.00000 -0.00044 -0.00044 1.76419 A14 1.59219 0.00017 0.00000 0.00090 0.00090 1.59310 A15 2.00224 -0.00002 0.00000 -0.00028 -0.00028 2.00197 A16 1.80479 -0.00005 0.00000 0.00008 0.00008 1.80486 A17 1.76462 -0.00002 0.00000 -0.00034 -0.00034 1.76428 A18 1.59035 0.00023 0.00000 0.00133 0.00133 1.59168 A19 2.08972 -0.00008 0.00000 -0.00088 -0.00088 2.08884 A20 2.07499 -0.00004 0.00000 0.00015 0.00015 2.07514 A21 2.00120 0.00005 0.00000 0.00026 0.00026 2.00146 A22 2.12469 -0.00018 0.00000 0.00017 0.00017 2.12486 A23 2.04998 0.00010 0.00000 -0.00020 -0.00020 2.04978 A24 2.05018 0.00008 0.00000 -0.00028 -0.00028 2.04990 A25 1.80332 0.00002 0.00000 0.00006 0.00006 1.80339 A26 1.59366 0.00009 0.00000 0.00054 0.00054 1.59420 A27 1.76381 -0.00010 0.00000 -0.00031 -0.00031 1.76350 A28 2.07401 -0.00002 0.00000 0.00028 0.00028 2.07430 A29 2.08961 0.00001 0.00000 -0.00043 -0.00043 2.08918 A30 2.00188 0.00001 0.00000 0.00004 0.00004 2.00191 D1 1.12347 0.00020 0.00000 0.00026 0.00026 1.12373 D2 -1.64838 0.00015 0.00000 0.00092 0.00092 -1.64746 D3 3.06810 0.00005 0.00000 -0.00006 -0.00006 3.06804 D4 0.29625 0.00000 0.00000 0.00060 0.00060 0.29685 D5 -0.60360 0.00008 0.00000 -0.00034 -0.00034 -0.60394 D6 2.90773 0.00003 0.00000 0.00032 0.00032 2.90806 D7 0.00803 -0.00004 0.00000 -0.00062 -0.00062 0.00741 D8 -2.08767 -0.00005 0.00000 -0.00108 -0.00108 -2.08875 D9 2.17985 -0.00007 0.00000 -0.00120 -0.00120 2.17865 D10 -2.16270 -0.00001 0.00000 -0.00069 -0.00069 -2.16339 D11 2.02479 -0.00002 0.00000 -0.00115 -0.00115 2.02364 D12 0.00913 -0.00004 0.00000 -0.00127 -0.00127 0.00785 D13 2.10578 -0.00005 0.00000 -0.00083 -0.00083 2.10495 D14 0.01008 -0.00006 0.00000 -0.00129 -0.00129 0.00879 D15 -2.00558 -0.00007 0.00000 -0.00141 -0.00141 -2.00700 D16 -1.12883 -0.00023 0.00000 -0.00049 -0.00049 -1.12932 D17 -3.07127 -0.00010 0.00000 -0.00035 -0.00035 -3.07162 D18 0.59907 -0.00003 0.00000 0.00071 0.00071 0.59978 D19 1.64313 -0.00019 0.00000 -0.00119 -0.00119 1.64193 D20 -0.29932 -0.00005 0.00000 -0.00105 -0.00105 -0.30037 D21 -2.91216 0.00001 0.00000 0.00001 0.00001 -2.91216 D22 0.00399 -0.00003 0.00000 0.00061 0.00061 0.00460 D23 -2.16888 0.00008 0.00000 0.00169 0.00169 -2.16719 D24 2.10000 -0.00002 0.00000 0.00116 0.00116 2.10115 D25 2.17479 -0.00006 0.00000 0.00083 0.00083 2.17562 D26 0.00192 0.00006 0.00000 0.00191 0.00191 0.00383 D27 -2.01240 -0.00004 0.00000 0.00138 0.00138 -2.01102 D28 -2.09259 -0.00005 0.00000 0.00070 0.00070 -2.09190 D29 2.01772 0.00006 0.00000 0.00178 0.00178 2.01950 D30 0.00341 -0.00004 0.00000 0.00125 0.00125 0.00466 D31 1.12854 0.00014 0.00000 -0.00058 -0.00058 1.12797 D32 -1.64352 0.00012 0.00000 0.00042 0.00042 -1.64309 D33 3.07207 0.00005 0.00000 -0.00136 -0.00136 3.07070 D34 0.30001 0.00002 0.00000 -0.00036 -0.00036 0.29964 D35 -0.59735 -0.00008 0.00000 -0.00225 -0.00225 -0.59960 D36 2.91378 -0.00011 0.00000 -0.00125 -0.00125 2.91253 D37 -1.13392 -0.00013 0.00000 0.00061 0.00061 -1.13331 D38 0.59471 -0.00002 0.00000 0.00139 0.00139 0.59609 D39 -3.07535 -0.00001 0.00000 0.00116 0.00116 -3.07419 D40 1.63810 -0.00010 0.00000 -0.00037 -0.00037 1.63773 D41 -2.91646 0.00001 0.00000 0.00040 0.00040 -2.91605 D42 -0.30333 0.00001 0.00000 0.00018 0.00018 -0.30315 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.002868 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-1.856533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782366 -0.079489 -1.770152 2 6 0 -1.617163 0.614180 -2.624133 3 6 0 -1.186857 1.062699 -3.857919 4 6 0 0.322637 2.500859 -3.365002 5 6 0 0.348136 2.478066 -1.983969 6 6 0 0.735424 1.353181 -1.282914 7 1 0 -1.132449 -0.352315 -0.792207 8 1 0 -2.476237 1.098431 -2.192841 9 1 0 -0.253998 3.203453 -1.464684 10 1 0 1.499663 0.721967 -1.697005 11 1 0 0.683812 1.350733 -0.210266 12 1 0 -0.050139 -0.746115 -2.186469 13 1 0 -1.844447 1.654199 -4.466989 14 1 0 -0.477862 0.470892 -4.406556 15 1 0 -0.046126 3.370586 -3.875791 16 1 0 1.063262 1.942727 -3.907147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381067 0.000000 3 C 2.413913 1.381506 0.000000 4 C 3.228432 2.805578 2.142392 0.000000 5 C 2.804433 2.783214 2.805559 1.381457 0.000000 6 C 2.143276 2.807072 3.226483 2.413016 1.380882 7 H 1.073950 2.127208 3.376954 4.108182 3.409324 8 H 2.106029 1.076345 2.106243 3.342823 3.150255 9 H 3.339191 3.147519 3.343745 2.106504 1.076294 10 H 2.419781 3.253581 3.464540 2.707777 2.119491 11 H 2.574579 3.415223 4.109469 3.377217 2.128281 12 H 1.074182 2.120736 2.712505 3.474298 3.254992 13 H 3.377368 2.128242 1.073901 2.574386 3.413439 14 H 2.710400 2.120276 1.074203 2.417932 3.252683 15 H 4.108380 3.410657 2.574477 1.073926 2.128621 16 H 3.473104 3.255125 2.416591 1.074224 2.120520 6 7 8 9 10 6 C 0.000000 7 H 2.576521 0.000000 8 H 3.347780 2.423264 0.000000 9 H 2.106063 3.723895 3.146376 0.000000 10 H 1.074227 2.983413 4.024346 3.047469 0.000000 11 H 1.073892 2.556919 3.739006 2.426030 1.808688 12 H 2.416726 1.808436 3.047679 4.020152 2.190143 13 H 4.109097 4.247006 2.424827 3.734107 4.441276 14 H 3.465204 3.764263 3.047596 4.021395 3.363824 15 H 3.376945 4.954653 3.728331 2.425816 3.761882 16 H 2.709546 4.448732 4.022404 3.047988 2.562309 11 12 13 14 15 11 H 0.000000 12 H 2.973354 0.000000 13 H 4.960229 3.765876 0.000000 14 H 4.442123 2.567653 1.808707 0.000000 15 H 4.248375 4.449838 2.555281 2.979318 0.000000 16 H 3.763159 3.380868 2.975137 2.188783 1.808454 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 1.071906 1.206906 -0.175211 2 6 0 1.392305 -0.001406 0.411878 3 6 0 1.070064 -1.207000 -0.180796 4 6 0 -1.072321 -1.206612 -0.174950 5 6 0 -1.390907 0.001771 0.413895 6 6 0 -1.071363 1.206397 -0.180750 7 1 0 1.278304 2.121785 0.348014 8 1 0 1.576187 -0.004064 1.472397 9 1 0 -1.570176 0.004448 1.475151 10 1 0 -1.093746 1.277482 -1.252388 11 1 0 -1.278575 2.125597 0.334398 12 1 0 1.096365 1.287421 -1.246092 13 1 0 1.277702 -2.125204 0.335973 14 1 0 1.091081 -1.280220 -1.252294 15 1 0 -1.277556 -2.122760 0.346461 16 1 0 -1.097688 -1.284815 -1.246023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343316 3.7511437 2.3760801 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 228.7426205446 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000006 0.000487 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) = -231.602796029 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000251080 -0.000243186 0.000057913 2 6 -0.000198563 0.000359113 -0.000007734 3 6 0.000324200 0.000053044 0.000117810 4 6 -0.000241226 -0.000457520 -0.000284286 5 6 -0.000198178 0.000281140 -0.000046720 6 6 0.000009454 -0.000253415 -0.000019230 7 1 0.000049671 -0.000038104 0.000006638 8 1 0.000074046 0.000165803 0.000078889 9 1 -0.000081986 0.000011074 0.000021344 10 1 0.000007524 -0.000004862 0.000034780 11 1 -0.000058572 0.000021089 -0.000001367 12 1 -0.000017617 0.000032968 -0.000090107 13 1 -0.000021344 -0.000029042 -0.000019198 14 1 -0.000037756 -0.000038386 -0.000024569 15 1 0.000029610 0.000040865 0.000084035 16 1 0.000109657 0.000099420 0.000091801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457520 RMS 0.000148573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310660 RMS 0.000082844 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07974 0.00458 0.01109 0.01895 0.02054 Eigenvalues --- 0.02589 0.03885 0.04214 0.05347 0.05979 Eigenvalues --- 0.06271 0.06426 0.06466 0.06670 0.07081 Eigenvalues --- 0.07607 0.08126 0.08414 0.08658 0.09583 Eigenvalues --- 0.10126 0.10721 0.15014 0.15040 0.15351 Eigenvalues --- 0.16335 0.19889 0.26118 0.36008 0.36029 Eigenvalues --- 0.36033 0.36039 0.36058 0.36061 0.36113 Eigenvalues --- 0.36203 0.36371 0.37075 0.39631 0.41753 Eigenvalues --- 0.44680 0.535941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 D36 1 0.60071 -0.53542 -0.14280 -0.13959 -0.12642 A25 D38 A18 R5 R10 1 -0.12605 -0.12523 0.12379 0.12188 0.12124 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03291 -0.13959 0.00007 -0.07974 2 R2 -0.51886 0.60071 -0.00006 0.00458 3 R3 0.00195 -0.00384 -0.00023 0.01109 4 R4 0.00140 -0.00984 0.00007 0.01895 5 R5 -0.05310 0.12188 -0.00013 0.02054 6 R6 -0.00014 -0.00528 0.00000 0.02589 7 R7 0.39806 -0.53542 0.00002 0.03885 8 R8 -0.00467 -0.00039 0.00000 0.04214 9 R9 -0.00409 0.00339 0.00001 0.05347 10 R10 -0.06462 0.12124 -0.00004 0.05979 11 R11 -0.00447 0.00267 0.00000 0.06271 12 R12 -0.00428 0.00336 -0.00001 0.06426 13 R13 0.05434 -0.14280 0.00001 0.06466 14 R14 -0.00015 -0.00563 0.00002 0.06670 15 R15 0.00141 -0.00789 0.00000 0.07081 16 R16 0.00194 -0.00347 0.00004 0.07607 17 A1 0.13404 -0.09034 0.00003 0.08126 18 A2 -0.03632 0.04509 0.00001 0.08414 19 A3 -0.01606 0.03596 0.00001 0.08658 20 A4 0.03026 -0.00747 -0.00006 0.09583 21 A5 -0.03859 -0.09421 0.00002 0.10126 22 A6 -0.01502 0.01618 -0.00012 0.10721 23 A7 -0.00193 0.01063 -0.00003 0.15014 24 A8 -0.01424 0.00817 0.00002 0.15040 25 A9 0.00092 -0.01772 0.00022 0.15351 26 A10 -0.04985 0.09594 0.00030 0.16335 27 A11 0.02558 -0.04103 -0.00015 0.19889 28 A12 0.03078 -0.03811 -0.00037 0.26118 29 A13 -0.03930 -0.00472 -0.00001 0.36008 30 A14 -0.04640 0.08938 0.00000 0.36029 31 A15 0.01278 -0.01249 0.00000 0.36033 32 A16 0.00654 0.08717 0.00001 0.36039 33 A17 -0.06007 -0.03975 -0.00001 0.36058 34 A18 0.04390 0.12379 0.00000 0.36061 35 A19 0.09889 -0.03769 0.00000 0.36113 36 A20 0.07814 -0.03943 -0.00002 0.36203 37 A21 -0.17971 -0.00853 -0.00001 0.36371 38 A22 -0.02687 0.02121 0.00012 0.37075 39 A23 0.01572 -0.02424 0.00007 0.39631 40 A24 -0.02972 0.00966 -0.00014 0.41753 41 A25 0.16512 -0.12605 0.00031 0.44680 42 A26 -0.06304 -0.07706 0.00024 0.53594 43 A27 0.03188 0.00163 0.000001000.00000 44 A28 -0.01150 0.03484 0.000001000.00000 45 A29 -0.04842 0.05544 0.000001000.00000 46 A30 -0.01208 0.01207 0.000001000.00000 47 D1 -0.05434 -0.05340 0.000001000.00000 48 D2 -0.00807 -0.05290 0.000001000.00000 49 D3 0.06023 -0.10462 0.000001000.00000 50 D4 0.10651 -0.10412 0.000001000.00000 51 D5 -0.08329 0.10082 0.000001000.00000 52 D6 -0.03701 0.10131 0.000001000.00000 53 D7 0.00490 -0.00246 0.000001000.00000 54 D8 0.00784 0.00414 0.000001000.00000 55 D9 0.03077 0.00908 0.000001000.00000 56 D10 -0.02187 -0.01268 0.000001000.00000 57 D11 -0.01892 -0.00608 0.000001000.00000 58 D12 0.00401 -0.00114 0.000001000.00000 59 D13 -0.00117 -0.00692 0.000001000.00000 60 D14 0.00178 -0.00032 0.000001000.00000 61 D15 0.02471 0.00463 0.000001000.00000 62 D16 0.13449 -0.03627 0.000001000.00000 63 D17 0.20631 -0.07830 0.000001000.00000 64 D18 0.05974 0.11463 0.000001000.00000 65 D19 0.08516 -0.03155 0.000001000.00000 66 D20 0.15699 -0.07358 0.000001000.00000 67 D21 0.01042 0.11935 0.000001000.00000 68 D22 0.01118 -0.00795 0.000001000.00000 69 D23 -0.07513 0.01551 0.000001000.00000 70 D24 0.10621 0.00079 0.000001000.00000 71 D25 0.00281 -0.01679 0.000001000.00000 72 D26 -0.08350 0.00668 0.000001000.00000 73 D27 0.09784 -0.00804 0.000001000.00000 74 D28 0.00072 -0.00982 0.000001000.00000 75 D29 -0.08560 0.01365 0.000001000.00000 76 D30 0.09574 -0.00107 0.000001000.00000 77 D31 -0.20434 0.08149 0.000001000.00000 78 D32 -0.07438 0.05974 0.000001000.00000 79 D33 -0.22730 0.07536 0.000001000.00000 80 D34 -0.09733 0.05361 0.000001000.00000 81 D35 -0.28610 -0.10467 0.000001000.00000 82 D36 -0.15614 -0.12642 0.000001000.00000 83 D37 0.11203 0.02997 0.000001000.00000 84 D38 0.13175 -0.12523 0.000001000.00000 85 D39 -0.02086 0.09029 0.000001000.00000 86 D40 -0.00877 0.04488 0.000001000.00000 87 D41 0.01095 -0.11032 0.000001000.00000 88 D42 -0.14166 0.10520 0.000001000.00000 RFO step: Lambda0=5.807036262D-08 Lambda=-9.10141607D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271002 