Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4516. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.85043 -0.3054 0.82663 C -1.76755 -0.95779 0.46059 C -0.66532 -0.3851 -0.3961 C 0.66532 -0.2717 0.3961 C 1.76755 0.30099 -0.46059 C 2.85043 -0.3514 -0.82663 H -3.59957 -0.75533 1.44992 H -1.61768 -1.97117 0.79278 H 1.61768 1.31437 -0.79278 H 3.03483 -1.36325 -0.51517 H 3.59957 0.09853 -1.44992 H -3.03483 0.70645 0.51517 H -0.4964 -1.02285 -1.25818 H -0.95188 0.59515 -0.76177 H 0.95188 -1.25195 0.76177 H 0.4964 0.36605 1.25818 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.15343 1.03416 -0.36146 C -0.65807 2.18097 0.47937 C -1.92422 2.40827 0.7576 C 2.47639 -1.32249 -0.63925 C 1.21025 -1.09518 -0.36103 C 0.70561 0.05162 0.4798 H 0.45786 1.41187 -1.17515 H 0.10089 2.83245 0.87852 H 0.45129 -1.74666 -0.76018 H 1.54207 0.58691 0.9163 H 0.09432 -0.32608 1.29349 H -0.98989 0.49888 -0.79796 H -2.22997 3.23236 1.37367 H -2.70941 1.78057 0.3777 H 3.26158 -0.69478 -0.25936 H 2.78214 -2.14658 -1.25533 Iteration 1 RMS(Cart)= 0.13800337 RMS(Int)= 1.08443775 Iteration 2 RMS(Cart)= 0.12845704 RMS(Int)= 1.04044343 Iteration 3 RMS(Cart)= 0.10696147 RMS(Int)= 1.00593217 Iteration 4 RMS(Cart)= 0.08675582 RMS(Int)= 0.98063224 Iteration 5 RMS(Cart)= 0.06926754 RMS(Int)= 0.96155136 Iteration 6 RMS(Cart)= 0.06258689 RMS(Int)= 0.94702093 Iteration 7 RMS(Cart)= 0.05806766 RMS(Int)= 0.93548196 Iteration 8 RMS(Cart)= 0.05502993 RMS(Int)= 0.92671325 Iteration 9 RMS(Cart)= 0.05198943 RMS(Int)= 0.92020838 Iteration 10 RMS(Cart)= 0.04810017 RMS(Int)= 0.91478169 Iteration 11 RMS(Cart)= 0.04861936 RMS(Int)= 0.90192501 Iteration 12 RMS(Cart)= 0.04334356 RMS(Int)= 0.89458345 Iteration 13 RMS(Cart)= 0.04176946 RMS(Int)= 0.89063069 Iteration 14 RMS(Cart)= 0.04008647 RMS(Int)= 0.88900899 Iteration 15 RMS(Cart)= 0.03788430 RMS(Int)= 0.88898167 Iteration 16 RMS(Cart)= 0.02356797 RMS(Int)= 0.88928069 Iteration 17 RMS(Cart)= 0.02532077 RMS(Int)= 0.88960074 Iteration 18 RMS(Cart)= 0.00377872 RMS(Int)= 0.88972170 Iteration 19 RMS(Cart)= 0.00080088 RMS(Int)= 0.88974219 Iteration 20 RMS(Cart)= 0.00045298 RMS(Int)= 0.88973680 Iteration 21 RMS(Cart)= 0.00027250 RMS(Int)= 0.88972563 Iteration 22 RMS(Cart)= 0.00015954 RMS(Int)= 0.88971502 Iteration 23 RMS(Cart)= 0.00009241 RMS(Int)= 0.88970660 Iteration 24 RMS(Cart)= 0.00005351 RMS(Int)= 0.88970039 Iteration 25 RMS(Cart)= 0.00003116 RMS(Int)= 0.88969598 Iteration 26 RMS(Cart)= 0.00001831 RMS(Int)= 0.88969291 Iteration 27 RMS(Cart)= 0.00001088 RMS(Int)= 0.88969079 Iteration 28 RMS(Cart)= 0.00000656 RMS(Int)= 0.88968934 Iteration 29 RMS(Cart)= 0.00000401 RMS(Int)= 0.88968835 Iteration 30 RMS(Cart)= 0.00000249 RMS(Int)= 0.88968768 Iteration 31 RMS(Cart)= 0.00000157 RMS(Int)= 0.88968722 Iteration 32 RMS(Cart)= 0.00000100 RMS(Int)= 0.88968691 Iteration 33 RMS(Cart)= 0.00000065 RMS(Int)= 0.88968670 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.88968655 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.88968645 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.88968639 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.88968634 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.88968631 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.88968629 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.88968627 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.88968626 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.88968626 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6310 0.1822 0.1439 0.7901 2 11.2173 7.1182 -4.1415 -4.0990 0.9897 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6373 -0.1822 -0.2141 1.1756 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 7.0851 4.1415 4.1509 1.0023 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6341 -0.1822 -0.2174 1.1933 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6347 0.1822 0.1476 0.8103 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 0.5126 0.9013 0.7154 0.3887 0.5433 18 2.1270 1.9439 -0.1038 -0.1831 1.7635 19 2.1262 2.2087 -0.1035 0.0825 -0.7967 20 2.5477 2.3097 -0.3284 -0.2381 0.7250 21 1.6623 1.7633 0.1237 0.1010 0.8166 22 2.0300 2.0712 -0.0750 0.0412 -0.5493 23 2.1783 2.0716 0.0000 -0.1066 24 2.0888 2.1098 -0.0364 0.0210 -0.5767 25 2.0160 2.1003 0.0364 0.0843 2.3146 26 1.9434 0.9861 -0.7154 -0.9573 1.3381 27 1.9194 1.9318 0.1038 0.0124 0.1195 28 1.9192 2.1986 0.1035 0.2794 2.6993 29 1.8910 2.4597 0.3284 0.5687 1.7319 30 1.9096 1.7318 -0.1237 -0.1778 1.4376 31 1.8800 2.0034 0.0750 0.1235 1.6462 32 1.9434 0.9855 -0.7154 -0.9579 1.3389 33 1.9096 1.7196 -0.1237 -0.1900 1.5367 34 1.8910 2.2517 0.3284 0.3607 1.0986 35 1.9192 2.2777 0.1035 0.3585 3.4635 36 1.9194 1.9896 0.1038 0.0702 0.6766 37 1.8800 1.9971 0.0750 0.1171 1.5613 38 2.1783 2.1948 0.0000 0.0165 39 2.0160 2.0344 0.0364 0.0185 0.5066 40 2.0888 2.0301 -0.0364 -0.0587 1.6117 41 0.5126 1.0625 0.7154 0.5500 0.7687 42 1.6623 1.7022 0.1237 0.0399 0.3224 43 2.5477 2.2373 -0.3284 -0.3104 0.9453 44 2.1262 2.2970 -0.1035 0.1708 -1.6504 45 2.1270 1.9490 -0.1038 -0.1780 1.7145 46 2.0300 2.0087 -0.0750 -0.0212 0.2833 47 -0.4684 -1.1919 -0.7665 -0.7235 0.9439 48 2.6543 1.8912 -0.7661 -0.7631 0.9960 49 -3.1260 2.8613 2.6558 5.9873 2.2544 50 -0.0033 -0.3387 -0.4854 -0.3354 0.6910 51 0.0191 0.0920 0.0496 0.0729 1.4708 52 -3.1414 -3.1081 0.0499 0.0333 0.6673 53 -3.1416 -3.0262 3.1416 0.1154 0.0367 54 -0.4111 -0.6895 -0.3027 -0.2784 0.9198 55 2.3575 1.5864 -0.6644 -0.7711 1.1605 56 -2.3575 -1.5477 0.6644 0.8099 1.2189 57 0.3729 0.7890 0.3618 0.4161 1.1501 58 3.1416 3.0650 0.0000 -0.0766 59 0.4111 1.0181 0.3027 0.6070 2.0054 60 -3.1416 -2.9284 3.1416 0.2132 0.0679 61 -0.3729 -0.6524 -0.3618 -0.2795 0.7726 62 2.0013 1.2376 -0.7665 -0.7637 0.9964 63 -2.1856 -2.6338 2.6558 -0.4482 -0.1688 64 -0.1182 -0.0879 0.0496 0.0303 0.6109 65 -1.1221 -1.8458 -0.7661 -0.7237 0.9447 66 0.9742 0.5659 -0.4854 -0.4082 0.8410 67 3.0416 3.1118 0.0499 0.0702 1.4072 68 3.1416 3.0071 -3.1416 -0.1344 0.0428 69 1.0165 0.6769 -0.3027 -0.3396 1.1220 70 -1.0287 -1.6141 -0.6644 -0.5855 0.8811 71 1.0287 1.5801 0.6644 0.5515 0.8300 72 -1.0965 -0.7501 0.3618 0.3463 0.9573 73 3.1416 -3.0412 0.0000 -6.1827 74 -1.0165 -1.0541 0.3027 -0.0376 -0.1243 75 3.1416 2.8988 -3.1416 -0.2428 0.0773 76 1.0965 0.6078 -0.3618 -0.4887 1.3507 77 -2.0013 -1.0623 0.7665 0.9391 1.2252 78 1.1221 1.8366 0.7661 0.7145 0.9326 79 0.1182 0.1699 -0.0496 0.0517 -1.0429 80 -3.0416 3.0688 -0.0499 6.1103 -122.4002 81 2.1856 3.0896 -2.6558 0.9040 -0.3404 82 -0.9742 -0.2947 0.4854 0.6794 1.3997 83 0.4684 1.0844 0.7665 0.6160 0.8037 84 -0.0191 -0.1877 -0.0496 -0.1686 3.4019 85 3.1260 -3.0573 -2.6558 -6.1833 2.3282 86 -2.6543 -1.8150 0.7661 0.8393 1.0956 87 3.1414 -3.0871 -0.0499 -6.2285 124.7673 88 0.0033 0.3265 0.4854 0.3231 0.6657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3923 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7668 5.9359 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) 1.3956 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7493 1.5528 5.9359 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) 1.3939 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3942 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) 51.6384 29.3678 111.3488 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.3794 121.8675 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,12) 126.5476 121.8227 109.9612 estimate D2E/DX2 ! ! A4 A(6,1,7) 132.3332 145.9727 108.3445 estimate D2E/DX2 ! ! A5 A(6,1,12) 101.0282 95.2423 109.4122 estimate D2E/DX2 ! ! A6 A(7,1,12) 118.6702 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.6954 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 120.8829 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.3362 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 56.4996 111.3488 29.3678 estimate D2E/DX2 ! ! A11 A(2,3,13) 110.6835 109.9726 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 125.9704 109.9612 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 140.9284 108.3445 145.9727 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.2267 109.4122 95.2423 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.7891 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 56.4672 111.3488 29.3678 estimate D2E/DX2 ! ! A17 A(3,4,15) 98.5248 109.4122 95.2423 