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60984 0.00020 0.00000 0.00070 0.00070 2.61054 R2 4.05021 -0.00019 0.00000 -0.00450 -0.00450 4.04570 R3 2.02947 0.00000 0.00000 -0.00001 -0.00001 2.02946 R4 2.02991 0.00000 0.00000 0.00012 0.00012 2.03003 R5 2.61067 -0.00003 0.00000 0.00017 0.00017 2.61084 R6 2.03400 0.00005 0.00000 0.00005 0.00005 2.03405 R7 4.04853 -0.00031 0.00000 -0.00406 -0.00406 4.04448 R8 2.02938 0.00001 0.00000 0.00005 0.00005 2.02943 R9 2.02995 0.00001 0.00000 0.00012 0.00012 2.03007 R10 2.61058 0.00001 0.00000 0.00050 0.00050 2.61107 R11 2.02943 -0.00002 0.00000 0.00006 0.00006 2.02948 R12 2.02999 -0.00002 0.00000 0.00002 0.00002 2.03001 R13 2.60949 0.00018 0.00000 0.00075 0.00075 2.61024 R14 2.03390 0.00006 0.00000 0.00017 0.00017 2.03407 R15 2.02999 -0.00001 0.00000 0.00004 0.00004 2.03003 R16 2.02936 0.00000 0.00000 0.00008 0.00008 2.02944 A1 1.80584 -0.00012 0.00000 -0.00038 -0.00039 1.80545 A2 2.08705 0.00005 0.00000 0.00095 0.00095 2.08800 A3 2.07612 -0.00003 0.00000 -0.00153 -0.00153 2.07459 A4 1.76567 -0.00005 0.00000 -0.00107 -0.00106 1.76461 A5 1.59101 0.00015 0.00000 0.00255 0.00256 1.59357 A6 2.00146 0.00000 0.00000 0.00001 0.00001 2.00147 A7 2.12589 -0.00011 0.00000 -0.00229 -0.00229 2.12360 A8 2.04952 0.00006 0.00000 0.00044 0.00044 2.04995 A9 2.04923 0.00006 0.00000 0.00076 0.00075 2.04999 A10 1.80485 0.00000 0.00000 0.00026 0.00026 1.80511 A11 2.08818 0.00001 0.00000 0.00069 0.00069 2.08887 A12 2.07470 -0.00003 0.00000 -0.00093 -0.00093 2.07377 A13 1.76419 -0.00008 0.00000 -0.00057 -0.00057 1.76362 A14 1.59310 0.00014 0.00000 0.00174 0.00174 1.59483 A15 2.00197 -0.00001 0.00000 -0.00052 -0.00052 2.00145 A16 1.80486 -0.00003 0.00000 -0.00002 -0.00002 1.80484 A17 1.76428 0.00000 0.00000 -0.00031 -0.00031 1.76397 A18 1.59168 0.00018 0.00000 0.00276 0.00276 1.59444 A19 2.08884 -0.00006 0.00000 -0.00187 -0.00187 2.08697 A20 2.07514 -0.00003 0.00000 0.00042 0.00042 2.07556 A21 2.00146 0.00002 0.00000 0.00038 0.00037 2.00184 A22 2.12486 -0.00015 0.00000 0.00058 0.00058 2.12544 A23 2.04978 0.00008 0.00000 -0.00075 -0.00075 2.04904 A24 2.04990 0.00008 0.00000 -0.00101 -0.00101 2.04889 A25 1.80339 0.00001 0.00000 0.00075 0.00074 1.80413 A26 1.59420 0.00006 0.00000 0.00140 0.00140 1.59560 A27 1.76350 -0.00007 0.00000 -0.00029 -0.00029 1.76321 A28 2.07430 -0.00001 0.00000 0.00081 0.00081 2.07510 A29 2.08918 0.00001 0.00000 -0.00152 -0.00151 2.08766 A30 2.00191 0.00000 0.00000 -0.00015 -0.00015 2.00176 D1 1.12373 0.00018 0.00000 0.00354 0.00354 1.12727 D2 -1.64746 0.00013 0.00000 0.00668 0.00668 -1.64078 D3 3.06804 0.00005 0.00000 0.00240 0.00240 3.07044 D4 0.29685 0.00000 0.00000 0.00554 0.00554 0.30238 D5 -0.60394 0.00008 0.00000 0.00123 0.00123 -0.60270 D6 2.90806 0.00004 0.00000 0.00438 0.00438 2.91243 D7 0.00741 -0.00003 0.00000 -0.00456 -0.00456 0.00286 D8 -2.08875 -0.00004 0.00000 -0.00592 -0.00592 -2.09467 D9 2.17865 -0.00005 0.00000 -0.00605 -0.00605 2.17260 D10 -2.16339 -0.00001 0.00000 -0.00500 -0.00500 -2.16838 D11 2.02364 -0.00002 0.00000 -0.00636 -0.00636 2.01727 D12 0.00785 -0.00003 0.00000 -0.00649 -0.00649 0.00136 D13 2.10495 -0.00004 0.00000 -0.00547 -0.00547 2.09948 D14 0.00879 -0.00004 0.00000 -0.00684 -0.00684 0.00195 D15 -2.00700 -0.00005 0.00000 -0.00696 -0.00696 -2.01396 D16 -1.12932 -0.00020 0.00000 -0.00160 -0.00160 -1.13091 D17 -3.07162 -0.00010 0.00000 -0.00140 -0.00140 -3.07302 D18 0.59978 -0.00004 0.00000 0.00032 0.00032 0.60010 D19 1.64193 -0.00015 0.00000 -0.00480 -0.00480 1.63713 D20 -0.30037 -0.00005 0.00000 -0.00460 -0.00460 -0.30497 D21 -2.91216 0.00001 0.00000 -0.00289 -0.00289 -2.91504 D22 0.00460 -0.00003 0.00000 0.00019 0.00019 0.00479 D23 -2.16719 0.00005 0.00000 0.00239 0.00239 -2.16479 D24 2.10115 -0.00002 0.00000 0.00142 0.00142 2.10257 D25 2.17562 -0.00005 0.00000 0.00081 0.00081 2.17643 D26 0.00383 0.00002 0.00000 0.00302 0.00302 0.00685 D27 -2.01102 -0.00004 0.00000 0.00204 0.00204 -2.00898 D28 -2.09190 -0.00004 0.00000 0.00061 0.00061 -2.09129 D29 2.01950 0.00003 0.00000 0.00281 0.00281 2.02231 D30 0.00466 -0.00003 0.00000 0.00183 0.00183 0.00649 D31 1.12797 0.00012 0.00000 -0.00127 -0.00127 1.12670 D32 -1.64309 0.00010 0.00000 0.00252 0.00252 -1.64057 D33 3.07070 0.00007 0.00000 -0.00257 -0.00257 3.06814 D34 0.29964 0.00005 0.00000 0.00123 0.00123 0.30087 D35 -0.59960 -0.00006 0.00000 -0.00468 -0.00468 -0.60428 D36 2.91253 -0.00008 0.00000 -0.00089 -0.00089 2.91164 D37 -1.13331 -0.00010 0.00000 0.00316 0.00316 -1.13014 D38 0.59609 -0.00003 0.00000 0.00554 0.00554 0.60163 D39 -3.07419 -0.00002 0.00000 0.00372 0.00372 -3.07047 D40 1.63773 -0.00007 0.00000 -0.00058 -0.00058 1.63716 D41 -2.91605 0.00000 0.00000 0.00180 0.00180 -2.91426 D42 -0.30315 0.00001 0.00000 -0.00002 -0.00002 -0.30318 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.009994 0.001800 NO RMS Displacement 0.002710 0.001200 NO Predicted change in Energy=-4.521663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780814 -0.079500 -1.771197 2 6 0 -1.617227 0.615734 -2.622919 3 6 0 -1.186664 1.063208 -3.857094 4 6 0 0.322347 2.499374 -3.366219 5 6 0 0.348318 2.477505 -1.984915 6 6 0 0.733756 1.352460 -1.282321 7 1 0 -1.128591 -0.354822 -0.793134 8 1 0 -2.473181 1.103368 -2.189181 9 1 0 -0.255355 3.202416 -1.466568 10 1 0 1.500331 0.721562 -1.692608 11 1 0 0.678523 1.351763 -0.209809 12 1 0 -0.050098 -0.745513 -2.191297 13 1 0 -1.843331 1.654950 -4.466976 14 1 0 -0.479378 0.469003 -4.405474 15 1 0 -0.047553 3.369421 -3.875704 16 1 0 1.064207 1.943125 -3.908628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381436 0.000000 3 C 2.412771 1.381595 0.000000 4 C 3.226708 2.804022 2.140244 0.000000 5 C 2.803370 2.781476 2.803829 1.381721 0.000000 6 C 2.140894 2.804833 3.225079 2.413980 1.381277 7 H 1.073946 2.128112 3.376690 4.107605 3.409352 8 H 2.106655 1.076371 2.106816 3.339046 3.144970 9 H 3.337645 3.143687 3.340383 2.106343 1.076384 10 H 2.418987 3.255126 3.467227 2.710947 2.120357 11 H 2.572179 3.411056 4.106686 3.377394 2.127752 12 H 1.074246 2.120184 2.708899 3.471087 3.254100 13 H 3.377052 2.128764 1.073930 2.571941 3.411825 14 H 2.707607 2.119842 1.074269 2.417689 3.252424 15 H 4.106297 3.408246 2.572263 1.073957 2.127748 16 H 3.473287 3.256548 2.417298 1.074233 2.121021 6 7 8 9 10 6 C 0.000000 7 H 2.573412 0.000000 8 H 3.341989 2.425529 0.000000 9 H 2.105855 3.724245 3.137981 0.000000 10 H 1.074246 2.979746 4.022582 3.047649 0.000000 11 H 1.073933 2.553108 3.729993 2.424147 1.808649 12 H 2.417054 1.808493 3.047901 4.019142 2.191992 13 H 4.107907 4.248194 2.426788 3.730786 4.443918 14 H 3.465007 3.761538 3.047889 4.019813 3.367889 15 H 3.377012 4.953874 3.723309 2.423841 3.764706 16 H 2.712116 4.449183 4.021792 3.048067 2.567716 11 12 13 14 15 11 H 0.000000 12 H 2.975861 0.000000 13 H 4.957331 3.762528 0.000000 14 H 4.441126 2.561622 1.808486 0.000000 15 H 4.246989 4.446337 2.552222 2.979858 0.000000 16 H 3.765597 3.379301 2.974656 2.191471 1.808705 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 1.071781 1.205594 -0.176588 2 6 0 1.390916 -0.001985 0.413559 3 6 0 1.068559 -1.207172 -0.180087 4 6 0 -1.071681 -1.206296 -0.176178 5 6 0 -1.390557 0.002173 0.412951 6 6 0 -1.069110 1.207680 -0.179799 7 1 0 1.278738 2.122020 0.343694 8 1 0 1.569661 -0.003713 1.474984 9 1 0 -1.568311 0.004127 1.474554 10 1 0 -1.094070 1.282308 -1.251159 11 1 0 -1.274363 2.125454 0.338750 12 1 0 1.097920 1.282269 -1.247774 13 1 0 1.274922 -2.126165 0.335849 14 1 0 1.092392 -1.279345 -1.251664 15 1 0 -1.277272 -2.121526 0.346766 16 1 0 -1.099066 -1.285400 -1.247145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338402 3.7564106 2.3784922 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 228.7916589426 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000142 0.000305 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800588 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 0.000004675 -0.000112101 -0.000076334 2 6 0.000126105 0.000211502 0.000076316 3 6 0.000150410 -0.000002565 0.000026392 4 6 -0.000119480 -0.000162019 0.000092108 5 6 -0.000249793 0.000016253 -0.000076796 6 6 0.000061856 0.000030375 -0.000029507 7 1 0.000007447 0.000012855 0.000001211 8 1 -0.000001278 0.000006206 -0.000008420 9 1 -0.000037940 0.000008622 -0.000011121 10 1 -0.000042705 -0.000021520 -0.000037802 11 1 0.000048189 -0.000003521 0.000003354 12 1 -0.000008721 0.000016837 -0.000016199 13 1 -0.000038747 0.000001969 0.000053051 14 1 -0.000030069 -0.000007026 -0.000020739 15 1 0.000108752 0.000011325 -0.000036963 16 1 0.000021299 -0.000007192 0.000061449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249793 RMS 0.000074071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172311 RMS 0.000045054 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07875 0.00302 0.01172 0.01522 0.02023 Eigenvalues --- 0.02617 0.03814 0.04228 0.05350 0.06006 Eigenvalues --- 0.06287 0.06444 0.06457 0.06701 0.07088 Eigenvalues --- 0.07570 0.08151 0.08420 0.08657 0.09483 Eigenvalues --- 0.10132 0.10454 0.14517 0.15002 0.15033 Eigenvalues --- 0.15836 0.19708 0.25079 0.36007 0.36029 Eigenvalues --- 0.36033 0.36038 0.36058 0.36061 0.36114 Eigenvalues --- 0.36202 0.36369 0.36943 0.39595 0.41689 Eigenvalues --- 0.44256 0.536231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 A18 1 0.58255 -0.55395 -0.13843 -0.13455 0.13434 D36 D38 A25 R10 R5 1 -0.13032 -0.12505 -0.12468 0.12097 0.11910 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03292 -0.13455 0.00009 -0.07875 2 R2 -0.51914 0.58255 -0.00006 0.00302 3 R3 0.00195 -0.00389 0.00005 0.01172 4 R4 0.00141 -0.00971 -0.00004 0.01522 5 R5 -0.05295 0.11910 0.00003 0.02023 6 R6 -0.00014 -0.00447 0.00004 0.02617 7 R7 0.39741 -0.55395 0.00004 0.03814 8 R8 -0.00466 -0.00002 -0.00001 0.04228 9 R9 -0.00408 0.00381 -0.00001 0.05350 10 R10 -0.06465 0.12097 0.00001 0.06006 11 R11 -0.00446 0.00247 0.00002 0.06287 12 R12 -0.00427 0.00271 0.00001 0.06444 13 R13 0.05446 -0.13843 0.00003 0.06457 14 R14 -0.00013 -0.00409 -0.00002 0.06701 15 R15 0.00141 -0.00826 -0.00007 0.07088 16 R16 0.00195 -0.00317 0.00008 0.07570 17 A1 0.13399 -0.09844 -0.00001 0.08151 18 A2 -0.03612 0.04723 0.00002 0.08420 19 A3 -0.01644 0.03320 -0.00003 0.08657 20 A4 0.02997 -0.01149 -0.00005 0.09483 21 A5 -0.03809 -0.07948 -0.00004 0.10132 22 A6 -0.01508 0.01606 -0.00007 0.10454 23 A7 -0.00204 0.00485 -0.00021 0.14517 24 A8 -0.01435 0.01104 0.00001 0.15002 25 A9 0.00087 -0.01480 0.00003 0.15033 26 A10 -0.04980 0.09278 0.00011 0.15836 27 A11 0.02558 -0.04086 -0.00005 0.19708 28 A12 0.03086 -0.03903 -0.00018 0.25079 29 A13 -0.03925 -0.00991 -0.00001 0.36007 30 A14 -0.04629 0.10097 0.00000 0.36029 31 A15 0.01279 -0.01336 0.00000 0.36033 32 A16 0.00664 0.08480 0.00000 0.36038 33 A17 -0.06040 -0.03556 0.00000 0.36058 34 A18 0.04426 0.13434 0.00001 0.36061 35 A19 0.09884 -0.04143 0.00000 0.36114 36 A20 0.07814 -0.04374 -0.00001 0.36202 37 A21 -0.17968 -0.00682 -0.00002 0.36369 38 A22 -0.02721 0.01243 0.00004 0.36943 39 A23 0.01569 -0.01950 0.00005 0.39595 40 A24 -0.02994 0.01382 -0.00001 0.41689 41 A25 0.16509 -0.12468 0.00016 0.44256 42 A26 -0.06291 -0.07156 -0.00012 0.53623 43 A27 0.03207 -0.00073 0.000001000.00000 44 A28 -0.01159 0.03271 0.000001000.00000 45 A29 -0.04861 0.05620 0.000001000.00000 46 A30 -0.01215 0.01153 0.000001000.00000 47 D1 -0.05371 -0.03895 0.000001000.00000 48 D2 -0.00711 -0.03913 0.000001000.00000 49 D3 0.06068 -0.09996 0.000001000.00000 50 D4 0.10729 -0.10014 0.000001000.00000 51 D5 -0.08295 0.10329 0.000001000.00000 52 D6 -0.03635 0.10312 0.000001000.00000 