estimate D2E/DX2 ! ! A18 A(3,4,16) 129.0133 108.3445 145.9727 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.5027 109.9612 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 113.9968 109.9726 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.4241 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.7512 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 116.5636 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 116.3168 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 60.8781 29.3678 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 97.5266 95.2423 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 128.1878 145.9727 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 131.6108 121.8227 109.9612 estimate D2E/DX2 ! ! A29 A(5,6,11) 111.6703 121.8675 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.0922 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -68.2902 -26.8372 -114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 108.3597 152.081 64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 163.9413 -179.1081 125.2257 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -19.4088 -0.1899 -55.8156 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 5.2691 1.0921 6.7722 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -178.081 -179.9897 -174.2692 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -173.3879 -180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -39.5069 -23.5562 -58.2398 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 90.8961 135.0765 58.9374 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -88.675 -135.0765 -58.9374 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 45.206 21.3673 62.8228 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 175.6091 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 58.3339 23.5562 58.2398 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -167.7851 -180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -37.3821 -21.3673 -62.8228 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 70.9117 114.6688 26.8372 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -150.906 -125.2257 179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -5.0371 -6.7722 -1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -105.757 -64.2899 -152.081 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 32.4252 55.8156 0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 178.2941 174.2692 179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 172.2966 180.0 -180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 38.7829 58.2398 23.5562 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -92.4822 -58.9374 -135.0765 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 90.5337 58.9374 135.0765 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -42.98 -62.8228 -21.3673 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -174.2451 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -60.3961 -58.2398 -23.5562 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 166.0902 180.0 -180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 34.8251 62.8228 21.3673 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -60.8646 -114.6688 -26.8372 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 105.2286 64.2899 152.081 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 9.734 6.7722 1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 175.8271 -174.2692 -179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 177.0203 125.2257 -179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -16.8866 -55.8156 -0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 62.1334 26.8372 114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -10.7538 -1.0921 -6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -175.1717 179.1081 -125.2257 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -103.9902 -152.081 -64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -176.8773 179.9897 174.2692 estimate D2E/DX2 ! ! D42 D(9,5,6,11) 18.7048 0.1899 55.8156 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 -1.802005 -0.237026 0.582916 2 6 0 -1.249634 -1.161899 -0.299100 3 6 0 -0.831356 -0.722304 -1.555875 4 6 0 0.940752 0.140284 1.633610 5 6 0 1.439609 0.446285 0.368528 6 6 0 1.757116 -0.476687 -0.627071 7 1 0 -2.331278 -0.726796 1.386190 8 1 0 -1.096092 -2.185597 -0.002063 9 1 0 1.374397 1.476410 0.061356 10 1 0 1.841287 -1.552914 -0.606596 11 1 0 2.203646 0.001155 -1.485869 12 1 0 -2.021989 0.799102 0.373597 13 1 0 -0.909321 -1.516361 -2.282957 14 1 0 -0.961947 0.272086 -1.955754 15 1 0 0.837926 -0.809941 2.135872 16 1 0 0.808889 0.999802 2.273217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392284 0.000000 3 C 2.398349 1.395594 0.000000 4 C 2.961256 3.198256 3.749298 0.000000 5 C 3.319779 3.203750 3.197844 1.393889 0.000000 6 C 3.766809 3.101230 2.761013 2.481488 1.394240 7 H 1.079470 2.049261 3.302352 3.393998 4.078154 8 H 2.153473 1.076924 2.150731 3.497697 3.673407 9 H 3.646562 3.738468 3.509291 2.108379 1.076924 10 H 4.052170 3.130694 2.955346 2.948968 2.260312 11 H 4.514625 3.832265 3.120822 3.368294 2.054429 12 H 1.079708 2.212370 2.730411 3.286261 3.479535 13 H 3.262945 2.043806 1.079470 4.637536 4.049669 14 H 2.722083 2.209882 1.079708 4.064624 3.346655 15 H 3.115949 3.226589 4.052552 1.079708 2.250252 16 H 3.347182 3.940468 4.507548 1.079470 2.081353 6 7 8 9 10 6 C 0.000000 7 H 4.564070 0.000000 8 H 3.384051 2.362421 0.000000 9 H 2.105943 4.510136 4.417876 0.000000 10 H 1.079708 4.697230 3.064954 3.137030 0.000000 11 H 1.079470 5.417025 4.227509 2.293019 1.821964 12 H 4.112252 1.857248 3.147513 3.477309 4.627923 13 H 3.306474 4.013479 2.384373 4.434845 3.221392 14 H 3.117590 3.747189 3.142469 3.313251 3.606796 15 H 2.930840 3.257727 3.194311 3.133500 3.013284 16 H 3.389812 3.691694 4.353461 2.332227 3.984411 11 12 13 14 15 11 H 0.000000 12 H 4.685117 0.000000 13 H 3.553697 3.695495 0.000000 14 H 3.211724 2.612913 1.818894 0.000000 15 H 3.954753 3.724748 4.803952 4.599101 0.000000 16 H 4.131993 3.415071 5.481062 4.642158 1.815179 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 -1.477899 1.199860 -0.244691 2 6 0 -1.486627 -0.005098 0.452774 3 6 0 -1.358775 -1.195447 -0.264446 4 6 0 1.447492 1.244744 0.212595 5 6 0 1.610286 -0.012134 -0.367649 6 6 0 1.353322 -1.234651 0.251485 7 1 0 -1.856060 2.008550 0.362161 8 1 0 -1.535924 -0.020811 1.528454 9 1 0 1.739140 -0.036062 -1.436569 10 1 0 1.143875 -1.487416 1.280081 11 1 0 1.635984 -2.066386 -0.375871 12 1 0 -1.459889 1.321758 -1.317344 13 1 0 -1.862584 -2.003197 0.244447 14 1 0 -1.327080 -1.287681 -1.339740 15 1 0 1.244711 1.523853 1.235701 16 1 0 1.751030 2.063751 -0.421715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4077965 2.5687485 1.8435852 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 212.5681115364 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= 1.23D-02 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=4723419. 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) = -231.536491545 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0038 ********************************************************************** 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 -- -11.18036 -11.17559 -11.17509 -11.17182 -11.17160 Alpha occ. eigenvalues -- -11.16804 -1.06603 -1.04772 -0.91285 -0.89454 Alpha occ. eigenvalues -- -0.75074 -0.74845 -0.63806 -0.63422 -0.60877 Alpha occ. eigenvalues -- -0.59828 -0.52126 -0.50814 -0.50541 -0.49777 Alpha occ. eigenvalues -- -0.44119 -0.34501 -0.22508 Alpha virt. eigenvalues -- 0.05806 0.20082 0.25705 0.28356 0.28851 Alpha virt. eigenvalues -- 0.31394 0.31539 0.33159 0.34657 0.37558 Alpha virt. eigenvalues -- 0.38409 0.39738 0.42373 0.51866 0.52337 Alpha virt. eigenvalues -- 0.57872 0.59170 0.85221 0.88149 0.91677 Alpha virt. eigenvalues -- 0.93505 0.95551 1.00720 1.02678 1.03574 Alpha virt. eigenvalues -- 1.04921 1.07618 1.10682 1.12752 1.13876 Alpha virt. eigenvalues -- 1.18545 1.25652 1.29053 1.30240 1.33423 Alpha virt. eigenvalues -- 1.33901 1.34723 1.38907 1.39420 1.40632 Alpha virt. eigenvalues -- 1.40923 1.47282 1.54288 1.58319 1.63700 Alpha virt. eigenvalues -- 1.70175 1.79351 1.83768 2.02384 2.13323 Alpha virt. eigenvalues -- 2.17597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274849 0.452391 -0.115422 0.053480 -0.004695 -0.005629 2 C 0.452391 5.229504 0.402999 -0.005387 -0.015097 -0.009676 3 C -0.115422 0.402999 5.290725 -0.005897 -0.008010 0.091869 4 C 0.053480 -0.005387 -0.005897 5.245639 0.461143 -0.089219 5 C -0.004695 -0.015097 -0.008010 0.461143 5.186214 0.417303 6 C -0.005629 -0.009676 0.091869 -0.089219 0.417303 5.260899 7 H 0.386522 -0.064094 0.004396 0.000551 0.000021 -0.000020 8 H -0.034929 0.407369 -0.036058 0.000213 0.000055 -0.000076 9 H 0.000092 0.000090 0.000133 -0.041969 0.411514 -0.043948 10 H 0.000031 -0.000201 -0.001234 0.000086 -0.030560 0.388332 11 H 0.000006 0.000066 -0.000408 0.003407 -0.062550 0.387893 12 H 0.394674 -0.037871 -0.000793 -0.000493 0.000045 0.000052 13 H 0.004325 -0.065296 0.383568 0.000012 0.000018 -0.000356 14 H -0.000803 -0.039345 0.393802 0.000109 0.000099 -0.001738 15 H -0.000121 0.000051 0.000008 0.388507 -0.032268 0.000105 16 H 0.000184 0.000050 -0.000003 0.387624 -0.057789 0.003079 7 8 9 10 11 12 1 C 0.386522 -0.034929 0.000092 0.000031 0.000006 0.394674 2 C -0.064094 0.407369 0.000090 -0.000201 0.000066 -0.037871 3 C 0.004396 -0.036058 0.000133 -0.001234 -0.000408 -0.000793 4 C 0.000551 0.000213 -0.041969 0.000086 0.003407 -0.000493 5 C 0.000021 0.000055 0.411514 -0.030560 -0.062550 0.000045 6 C -0.000020 -0.000076 -0.043948 0.388332 0.387893 0.000052 7 H 0.498658 -0.002374 0.000000 -0.000001 0.000000 -0.022054 8 H -0.002374 0.436659 0.000003 0.000182 -0.000001 0.001314 9 H 0.000000 0.000003 0.452012 0.001477 -0.003192 0.000042 10 H -0.000001 0.000182 0.001477 0.443145 -0.024577 0.000001 11 H 0.000000 -0.000001 -0.003192 -0.024577 0.494624 0.000000 12 H -0.022054 0.001314 0.000042 0.000001 0.000000 0.448024 13 H -0.000150 -0.002813 0.000000 0.000054 -0.000004 0.000020 14 H 0.000039 0.001472 0.000077 0.000021 0.000040 0.001103 15 H 0.000056 0.000115 0.001509 0.000606 -0.000003 0.000006 16 H -0.000004 0.000000 -0.002651 -0.000001 -0.000090 0.000023 13 14 15 16 1 C 0.004325 -0.000803 -0.000121 0.000184 2 C -0.065296 -0.039345 0.000051 0.000050 3 C 0.383568 0.393802 0.000008 -0.000003 4 C 0.000012 0.000109 0.388507 0.387624 5 C 0.000018 0.000099 -0.032268 -0.057789 6 C -0.000356 -0.001738 0.000105 0.003079 7 H -0.000150 0.000039 0.000056 -0.000004 8 H -0.002813 0.001472 0.000115 0.000000 9 H 0.000000 0.000077 0.001509 -0.002651 10 H 0.000054 0.000021 0.000606 -0.000001 11 H -0.000004 0.000040 -0.000003 -0.000090 12 H 0.000020 0.001103 0.000006 0.000023 13 H 0.511557 -0.027208 0.000000 0.000000 14 H -0.027208 0.460759 0.000001 0.000000 15 H 0.000000 0.000001 0.449956 -0.025759 16 H 0.000000 0.000000 -0.025759 0.493577 Mulliken charges: 1 1 C -0.404955 2 C -0.255553 3 C -0.399675 4 C -0.397806 5 C -0.265442 6 C -0.398870 7 H 0.198453 8 H 0.228869 9 H 0.224811 10 H 0.222638 11 H 0.204788 12 H 0.215908 13 H 0.196273 14 H 0.211571 15 H 0.217230 16 H 0.201760 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009407 2 C -0.026684 3 C 0.008169 4 C 0.021184 5 C -0.040631 6 C 0.028556 Electronic spatial extent (au): = 715.7305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4110 Y= -0.0263 Z= 0.0558 Tot= 0.4156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0618 YY= -37.4444 ZZ= -34.9204 XY= 0.0971 XZ= -1.1174 YZ= 0.0595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9196 YY= 0.6978 ZZ= 3.2218 XY= 0.0971 XZ= -1.1174 YZ= 0.0595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3059 YYY= 0.8551 ZZZ= -0.0610 XYY= 0.1960 XXY= -0.5509 XXZ= -1.5630 XZZ= -1.1098 YZZ= 0.0670 YYZ= 0.5480 XYZ= 0.0518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -619.9187 YYYY= -330.5969 ZZZZ= -89.8353 XXXY= 1.8571 XXXZ= -10.8991 YYYX= 0.5839 YYYZ= 0.6671 ZZZX= -0.9158 ZZZY= -0.1922 XXYY= -136.9577 XXZZ= -103.3395 YYZZ= -66.3566 XXYZ= 0.0336 YYXZ= -1.9145 ZZXY= -0.4368 N-N= 2.125681115364D+02 E-N=-9.628884939035D+02 KE= 2.306513188993D+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 0.012506039 -0.046444089 0.007871332 2 6 -0.011617042 0.069163052 0.001916822 3 6 0.016236713 -0.031132331 -0.000329785 4 6 -0.004194110 0.026394079 -0.017017373 5 6 -0.023709677 -0.042173904 0.026968016 6 6 -0.018618553 0.019258576 -0.028226930 7 1 0.004755625 0.016170473 0.011143046 8 1 -0.008245627 0.002692033 -0.003698260 9 1 0.010391060 -0.000897055 0.004212608 10 1 -0.000728082 0.009609586 0.014487048 11 1 -0.002679306 -0.010895355 -0.005039717 12 1 0.005448569 -0.009239986 -0.003674114 13 1 0.020911526 0.005435097 -0.008797262 14 1 -0.001070089 -0.003683295 0.012149107 15 1 0.007585766 0.001304289 -0.014191239 16 1 -0.006972812 -0.005561172 0.002226703 ------------------------------------------------------------------- Cartesian Forces: Max 0.069163052 RMS 0.018469969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035759663 RMS 0.010199209 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 --- 0.00482 0.01018 0.01057 0.01842 0.01897 Eigenvalues --- 0.02043 0.02171 0.02202 0.02631 0.02814 Eigenvalues --- 0.03017 0.03229 0.03347 0.03821 0.06427 Eigenvalues --- 0.07089 0.09879 0.10181 0.10853 0.11065 Eigenvalues --- 0.11329 0.12075 0.12995 0.13627 0.15585 Eigenvalues --- 0.15961 0.16893 0.21514 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.42162 0.44097 Eigenvalues --- 0.46519 0.466891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D26 D12 D10 1 0.25987 0.24896 0.24561 0.24218 0.22897 D11 D9 D24 D15 D30 1 0.22797 0.22475 0.22136 0.21771 0.21750 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04289 0.04289 -0.00051 0.01897 2 R2 -0.64768 -0.64768 -0.01545 0.01018 3 R3 0.00171 0.00171 -0.01047 0.01057 4 R4 0.00142 0.00142 -0.00939 0.01842 5 R5 -0.04185 -0.04185 0.00033 0.00482 6 R6 0.00000 0.00000 0.00534 0.02043 7 R7 0.64872 0.64872 0.00305 0.02171 8 R8 -0.00171 -0.00171 0.00463 0.02202 9 R9 -0.00142 -0.00142 0.00004 0.02631 10 R10 -0.03765 -0.03765 -0.00175 0.02814 11 R11 -0.00142 -0.00142 0.00505 0.03017 12 R12 -0.00171 -0.00171 0.00425 0.03229 13 R13 0.03426 0.03426 -0.00275 0.03347 14 R14 0.00000 0.00000 0.00418 0.03821 15 R15 0.00142 0.00142 0.00973 0.06427 16 R16 0.00171 0.00171 -0.01035 0.07089 17 A1 0.08436 0.08436 0.00274 0.09879 18 A2 -0.00880 -0.00880 -0.00162 0.10181 19 A3 -0.00338 -0.00338 -0.00390 0.10853 20 A4 -0.02107 -0.02107 -0.00061 0.11065 21 A5 0.00539 0.00539 0.00612 0.11329 22 A6 -0.00917 -0.00917 0.00155 0.12075 23 A7 -0.00444 -0.00444 -0.01425 0.12995 24 A8 -0.00157 -0.00157 -0.00761 0.13627 25 A9 0.00597 0.00597 0.00074 0.15585 26 A10 -0.08213 -0.08213 -0.00091 0.15961 27 A11 0.02047 0.02047 -0.00508 0.16893 28 A12 0.00578 0.00578 0.03056 0.21514 29 A13 0.01903 0.01903 -0.00061 0.36029 30 A14 -0.00914 -0.00914 -0.00567 0.36030 31 A15 0.00947 0.00947 -0.00366 0.36030 32 A16 -0.08538 -0.08538 -0.00552 0.36030 33 A17 0.00659 0.00659 -0.00036 0.36058 34 A18 0.02273 0.02273 -0.00111 0.36058 35 A19 0.00596 0.00596 -0.00108 0.36058 36 A20 -0.00529 -0.00529 -0.00043 0.36058 37 A21 0.01142 0.01142 -0.00238 0.36369 38 A22 0.00290 0.00290 -0.00134 0.36369 39 A23 -0.00405 -0.00405 0.00044 0.42162 40 A24 0.00106 0.00106 -0.00160 0.44097 41 A25 0.08479 0.08479 -0.01064 0.46519 42 A26 -0.00638 -0.00638 0.00538 0.46689 43 A27 -0.02281 -0.02281 0.000001000.00000 44 A28 -0.00670 -0.00670 0.000001000.00000 45 A29 0.00507 0.00507 0.000001000.00000 46 A30 -0.01300 -0.01300 0.000001000.00000 47 D1 -0.08583 -0.08583 0.000001000.00000 48 D2 -0.08637 -0.08637 0.000001000.00000 49 D3 -0.05503 -0.05503 0.000001000.00000 50 D4 -0.05557 -0.05557 0.000001000.00000 51 D5 0.01135 0.01135 0.000001000.00000 52 D6 0.01081 0.01081 0.000001000.00000 53 D7 -0.00470 -0.00470 0.000001000.00000 54 D8 -0.03849 -0.03849 0.000001000.00000 55 D9 -0.08487 -0.08487 0.000001000.00000 56 D10 0.08299 0.08299 0.000001000.00000 57 D11 0.04920 0.04920 0.000001000.00000 58 D12 0.00282 0.00282 0.000001000.00000 59 D13 0.03614 0.03614 0.000001000.00000 60 D14 0.00235 0.00235 0.000001000.00000 61 D15 -0.04402 -0.04402 0.000001000.00000 62 D16 -0.08420 -0.08420 0.000001000.00000 63 D17 -0.05856 -0.05856 0.000001000.00000 64 D18 0.00962 0.00962 0.000001000.00000 65 D19 -0.08340 -0.08340 0.000001000.00000 66 D20 -0.05777 -0.05777 0.000001000.00000 67 D21 0.01042 0.01042 0.000001000.00000 68 D22 0.00092 0.00092 0.000001000.00000 69 D23 -0.03766 -0.03766 