53 D7 0.00424 -0.00506 0.000001000.00000 54 D8 0.00696 0.00239 0.000001000.00000 55 D9 0.02988 0.00694 0.000001000.00000 56 D10 -0.02241 -0.01279 0.000001000.00000 57 D11 -0.01969 -0.00534 0.000001000.00000 58 D12 0.00324 -0.00079 0.000001000.00000 59 D13 -0.00179 -0.00976 0.000001000.00000 60 D14 0.00092 -0.00231 0.000001000.00000 61 D15 0.02385 0.00225 0.000001000.00000 62 D16 0.13430 -0.05053 0.000001000.00000 63 D17 0.20608 -0.08401 0.000001000.00000 64 D18 0.05982 0.11183 0.000001000.00000 65 D19 0.08459 -0.04509 0.000001000.00000 66 D20 0.15638 -0.07857 0.000001000.00000 67 D21 0.01012 0.11727 0.000001000.00000 68 D22 0.01131 -0.01007 0.000001000.00000 69 D23 -0.07486 0.01676 0.000001000.00000 70 D24 0.10661 -0.00263 0.000001000.00000 71 D25 0.00299 -0.02220 0.000001000.00000 72 D26 -0.08318 0.00463 0.000001000.00000 73 D27 0.09829 -0.01476 0.000001000.00000 74 D28 0.00087 -0.01410 0.000001000.00000 75 D29 -0.08531 0.01273 0.000001000.00000 76 D30 0.09616 -0.00666 0.000001000.00000 77 D31 -0.20425 0.08865 0.000001000.00000 78 D32 -0.07375 0.06572 0.000001000.00000 79 D33 -0.22768 0.08415 0.000001000.00000 80 D34 -0.09719 0.06122 0.000001000.00000 81 D35 -0.28672 -0.10739 0.000001000.00000 82 D36 -0.15622 -0.13032 0.000001000.00000 83 D37 0.11233 0.02376 0.000001000.00000 84 D38 0.13238 -0.12505 0.000001000.00000 85 D39 -0.02032 0.08544 0.000001000.00000 86 D40 -0.00887 0.03990 0.000001000.00000 87 D41 0.01119 -0.10890 0.000001000.00000 88 D42 -0.14152 0.10158 0.000001000.00000 RFO step: Lambda0=9.724295681D-08 Lambda=-2.72573737D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276285 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 -0.00005 0.00000 -0.00016 -0.00016 2.61038 R2 4.04570 -0.00007 0.00000 -0.00068 -0.00068 4.04502 R3 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02946 R4 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R5 2.61084 -0.00008 0.00000 -0.00032 -0.00032 2.61052 R6 2.03405 0.00000 0.00000 -0.00010 -0.00010 2.03395 R7 4.04448 -0.00017 0.00000 0.00104 0.00104 4.04551 R8 2.02943 -0.00001 0.00000 0.00001 0.00001 2.02945 R9 2.03007 -0.00001 0.00000 -0.00008 -0.00008 2.03000 R10 2.61107 -0.00015 0.00000 -0.00047 -0.00047 2.61061 R11 2.02948 -0.00001 0.00000 -0.00001 -0.00001 2.02948 R12 2.03001 -0.00001 0.00000 -0.00001 -0.00001 2.03000 R13 2.61024 -0.00001 0.00000 0.00009 0.00009 2.61032 R14 2.03407 0.00002 0.00000 -0.00010 -0.00010 2.03397 R15 2.03003 0.00000 0.00000 -0.00005 -0.00005 2.02998 R16 2.02944 0.00000 0.00000 0.00004 0.00004 2.02948 A1 1.80545 -0.00006 0.00000 -0.00098 -0.00098 1.80447 A2 2.08800 0.00003 0.00000 0.00041 0.00041 2.08841 A3 2.07459 -0.00002 0.00000 -0.00038 -0.00038 2.07422 A4 1.76461 -0.00002 0.00000 -0.00046 -0.00046 1.76415 A5 1.59357 0.00006 0.00000 0.00095 0.00095 1.59452 A6 2.00147 0.00000 0.00000 0.00024 0.00024 2.00171 A7 2.12360 -0.00006 0.00000 0.00034 0.00034 2.12393 A8 2.04995 0.00005 0.00000 -0.00006 -0.00006 2.04989 A9 2.04999 0.00002 0.00000 -0.00023 -0.00023 2.04976 A10 1.80511 -0.00002 0.00000 -0.00079 -0.00079 1.80432 A11 2.08887 0.00000 0.00000 -0.00044 -0.00044 2.08842 A12 2.07377 -0.00002 0.00000 0.00047 0.00047 2.07424 A13 1.76362 -0.00002 0.00000 0.00013 0.00013 1.76375 A14 1.59483 0.00007 0.00000 0.00008 0.00008 1.59491 A15 2.00145 0.00001 0.00000 0.00033 0.00033 2.00177 A16 1.80484 0.00001 0.00000 -0.00044 -0.00044 1.80441 A17 1.76397 0.00001 0.00000 0.00030 0.00030 1.76427 A18 1.59444 0.00004 0.00000 -0.00036 -0.00036 1.59408 A19 2.08697 -0.00001 0.00000 0.00100 0.00100 2.08797 A20 2.07556 -0.00002 0.00000 -0.00081 -0.00081 2.07475 A21 2.00184 -0.00001 0.00000 0.00002 0.00002 2.00186 A22 2.12544 -0.00010 0.00000 -0.00054 -0.00054 2.12489 A23 2.04904 0.00004 0.00000 0.00034 0.00034 2.04937 A24 2.04889 0.00008 0.00000 0.00055 0.00055 2.04944 A25 1.80413 0.00000 0.00000 0.00036 0.00036 1.80449 A26 1.59560 0.00000 0.00000 -0.00103 -0.00103 1.59456 A27 1.76321 0.00000 0.00000 0.00085 0.00085 1.76406 A28 2.07510 -0.00001 0.00000 -0.00017 -0.00017 2.07493 A29 2.08766 0.00001 0.00000 0.00008 0.00008 2.08774 A30 2.00176 0.00000 0.00000 -0.00004 -0.00004 2.00172 D1 1.12727 0.00008 0.00000 0.00337 0.00337 1.13065 D2 -1.64078 0.00003 0.00000 0.00328 0.00328 -1.63749 D3 3.07044 0.00003 0.00000 0.00230 0.00230 3.07274 D4 0.30238 -0.00003 0.00000 0.00221 0.00221 0.30460 D5 -0.60270 0.00005 0.00000 0.00295 0.00295 -0.59976 D6 2.91243 0.00000 0.00000 0.00286 0.00286 2.91529 D7 0.00286 0.00000 0.00000 -0.00386 -0.00386 -0.00100 D8 -2.09467 0.00001 0.00000 -0.00344 -0.00344 -2.09811 D9 2.17260 0.00001 0.00000 -0.00327 -0.00327 2.16933 D10 -2.16838 0.00000 0.00000 -0.00372 -0.00372 -2.17211 D11 2.01727 0.00001 0.00000 -0.00330 -0.00330 2.01397 D12 0.00136 0.00001 0.00000 -0.00313 -0.00313 -0.00177 D13 2.09948 -0.00001 0.00000 -0.00413 -0.00413 2.09534 D14 0.00195 0.00000 0.00000 -0.00372 -0.00372 -0.00176 D15 -2.01396 0.00000 0.00000 -0.00355 -0.00355 -2.01750 D16 -1.13091 -0.00010 0.00000 0.00061 0.00062 -1.13030 D17 -3.07302 -0.00006 0.00000 0.00123 0.00123 -3.07179 D18 0.60010 -0.00003 0.00000 0.00039 0.00039 0.60049 D19 1.63713 -0.00004 0.00000 0.00074 0.00074 1.63787 D20 -0.30497 0.00000 0.00000 0.00135 0.00135 -0.30362 D21 -2.91504 0.00002 0.00000 0.00052 0.00052 -2.91453 D22 0.00479 -0.00003 0.00000 -0.00432 -0.00432 0.00047 D23 -2.16479 -0.00003 0.00000 -0.00537 -0.00537 -2.17016 D24 2.10257 -0.00003 0.00000 -0.00534 -0.00534 2.09723 D25 2.17643 -0.00004 0.00000 -0.00507 -0.00507 2.17136 D26 0.00685 -0.00005 0.00000 -0.00612 -0.00612 0.00072 D27 -2.00898 -0.00005 0.00000 -0.00609 -0.00609 -2.01507 D28 -2.09129 -0.00002 0.00000 -0.00470 -0.00470 -2.09599 D29 2.02231 -0.00003 0.00000 -0.00575 -0.00575 2.01656 D30 0.00649 -0.00003 0.00000 -0.00573 -0.00573 0.00077 D31 1.12670 0.00008 0.00000 0.00253 0.00253 1.12923 D32 -1.64057 0.00002 0.00000 0.00137 0.00137 -1.63920 D33 3.06814 0.00010 0.00000 0.00307 0.00307 3.07121 D34 0.30087 0.00004 0.00000 0.00191 0.00191 0.30278 D35 -0.60428 0.00003 0.00000 0.00350 0.00350 -0.60078 D36 2.91164 -0.00003 0.00000 0.00234 0.00234 2.91398 D37 -1.13014 -0.00006 0.00000 0.00114 0.00114 -1.12900 D38 0.60163 -0.00007 0.00000 0.00007 0.00007 0.60170 D39 -3.07047 -0.00006 0.00000 -0.00021 -0.00020 -3.07068 D40 1.63716 -0.00001 0.00000 0.00226 0.00226 1.63942 D41 -2.91426 -0.00002 0.00000 0.00119 0.00119 -2.91307 D42 -0.30318 -0.00001 0.00000 0.00091 0.00091 -0.30226 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008444 0.001800 NO RMS Displacement 0.002763 0.001200 NO Predicted change in Energy=-1.313903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779169 -0.080442 -1.772535 2 6 0 -1.616535 0.615801 -2.622359 3 6 0 -1.188257 1.063893 -3.856915 4 6 0 0.323451 2.498114 -3.366264 5 6 0 0.347169 2.477976 -1.985141 6 6 0 0.732118 1.353586 -1.281143 7 1 0 -1.125815 -0.358193 -0.794760 8 1 0 -2.471433 1.103592 -2.186843 9 1 0 -0.256702 3.203785 -1.468393 10 1 0 1.499631 0.722915 -1.689953 11 1 0 0.675523 1.353628 -0.208681 12 1 0 -0.047891 -0.744476 -2.194751 13 1 0 -1.845775 1.657321 -4.464249 14 1 0 -0.482664 0.469919 -4.407640 15 1 0 -0.043191 3.367977 -3.878404 16 1 0 1.064830 1.938657 -3.906015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381354 0.000000 3 C 2.412778 1.381426 0.000000 4 C 3.225631 2.803577 2.140792 0.000000 5 C 2.803452 2.780265 2.803694 1.381473 0.000000 6 C 2.140535 2.803455 3.225890 2.413438 1.381323 7 H 1.073942 2.128283 3.376836 4.107492 3.410358 8 H 2.106500 1.076319 2.106480 3.338728 3.142313 9 H 3.339404 3.142998 3.339456 2.106291 1.076330 10 H 2.417671 3.254435 3.469399 2.710120 2.120270 11 H 2.572611 3.409364 4.106974 3.377001 2.127859 12 H 1.074233 2.119870 2.708029 3.467669 3.253338 13 H 3.376802 2.128350 1.073937 2.572556 3.410052 14 H 2.708246 2.119948 1.074228 2.418235 3.254139 15 H 4.107061 3.409917 2.573022 1.073954 2.128128 16 H 3.468261 3.253835 2.417441 1.074228 2.120298 6 7 8 9 10 6 C 0.000000 7 H 2.572677 0.000000 8 H 3.338492 2.425984 0.000000 9 H 2.106197 3.727844 3.135603 0.000000 10 H 1.074219 2.977101 4.020095 3.047705 0.000000 11 H 1.073954 2.553162 3.725449 2.424664 1.808624 12 H 2.417635 1.808621 3.047782 4.019945 2.191548 13 H 4.107304 4.248033 2.425828 3.727177 4.445399 14 H 3.468652 3.761957 3.047735 4.020479 3.373326 15 H 3.377077 4.956337 3.726282 2.425015 3.763771 16 H 2.709790 4.444587 4.019707 3.047786 2.564764 11 12 13 14 15 11 H 0.000000 12 H 2.978229 0.000000 13 H 4.955707 3.761865 0.000000 14 H 4.444502 2.561379 1.808646 0.000000 15 H 4.247473 4.443758 2.553207 2.978585 0.000000 16 H 3.763522 3.371317 2.976978 2.191701 1.808710 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 1.069733 1.206814 -0.178393 2 6 0 1.389998 0.000712 0.413963 3 6 0 1.071077 -1.205963 -0.178120 4 6 0 -1.069714 -1.207199 -0.178329 5 6 0 -1.390267 -0.000597 0.413131 6 6 0 -1.070802 1.206238 -0.178091 7 1 0 1.275915 2.124638 0.339719 8 1 0 1.566964 0.000872 1.475634 9 1 0 -1.568639 -0.000786 1.474578 10 1 0 -1.096504 1.282182 -1.249314 11 1 0 -1.277246 2.123058 0.341717 12 1 0 1.095044 1.280885 -1.249770 13 1 0 1.277488 -2.123394 0.340584 14 1 0 1.097128 -1.280493 -1.249443 15 1 0 -1.275718 -2.124414 0.340956 16 1 0 -1.094573 -1.282581 -1.249621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344034 3.7573109 2.3791949 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 228.8115062538 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000152 -0.000783 Ang= -0.09 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) = -231.602801999 A.U. after 10 cycles NFock= 10 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 0.000100099 -0.000025764 0.000007521 2 6 -0.000027600 0.000121946 -0.000022955 3 6 0.000059054 0.000023463 0.000036144 4 6 0.000015831 -0.000135106 0.000049185 5 6 -0.000125902 0.000143517 -0.000081354 6 6 0.000002134 -0.000126111 0.000003855 7 1 0.000004235 0.000031912 -0.000005923 8 1 -0.000050825 -0.000009345 0.000016241 9 1 -0.000046105 0.000021667 0.000019620 10 1 0.000009167 0.000005925 -0.000020623 11 1 0.000035961 -0.000004305 -0.000013612 12 1 -0.000022480 -0.000042399 0.000004369 13 1 -0.000010796 -0.000016882 0.000017450 14 1 0.000001313 0.000003500 -0.000021704 15 1 0.000021776 -0.000018724 0.000002936 16 1 0.000034138 0.000026706 0.000008851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143517 RMS 0.000051536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095752 RMS 0.000029440 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07890 0.00311 0.01138 0.01575 0.02061 Eigenvalues --- 0.02627 0.03791 0.04233 0.05342 0.06016 Eigenvalues --- 0.06277 0.06449 0.06458 0.06700 0.07103 Eigenvalues --- 0.07556 0.08139 0.08422 0.08636 0.09442 Eigenvalues --- 0.10127 0.10383 0.14385 0.15005 0.15039 Eigenvalues --- 0.15789 0.19682 0.24976 0.36007 0.36029 Eigenvalues --- 0.36033 0.36039 0.36058 0.36061 0.36116 Eigenvalues --- 0.36205 0.36369 0.36935 0.39590 0.41684 Eigenvalues --- 0.44189 0.540341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 A18 1 0.58362 -0.55178 -0.14049 -0.13726 0.13084 D36 D38 A25 R10 D21 1 -0.12950 -0.12826 -0.12455 0.11968 0.11904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03283 -0.13726 -0.00002 -0.07890 2 R2 -0.51942 0.58362 -0.00001 0.00311 3 R3 0.00195 -0.00381 0.00001 0.01138 4 R4 0.00141 -0.00998 0.00001 0.01575 5 R5 -0.05314 0.11899 0.00000 0.02061 6 R6 -0.00015 -0.00481 -0.00001 0.02627 7 R7 0.39765 -0.55178 0.00000 0.03791 8 R8 -0.00466 -0.00006 -0.00001 0.04233 9 R9 -0.00409 0.00368 -0.00002 0.05342 10 R10 -0.06468 0.11968 -0.00001 0.06016 11 R11 -0.00447 0.00246 0.00000 0.06277 12 R12 -0.00428 0.00247 -0.00002 0.06449 13 R13 0.05451 -0.14049 -0.00002 0.06458 14 R14 -0.00015 -0.00433 0.00000 0.06700 15 R15 0.00140 -0.00846 0.00002 0.07103 16 R16 0.00196 -0.00313 0.00001 0.07556 17 A1 0.13405 -0.09735 0.00001 0.08139 18 A2 -0.03608 0.04693 0.00001 0.08422 19 A3 -0.01644 0.03415 0.00001 0.08636 20 A4 0.02993 -0.01067 -0.00001 0.09442 21 A5 -0.03808 -0.08351 -0.00001 0.10127 22 A6 -0.01505 0.01629 -0.00003 0.10383 23 A7 -0.00184 0.00524 -0.00009 0.14385 24 A8 -0.01444 0.01139 -0.00002 0.15005 25 A9 0.00075 -0.01462 0.00001 0.15039 26 A10 -0.04978 0.09293 0.00002 0.15789 27 A11 0.02542 -0.04045 -0.00001 0.19682 28 A12 0.03093 -0.03970 -0.00017 0.24976 29 A13 -0.03931 -0.00894 0.00000 0.36007 30 A14 -0.04633 0.09952 0.00000 0.36029 31 A15 0.01283 -0.01286 0.00001 0.36033 32 A16 0.00665 0.08520 0.00001 0.36039 33 A17 -0.06036 -0.03545 0.00000 0.36058 34 A18 0.04411 0.13084 0.00000 0.36061 35 A19 0.09900 -0.04040 -0.00002 0.36116 36 A20 0.07796 -0.04284 0.00001 0.36205 37 A21 -0.17958 -0.00722 0.00000 0.36369 38 A22 -0.02740 0.01344 0.00008 0.36935 39 A23 0.01584 -0.01989 0.00004 0.39590 40 A24 -0.02973 0.01351 -0.00002 0.41684 41 A25 0.16524 -0.12455 0.00016 0.44189 42 A26 -0.06300 -0.07448 0.00002 0.54034 43 A27 0.03206 -0.00054 0.000001000.00000 44 A28 -0.01162 0.03352 0.000001000.00000 45 A29 -0.04866 0.05622 0.000001000.00000 46 A30 -0.01215 0.01204 0.000001000.00000 47 D1 -0.05346 -0.04171 0.000001000.00000 48 D2 -0.00679 -0.04468 0.000001000.00000 49 D3 0.06093 -0.10112 0.000001000.00000 50 D4 0.10760 -0.10409 0.000001000.00000 51 D5 -0.08271 0.10430 0.000001000.00000 52 D6 -0.03603 0.10132 0.000001000.00000 53 D7 0.00348 -0.00253 0.000001000.00000 54 D8 0.00639 0.00475 0.000001000.00000 55 D9 0.02939 0.00946 0.000001000.00000 56 D10 -0.02301 -0.01083 0.000001000.00000 57 D11 -0.02010 -0.00355 0.000001000.00000 58 D12 0.00290 0.00116 0.000001000.00000 59 D13 -0.00246 -0.00721 0.000001000.00000 60 D14 0.00046 0.00007 0.000001000.00000 61 D15 0.02346 0.00478 0.000001000.00000 62 D16 0.13450 -0.04981 0.000001000.00000 63 D17 0.20637 -0.08476 0.000001000.00000 64 D18 0.05996 0.11077 0.000001000.00000 65 D19 0.08474 -0.04154 0.000001000.00000 66 D20 0.15661 -0.07649 0.000001000.00000 67 D21 0.01020 0.11904 0.000001000.00000 68 D22 0.01090 -0.00810 0.000001000.00000 69 D23 -0.07548 0.01735 0.000001000.00000 70 D24 0.10589 -0.00087 0.000001000.00000 71 D25 0.00246 -0.01936 0.000001000.00000 72 D26 -0.08392 0.00610 0.000001000.00000 73 D27 0.09745 -0.01213 0.000001000.00000 74 D28 0.00034 -0.01093 0.000001000.00000 75 D29 -0.08604 0.01452 0.000001000.00000 76 D30 0.09533 -0.00371 0.000001000.00000 77 D31 -0.20407 0.08655 0.000001000.00000 78 D32 -0.07375 0.06273 0.000001000.00000 79 D33 -0.22736 0.08303 0.000001000.00000 80 D34 -0.09704 0.05922 0.000001000.00000 81 D35 -0.28616 -0.10568 0.000001000.00000 82 D36 -0.15584 -0.12950 0.000001000.00000 83 D37 0.11247 0.02360 0.000001000.00000 84 D38 0.13242 -0.12826 0.000001000.00000 85 D39 -0.02036 0.08499 0.000001000.00000 86 D40 -0.00860 0.04063 0.000001000.00000 87 D41 0.01136 -0.11122 0.000001000.00000 88 D42 -0.14142 0.10202 0.000001000.00000 RFO step: Lambda0=4.801018569D-09 Lambda=-3.23051574D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031844 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 0.00006 0.00000 0.00004 0.00004 2.61042 R2 4.04502 -0.00005 0.00000 -0.00003 -0.00003 4.04499 R3 2.02946 -0.00002 0.00000 -0.00004 -0.00004 2.02942 R4 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R5 2.61052 -0.00002 0.00000 0.00002 0.00002 2.61054 R6 2.03395 0.00004 0.00000 0.00008 0.00008 2.03403 R7 4.04551 -0.00005 0.00000 -0.00025 -0.00025 4.04526 R8 2.02945 -0.00001 0.00000 -0.00003 -0.00003 2.02942 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R10 2.61061 -0.00008 0.00000 -0.00011 -0.00011 2.61050 R11 2.02948 -0.00002 0.00000 -0.00005 -0.00005 2.02943 R12 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R13 2.61032 0.00009 0.00000 0.00011 0.00011 2.61043 R14 2.03397 0.00005 0.00000 0.00009 0.00009 2.03406 R15 2.02998 0.00001 0.00000 0.00002 0.00002 2.03000 R16 2.02948 -0.00002 0.00000 -0.00004 -0.00004 2.02944 A1 1.80447 0.00000 0.00000 -0.00011 -0.00011 1.80436 A2 2.08841 0.00000 0.00000 0.00002 0.00002 2.08844 A3 2.07422 0.00000 0.00000 -0.00001 -0.00001 2.07420 A4 1.76415 -0.00002 0.00000 -0.00022 -0.00022 1.76393 A5 1.59452 0.00004 0.00000 0.00030 0.00030 1.59482 A6 2.00171 0.00000 0.00000 0.00002 0.00002 2.00173 A7 2.12393 -0.00008 0.00000 -0.00020 -0.00020 2.12374 A8 2.04989 0.00004 0.00000 0.00008 0.00008 2.04997 A9 2.04976 0.00005 0.00000 0.00016 0.00016 2.04992 A10 1.80432 0.00001 0.00000 0.00003 0.00003 1.80436 A11 2.08842 -0.00001 0.00000 -0.00013 -0.00013 2.08829 A12 2.07424 0.00000 0.00000 0.00011 0.00011 2.07435 A13 1.76375 -0.00001 0.00000 0.00007 0.00007 1.76382 A14 1.59491 0.00001 0.00000 0.00002 0.00002 1.59493 A15 2.00177 0.00000 0.00000 -0.00003 -0.00003 2.00174 A16 1.80441 0.00001 0.00000 -0.00004 -0.00004 1.80437 A17 1.76427 -0.00002 0.00000 -0.00022 -0.00022 1.76405 A18 1.59408 0.00005 0.00000 0.00042 0.00042 1.59450 A19 2.08797 -0.00001 0.00000 -0.00003 -0.00003 2.08793 A20 2.07475 0.00000 0.00000 -0.00007 -0.00007 2.07467 A21 2.00186 -0.00001 0.00000 0.00003 0.00003 2.00189 A22 2.12489 -0.00010 0.00000 -0.00042 -0.00042 2.12448 A23 2.04937 0.00005 0.00000 0.00023 0.00023 2.04961 A24 2.04944 0.00005 0.00000 0.00022 0.00022 2.04966 A25 1.80449 0.00000 0.00000 0.00000 0.00000 1.80448 A26 1.59456 0.00003 0.00000 0.00000 0.00000 1.59456 A27 1.76406 -0.00001 0.00000 0.00012 0.00012 1.76419 A28 2.07493 -0.00001 0.00000 -0.00005 -0.00005 2.07488 A29 2.08774 0.00000 0.00000 0.00001 0.00001 2.08776 A30 2.00172 0.00000 0.00000 -0.00002 -0.00002 2.00170 D1 1.13065 0.00003 0.00000 0.00027 0.00027 1.13091 D2 -1.63749 0.00000 0.00000 0.00011 0.00011 -1.63738 D3 3.07274 0.00000 0.00000 -0.00007 -0.00007 3.07267 D4 0.30460 -0.00002 0.00000 -0.00023 -0.00023 0.30437 D5 -0.59976 -0.00001 0.00000 -0.00002 -0.00002 -0.59977 D6 2.91529 -0.00004 0.00000 -0.00017 -0.00017 2.91512 D7 -0.00100 0.00000 0.00000 -0.00027 -0.00027 -0.00127 D8 -2.09811 0.00001 0.00000 -0.00021 -0.00021 -2.09832 D9 2.16933 0.00000 0.00000 -0.00021 -0.00021 2.16913 D10 -2.17211 0.00001 0.00000 -0.00016 -0.00016 -2.17227 D11 2.01397 0.00001 0.00000 -0.00010 -0.00010 2.01387 D12 -0.00177 0.00001 0.00000 -0.00009 -0.00009 -0.00186 D13 2.09534 0.00001 0.00000 -0.00022 -0.00022 2.09513 D14 -0.00176 0.00001 0.00000 -0.00016 -0.00016 -0.00192 D15 -2.01750 0.00001 0.00000 -0.00015 -0.00015 -2.01766 D16 -1.13030 -0.00003 0.00000 0.00008 0.00008 -1.13021 D17 -3.07179 -0.00003 0.00000 0.00003 0.00003 -3.07176 D18 0.60049 -0.00002 0.00000 0.00016 0.00016 0.60065 D19 1.63787 -0.00001 0.00000 0.00022 0.00022 1.63809 D20 -0.30362 -0.00001 0.00000 0.00017 0.00017 -0.30345 D21 -2.91453 0.00001 0.00000 0.00030 0.00030 -2.91423 D22 0.00047 -0.00002 0.00000 -0.00060 -0.00060 -0.00012 D23 -2.17016 0.00000 0.00000 -0.00045 -0.00045 -2.17062 D24 2.09723 0.00000 0.00000 -0.00056 -0.00056 2.09667 D25 2.17136 -0.00002 0.00000 -0.00070 -0.00070 2.17066 D26 0.00072 -0.00001 0.00000 -0.00056 -0.00056 0.00017 D27 -2.01507 -0.00001 0.00000 -0.00066 -0.00066 -2.01573 D28 -2.09599 -0.00002 0.00000 -0.00072 -0.00072 -2.09671 D29 2.01656 -0.00001 0.00000 -0.00058 -0.00058 2.01598 D30 0.00077 -0.00001 0.00000 -0.00068 -0.00068 0.00009 D31 1.12923 0.00005 0.00000 0.00057 0.00057 1.12980 D32 -1.63920 0.00003 0.00000 0.00042 0.00042 -1.63878 D33 3.07121 0.00003 0.00000 0.00026 0.00026 3.07147 D34 0.30278 0.00001 0.00000 0.00011 0.00011 0.30289 D35 -0.60078 -0.00001 0.00000 0.00012 0.00012 -0.60066 D36 2.91398 -0.00003 0.00000 -0.00003 -0.00003 2.91394 D37 -1.12900 -0.00005 0.00000 -0.00017 -0.00017 -1.12917 D38 0.60170 -0.00002 0.00000 -0.00019 -0.00019 0.60151 D39 -3.07068 -0.00004 0.00000 -0.00033 -0.00033 -3.07100 D40 1.63942 -0.00003 0.00000 -0.00001 -0.00001 1.63940 D41 -2.91307 0.00000 0.00000 -0.00003 -0.00003 -2.91310 D42 -0.30226 -0.00002 0.00000 -0.00017 -0.00017 -0.30243 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-1.591173D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5089 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1405 3.2261 1.5528 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0763 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1408 1.5528 3.2261 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.074 1.0856 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0742 1.0848 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3161 1.5089 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0763 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3885 64.1121 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6573 121.8675 112.7375 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8439 121.8227 112.8417 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0782 98.0785 111.1992 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3593 108.8385 112.3225 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6898 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6924 124.8058 124.8058 -DE/DX = -0.0001 ! ! A8 A(1,2,8) 117.4502 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4424 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3801 100.0 64.1121 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6578 112.7375 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8454 112.8417 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0552 111.1992 98.0785 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3817 112.3225 108.8385 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6931 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3848 100.0 64.1121 -DE/DX = 0.0 ! ! A17 A(3,4,15) 101.085 111.1992 108.8385 -DE/DX = 0.0 ! ! A18 A(3,4,16) 91.3339 112.3225 98.0785 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.6316 112.7375 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.8741 112.8417 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6979 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.7474 124.8058 124.8058 -DE/DX = -0.0001 ! ! A23 A(4,5,9) 117.4205 115.5065 119.6797 -DE/DX = 0.0001 ! ! A24 A(6,5,9) 117.4241 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3895 64.1121 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3618 108.8385 112.3225 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0734 98.0785 111.1992 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8848 121.8227 112.8417 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6189 121.8675 112.7375 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6902 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7812 95.8716 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8215 -83.0466 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0548 179.1081 -127.1653 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4521 0.1899 53.876 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3635 -1.0921 -4.854 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.0337 179.9897 176.1874 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0574 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.2128 -116.9816 -119.9012 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.2937 121.5904 119.2978 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4525 -121.5904 -119.2978 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.3921 121.4279 120.801 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.1014 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0544 