0.000001000.00000 70 D24 -0.08431 -0.08431 0.000001000.00000 71 D25 0.09031 0.09031 0.000001000.00000 72 D26 0.05174 0.05174 0.000001000.00000 73 D27 0.00508 0.00508 0.000001000.00000 74 D28 0.03918 0.03918 0.000001000.00000 75 D29 0.00061 0.00061 0.000001000.00000 76 D30 -0.04605 -0.04605 0.000001000.00000 77 D31 0.07603 0.07603 0.000001000.00000 78 D32 0.07569 0.07569 0.000001000.00000 79 D33 -0.01630 -0.01630 0.000001000.00000 80 D34 -0.01665 -0.01665 0.000001000.00000 81 D35 0.05535 0.05535 0.000001000.00000 82 D36 0.05501 0.05501 0.000001000.00000 83 D37 0.07274 0.07274 0.000001000.00000 84 D38 -0.01621 -0.01621 0.000001000.00000 85 D39 0.05416 0.05416 0.000001000.00000 86 D40 0.07372 0.07372 0.000001000.00000 87 D41 -0.01523 -0.01523 0.000001000.00000 88 D42 0.05513 0.05513 0.000001000.00000 RFO step: Lambda0=1.898885752D-02 Lambda=-2.38281124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.009 Iteration 1 RMS(Cart)= 0.04218064 RMS(Int)= 0.00118559 Iteration 2 RMS(Cart)= 0.00152397 RMS(Int)= 0.00013511 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00013511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63104 -0.00888 0.00000 0.01360 0.01375 2.64478 R2 7.11824 -0.02722 0.00000 -0.21046 -0.21057 6.90767 R3 2.03990 -0.00138 0.00000 0.00053 0.00053 2.04043 R4 2.04035 -0.00926 0.00000 0.00035 0.00035 2.04070 R5 2.63729 0.01459 0.00000 -0.01329 -0.01315 2.62414 R6 2.03509 -0.00475 0.00000 -0.00005 -0.00005 2.03504 R7 7.08515 -0.02745 0.00000 0.20422 0.20411 7.28925 R8 2.03990 0.00042 0.00000 -0.00054 -0.00054 2.03936 R9 2.04035 -0.00776 0.00000 -0.00054 -0.00054 2.03981 R10 2.63407 -0.01416 0.00000 -0.01221 -0.01206 2.62201 R11 2.04035 -0.00847 0.00000 -0.00055 -0.00055 2.03980 R12 2.03990 -0.00226 0.00000 -0.00057 -0.00057 2.03933 R13 2.63473 0.00930 0.00000 0.01100 0.01115 2.64588 R14 2.03509 -0.00269 0.00000 -0.00003 -0.00003 2.03506 R15 2.04035 -0.00936 0.00000 0.00035 0.00035 2.04070 R16 2.03990 -0.00192 0.00000 0.00053 0.00053 2.04043 A1 0.90126 -0.01447 0.00000 0.02660 0.02694 0.92820 A2 1.94394 0.01930 0.00000 -0.00219 -0.00213 1.94181 A3 2.20867 -0.01280 0.00000 -0.00140 -0.00169 2.20698 A4 2.30965 0.00617 0.00000 -0.00669 -0.00698 2.30267 A5 1.76328 -0.00318 0.00000 0.00153 0.00163 1.76490 A6 2.07119 -0.00322 0.00000 -0.00301 -0.00304 2.06814 A7 2.07163 0.03576 0.00000 -0.00072 -0.00056 2.07107 A8 2.10981 -0.01835 0.00000 -0.00088 -0.00095 2.10885 A9 2.10026 -0.01745 0.00000 0.00156 0.00148 2.10174 A10 0.98610 -0.00539 0.00000 -0.02636 -0.02606 0.96005 A11 1.93179 0.01282 0.00000 0.00717 0.00716 1.93896 A12 2.19860 -0.01321 0.00000 0.00144 0.00115 2.19975 A13 2.45967 -0.00170 0.00000 0.00590 0.00568 2.46535 A14 1.73183 -0.00408 0.00000 -0.00310 -0.00301 1.72882 A15 2.00345 0.00347 0.00000 0.00309 0.00305 2.00650 A16 0.98554 -0.01640 0.00000 -0.02784 -0.02747 0.95807 A17 1.71958 -0.00196 0.00000 0.00201 0.00204 1.72162 A18 2.25171 0.00698 0.00000 0.00741 0.00707 2.25878 A19 2.27770 -0.01201 0.00000 0.00150 0.00126 2.27896 A20 1.98962 0.01253 0.00000 -0.00133 -0.00128 1.98834 A21 1.99708 0.00100 0.00000 0.00376 0.00372 2.00080 A22 2.19477 0.02628 0.00000 0.00116 0.00133 2.19611 A23 2.03442 -0.01268 0.00000 -0.00142 -0.00149 2.03293 A24 2.03011 -0.01301 0.00000 0.00022 0.00014 2.03025 A25 1.06252 -0.00754 0.00000 0.02691 0.02725 1.08977 A26 1.70216 -0.00341 0.00000 -0.00213 -0.00209 1.70007 A27 2.23730 0.00538 0.00000 -0.00720 -0.00752 2.22978 A28 2.29704 -0.01202 0.00000 -0.00265 -0.00288 2.29416 A29 1.94901 0.01132 0.00000 0.00209 0.00213 1.95114 A30 2.00874 0.00107 0.00000 -0.00412 -0.00416 2.00458 D1 -1.19189 0.00593 0.00000 -0.02673 -0.02678 -1.21867 D2 1.89123 0.00454 0.00000 -0.02731 -0.02729 1.86394 D3 2.86131 0.00978 0.00000 -0.01655 -0.01671 2.84460 D4 -0.33875 0.00840 0.00000 -0.01714 -0.01723 -0.35598 D5 0.09196 -0.00044 0.00000 0.00400 0.00399 0.09595 D6 -3.10810 -0.00182 0.00000 0.00341 0.00348 -3.10462 D7 -3.02619 -0.00278 0.00000 -0.00152 -0.00149 -3.02768 D8 -0.68953 -0.01232 0.00000 -0.01279 -0.01265 -0.70218 D9 1.58644 -0.01005 0.00000 -0.02759 -0.02752 1.55892 D10 -1.54767 0.00862 0.00000 0.02711 0.02707 -1.52060 D11 0.78899 -0.00092 0.00000 0.01584 0.01591 0.80491 D12 3.06496 0.00135 0.00000 0.00104 0.00105 3.06600 D13 1.01812 0.00608 0.00000 0.01167 0.01153 1.02964 D14 -2.92840 -0.00346 0.00000 0.00039 0.00036 -2.92804 D15 -0.65244 -0.00119 0.00000 -0.01441 -0.01450 -0.66694 D16 1.23764 0.00017 0.00000 -0.02732 -0.02726 1.21038 D17 -2.63381 -0.00827 0.00000 -0.01970 -0.01956 -2.65337 D18 -0.08791 -0.00018 0.00000 0.00268 0.00269 -0.08522 D19 -1.84581 0.00159 0.00000 -0.02666 -0.02667 -1.87247 D20 0.56593 -0.00685 0.00000 -0.01903 -0.01897 0.54696 D21 3.11182 0.00125 0.00000 0.00335 0.00329 3.11511 D22 3.00714 0.00854 0.00000 0.00083 0.00081 3.00796 D23 0.67689 0.01537 0.00000 -0.01129 -0.01145 0.66544 D24 -1.61412 0.00981 0.00000 -0.02639 -0.02645 -1.64057 D25 1.58011 -0.00873 0.00000 0.02826 0.02830 1.60841 D26 -0.75014 -0.00190 0.00000 0.01614 0.01604 -0.73410 D27 -3.04115 -0.00746 0.00000 0.00104 0.00104 -3.04011 D28 -1.05411 -0.00328 0.00000 0.01272 0.01286 -1.04125 D29 2.89882 0.00355 0.00000 0.00059 0.00060 2.89942 D30 0.60781 -0.00201 0.00000 -0.01451 -0.01440 0.59341 D31 -1.06229 0.00751 0.00000 0.02490 0.02486 -1.03743 D32 1.83658 0.00813 0.00000 0.02471 0.02475 1.86133 D33 0.16989 -0.00236 0.00000 -0.00500 -0.00499 0.16490 D34 3.06876 -0.00174 0.00000 -0.00519 -0.00510 3.06366 D35 3.08959 0.00720 0.00000 0.01836 0.01818 3.10776 D36 -0.29473 0.00782 0.00000 0.01817 0.01806 -0.27666 D37 1.08443 -0.00352 0.00000 0.02298 0.02302 1.10745 D38 -0.18769 -0.00011 0.00000 -0.00552 -0.00550 -0.19319 D39 -3.05732 -0.00280 0.00000 0.01693 0.01711 -3.04022 D40 -1.81497 -0.00416 0.00000 0.02337 0.02333 -1.79164 D41 -3.08709 -0.00075 0.00000 -0.00513 -0.00519 -3.09228 D42 0.32646 -0.00344 0.00000 0.01732 0.01742 0.34388 Item Value Threshold Converged? Maximum Force 0.035760 0.000450 NO RMS Force 0.010199 0.000300 NO Maximum Displacement 0.116225 0.001800 NO RMS Displacement 0.043510 0.001200 NO Predicted change in Energy= 7.233947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751216 -0.233285 0.563198 2 6 0 -1.234171 -1.171796 -0.337148 3 6 0 -0.854256 -0.742449 -1.601915 4 6 0 0.966516 0.154422 1.678212 5 6 0 1.424921 0.454257 0.403399 6 6 0 1.703447 -0.474282 -0.606862 7 1 0 -2.273270 -0.716419 1.375542 8 1 0 -1.081389 -2.195577 -0.040104 9 1 0 1.358399 1.485211 0.099363 10 1 0 1.782702 -1.551060 -0.585981 11 1 0 2.142142 -0.003673 -1.474000 12 1 0 -1.970060 0.803359 0.354280 13 1 0 -0.942384 -1.538615 -2.325095 14 1 0 -0.985179 0.251950 -2.000888 15 1 0 0.867108 -0.794228 2.183506 16 1 0 0.846691 1.017782 2.314491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399558 0.000000 3 C 2.398228 1.388636 0.000000 4 C 2.963046 3.265509 3.857307 0.000000 5 C 3.253628 3.203627 3.263133 1.387510 0.000000 6 C 3.655382 3.031314 2.757515 2.481914 1.400138 7 H 1.079751 2.054363 3.298414 3.368410 3.999020 8 H 2.159451 1.076896 2.145326 3.559356 3.674221 9 H 3.583026 3.737867 3.571087 2.101746 1.076908 10 H 3.942807 3.050784 2.939307 2.949813 2.264548 11 H 4.400129 3.749191 3.088779 3.368015 2.061245 12 H 1.079893 2.218298 2.731527 3.285938 3.413236 13 H 3.271136 2.042456 1.079183 4.747287 4.125572 14 H 2.719706 2.203878 1.079421 4.165861 3.410294 15 H 3.129805 3.303276 4.158749 1.079417 2.244694 16 H 3.373621 4.019382 4.618428 1.079167 2.074653 6 7 8 9 10 6 C 0.000000 7 H 4.450037 0.000000 8 H 3.322556 2.369080 0.000000 9 H 2.111262 4.434504 4.418169 0.000000 10 H 1.079893 4.582043 2.986035 3.141445 0.000000 11 H 1.079748 5.303184 4.153511 2.303584 1.819940 12 H 4.006347 1.855973 3.152600 3.407131 4.528864 13 H 3.329497 4.017708 2.381618 4.507230 3.232765 14 H 3.114391 3.741283 3.137566 3.379991 3.593602 15 H 2.930525 3.243584 3.271829 3.127437 3.013497 16 H 3.390367 3.690967 4.425753 2.321019 3.985952 11 12 13 14 15 11 H 0.000000 12 H 4.572102 0.000000 13 H 3.548903 3.704054 0.000000 14 H 3.181680 2.611678 1.820183 0.000000 15 H 3.953231 3.734685 4.914861 4.694104 0.000000 16 H 4.132097 3.438385 5.591218 4.750236 1.816853 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 -1.305719 1.308828 -0.248831 2 6 0 -1.483081 0.110965 0.452902 3 6 0 -1.520686 -1.079718 -0.260659 4 6 0 1.614584 1.116492 0.214282 5 6 0 1.603431 -0.143417 -0.366828 6 6 0 1.177983 -1.326466 0.249433 7 1 0 -1.584963 2.160388 0.353441 8 1 0 -1.534446 0.103908 1.528549 9 1 0 1.729388 -0.180307 -1.435708 10 1 0 0.938827 -1.550408 1.278424 11 1 0 1.359408 -2.190158 -0.372641 12 1 0 -1.273685 1.425046 -1.321975 13 1 0 -2.114588 -1.820959 0.251666 14 1 0 -1.498791 -1.176877 -1.335475 15 1 0 1.446901 1.419655 1.236591 16 1 0 2.012879 1.889609 -0.424664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4319652 2.5615174 1.8438525 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 212.6252647070 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= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998716 0.001097 0.000083 0.050648 Ang= 5.81 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=4723442. 