116.9816 119.9012 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.101 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5945 -121.4279 -120.801 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7613 -114.6688 -95.8716 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0006 127.1653 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4056 4.854 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.843 64.2899 83.0466 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3962 -53.876 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9901 -176.1874 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.027 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -124.3411 -119.2978 116.9816 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 120.1624 119.9012 -121.5904 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4097 119.2978 121.5904 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 0.0415 0.0 -121.4279 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -115.4549 -120.801 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0915 -119.9012 -116.9816 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 115.5403 120.801 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 0.0439 0.0 121.4279 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7001 114.6688 95.8716 -DE/DX = 0.0001 ! ! D32 D(3,4,5,9) -93.9191 -64.2899 -83.0466 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 175.9673 -127.1653 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 17.3481 53.876 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -34.4222 -4.854 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 166.9586 176.1874 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.6868 -95.8716 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4751 1.0921 4.854 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9368 -179.1081 127.1653 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9316 83.0466 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9065 -179.9897 -176.1874 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3184 -0.1899 -53.876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779169 -0.080442 -1.772535 2 6 0 -1.616535 0.615801 -2.622359 3 6 0 -1.188257 1.063893 -3.856915 4 6 0 0.323451 2.498114 -3.366264 5 6 0 0.347169 2.477976 -1.985141 6 6 0 0.732118 1.353586 -1.281143 7 1 0 -1.125815 -0.358193 -0.794760 8 1 0 -2.471433 1.103592 -2.186843 9 1 0 -0.256702 3.203785 -1.468393 10 1 0 1.499631 0.722915 -1.689953 11 1 0 0.675523 1.353628 -0.208681 12 1 0 -0.047891 -0.744476 -2.194751 13 1 0 -1.845775 1.657321 -4.464249 14 1 0 -0.482664 0.469919 -4.407640 15 1 0 -0.043191 3.367977 -3.878404 16 1 0 1.064830 1.938657 -3.906015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381354 0.000000 3 C 2.412778 1.381426 0.000000 4 C 3.225631 2.803577 2.140792 0.000000 5 C 2.803452 2.780265 2.803694 1.381473 0.000000 6 C 2.140535 2.803455 3.225890 2.413438 1.381323 7 H 1.073942 2.128283 3.376836 4.107492 3.410358 8 H 2.106500 1.076319 2.106480 3.338728 3.142313 9 H 3.339404 3.142998 3.339456 2.106291 1.076330 10 H 2.417671 3.254435 3.469399 2.710120 2.120270 11 H 2.572611 3.409364 4.106974 3.377001 2.127859 12 H 1.074233 2.119870 2.708029 3.467669 3.253338 13 H 3.376802 2.128350 1.073937 2.572556 3.410052 14 H 2.708246 2.119948 1.074228 2.418235 3.254139 15 H 4.107061 3.409917 2.573022 1.073954 2.128128 16 H 3.468261 3.253835 2.417441 1.074228 2.120298 6 7 8 9 10 6 C 0.000000 7 H 2.572677 0.000000 8 H 3.338492 2.425984 0.000000 9 H 2.106197 3.727844 3.135603 0.000000 10 H 1.074219 2.977101 4.020095 3.047705 0.000000 11 H 1.073954 2.553162 3.725449 2.424664 1.808624 12 H 2.417635 1.808621 3.047782 4.019945 2.191548 13 H 4.107304 4.248033 2.425828 3.727177 4.445399 14 H 3.468652 3.761957 3.047735 4.020479 3.373326 15 H 3.377077 4.956337 3.726282 2.425015 3.763771 16 H 2.709790 4.444587 4.019707 3.047786 2.564764 11 12 13 14 15 11 H 0.000000 12 H 2.978229 0.000000 13 H 4.955707 3.761865 0.000000 14 H 4.444502 2.561379 1.808646 0.000000 15 H 4.247473 4.443758 2.553207 2.978585 0.000000 16 H 3.763522 3.371317 2.976978 2.191701 1.808710 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 1.069733 1.206814 -0.178393 2 6 0 1.389998 0.000712 0.413963 3 6 0 1.071077 -1.205963 -0.178120 4 6 0 -1.069714 -1.207199 -0.178329 5 6 0 -1.390267 -0.000597 0.413131 6 6 0 -1.070802 1.206238 -0.178091 7 1 0 1.275915 2.124638 0.339719 8 1 0 1.566964 0.000872 1.475634 9 1 0 -1.568639 -0.000786 1.474578 10 1 0 -1.096504 1.282182 -1.249314 11 1 0 -1.277246 2.123058 0.341717 12 1 0 1.095044 1.280885 -1.249770 13 1 0 1.277488 -2.123394 0.340584 14 1 0 1.097128 -1.280493 -1.249443 15 1 0 -1.275718 -2.124414 0.340956 16 1 0 -1.094573 -1.282581 -1.249621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344034 3.7573109 2.3791949 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16865 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09233 -1.03912 -0.94466 -0.87860 Alpha occ. eigenvalues -- -0.77582 -0.72507 -0.66470 -0.62742 -0.61208 Alpha occ. eigenvalues -- -0.56353 -0.54069 -0.52280 -0.50453 -0.48514 Alpha occ. eigenvalues -- -0.47658 -0.31335 -0.29225 Alpha virt. eigenvalues -- 0.14576 0.17046 0.26437 0.28745 0.30573 Alpha virt. eigenvalues -- 0.31830 0.34070 0.35697 0.37647 0.38689 Alpha virt. eigenvalues -- 0.38921 0.42533 0.43030 0.48112 0.53560 Alpha virt. eigenvalues -- 0.59314 0.63315 0.84095 0.87182 0.96808 Alpha virt. eigenvalues -- 0.96896 0.98637 1.00477 1.01017 1.07042 Alpha virt. eigenvalues -- 1.08298 1.09473 1.12978 1.16173 1.18649 Alpha virt. eigenvalues -- 1.25686 1.25790 1.31749 1.32587 1.32654 Alpha virt. eigenvalues -- 1.36842 1.37303 1.37371 1.40824 1.41333 Alpha virt. eigenvalues -- 1.43867 1.46705 1.47395 1.61221 1.78555 Alpha virt. eigenvalues -- 1.84875 1.86612 1.97388 2.11017 2.63463 Alpha virt. eigenvalues -- 2.69486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341864 0.439209 -0.105764 -0.019991 -0.032935 0.081229 2 C 0.439209 5.281715 0.439253 -0.032907 -0.085836 -0.032921 3 C -0.105764 0.439253 5.341792 0.081221 -0.032903 -0.019990 4 C -0.019991 -0.032907 0.081221 5.341681 0.439258 -0.105553 5 C -0.032935 -0.085836 -0.032903 0.439258 5.281676 0.439189 6 C 0.081229 -0.032921 -0.019990 -0.105553 0.439189 5.341816 7 H 0.392471 -0.044210 0.003244 0.000120 0.000415 -0.009474 8 H -0.043469 0.407732 -0.043470 0.000476 -0.000291 0.000471 9 H 0.000475 -0.000292 0.000471 -0.043520 0.407780 -0.043529 10 H -0.016278 -0.000076 0.000330 0.000915 -0.054262 0.395177 11 H -0.009466 0.000418 0.000120 0.003243 -0.044281 0.392472 12 H 0.395195 -0.054346 0.000910 0.000334 -0.000075 -0.016284 13 H 0.003243 -0.044208 0.392463 -0.009467 0.000415 0.000120 14 H 0.000907 -0.054339 0.395191 -0.016252 -0.000074 0.000331 15 H 0.000120 0.000418 -0.009458 0.392464 -0.044250 0.003240 16 H 0.000332 -0.000077 -0.016282 0.395164 -0.054278 0.000924 7 8 9 10 11 12 1 C 0.392471 -0.043469 0.000475 -0.016278 -0.009466 0.395195 2 C -0.044210 0.407732 -0.000292 -0.000076 0.000418 -0.054346 3 C 0.003244 -0.043470 0.000471 0.000330 0.000120 0.000910 4 C 0.000120 0.000476 -0.043520 0.000915 0.003243 0.000334 5 C 0.000415 -0.000291 0.407780 -0.054262 -0.044281 -0.000075 6 C -0.009474 0.000471 -0.043529 0.395177 0.392472 -0.016284 7 H 0.468277 -0.002368 -0.000007 0.000224 -0.000080 -0.023481 8 H -0.002368 0.469746 0.000041 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000041 0.469853 0.002375 -0.002379 -0.000006 10 H 0.000224 -0.000006 0.002375 0.477384 -0.023484 -0.001575 11 H -0.000080 -0.000007 -0.002379 -0.023484 0.468374 0.000228 12 H -0.023481 0.002376 -0.000006 -0.001575 0.000228 0.477489 13 H -0.000058 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000001 -0.000007 -0.002373 -0.000029 -0.000059 -0.000004 16 H -0.000004 -0.000006 0.002375 0.001737 -0.000029 -0.000069 13 14 15 16 1 C 0.003243 0.000907 0.000120 0.000332 2 C -0.044208 -0.054339 0.000418 -0.000077 3 C 0.392463 0.395191 -0.009458 -0.016282 4 C -0.009467 -0.016252 0.392464 0.395164 5 C 0.000415 -0.000074 -0.044250 -0.054278 6 C 0.000120 0.000331 0.003240 0.000924 7 H -0.000058 -0.000029 -0.000001 -0.000004 8 H -0.002368 0.002375 -0.000007 -0.000006 9 H -0.000007 -0.000006 -0.002373 0.002375 10 H -0.000004 -0.000069 -0.000029 0.001737 11 H -0.000001 -0.000004 -0.000059 -0.000029 12 H -0.000029 0.001748 -0.000004 -0.000069 13 H 0.468276 -0.023484 -0.000079 0.000225 14 H -0.023484 0.477466 0.000226 -0.001573 15 H -0.000079 0.000226 0.468339 -0.023477 16 H 0.000225 -0.001573 -0.023477 0.477419 Mulliken charges: 1 1 C -0.427143 2 C -0.219534 3 C -0.427124 4 C -0.427186 5 C -0.219548 6 C -0.427219 7 H 0.214960 8 H 0.208776 9 H 0.208749 10 H 0.217641 11 H 0.214934 12 H 0.217590 13 H 0.214965 14 H 0.217587 15 H 0.214930 16 H 0.217621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005408 2 C -0.010758 3 C 0.005427 4 C 0.005365 5 C -0.010799 6 C 0.005357 Electronic spatial extent (au): = 587.9456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0000 Z= -0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8212 YY= -35.7118 ZZ= -36.1449 XY= -0.0039 XZ= -0.0035 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1809 ZZ= 2.7477 XY= -0.0039 XZ= -0.0035 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0015 ZZZ= -1.4153 XYY= 0.0045 XXY= 0.0007 XXZ= 2.2600 XZZ= -0.0001 YZZ= 0.0002 YYZ= 1.4223 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3651 YYYY= -307.8397 ZZZZ= -89.1144 XXXY= -0.0257 XXXZ= -0.0246 YYYX= -0.0010 YYYZ= -0.0026 ZZZX= -0.0023 ZZZY= -0.0006 XXYY= -116.5094 XXZZ= -76.0247 YYZZ= -68.2291 XXYZ= -0.0003 YYXZ= -0.0020 ZZXY= -0.0071 N-N= 2.288115062538D+02 E-N=-9.959681946420D+02 KE= 2.312133437257D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RHF|3-21G|C6H10|YHL211|13-Mar-2014| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-0.7791693385,-0.0804418761,-1.7725345591|C,-1.6165354846,0.615801 4027,-2.6223585744|C,-1.1882567164,1.0638930651,-3.8569149327|C,0.3234 513346,2.4981140828,-3.3662636665|C,0.347168933,2.4779760059,-1.985140 7831|C,0.7321179858,1.3535855068,-1.2811427055|H,-1.1258149175,-0.3581 926452,-0.7947596597|H,-2.4714326758,1.1035921276,-2.1868425901|H,-0.2 567022505,3.2037845079,-1.468393155|H,1.4996309678,0.7229151644,-1.689 9526677|H,0.6755231806,1.3536283219,-0.2086806576|H,-0.0478912384,-0.7 444762097,-2.1947512883|H,-1.8457746887,1.6573206268,-4.4642485966|H,- 0.4826635821,0.4699191829,-4.4076404856|H,-0.0431913161,3.3679773575,- 3.8784042839|H,1.0648301567,1.9386567886,-3.9060152743||Version=EM64W- G09RevD.01|State=1-A|HF=-231.602802|RMSD=3.607e-009|RMSF=5.154e-005|Di pole=0.0425235,-0.0357754,-0.0279937|Quadrupole=-1.1665437,-0.777714,1 .9442577,-3.0775313,-0.9970467,-1.122057|PG=C01 [X(C6H10)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 13:05:43 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7791693385,-0.0804418761,-1.7725345591 C,0,-1.6165354846,0.6158014027,-2.6223585744 C,0,-1.1882567164,1.0638930651,-3.8569149327 C,0,0.3234513346,2.4981140828,-3.3662636665 C,0,0.347168933,2.4779760059,-1.9851407831 C,0,0.7321179858,1.3535855068,-1.2811427055 H,0,-1.1258149175,-0.3581926452,-0.7947596597 H,0,-2.4714326758,1.1035921276,-2.1868425901 H,0,-0.2567022505,3.2037845079,-1.468393155 H,0,1.4996309678,0.7229151644,-1.6899526677 H,0,0.6755231806,1.3536283219,-0.2086806576 H,0,-0.0478912384,-0.7444762097,-2.1947512883 H,0,-1.8457746887,1.6573206268,-4.4642485966 H,0,-0.4826635821,0.4699191829,-4.4076404856 H,0,-0.0431913161,3.3679773575,-3.8784042839 H,0,1.0648301567,1.9386567886,-3.9060152743 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) 2.1405 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) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1408 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.074 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3885 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6573 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8439 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0782 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3593 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6898 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6924 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4502 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4424 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3801 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6578 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8454 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0552 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3817 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6931 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3848 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 101.085 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 91.3339 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 119.6316 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 118.8741 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6979 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.7474 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4205 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4241 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3895 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3618 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0734 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8848 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6189 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6902 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7812 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8215 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0548 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4521 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3635 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0337 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0574 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.2128 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.2937 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4525 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.3921 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.1014 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0544 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.101 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5945 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7613 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0006 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4056 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.843 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3962 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9901 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.027 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -124.3411 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 120.1624 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4097 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 0.0415 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -115.4549 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.0915 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 115.5403 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 0.0439 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7001 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9191 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 175.9673 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 17.3481 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -34.4222 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 166.9586 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.6868 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4751 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9368 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9316 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9065 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3184 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 -0.779169 -0.080442 -1.772535 2 6 0 -1.616535 0.615801 -2.622359 3 6 0 -1.188257 1.063893 -3.856915 4 6 0 0.323451 2.498114 -3.366264 5 6 0 0.347169 2.477976 -1.985141 6 6 0 0.732118 1.353586 -1.281143 7 1 0 -1.125815 -0.358193 -0.794760 8 1 0 -2.471433 1.103592 -2.186843 9 1 0 -0.256702 3.203785 -1.468393 10 1 0 1.499631 0.722915 -1.689953 11 1 0 0.675523 1.353628 -0.208681 12 1 0 -0.047891 -0.744476 -2.194751 13 1 0 -1.845775 1.657321 -4.464249 14 1 0 -0.482664 0.469919 -4.407640 15 1 0 -0.043191 3.367977 -3.878404 16 1 0 1.064830 1.938657 -3.906015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381354 0.000000 3 C 2.412778 1.381426 0.000000 4 C 3.225631 2.803577 2.140792 0.000000 5 C 2.803452 2.780265 2.803694 1.381473 0.000000 6 C 2.140535 2.803455 3.225890 2.413438 1.381323 7 H 1.073942 2.128283 3.376836 4.107492 3.410358 8 H 2.106500 1.076319 2.106480 3.338728 3.142313 9 H 3.339404 3.142998 3.339456 2.106291 1.076330 10 H 2.417671 3.254435 3.469399 2.710120 2.120270 11 H 2.572611 3.409364 4.106974 3.377001 2.127859 12 H 1.074233 2.119870 2.708029 3.467669 3.253338 13 H 3.376802 2.128350 1.073937 2.572556 3.410052 14 H 2.708246 2.119948 1.074228 2.418235 3.254139 15 H 4.107061 3.409917 2.573022 1.073954 2.128128 16 H 3.468261 3.253835 2.417441 1.074228 2.120298 6 7 8 9 10 6 C 0.000000 7 H 2.572677 0.000000 8 H 3.338492 2.425984 0.000000 9 H 2.106197 3.727844 3.135603 0.000000 10 H 1.074219 2.977101 4.020095 3.047705 0.000000 11 H 1.073954 2.553162 3.725449 2.424664 1.808624 12 H 2.417635 1.808621 3.047782 4.019945 2.191548 13 H 4.107304 4.248033 2.425828 3.727177 4.445399 14 H 3.468652 3.761957 3.047735 4.020479 3.373326 15 H 3.377077 4.956337 3.726282 2.425015 3.763771 16 H 2.709790 4.444587 4.019707 3.047786 2.564764 11 12 13 14 15 11 H 0.000000 12 H 2.978229 0.000000 13 H 4.955707 3.761865 0.000000 14 H 4.444502 2.561379 1.808646 0.000000 15 H 4.247473 4.443758 2.553207 2.978585 0.000000 16 H 3.763522 3.371317 2.976978 2.191701 1.808710 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 1.069733 1.206814 -0.178393 2 6 0 1.389998 0.000712 0.413963 3 6 0 1.071077 -1.205963 -0.178120 4 6 0 -1.069714 -1.207199 -0.178329 5 6 0 -1.390267 -0.000597 0.413131 6 6 0 -1.070802 1.206238 -0.178091 7 1 0 1.275915 2.124638 0.339719 8 1 0 1.566964 0.000872 1.475634 9 1 0 -1.568639 -0.000786 1.474578 10 1 0 -1.096504 1.282182 -1.249314 11 1 0 -1.277246 2.123058 0.341717 12 1 0 1.095044 1.280885 -1.249770 13 1 0 1.277488 -2.123394 0.340584 14 1 0 1.097128 -1.280493 -1.249443 15 1 0 -1.275718 -2.124414 0.340956 16 1 0 -1.094573 -1.282581 -1.249621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344034 3.7573109 2.3791949 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 228.8115062538 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq real.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) = -231.602801999 A.U. after 1 cycles NFock= 1 Conv=0.74D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+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= 3.22D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.29D-03 6.15D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.95D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.61D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.92D-12 4.02D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-14 4.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.64D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in 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 9.31D-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= 3.30D-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= 2.50D-07 9.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-12 4.60D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.79 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 -- -11.16954 -11.16898 -11.16865 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09233 -1.03912 -0.94466 -0.87860 Alpha occ. eigenvalues -- -0.77582 -0.72507 -0.66470 -0.62742 -0.61208 Alpha occ. eigenvalues -- -0.56353 -0.54069 -0.52280 -0.50453 -0.48514 Alpha occ. eigenvalues -- -0.47658 -0.31335 -0.29225 Alpha virt. eigenvalues -- 0.14576 0.17046 0.26437 0.28745 0.30573 Alpha virt. eigenvalues -- 0.31830 0.34070 0.35697 0.37647 0.38689 Alpha virt. eigenvalues -- 0.38921 0.42533 0.43030 0.48112 0.53560 Alpha virt. eigenvalues -- 0.59314 0.63315 0.84095 0.87182 0.96808 Alpha virt. eigenvalues -- 0.96896 0.98637 1.00477 1.01017 1.07042 Alpha virt. eigenvalues -- 1.08298 1.09473 1.12978 1.16173 1.18649 Alpha virt. eigenvalues -- 1.25686 1.25790 1.31749 1.32587 1.32654 Alpha virt. eigenvalues -- 1.36842 1.37303 1.37371 1.40824 1.41333 Alpha virt. eigenvalues -- 1.43867 1.46705 1.47395 1.61221 1.78555 Alpha virt. eigenvalues -- 1.84875 1.86612 1.97388 2.11017 2.63463 Alpha virt. eigenvalues -- 2.69486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341864 0.439209 -0.105764 -0.019991 -0.032935 0.081229 2 C 0.439209 5.281715 0.439253 -0.032907 -0.085836 -0.032921 3 C -0.105764 0.439253 5.341792 0.081221 -0.032903 -0.019990 4 C -0.019991 -0.032907 0.081221 5.341681 0.439258 -0.105553 5 C -0.032935 -0.085836 -0.032903 0.439258 5.281676 0.439189 6 C 0.081229 -0.032921 -0.019990 -0.105553 0.439189 5.341816 7 H 0.392471 -0.044210 0.003244 0.000120 0.000415 -0.009474 8 H -0.043469 0.407732 -0.043470 0.000476 -0.000291 0.000471 9 H 0.000475 -0.000292 0.000471 -0.043520 0.407780 -0.043529 10 H -0.016278 -0.000076 0.000330 0.000915 -0.054262 0.395177 11 H -0.009466 0.000418 0.000120 0.003243 -0.044281 0.392472 12 H 0.395195 -0.054346 0.000910 0.000334 -0.000075 -0.016284 13 H 0.003243 -0.044208 0.392463 -0.009467 0.000415 0.000120 14 H 0.000907 -0.054339 0.395191 -0.016252 -0.000074 0.000331 15 H 0.000120 0.000418 -0.009458 0.392464 -0.044250 0.003240 16 H 0.000332 -0.000077 -0.016282 0.395164 -0.054278 0.000924 7 8 9 10 11 12 1 C 0.392471 -0.043469 0.000475 -0.016278 -0.009466 0.395195 2 C -0.044210 0.407732 -0.000292 -0.000076 0.000418 -0.054346 3 C 0.003244 -0.043470 0.000471 0.000330 0.000120 0.000910 4 C 0.000120 0.000476 -0.043520 0.000915 0.003243 0.000334 5 C 0.000415 -0.000291 0.407780 -0.054262 -0.044281 -0.000075 6 C -0.009474 0.000471 -0.043529 0.395177 0.392472 -0.016284 7 H 0.468277 -0.002368 -0.000007 0.000224 -0.000080 -0.023481 8 H -0.002368 0.469746 0.000041 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000041 0.469853 0.002375 -0.002379 -0.000006 10 H 0.000224 -0.000006 0.002375 0.477384 -0.023484 -0.001575 11 H -0.000080 -0.000007 -0.002379 -0.023484 0.468374 0.000228 12 H -0.023481 0.002376 -0.000006 -0.001575 0.000228 0.477489 13 H -0.000058 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000001 -0.000007 -0.002373 -0.000029 -0.000059 -0.000004 16 H -0.000004 -0.000006 0.002375 0.001737 -0.000029 -0.000069 13 14 15 16 1 C 0.003243 0.000907 0.000120 0.000332 2 C -0.044208 -0.054339 0.000418 -0.000077 3 C 0.392463 0.395191 -0.009458 -0.016282 4 C -0.009467 -0.016252 0.392464 0.395164 5 C 0.000415 -0.000074 -0.044250 -0.054278 6 C 0.000120 0.000331 0.003240 0.000924 7 H -0.000058 -0.000029 -0.000001 -0.000004 8 H -0.002368 0.002375 -0.000007 -0.000006 9 H -0.000007 -0.000006 -0.002373 0.002375 10 H -0.000004 -0.000069 -0.000029 0.001737 11 H -0.000001 -0.000004 -0.000059 -0.000029 12 H -0.000029 0.001748 -0.000004 -0.000069 13 H 0.468276 -0.023484 -0.000079 0.000225 14 H -0.023484 0.477466 0.000226 -0.001573 15 H -0.000079 0.000226 0.468339 -0.023477 16 H 0.000225 -0.001573 -0.023477 0.477419 Mulliken charges: 1 1 C -0.427143 2 C -0.219534 3 C -0.427124 4 C -0.427186 5 C -0.219548 6 C -0.427219 7 H 0.214960 8 H 0.208776 9 H 0.208749 10 H 0.217641 11 H 0.214934 12 H 0.217590 13 H 0.214965 14 H 0.217587 15 H 0.214930 16 H 0.217621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005408 2 C -0.010758 3 C 0.005427 4 C 0.005365 5 C -0.010799 6 C 0.005357 APT charges: 1 1 C 0.064419 2 C -0.168773 3 C 0.064363 4 C 0.064334 5 C -0.168605 6 C 0.064320 7 H 0.004952 8 H 0.022872 9 H 0.022749 10 H 0.003691 11 H 0.004859 12 H 0.003632 13 H 0.004970 14 H 0.003628 15 H 0.004889 16 H 0.003699 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073003 2 C -0.145901 3 C 0.072961 4 C 0.072922 5 C -0.145856 6 C 0.072871 Electronic spatial extent (au): = 587.9456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0000 Z= -0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8212 YY= -35.7118 ZZ= -36.1449 XY= -0.0039 XZ= -0.0035 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1809 ZZ= 2.7477 XY= -0.0039 XZ= -0.0035 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0015 ZZZ= -1.4153 XYY= 0.0045 XXY= 0.0007 XXZ= 2.2600 XZZ= -0.0001 YZZ= 0.0002 YYZ= 1.4223 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3651 YYYY= -307.8397 ZZZZ= -89.1144 XXXY= -0.0257 XXXZ= -0.0246 YYYX= -0.0010 YYYZ= -0.0026 ZZZX= -0.0023 ZZZY= -0.0006 XXYY= -116.5094 XXZZ= -76.0247 YYZZ= -68.2291 XXYZ= -0.0003 YYXZ= -0.0020 ZZXY= -0.0071 N-N= 2.288115062538D+02 E-N=-9.959681944905D+02 KE= 2.312133436764D+02 Exact polarizability: 63.781 -0.006 74.256 -0.007 0.001 50.326 Approx polarizability: 59.579 -0.007 74.182 -0.004 0.002 47.583 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 --- -839.5561 -4.3080 -2.8003 -0.0008 0.0003 0.0005 Low frequencies --- 5.1928 155.1600 381.5545 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2337855 1.1544497 0.3272163 Diagonal vibrational hyperpolarizability: 0.0804694 -0.0003633 0.5298988 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.5561 155.1600 381.5545 Red. masses -- 8.4517 2.2254 5.3823 Frc consts -- 3.5099 0.0316 0.4617 IR Inten -- 1.5926 0.0000 0.0601 Raman Activ -- 26.9620 0.1963 42.3682 Depolar (P) -- 0.7500 0.7500 0.1876 Depolar (U) -- 0.8571 0.8571 0.3159 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 0.28 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.28 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.28 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.28 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 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 0.07 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 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 16 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.07 0.00 0.00 4 5 6 A A A Frequencies -- 395.0335 441.5834 458.9144 Red. masses -- 4.5460 2.1403 2.0903 Frc consts -- 0.4180 0.2459 0.2594 IR Inten -- 0.0000 12.1507 0.3286 Raman Activ -- 21.1100 18.2104 1.6673 Depolar (P) -- 0.7500 0.7500 0.1332 Depolar (U) -- 0.8571 0.8571 0.2350 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.01 -0.04 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.06 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.07 0.01 -0.04 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.06 0.08 -0.06 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.11 0.00 0.16 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.06 -0.08 -0.06 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.04 0.01 -0.02 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.49 0.00 0.12 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.38 0.00 0.20 10 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 -0.13 -0.33 -0.07 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.02 0.04 -0.23 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 0.20 -0.05 -0.04 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.04 -0.01 -0.02 14 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 0.20 0.05 -0.04 15 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.02 -0.04 -0.23 16 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 -0.13 0.33 -0.07 7 8 9 A A A Frequencies -- 459.6640 494.0397 858.2410 Red. masses -- 1.7619 1.8147 1.4368 Frc consts -- 0.2193 0.2610 0.6236 IR Inten -- 2.4617 0.0424 0.1312 Raman Activ -- 0.7838 8.2321 5.1426 Depolar (P) -- 0.4933 0.1966 0.7307 Depolar (U) -- 0.6607 0.3286 0.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.04 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 -0.02 0.00 0.15 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.01 0.10 -0.04 0.05 -0.09 0.02 0.00 0.03 -0.01 4 6 -0.04 -0.07 0.01 -0.05 -0.08 0.02 0.00 0.03 -0.01 5 6 0.07 0.00 -0.08 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.04 0.07 0.01 -0.05 0.08 0.02 0.00 -0.04 -0.01 7 1 0.02 0.05 -0.30 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 -0.03 0.00 0.15 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.27 0.00 -0.04 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.14 0.28 0.03 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.04 -0.03 0.22 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.03 -0.41 -0.07 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.02 -0.05 -0.30 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.03 0.41 -0.07 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 0.04 0.03 0.22 0.01 0.03 0.25 0.38 0.03 0.13 16 1 -0.14 -0.28 0.03 -0.12 -0.32 0.04 -0.21 -0.08 -0.01 10 11 12 A A A Frequencies -- 865.4004 871.8448 886.0495 Red. masses -- 1.2597 1.4578 1.0883 Frc consts -- 0.5558 0.6529 0.5034 IR Inten -- 15.9180 71.5232 7.3283 Raman Activ -- 1.1386 6.2583 0.6225 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 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.04 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.19 0.18 -0.02 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.19 0.18 0.02 15 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 16 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.02 13 14 15 A A A Frequencies -- 981.1595 1085.1457 1105.8380 Red. masses -- 1.2291 1.0425 1.8270 Frc consts -- 0.6971 0.7233 1.3164 IR Inten -- 0.0000 0.0000 2.6497 Raman Activ -- 0.7781 3.8197 7.0882 Depolar (P) -- 0.7500 0.7500 0.0507 Depolar (U) -- 0.8571 0.8571 0.0965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.15 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 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 0.16 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 0.27 0.11 0.19 -0.25 0.16 0.14 0.18 0.20 0.23 16 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 17 18 A A A Frequencies -- 1119.2708 1131.1317 1160.5772 Red. masses -- 1.0768 1.9125 1.2601 Frc consts -- 0.7948 1.4417 1.0000 IR Inten -- 0.2032 26.5467 0.1609 Raman Activ -- 0.0001 0.1124 19.4171 Depolar (P) -- 0.7492 0.7498 0.3179 Depolar (U) -- 0.8566 0.8570 0.4824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -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 -0.08 0.12 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.35 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.35 0.20 0.10 16 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 19 20 21 A A A Frequencies -- 1162.4903 1188.1947 1197.9532 Red. masses -- 1.2215 1.2186 1.2364 Frc consts -- 0.9726 1.0136 1.0454 IR Inten -- 31.4144 0.0000 0.0003 Raman Activ -- 2.9755 5.4127 6.9384 Depolar (P) -- 0.7494 0.1529 0.7500 Depolar (U) -- 0.8568 0.2653 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 0.06 -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 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 16 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.37 0.02 0.00 22 23 24 A A A Frequencies -- 1218.2950 1396.7647 1403.0947 Red. masses -- 1.2704 1.4489 2.0927 Frc consts -- 1.1110 1.6655 2.4274 IR Inten -- 20.3915 3.5387 2.1141 Raman Activ -- 3.2452 7.0245 2.6035 Depolar (P) -- 0.7500 0.7500 0.7496 Depolar (U) -- 0.8571 0.8571 0.8569 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 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 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 0.02 -0.09 7 1 -0.13 -0.05 0.10 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 -0.01 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.49 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.42 -0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.09 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.06 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 15 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 16 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.42 -0.07 25 26 27 A A A Frequencies -- 1417.6630 1423.8840 1583.1264 Red. masses -- 1.8759 1.3463 1.3348 Frc consts -- 2.2213 1.6082 1.9711 IR Inten -- 0.1063 0.0002 10.4249 Raman Activ -- 9.9227 8.9251 0.0180 Depolar (P) -- 0.0506 0.7500 0.7500 Depolar (U) -- 0.0963 0.8571 0.8571 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 0.16 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.11 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.01 0.00 0.16 0.00 -0.63 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.40 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.11 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 16 1 0.20 -0.39 -0.06 -0.03 0.19 0.05 -0.01 -0.15 0.03 28 29 30 A A A Frequencies -- 1599.8075 1671.4564 1687.0921 Red. masses -- 1.1980 1.2692 1.3871 Frc consts -- 1.8066 2.0891 2.3262 IR Inten -- 0.0004 0.5766 3.4290 Raman Activ -- 9.3524 3.5324 18.2528 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 0.02 0.01 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 -0.01 -0.07 -0.02 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.01 0.09 0.04 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.01 0.09 0.04 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.01 -0.07 -0.02 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.02 0.01 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.05 0.05 -0.02 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.18 -0.02 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.18 -0.02 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.03 -0.04 0.00 11 1 0.03 0.20 -0.31 -0.03 -0.16 0.33 0.05 0.05 -0.02 12 1 -0.05 -0.26 -0.03 0.04 0.32 0.06 -0.03 -0.04 0.00 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.04 -0.16 -0.42 14 1 0.05 -0.26 0.03 0.04 -0.32 0.06 0.11 -0.47 0.08 15 1 -0.03 0.20 0.31 -0.03 0.16 0.33 -0.04 -0.16 -0.42 16 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.11 -0.46 0.08 31 32 33 A A A Frequencies -- 1687.2164 1747.7772 3302.2485 Red. masses -- 1.3355 2.8578 1.0701 Frc consts -- 2.2399 5.1435 6.8755 IR Inten -- 5.0837 0.0000 0.2388 Raman Activ -- 15.7090 22.4638 20.1615 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 0.01 0.09 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.01 -0.06 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.00 -0.02 0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.01 0.00 -0.02 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.01 -0.06 