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) = -231.535686378 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0038 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 0.011218950 -0.049502246 0.006519932 2 6 -0.014973112 0.071153066 0.009894916 3 6 0.017102183 -0.028293113 -0.000849954 4 6 -0.008666272 0.024379815 -0.015381465 5 6 -0.020594375 -0.043996555 0.017354464 6 6 -0.014623614 0.021620610 -0.026261174 7 1 0.005304153 0.015874331 0.010669135 8 1 -0.008463976 0.002769437 -0.003285559 9 1 0.010652466 -0.001072514 0.003357202 10 1 -0.000488480 0.009754507 0.014541946 11 1 -0.002818620 -0.010379041 -0.004352058 12 1 0.005440513 -0.009355596 -0.003941473 13 1 0.021280058 0.005281513 -0.009182460 14 1 -0.000941456 -0.003670345 0.011881019 15 1 0.007299621 0.001157817 -0.014042145 16 1 -0.006728037 -0.005721685 0.003077674 ------------------------------------------------------------------- Cartesian Forces: Max 0.071153066 RMS 0.018416126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035090510 RMS 0.010100936 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 --- 0.00482 0.01023 0.01061 0.01767 0.02039 Eigenvalues --- 0.02134 0.02172 0.02202 0.02539 0.02889 Eigenvalues --- 0.03016 0.03210 0.03370 0.03850 0.06430 Eigenvalues --- 0.07095 0.09792 0.10313 0.10812 0.11030 Eigenvalues --- 0.11316 0.12076 0.13067 0.13603 0.15587 Eigenvalues --- 0.15960 0.16906 0.21488 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.42166 0.44092 Eigenvalues --- 0.46524 0.466891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D26 D12 D24 1 0.26651 0.25524 0.25184 0.23608 0.22621 D10 D30 D11 D9 D22 1 0.22292 0.22219 0.22208 0.21927 0.21494 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04258 -0.04258 0.00742 0.02039 2 R2 -0.64808 0.64808 -0.01339 0.01023 3 R3 0.00171 -0.00171 -0.01237 0.01061 4 R4 0.00142 -0.00142 0.00920 0.01767 5 R5 -0.04196 0.04196 0.00000 0.00482 6 R6 0.00000 0.00000 0.00551 0.02134 7 R7 0.64760 -0.64760 0.00285 0.02172 8 R8 -0.00171 0.00171 0.00472 0.02202 9 R9 -0.00142 0.00142 -0.00009 0.02539 10 R10 -0.03784 0.03784 -0.00294 0.02889 11 R11 -0.00142 0.00142 -0.00436 0.03016 12 R12 -0.00171 0.00171 -0.00551 0.03210 13 R13 0.03382 -0.03382 0.00134 0.03370 14 R14 0.00000 0.00000 -0.00296 0.03850 15 R15 0.00142 -0.00142 0.00912 0.06430 16 R16 0.00171 -0.00171 -0.01074 0.07095 17 A1 0.08788 -0.08788 0.00264 0.09792 18 A2 -0.00797 0.00797 -0.00046 0.10313 19 A3 -0.00489 0.00489 -0.00327 0.10812 20 A4 -0.02185 0.02185 -0.00175 0.11030 21 A5 0.00568 -0.00568 0.00624 0.11316 22 A6 -0.01054 0.01054 0.00007 0.12076 23 A7 -0.00662 0.00662 -0.01430 0.13067 24 A8 -0.00050 0.00050 -0.00756 0.13603 25 A9 0.00714 -0.00714 0.00022 0.15587 26 A10 -0.08006 0.08006 0.00099 0.15960 27 A11 0.02085 -0.02085 -0.00403 0.16906 28 A12 0.00455 -0.00455 0.03015 0.21488 29 A13 0.01663 -0.01663 0.00028 0.36029 30 A14 -0.00836 0.00836 -0.00664 0.36030 31 A15 0.00913 -0.00913 -0.00006 0.36030 32 A16 -0.08226 0.08226 -0.00564 0.36030 33 A17 0.00658 -0.00658 0.00057 0.36058 34 A18 0.02273 -0.02273 -0.00159 0.36058 35 A19 0.00382 -0.00382 -0.00019 0.36058 36 A20 -0.00522 0.00522 0.00019 0.36058 37 A21 0.01142 -0.01142 -0.00180 0.36369 38 A22 -0.00067 0.00067 -0.00203 0.36369 39 A23 -0.00187 0.00187 0.00049 0.42166 40 A24 0.00316 -0.00316 0.00633 0.44092 41 A25 0.08672 -0.08672 -0.00897 0.46524 42 A26 -0.00563 0.00563 0.00559 0.46689 43 A27 -0.02296 0.02296 0.000001000.00000 44 A28 -0.00904 0.00904 0.000001000.00000 45 A29 0.00535 -0.00535 0.000001000.00000 46 A30 -0.01320 0.01320 0.000001000.00000 47 D1 -0.08752 0.08752 0.000001000.00000 48 D2 -0.08679 0.08679 0.000001000.00000 49 D3 -0.05830 0.05830 0.000001000.00000 50 D4 -0.05758 0.05758 0.000001000.00000 51 D5 0.01050 -0.01050 0.000001000.00000 52 D6 0.01123 -0.01123 0.000001000.00000 53 D7 -0.00589 0.00589 0.000001000.00000 54 D8 -0.04022 0.04022 0.000001000.00000 55 D9 -0.08484 0.08484 0.000001000.00000 56 D10 0.08256 -0.08256 0.000001000.00000 57 D11 0.04823 -0.04823 0.000001000.00000 58 D12 0.00361 -0.00361 0.000001000.00000 59 D13 0.03369 -0.03369 0.000001000.00000 60 D14 -0.00064 0.00064 0.000001000.00000 61 D15 -0.04526 0.04526 0.000001000.00000 62 D16 -0.08316 0.08316 0.000001000.00000 63 D17 -0.05861 0.05861 0.000001000.00000 64 D18 0.01038 -0.01038 0.000001000.00000 65 D19 -0.08362 0.08362 0.000001000.00000 66 D20 -0.05907 0.05907 0.000001000.00000 67 D21 0.00992 -0.00992 0.000001000.00000 68 D22 0.00249 -0.00249 0.000001000.00000 69 D23 -0.03586 0.03586 0.000001000.00000 70 D24 -0.08393 0.08393 0.000001000.00000 71 D25 0.09033 -0.09033 0.000001000.00000 72 D26 0.05197 -0.05197 0.000001000.00000 73 D27 0.00390 -0.00390 0.000001000.00000 74 D28 0.04225 -0.04225 0.000001000.00000 75 D29 0.00389 -0.00389 0.000001000.00000 76 D30 -0.04418 0.04418 0.000001000.00000 77 D31 0.07284 -0.07284 0.000001000.00000 78 D32 0.07633 -0.07633 0.000001000.00000 79 D33 -0.01792 0.01792 0.000001000.00000 80 D34 -0.01443 0.01443 0.000001000.00000 81 D35 0.04855 -0.04855 0.000001000.00000 82 D36 0.05204 -0.05204 0.000001000.00000 83 D37 0.07623 -0.07623 0.000001000.00000 84 D38 -0.01416 0.01416 0.000001000.00000 85 D39 0.06054 -0.06054 0.000001000.00000 86 D40 0.07336 -0.07336 0.000001000.00000 87 D41 -0.01703 0.01703 0.000001000.00000 88 D42 0.05768 -0.05768 0.000001000.00000 RFO step: Lambda0=2.280386435D-02 Lambda=-2.32868614D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.102 Iteration 1 RMS(Cart)= 0.03952369 RMS(Int)= 0.00431841 Iteration 2 RMS(Cart)= 0.00642761 RMS(Int)= 0.00013928 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00013921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64478 -0.01457 0.00000 0.01137 0.01147 2.65625 R2 6.90767 -0.02356 0.00000 -0.24198 -0.24212 6.66555 R3 2.04043 -0.00164 0.00000 0.00032 0.00032 2.04075 R4 2.04070 -0.00932 0.00000 -0.00079 -0.00079 2.03991 R5 2.62414 0.01821 0.00000 -0.01167 -0.01153 2.61262 R6 2.03504 -0.00474 0.00000 -0.00062 -0.00062 2.03441 R7 7.28925 -0.03012 0.00000 0.16493 0.16488 7.45414 R8 2.03936 0.00052 0.00000 -0.00047 -0.00047 2.03889 R9 2.03981 -0.00766 0.00000 -0.00147 -0.00147 2.03834 R10 2.62201 -0.00770 0.00000 -0.01309 -0.01294 2.60907 R11 2.03980 -0.00826 0.00000 -0.00154 -0.00154 2.03826 R12 2.03933 -0.00202 0.00000 -0.00080 -0.00080 2.03853 R13 2.64588 0.00432 0.00000 0.01058 0.01067 2.65655 R14 2.03506 -0.00263 0.00000 -0.00035 -0.00035 2.03471 R15 2.04070 -0.00948 0.00000 -0.00081 -0.00081 2.03989 R16 2.04043 -0.00217 0.00000 0.00025 0.00025 2.04068 A1 0.92820 -0.01335 0.00000 0.02346 0.02370 0.95190 A2 1.94181 0.01874 0.00000 0.00494 0.00512 1.94692 A3 2.20698 -0.01264 0.00000 -0.00540 -0.00565 2.20133 A4 2.30267 0.00654 0.00000 -0.00636 -0.00671 2.29596 A5 1.76490 -0.00412 0.00000 -0.00058 -0.00047 1.76443 A6 2.06814 -0.00277 0.00000 -0.00420 -0.00425 2.06389 A7 2.07107 0.03509 0.00000 0.00610 0.00617 2.07724 A8 2.10885 -0.01817 0.00000 -0.00457 -0.00461 2.10424 A9 2.10174 -0.01697 0.00000 -0.00177 -0.00181 2.09994 A10 0.96005 -0.00610 0.00000 -0.02634 -0.02606 0.93399 A11 1.93896 0.01286 0.00000 0.01374 0.01358 1.95253 A12 2.19975 -0.01307 0.00000 -0.00321 -0.00349 2.19626 A13 2.46535 -0.00223 0.00000 0.00288 0.00279 2.46814 A14 1.72882 -0.00332 0.00000 -0.00466 -0.00462 1.72420 A15 2.00650 0.00331 0.00000 0.00362 0.00360 2.01010 A16 0.95807 -0.01508 0.00000 -0.03164 -0.03118 0.92689 A17 1.72162 -0.00160 0.00000 0.00092 0.00082 1.72244 A18 2.25878 0.00577 0.00000 