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 -0.01 0.09 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 -0.03 -0.17 0.43 -0.01 0.00 0.20 0.05 0.22 0.13 8 1 0.00 0.15 0.03 0.00 0.38 0.00 -0.09 0.00 -0.51 9 1 0.00 0.15 0.03 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.11 -0.46 -0.08 -0.02 0.30 0.08 0.00 -0.01 0.20 11 1 0.03 -0.17 0.43 -0.01 0.00 -0.20 0.05 -0.22 -0.13 12 1 -0.11 -0.46 -0.08 -0.01 -0.30 -0.08 0.00 0.01 -0.20 13 1 0.05 0.08 0.10 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.00 0.06 -0.02 0.01 -0.30 0.08 0.00 -0.01 -0.19 15 1 -0.05 0.08 0.10 0.01 0.00 0.20 0.05 0.22 -0.13 16 1 0.00 0.06 -0.02 0.01 0.30 -0.08 0.00 0.01 0.20 34 35 36 A A A Frequencies -- 3302.9075 3307.6460 3309.1671 Red. masses -- 1.0589 1.0813 1.0762 Frc consts -- 6.8063 6.9701 6.9437 IR Inten -- 0.0002 27.4808 31.3194 Raman Activ -- 27.0254 76.8730 2.6415 Depolar (P) -- 0.7500 0.7084 0.7498 Depolar (U) -- 0.8571 0.8293 0.8570 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 -0.04 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 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.26 0.16 -0.03 -0.16 -0.10 0.03 0.16 0.09 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.08 0.00 0.44 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 -0.02 0.35 11 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.08 0.00 0.02 -0.34 13 1 -0.05 0.26 -0.16 -0.03 0.16 -0.10 0.03 -0.16 0.09 14 1 0.00 0.02 0.39 0.00 0.00 0.08 0.00 -0.02 -0.34 15 1 -0.05 -0.26 0.16 0.03 0.14 -0.09 0.03 0.17 -0.10 16 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 0.02 0.35 37 38 39 A A A Frequencies -- 3317.5203 3324.7010 3379.7938 Red. masses -- 1.0557 1.0646 1.1151 Frc consts -- 6.8456 6.9335 7.5047 IR Inten -- 30.9941 1.0049 0.0001 Raman Activ -- 0.2913 362.8194 23.4449 Depolar (P) -- 0.7492 0.0787 0.7500 Depolar (U) -- 0.8566 0.1459 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 0.29 0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 -0.04 0.00 -0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.04 0.00 -0.23 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.03 0.31 11 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 12 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.03 -0.31 13 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 14 1 0.00 0.02 0.37 0.00 0.02 0.36 0.00 0.03 0.30 15 1 0.06 0.29 -0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 16 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 40 41 42 A A A Frequencies -- 3383.9104 3396.8605 3403.6974 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5213 7.5733 7.6031 IR Inten -- 1.5764 12.4351 40.2320 Raman Activ -- 36.1488 92.1670 97.3581 Depolar (P) -- 0.7500 0.7500 0.6047 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.32 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 16 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 ------------------- - 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 -- 398.01073 480.32788 758.55124 X 1.00000 -0.00021 -0.00005 Y 0.00021 1.00000 0.00000 Z 0.00005 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18032 0.11418 Rotational constants (GHZ): 4.53440 3.75731 2.37919 1 imaginary frequencies ignored. Zero-point vibrational energy 398738.5 (Joules/Mol) 95.30079 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.24 548.97 568.36 635.34 660.27 (Kelvin) 661.35 710.81 1234.82 1245.12 1254.39 1274.83 1411.67 1561.28 1591.05 1610.38 1627.44 1669.81 1672.56 1709.55 1723.59 1752.85 2009.63 2018.74 2039.70 2048.65 2277.76 2301.76 2404.85 2427.35 2427.53 2514.66 4751.19 4752.14 4758.96 4761.15 4773.17 4783.50 4862.76 4868.69 4887.32 4897.16 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123024 Sum of electronic and zero-point Energies= -231.450931 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.565 74.552 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.057 15.603 8.948 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.510 1.033 Vibration 3 0.762 1.481 0.981 Vibration 4 0.801 1.379 0.822 Vibration 5 0.817 1.341 0.769 Vibration 6 0.818 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258797D-56 -56.587041 -130.296476 Total V=0 0.185714D+14 13.268844 30.552642 Vib (Bot) 0.649541D-69 -69.187393 -159.309860 Vib (Bot) 1 0.130486D+01 0.115564 0.266096 Vib (Bot) 2 0.473350D+00 -0.324817 -0.747920 Vib (Bot) 3 0.452827D+00 -0.344067 -0.792245 Vib (Bot) 4 0.390986D+00 -0.407838 -0.939083 Vib (Bot) 5 0.370964D+00 -0.430668 -0.991650 Vib (Bot) 6 0.370130D+00 -0.431646 -0.993902 Vib (Bot) 7 0.334428D+00 -0.475698 -1.095335 Vib (V=0) 0.466113D+01 0.668491 1.539258 Vib (V=0) 1 0.189738D+01 0.278154 0.640472 Vib (V=0) 2 0.118852D+01 0.075007 0.172709 Vib (V=0) 3 0.117458D+01 0.069881 0.160907 Vib (V=0) 4 0.113472D+01 0.054889 0.126387 Vib (V=0) 5 0.112259D+01 0.050220 0.115636 Vib (V=0) 6 0.112209D+01 0.050028 0.115193 Vib (V=0) 7 0.110153D+01 0.041997 0.096703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136319D+06 5.134555 11.822750 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100102 -0.000025760 0.000007521 2 6 -0.000027602 0.000121939 -0.000022959 3 6 0.000059057 0.000023464 0.000036147 4 6 0.000015836 -0.000135103 0.000049189 5 6 -0.000125907 0.000143514 -0.000081353 6 6 0.000002140 -0.000126108 0.000003854 7 1 0.000004234 0.000031911 -0.000005922 8 1 -0.000050827 -0.000009345 0.000016241 9 1 -0.000046104 0.000021666 0.000019619 10 1 0.000009164 0.000005927 -0.000020621 11 1 0.000035961 -0.000004306 -0.000013615 12 1 -0.000022480 -0.000042399 0.000004368 13 1 -0.000010798 -0.000016880 0.000017449 14 1 0.000001313 0.000003499 -0.000021704 15 1 0.000021776 -0.000018724 0.000002934 16 1 0.000034136 0.000026706 0.000008850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143514 RMS 0.000051536 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095751 RMS 0.000029439 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 --- -0.07796 0.00294 0.00916 0.01563 0.01652 Eigenvalues --- 0.01702 0.03077 0.03117 0.03760 0.03990 Eigenvalues --- 0.04921 0.04992 0.05482 0.05884 0.06443 Eigenvalues --- 0.06455 0.06620 0.06644 0.06907 0.07533 Eigenvalues --- 0.08507 0.08740 0.10146 0.13073 0.13199 Eigenvalues --- 0.14254 0.16298 0.22084 0.38571 0.38621 Eigenvalues --- 0.38973 0.39091 0.39277 0.39611 0.39766 Eigenvalues --- 0.39801 0.39881 0.40186 0.40266 0.48031 Eigenvalues --- 0.48523 0.57783 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 -0.55526 0.55525 0.14991 0.14990 -0.14985 R13 D41 D36 D21 D6 1 -0.14983 -0.11773 -0.11764 0.11741 0.11733 Angle between quadratic step and forces= 60.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076069 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 0.00006 0.00000 0.00017 0.00017 2.61055 R2 4.04502 -0.00005 0.00000 -0.00104 -0.00104 4.04398 R3 2.02946 -0.00002 0.00000 -0.00001 -0.00001 2.02944 R4 2.03001 0.00001 0.00000 0.00003 0.00003 2.03003 R5 2.61052 -0.00002 0.00000 0.00003 0.00003 2.61055 R6 2.03395 0.00004 0.00000 0.00010 0.00010 2.03404 R7 4.04551 -0.00005 0.00000 -0.00153 -0.00153 4.04398 R8 2.02945 -0.00001 0.00000 0.00000 0.00000 2.02944 R9 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R10 2.61061 -0.00008 0.00000 -0.00005 -0.00005 2.61055 R11 2.02948 -0.00002 0.00000 -0.00004 -0.00004 2.02944 R12 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R13 2.61032 0.00009 0.00000 0.00023 0.00023 2.61055 R14 2.03397 0.00005 0.00000 0.00008 0.00008 2.03404 R15 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 R16 2.02948 -0.00002 0.00000 -0.00004 -0.00004 2.02944 A1 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A2 2.08841 0.00000 0.00000 -0.00031 -0.00031 2.08810 A3 2.07422 0.00000 0.00000 0.00017 0.00017 2.07439 A4 1.76415 -0.00002 0.00000 -0.00009 -0.00009 1.76406 A5 1.59452 0.00004 0.00000 0.00060 0.00060 1.59513 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12393 -0.00008 0.00000 -0.00014 -0.00014 2.12379 A8 2.04989 0.00004 0.00000 0.00000 0.00000 2.04989 A9 2.04976 0.00005 0.00000 0.00014 0.00014 2.04989 A10 1.80432 0.00001 0.00000 0.00009 0.00009 1.80442 A11 2.08842 -0.00001 0.00000 -0.00032 -0.00032 2.08810 A12 2.07424 0.00000 0.00000 0.00014 0.00014 2.07439 A13 1.76375 -0.00001 0.00000 0.00031 0.00031 1.76406 A14 1.59491 0.00001 0.00000 0.00021 0.00021 1.59512 A15 2.00177 0.00000 0.00000 -0.00012 -0.00012 2.00165 A16 1.80441 0.00001 0.00000 0.00001 0.00001 1.80442 A17 1.76427 -0.00002 0.00000 -0.00021 -0.00021 1.76406 A18 1.59408 0.00005 0.00000 0.00105 0.00105 1.59513 A19 2.08797 -0.00001 0.00000 0.00013 0.00013 2.08810 A20 2.07475 0.00000 0.00000 -0.00036 -0.00036 2.07439 A21 2.00186 -0.00001 0.00000 -0.00020 -0.00021 2.00165 A22 2.12489 -0.00010 0.00000 -0.00110 -0.00110 2.12379 A23 2.04937 0.00005 0.00000 0.00052 0.00052 2.04989 A24 2.04944 0.00005 0.00000 0.00046 0.00046 2.04989 A25 1.80449 0.00000 0.00000 -0.00007 -0.00007 1.80442 A26 1.59456 0.00003 0.00000 0.00056 0.00056 1.59513 A27 1.76406 -0.00001 0.00000 0.00000 0.00000 1.76406 A28 2.07493 -0.00001 0.00000 -0.00055 -0.00055 2.07439 A29 2.08774 0.00000 0.00000 0.00036 0.00036 2.08810 A30 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 D1 1.13065 0.00003 0.00000 -0.00050 -0.00050 1.13015 D2 -1.63749 0.00000 0.00000 -0.00051 -0.00051 -1.63801 D3 3.07274 0.00000 0.00000 -0.00079 -0.00079 3.07194 D4 0.30460 -0.00002 0.00000 -0.00081 -0.00081 0.30379 D5 -0.59976 -0.00001 0.00000 -0.00124 -0.00124 -0.60100 D6 2.91529 -0.00004 0.00000 -0.00125 -0.00125 2.91403 D7 -0.00100 0.00000 0.00000 0.00100 0.00100 0.00000 D8 -2.09811 0.00001 0.00000 0.00142 0.00142 -2.09669 D9 2.16933 0.00000 0.00000 0.00137 0.00137 2.17070 D10 -2.17211 0.00001 0.00000 0.00141 0.00141 -2.17070 D11 2.01397 0.00001 0.00000 0.00183 0.00183 2.01580 D12 -0.00177 0.00001 0.00000 0.00177 0.00177 0.00000 D13 2.09534 0.00001 0.00000 0.00135 0.00135 2.09669 D14 -0.00176 0.00001 0.00000 0.00176 0.00176 0.00000 D15 -2.01750 0.00001 0.00000 0.00171 0.00171 -2.01580 D16 -1.13030 -0.00003 0.00000 0.00015 0.00015 -1.13015 D17 -3.07179 -0.00003 0.00000 -0.00015 -0.00015 -3.07194 D18 0.60049 -0.00002 0.00000 0.00050 0.00050 0.60100 D19 1.63787 -0.00001 0.00000 0.00014 0.00014 1.63801 D20 -0.30362 -0.00001 0.00000 -0.00017 -0.00017 -0.30379 D21 -2.91453 0.00001 0.00000 0.00049 0.00049 -2.91404 D22 0.00047 -0.00002 0.00000 -0.00047 -0.00047 0.00000 D23 -2.17016 0.00000 0.00000 -0.00054 -0.00054 -2.17070 D24 2.09723 0.00000 0.00000 -0.00054 -0.00054 2.09669 D25 2.17136 -0.00002 0.00000 -0.00066 -0.00066 2.17070 D26 0.00072 -0.00001 0.00000 -0.00073 -0.00073 0.00000 D27 -2.01507 -0.00001 0.00000 -0.00073 -0.00073 -2.01580 D28 -2.09599 -0.00002 0.00000 -0.00070 -0.00070 -2.09669 D29 2.01656 -0.00001 0.00000 -0.00076 -0.00076 2.01580 D30 0.00077 -0.00001 0.00000 -0.00077 -0.00077 0.00000 D31 1.12923 0.00005 0.00000 0.00092 0.00092 1.13015 D32 -1.63920 0.00003 0.00000 0.00119 0.00119 -1.63800 D33 3.07121 0.00003 0.00000 0.00074 0.00074 3.07194 D34 0.30278 0.00001 0.00000 0.00101 0.00101 0.30379 D35 -0.60078 -0.00001 0.00000 -0.00021 -0.00021 -0.60099 D36 2.91398 -0.00003 0.00000 0.00006 0.00006 2.91404 D37 -1.12900 -0.00005 0.00000 -0.00115 -0.00115 -1.13015 D38 0.60170 -0.00002 0.00000 -0.00071 -0.00071 0.60099 D39 -3.07068 -0.00004 0.00000 -0.00127 -0.00127 -3.07194 D40 1.63942 -0.00003 0.00000 -0.00141 -0.00141 1.63800 D41 -2.91307 0.00000 0.00000 -0.00097 -0.00097 -2.91404 D42 -0.30226 -0.00002 0.00000 -0.00153 -0.00153 -0.30379 Item Value Threshold Converged? 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KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 13:05:51 2014.