0.00864 0.00833 2.26711 A19 2.27896 -0.01209 0.00000 -0.00364 -0.00392 2.27503 A20 1.98834 0.01229 0.00000 0.00265 0.00269 1.99103 A21 2.00080 0.00101 0.00000 0.00479 0.00477 2.00557 A22 2.19611 0.02598 0.00000 0.00252 0.00274 2.19885 A23 2.03293 -0.01237 0.00000 -0.00186 -0.00195 2.03098 A24 2.03025 -0.01299 0.00000 -0.00056 -0.00067 2.02958 A25 1.08977 -0.00875 0.00000 0.02423 0.02440 1.11417 A26 1.70007 -0.00361 0.00000 -0.00276 -0.00254 1.69753 A27 2.22978 0.00664 0.00000 -0.00580 -0.00614 2.22364 A28 2.29416 -0.01189 0.00000 -0.00877 -0.00898 2.28518 A29 1.95114 0.01144 0.00000 0.00713 0.00720 1.95834 A30 2.00458 0.00100 0.00000 -0.00357 -0.00366 2.00091 D1 -1.21867 0.00707 0.00000 -0.01901 -0.01898 -1.23765 D2 1.86394 0.00560 0.00000 -0.02373 -0.02363 1.84031 D3 2.84460 0.00990 0.00000 -0.00600 -0.00615 2.83845 D4 -0.35598 0.00844 0.00000 -0.01072 -0.01080 -0.36677 D5 0.09595 0.00001 0.00000 0.00782 0.00778 0.10373 D6 -3.10462 -0.00146 0.00000 0.00310 0.00313 -3.10149 D7 -3.02768 -0.00331 0.00000 -0.00271 -0.00274 -3.03042 D8 -0.70218 -0.01235 0.00000 -0.01890 -0.01885 -0.72103 D9 1.55892 -0.00949 0.00000 -0.03203 -0.03197 1.52695 D10 -1.52060 0.00815 0.00000 0.03240 0.03232 -1.48827 D11 0.80491 -0.00089 0.00000 0.01621 0.01621 0.82112 D12 3.06600 0.00197 0.00000 0.00308 0.00309 3.06910 D13 1.02964 0.00539 0.00000 0.01148 0.01137 1.04102 D14 -2.92804 -0.00365 0.00000 -0.00471 -0.00474 -2.93278 D15 -0.66694 -0.00079 0.00000 -0.01783 -0.01786 -0.68480 D16 1.21038 0.00118 0.00000 -0.03089 -0.03074 1.17964 D17 -2.65337 -0.00830 0.00000 -0.03030 -0.03018 -2.68355 D18 -0.08522 -0.00006 0.00000 -0.00154 -0.00157 -0.08679 D19 -1.87247 0.00268 0.00000 -0.02609 -0.02601 -1.89848 D20 0.54696 -0.00679 0.00000 -0.02550 -0.02545 0.52151 D21 3.11511 0.00145 0.00000 0.00326 0.00317 3.11827 D22 3.00796 0.00804 0.00000 0.00677 0.00681 3.01477 D23 0.66544 0.01543 0.00000 -0.00263 -0.00284 0.66260 D24 -1.64057 0.01034 0.00000 -0.01965 -0.01969 -1.66025 D25 1.60841 -0.00934 0.00000 0.02057 0.02063 1.62904 D26 -0.73410 -0.00194 0.00000 0.01117 0.01098 -0.72312 D27 -3.04011 -0.00704 0.00000 -0.00585 -0.00586 -3.04598 D28 -1.04125 -0.00390 0.00000 0.01535 0.01555 -1.02570 D29 2.89942 0.00349 0.00000 0.00594 0.00590 2.90533 D30 0.59341 -0.00160 0.00000 -0.01107 -0.01094 0.58247 D31 -1.03743 0.00500 0.00000 0.02905 0.02905 -1.00838 D32 1.86133 0.00584 0.00000 0.02943 0.02948 1.89082 D33 0.16490 -0.00256 0.00000 -0.00307 -0.00296 0.16194 D34 3.06366 -0.00171 0.00000 -0.00269 -0.00253 3.06114 D35 3.10776 0.00588 0.00000 0.02241 0.02224 3.13000 D36 -0.27666 0.00672 0.00000 0.02279 0.02268 -0.25398 D37 1.10745 -0.00552 0.00000 0.02016 0.02015 1.12761 D38 -0.19319 0.00000 0.00000 -0.00815 -0.00804 -0.20123 D39 -3.04022 -0.00339 0.00000 0.01442 0.01459 -3.02563 D40 -1.79164 -0.00643 0.00000 0.01995 0.01987 -1.77177 D41 -3.09228 -0.00091 0.00000 -0.00837 -0.00831 -3.10060 D42 0.34388 -0.00430 0.00000 0.01421 0.01431 0.35819 Item Value Threshold Converged? Maximum Force 0.035091 0.000450 NO RMS Force 0.010101 0.000300 NO Maximum Displacement 0.146108 0.001800 NO RMS Displacement 0.044250 0.001200 NO Predicted change in Energy=-1.303541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692257 -0.228612 0.548476 2 6 0 -1.212857 -1.176908 -0.371685 3 6 0 -0.864191 -0.760891 -1.643208 4 6 0 0.982549 0.166090 1.716823 5 6 0 1.399413 0.459508 0.433717 6 6 0 1.636868 -0.472941 -0.591165 7 1 0 -2.202941 -0.700546 1.374737 8 1 0 -1.062827 -2.200746 -0.074635 9 1 0 1.332883 1.491398 0.133530 10 1 0 1.711559 -1.549485 -0.564464 11 1 0 2.064825 -0.013535 -1.469765 12 1 0 -1.907676 0.808358 0.339777 13 1 0 -0.952080 -1.557911 -2.365104 14 1 0 -0.993680 0.233751 -2.039939 15 1 0 0.889523 -0.782852 2.221037 16 1 0 0.870887 1.030919 2.351870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405627 0.000000 3 C 2.402601 1.382537 0.000000 4 C 2.945406 3.314410 3.944560 0.000000 5 C 3.169401 3.185982 3.305585 1.380663 0.000000 6 C 3.527259 2.943582 2.728554 2.482600 1.405784 7 H 1.079920 2.063292 3.302102 3.318950 3.899769 8 H 2.161889 1.076565 2.138471 3.604830 3.660328 9 H 3.504581 3.722350 3.613411 2.094275 1.076725 10 H 3.816976 2.954350 2.901733 2.946001 2.264917 11 H 4.270272 3.647248 3.027831 3.370153 2.071180 12 H 1.079475 2.220412 2.735622 3.265297 3.326764 13 H 3.286921 2.046189 1.078934 4.834987 4.175272 14 H 2.720603 2.195693 1.078646 4.245388 3.449179 15 H 3.125737 3.361173 4.243628 1.078600 2.235611 16 H 3.377626 4.078510 4.709748 1.078741 2.070064 6 7 8 9 10 6 C 0.000000 7 H 4.319804 0.000000 8 H 3.246609 2.377213 0.000000 9 H 2.115707 4.341343 4.406210 0.000000 10 H 1.079462 4.450225 2.891590 3.142858 0.000000 11 H 1.079879 5.174650 4.063557 2.317567 1.817557 12 H 3.882289 1.853406 3.152810 3.318178 4.413154 13 H 3.320644 4.035609 2.381544 4.556591 3.215175 14 H 3.085149 3.741020 3.129533 3.423235 3.560235 15 H 2.926269 3.207231 3.330496 3.118728 3.003745 16 H 3.392607 3.660762 4.480049 2.312253 3.983744 11 12 13 14 15 11 H 0.000000 12 H 4.441927 0.000000 13 H 3.505488 3.718706 0.000000 14 H 3.121010 2.613161 1.821405 0.000000 15 H 3.949077 3.727654 5.002490 4.768213 0.000000 16 H 4.137786 3.437799 5.681118 4.837363 1.818579 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 -1.122729 1.390146 -0.252993 2 6 0 -1.464458 0.221342 0.449079 3 6 0 -1.654581 -0.952848 -0.255576 4 6 0 1.755053 0.973609 0.216352 5 6 0 1.577084 -0.266267 -0.364394 6 6 0 0.991627 -1.388494 0.247221 7 1 0 -1.295582 2.274902 0.341612 8 1 0 -1.519663 0.224936 1.524222 9 1 0 1.701895 -0.316284 -1.432690 10 1 0 0.729089 -1.576023 1.277340 11 1 0 1.067646 -2.273816 -0.366429 12 1 0 -1.074977 1.496980 -1.326106 13 1 0 -2.320376 -1.627564 0.259764 14 1 0 -1.639187 -1.054543 -1.329306 15 1 0 1.622458 1.291531 1.238468 16 1 0 2.236715 1.694952 -0.425013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5047374 2.5716750 1.8602036 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 213.2473469900 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= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998812 0.001422 0.000518 0.048697 Ang= 5.59 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=4723418. 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) = -231.536939414 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0037 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 0.009274004 -0.051401565 0.004326190 2 6 -0.018270558 0.070638902 0.018407330 3 6 0.018472674 -0.024231121 -0.000740344 4 6 -0.012633280 0.021762133 -0.013878409 5 6 -0.017466781 -0.043829675 0.007889413 6 6 -0.010782833 0.022843139 -0.024724669 7 1 0.005747262 0.014932629 0.009450271 8 1 -0.008449390 0.002459549 -0.002807249 9 1 0.010634456 -0.001067237 0.002388899 10 1 0.000095108 0.009452899 0.014237790 11 1 -0.002513541 -0.009539758 -0.003217446 12 1 0.005198610 -0.008870574 -0.004066596 13 1 0.020912366 0.005126276 -0.008719709 14 1 -0.000978413 -0.003375265 0.011079701 15 1 0.006844756 0.000863383 -0.013354808 16 1 -0.006084441 -0.005763714 0.003729638 ------------------------------------------------------------------- Cartesian Forces: Max 0.070638902 RMS 0.018119552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032582341 RMS 0.009841538 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 --- 0.00484 0.01036 0.01088 0.01718 0.02114 Eigenvalues --- 0.02171 0.02201 0.02239 0.02442 0.02887 Eigenvalues --- 0.03037 0.03151 0.03448 0.03888 0.06405 Eigenvalues --- 0.07104 0.09669 0.10392 0.10804 0.11021 Eigenvalues --- 0.11288 0.12079 0.13190 0.13617 0.15592 Eigenvalues --- 0.15955 0.16966 0.21435 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36058 0.36058 0.36058 Eigenvalues --- 0.36060 0.36369 0.36370 0.42076 0.44108 Eigenvalues --- 0.46526 0.467031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D26 D24 D12 1 0.27214 0.26055 0.25696 0.23086 0.23011 D30 D22 D10 D11 D23 1 0.22708 0.21928 0.21672 0.21617 0.21568 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04210 -0.04210 0.01473 0.02114 2 R2 -0.64722 0.64722 -0.00486 0.01036 3 R3 0.00171 -0.00171 -0.01642 0.01088 4 R4 0.00145 -0.00145 0.00900 0.01718 5 R5 -0.04171 0.04171 -0.00009 0.00484 6 R6 0.00002 -0.00002 0.00342 0.02171 7 R7 0.64715 -0.64715 0.00340 0.02201 8 R8 -0.00171 0.00171 -0.00620 0.02239 9 R9 -0.00139 0.00139 -0.00032 0.02442 10 R10 -0.03791 0.03791 -0.00432 0.02887 11 R11 -0.00139 0.00139 0.00402 0.03037 12 R12 -0.00170 0.00170 0.00406 0.03151 13 R13 0.03320 -0.03320 0.00291 0.03448 14 R14 0.00001 -0.00001 -0.00164 0.03888 15 R15 0.00145 -0.00145 0.00822 0.06405 16 R16 0.00171 -0.00171 -0.01050 0.07104 17 A1 0.09136 -0.09136 0.00246 0.09669 18 A2 -0.00702 0.00702 0.00027 0.10392 19 A3 -0.00618 0.00618 -0.00225 0.10804 20 A4 -0.02308 0.02308 -0.00183 0.11021 21 A5 0.00623 -0.00623 0.00601 0.11288 22 A6 -0.01194 0.01194 0.00118 0.12079 23 A7 -0.00899 0.00899 -0.01396 0.13190 24 A8 0.00077 -0.00077 -0.00696 0.13617 25 A9 0.00832 -0.00832 0.00024 0.15592 26 A10 -0.07784 0.07784 0.00104 0.15955 27 A11 0.02030 -0.02030 -0.00338 0.16966 28 A12 0.00350 -0.00350 0.02847 0.21435 29 A13 0.01490 -0.01490 0.00008 0.36029 30 A14 -0.00782 0.00782 -0.00148 0.36030 31 A15 0.00897 -0.00897 0.00019 0.36030 32 A16 -0.07884 0.07884 -0.00810 0.36032 33 A17 0.00596 -0.00596 -0.00085 0.36058 34 A18 0.02304 -0.02304 -0.00124 0.36058 35 A19 0.00171 -0.00171 -0.00029 0.36058 36 A20 -0.00507 0.00507 -0.00036 0.36060 37 A21 0.01143 -0.01143 -0.00004 0.36369 38 A22 -0.00399 0.00399 -0.00251 0.36370 39 A23 0.00029 -0.00029 0.00004 0.42076 40 A24 0.00500 -0.00500 0.01078 0.44108 41 A25 0.08854 -0.08854 -0.00701 0.46526 42 A26 -0.00404 0.00404 0.00628 0.46703 43 A27 -0.02358 0.02358 0.000001000.00000 44 A28 -0.01115 0.01115 0.000001000.00000 45 A29 0.00536 -0.00536 0.000001000.00000 46 A30 -0.01353 0.01353 0.000001000.00000 47 D1 -0.08939 0.08939 0.000001000.00000 48 D2 -0.08724 0.08724 0.000001000.00000 49 D3 -0.06199 0.06199 0.000001000.00000 50 D4 -0.05984 0.05984 0.000001000.00000 51 D5 0.00940 -0.00940 0.000001000.00000 52 D6 0.01155 -0.01155 0.000001000.00000 53 D7 -0.00719 0.00719 0.000001000.00000 54 D8 -0.04211 0.04211 0.000001000.00000 55 D9 -0.08487 0.08487 0.000001000.00000 56 D10 0.08200 -0.08200 0.000001000.00000 57 D11 0.04708 -0.04708 0.000001000.00000 58 D12 0.00432 -0.00432 0.000001000.00000 59 D13 0.03142 -0.03142 0.000001000.00000 60 D14 -0.00351 0.00351 0.000001000.00000 61 D15 -0.04626 0.04626 0.000001000.00000 62 D16 -0.08187 0.08187 0.000001000.00000 63 D17 -0.05835 0.05835 0.000001000.00000 64 D18 0.01108 -0.01108 0.000001000.00000 65 D19 -0.08373 0.08373 0.000001000.00000 66 D20 -0.06022 0.06022 0.000001000.00000 67 D21 0.00922 -0.00922 0.000001000.00000 68 D22 0.00414 -0.00414 0.000001000.00000 69 D23 -0.03451 0.03451 0.000001000.00000 70 D24 -0.08374 0.08374 0.000001000.00000 71 D25 0.09066 -0.09066 0.000001000.00000 72 D26 0.05200 -0.05200 0.000001000.00000 73 D27 0.00277 -0.00277 0.000001000.00000 74 D28 0.04555 -0.04555 0.000001000.00000 75 D29 0.00690 -0.00690 0.000001000.00000 76 D30 -0.04233 0.04233 0.000001000.00000 77 D31 0.07002 -0.07002 0.000001000.00000 78 D32 0.07726 -0.07726 0.000001000.00000 79 D33 -0.01928 0.01928 0.000001000.00000 80 D34 -0.01204 0.01204 0.000001000.00000 81 D35 0.04180 -0.04180 0.000001000.00000 82 D36 0.04904 -0.04904 0.000001000.00000 83 D37 0.08001 -0.08001 0.000001000.00000 84 D38 -0.01175 0.01175 0.000001000.00000 85 D39 0.06710 -0.06710 0.000001000.00000 86 D40 0.07335 -0.07335 0.000001000.00000 87 D41 -0.01841 0.01841 0.000001000.00000 88 D42 0.06044 -0.06044 0.000001000.00000 RFO step: Lambda0=2.869662405D-02 Lambda=-2.17481471D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.157 Iteration 1 RMS(Cart)= 0.03796633 RMS(Int)= 0.00579750 Iteration 2 RMS(Cart)= 0.00872835 RMS(Int)= 0.00014527 Iteration 3 RMS(Cart)= 0.00001197 RMS(Int)= 0.00014504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65625 -0.02056 0.00000 0.00865 0.00868 2.66493 R2 6.66555 -0.01889 0.00000 -0.25651 -0.25661 6.40895 R3 2.04075 -0.00201 0.00000 0.00008 0.00008 2.04083 R4 2.03991 -0.00877 0.00000 -0.00131 -0.00131 2.03860 R5 2.61262 0.02137 0.00000 -0.00984 -0.00970 2.60291 R6 2.03441 -0.00429 0.00000 -0.00082 -0.00082 2.03359 R7 7.45414 -0.03245 0.00000 0.14065 0.14062 7.59476 R8 2.03889 0.00034 0.00000 -0.00051 -0.00051 2.03838 R9 2.03834 -0.00707 0.00000 -0.00185 -0.00185 2.03650 R10 2.60907 -0.00139 0.00000 -0.01248 -0.01234 2.59673 R11 2.03826 -0.00759 0.00000 -0.00196 -0.00196 2.03629 R12 2.03853 -0.00180 0.00000 -0.00091 -0.00091 2.03762 R13 2.65655 -0.00001 0.00000 0.00947 0.00950 2.66605 R14 2.03471 -0.00235 0.00000 -0.00045 -0.00045 2.03426 R15 2.03989 -0.00907 0.00000 -0.00139 -0.00139 2.03850 R16 2.04068 -0.00244 0.00000 0.00001 0.00001 2.04068 A1 0.95190 -0.01219 0.00000 0.02208 0.02225 0.97415 A2 1.94692 0.01763 0.00000 0.00901 0.00924 1.95617 A3 2.20133 -0.01208 0.00000 -0.00771 -0.00793 2.19340 A4 2.29596 0.00695 0.00000 -0.00608 -0.00647 2.28949 A5 1.76443 -0.00500 0.00000 -0.00197 -0.00185 1.76258 A6 2.06389 -0.00227 0.00000 -0.00495 -0.00504 2.05886 A7 2.07724 0.03258 0.00000 0.00881 0.00882 2.08606 A8 2.10424 -0.01696 0.00000 -0.00609 -0.00610 2.09814 A9 2.09994 -0.01568 0.00000 -0.00311 -0.00313 2.09681 A10 0.93399 -0.00606 0.00000 -0.02530 -0.02506 0.90892 A11 1.95253 0.01202 0.00000 0.01635 0.01614 1.96867 A12 2.19626 -0.01233 0.00000 -0.00553 -0.00580 2.19046 A13 2.46814 -0.00284 0.00000 0.00079 0.00078 2.46892 A14 1.72420 -0.00257 0.00000 -0.00540 -0.00540 1.71880 A15 2.01010 0.00320 0.00000 0.00401 0.00396 2.01406 A16 0.92689 -0.01359 0.00000 -0.03273 -0.03226 0.89462 A17 1.72244 -0.00129 0.00000 0.00013 -0.00005 1.72239 A18 2.26711 0.00471 0.00000 0.00954 0.00929 2.27640 A19 2.27503 -0.01186 0.00000 -0.00688 -0.00717 2.26786 A20 1.99103 0.01179 0.00000 0.00483 0.00489 1.99591 A21 2.00557 0.00096 0.00000 0.00528 0.00526 2.01083 A22 2.19885 0.02430 0.00000 0.00251 0.00275 2.20160 A23 2.03098 -0.01135 0.00000 -0.00141 -0.00150 2.02947 A24 2.02958 -0.01229 0.00000 -0.00074 -0.00088 2.02870 A25 1.11417 -0.00926 0.00000 0.02232 0.02239 1.13656 A26 1.69753 -0.00380 0.00000 -0.00246 -0.00211 1.69542 A27 2.22364 0.00779 0.00000 -0.00423 -0.00458 2.21905 A28 2.28518 -0.01133 0.00000 -0.01250 -0.01269 2.27249 A29 1.95834 0.01095 0.00000 0.00963 0.00968 1.96803 A30 2.00091 0.00096 0.00000 -0.00319 -0.00330 1.99762 D1 -1.23765 0.00847 0.00000 -0.01387 -0.01382 -1.25147 D2 1.84031 0.00684 0.00000 -0.02098 -0.02087 1.81944 D3 2.83845 0.00997 0.00000 -0.00027 -0.00042 2.83803 D4 -0.36677 0.00834 0.00000 -0.00739 -0.00748 -0.37425 D5 0.10373 0.00053 0.00000 0.01028 0.01022 0.11395 D6 -3.10149 -0.00110 0.00000 0.00317 0.00316 -3.09833 D7 -3.03042 -0.00345 0.00000 -0.00407 -0.00412 -3.03454 D8 -0.72103 -0.01182 0.00000 -0.02320 -0.02320 -0.74423 D9 1.52695 -0.00845 0.00000 -0.03388 -0.03384 1.49311 D10 -1.48827 0.00728 0.00000 0.03419 0.03411 -1.45417 D11 0.82112 -0.00110 0.00000 0.01506 0.01502 0.83614 D12 3.06910 0.00228 0.00000 0.00438 0.00439 3.07348 D13 1.04102 0.00457 0.00000 0.01051 0.01043 1.05145 D14 -2.93278 -0.00380 0.00000 -0.00862 -0.00865 -2.94143 D15 -0.68480 -0.00042 0.00000 -0.01930 -0.01929 -0.70408 D16 1.17964 0.00210 0.00000 -0.03266 -0.03253 1.14712 D17 -2.68355 -0.00806 0.00000 -0.03661 -0.03654 -2.72010 D18 -0.08679 -0.00017 0.00000 -0.00459 -0.00463 -0.09142 D19 -1.89848 0.00378 0.00000 -0.02545 -0.02536 -1.92384 D20 0.52151 -0.00638 0.00000 -0.02940 -0.02938 0.49213 D21 3.11827 0.00151 0.00000 0.00262 0.00253 3.12080 D22 3.01477 0.00723 0.00000 0.01019 0.01025 3.02502 D23 0.66260 0.01497 0.00000 0.00231 0.00206 0.66466 D24 -1.66025 0.01039 0.00000 -0.01596 -0.01602 -1.67627 D25 1.62904 -0.00965 0.00000 0.01595 0.01606 1.64510 D26 -0.72312 -0.00190 0.00000 0.00808 0.00786 -0.71526 D27 -3.04598 -0.00648 0.00000 -0.01019 -0.01021 -3.05619 D28 -1.02570 -0.00437 0.00000 0.01730 0.01755 -1.00815 D29 2.90533 0.00338 0.00000 0.00943 0.00936 2.91468 D30 0.58247 -0.00120 0.00000 -0.00884 -0.00872 0.57375 D31 -1.00838 0.00253 0.00000 0.03022 0.03029 -0.97810 D32 1.89082 0.00365 0.00000 0.03186 0.03196 1.92277 D33 0.16194 -0.00266 0.00000 -0.00207 -0.00189 0.16005 D34 3.06114 -0.00154 0.00000 -0.00043 -0.00021 3.06092 D35 3.13000 0.00439 0.00000 0.02274 0.02261 -3.13057 D36 -0.25398 0.00552 0.00000 0.02438 0.02428 -0.22970 D37 1.12761 -0.00705 0.00000 0.01870 0.01869 1.14630 D38 -0.20123 -0.00010 0.00000 -0.00923 -0.00907 -0.21030 D39 -3.02563 -0.00342 0.00000 0.01469 0.01484 -3.01079 D40 -1.77177 -0.00828 0.00000 0.01714 0.01710 -1.75467 D41 -3.10060 -0.00133 0.00000 -0.01079 -0.01066 -3.11126 D42 0.35819 -0.00466 0.00000 0.01313 0.01325 0.37143 Item Value Threshold Converged? Maximum Force 0.032582 0.000450 NO RMS Force 0.009842 0.000300 NO Maximum Displacement 0.158677 0.001800 NO RMS Displacement 0.044908 0.001200 NO Predicted change in Energy=-1.101462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629559 -0.224240 0.535920 2 6 0 -1.189642 -1.179652 -0.403431 3 6 0 -0.868165 -0.777411 -1.680964 4 6 0 0.993384 0.176204 1.750855 5 6 0 1.368360 0.463644 0.460502 6 6 0 1.564498 -0.472000 -0.577038 7 1 0 -2.126536 -0.682120 1.378341 8 1 0 -1.043531 -2.203640 -0.106522 9 1 0 1.302577 1.496358 0.163860 10 1 0 1.636243 -1.547711 -0.540258 11 1 0 1.980857 -0.026400 -1.468236 12 1 0 -1.840312 0.812882 0.326803 13 1 0 -0.949994 -1.574473 -2.403127 14 1 0 -0.995561 0.217714 -2.074489 15 1 0 0.909098 -0.774375 2.251288 16 1 0 0.888283 1.040820 2.386494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410220 0.000000 3 C 2.408380 1.377402 0.000000 4 C 2.918262 3.353342 4.018971 0.000000 5 C 3.076749 3.160724 3.335886 1.374133 0.000000 6 C 3.391469 2.848894 2.688824 2.483028 1.410812 7 H 1.079961 2.073650 3.309370 3.257206 3.790713 8 H 2.161987 1.076130 2.131608 3.641776 3.640486 9 H 3.419986 3.700541 3.644931 2.087333 1.076486 10 H 3.684453 2.853036 2.857732 2.938426 2.262483 11 H 4.134112 3.537776 2.954013 3.373233 2.082144 12 H 1.078781 2.219641 2.739567 3.234675 3.230390 13 H 3.304985 2.052339 1.078667 4.908885 4.210588 14 H 2.722408 2.186946 1.077667 4.311715 3.474879 15 H 3.112863 3.408298 4.315238 1.077561 2.224978 16 H 3.371132 4.126979 4.789080 1.078260 2.067136 6 7 8 9 10 6 C 0.000000 7 H 4.182272 0.000000 8 H 3.165719 2.385947 0.000000 9 H 2.119426 4.240230 4.389455 0.000000 10 H 1.078728 4.311471 2.792769 3.142208 0.000000 11 H 1.079882 5.040203 3.967563 2.332937 1.815017 12 H 3.749745 1.850051 3.149926 3.220473 4.290761 13 H 3.297380 4.059562 2.383064 4.592766 3.187416 14 H 3.044990 3.743106 3.120601 3.453487 3.520935 15 H 2.918975 3.160003 3.378583 3.109407 2.986556 16 H 3.395352 3.615803 4.524771 2.306351 3.978167 11 12 13 14 15 11 H 0.000000 12 H 4.304404 0.000000 13 H 3.443899 3.734252 0.000000 14 H 3.047326 2.614198 1.822639 0.000000 15 H 3.942460 3.712450 5.075427 4.829525 0.000000 16 H 4.146278 3.426298 5.758427 4.911897 1.820343 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 -0.943730 1.439842 -0.257155 2 6 0 -1.437323 0.319850 0.443347 3 6 0 -1.763960 -0.824549 -0.250119 4 6 0 1.869707 0.827524 0.218128 5 6 0 1.539455 -0.373797 -0.361529 6 6 0 0.811158 -1.418393 0.245755 7 1 0 -1.010008 2.345664 0.327147 8 1 0 -1.496605 0.336061 1.517720 9 1 0 1.663359 -0.438011 -1.428931 10 1 0 0.534370 -1.565827 1.277891 11 1 0 0.784663 -2.314310 -0.356555 12 1 0 -0.881293 1.533388 -1.330057 13 1 0 -2.486100 -1.435569 0.268233 14 1 0 -1.753079 -0.931153 -1.322445 15 1 0 1.770019 1.152867 1.240552 16 1 0 2.422829 1.494032 -0.424108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6286203 2.5816132 1.8843504 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 214.1933083342 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= 1.21D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998990 0.001922 0.000669 0.044883 Ang= 5.15 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=4723416. 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) = -231.537910948 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0036 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 0.005986809 -0.052409853 0.002238334 2 6 -0.021238944 0.068700898 0.026849480 3 6 0.019941437 -0.019771438 -0.000249078 4 6 -0.015996524 0.018926824 -0.012534922 5 6 -0.014682236 -0.042524057 -0.001102036 6 6 -0.006036455 0.023319097 -0.023865144 7 1 0.005925280 0.013632658 0.007880320 8 1 -0.008285417 0.001989581 -0.002360100 9 1 0.010381399 -0.000981299 0.001465296 10 1 0.000794319 0.008936099 0.013677872 11 1 -0.001766499 -0.008572445 -0.001919671 12 1 0.004890414 -0.008071800 -0.004056072 13 1 0.020146315 0.004974193 -0.007893785 14 1 -0.001098306 -0.002952276 0.010038549 15 1 0.006281194 0.000523696 -0.012390843 16 1 -0.005242786 -0.005719878 0.004221801 ------------------------------------------------------------------- Cartesian Forces: Max 0.068700898 RMS 0.017803657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034448183 RMS 0.009573219 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 LST/QST climbing along tangent vector Eigenvalues --- 0.00486 0.01036 0.01258 0.01683 0.02170 Eigenvalues --- 0.02201 0.02259 0.02335 0.02356 0.02825 Eigenvalues --- 0.02993 0.03191 0.03528 0.03937 0.06374 Eigenvalues --- 0.07118 0.09540 0.10404 0.10827 0.11038 Eigenvalues --- 0.11262 0.12073 0.13342 0.13663 0.15602 Eigenvalues --- 0.15947 0.17044 0.21367 0.36029 0.36030 Eigenvalues --- 0.36030 0.36034 0.36058 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.36371 0.41920 0.44150 Eigenvalues --- 0.46528 0.467281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D26 D24 D30 1 0.27741 0.26530 0.26159 0.23543 0.23211 D12 D22 D28 D23 D29 1 0.22412 0.22332 0.22000 0.21960 0.21629 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04150 0.04150 -0.02271 0.02259 2 R2 -0.64410 -0.64410 -0.00040 0.01036 3 R3 0.00173 0.00173 -0.01468 0.01258 4 R4 0.00154 0.00154 0.00951 0.01683 5 R5 -0.04123 -0.04123 -0.00346 0.02170 6 R6 0.00006 0.00006 0.00393 0.02201 7 R7 0.64800 0.64800 -0.00016 0.00486 8 R8 -0.00171 -0.00171 0.00400 0.02335 9 R9 -0.00132 -0.00132 -0.00443 0.02356 10 R10 -0.03784 -0.03784 -0.00443 0.02825 11 R11 -0.00131 -0.00131 -0.00450 0.02993 12 R12 -0.00168 -0.00168 -0.00191 0.03191 13 R13 0.03246 0.03246 0.00325 0.03528 14 R14 0.00003 0.00003 -0.00047 0.03937 15 R15 0.00154 0.00154 0.00710 0.06374 16 R16 0.00174 0.00174 -0.00992 0.07118 17 A1 0.09502 0.09502 0.00247 0.09540 18 A2 -0.00631 -0.00631 0.00031 0.10404 19 A3 -0.00722 -0.00722 -0.00150 0.10827 20 A4 -0.02480 -0.02480 -0.00119 0.11038 21 A5 0.00709 0.00709 0.00555 0.11262 22 A6 -0.01331 -0.01331 0.00213 0.12073 23 A7 -0.01148 -0.01148 -0.01358 0.13342 24 A8 0.00218 0.00218 -0.00578 0.13663 25 A9 0.00951 0.00951 0.00056 0.15602 26 A10 -0.07551 -0.07551 0.00104 0.15947 27 A11 0.01901 0.01901 -0.00292 0.17044 28 A12 0.00277 0.00277 0.02617 0.21367 29 A13 0.01376 0.01376 0.00023 0.36029 30 A14 -0.00746 -0.00746 -0.00150 0.36030 31 A15 0.00887 0.00887 0.00001 0.36030 32 A16 -0.07524 -0.07524 -0.00736 0.36034 33 A17 0.00496 0.00496 -0.00109 0.36058 34 A18 0.02362 0.02362 -0.00113 0.36058 35 A19 -0.00017 -0.00017 0.00016 0.36058 36 A20 -0.00486 -0.00486 -0.00011 0.36061 37 A21 0.01136 0.01136 -0.00008 0.36369 38 A22 -0.00705 -0.00705 -0.00220 0.36371 39 A23 0.00244 0.00244 -0.00072 0.41920 40 A24 0.00656 0.00656 0.01472 0.44150 41 A25 0.09052 0.09052 -0.00506 0.46528 42 A26 -0.00182 -0.00182 0.00709 0.46728 43 A27 -0.02472 -0.02472 0.000001000.00000 44 A28 -0.01294 -0.01294 0.000001000.00000 45 A29 0.00485 0.00485 0.000001000.00000 46 A30 -0.01392 -0.01392 0.000001000.00000 47 D1 -0.09181 -0.09181 0.000001000.00000 48 D2 -0.08800 -0.08800 0.000001000.00000 49 D3 -0.06637 -0.06637 0.000001000.00000 50 D4 -0.06256 -0.06256 0.000001000.00000 51 D5 0.00798 0.00798 0.000001000.00000 52 D6 0.01179 0.01179 0.000001000.00000 53 D7 -0.00847 -0.00847 0.000001000.00000 54 D8 -0.04385 -0.04385 0.000001000.00000 55 D9 -0.08484 -0.08484 0.000001000.00000 56 D10 0.08127 0.08127 0.000001000.00000 57 D11 0.04589 0.04589 0.000001000.00000 58 D12 0.00490 0.00490 0.000001000.00000 59 D13 0.02932 0.02932 0.000001000.00000 60 D14 -0.00606 -0.00606 0.000001000.00000 61 D15 -0.04705 -0.04705 0.000001000.00000 62 D16 -0.08050 -0.08050 0.000001000.00000 63 D17 -0.05754 -0.05754 0.000001000.00000 64 D18 0.01191 0.01191 0.000001000.00000 65 D19 -0.08401 -0.08401 0.000001000.00000 66 D20 -0.06105 -0.06105 0.000001000.00000 67 D21 0.00840 0.00840 0.000001000.00000 68 D22 0.00563 0.00563 0.000001000.00000 69 D23 -0.03379 -0.03379 0.000001000.00000 70 D24 -0.08398 -0.08398 0.000001000.00000 71 D25 0.09149 0.09149 0.000001000.00000 72 D26 0.05206 0.05206 0.000001000.00000 73 D27 0.00187 0.00187 0.000001000.00000 74 D28 0.04895 0.04895 0.000001000.00000 75 D29 0.00952 0.00952 0.000001000.00000 76 D30 -0.04066 -0.04066 0.000001000.00000 77 D31 0.06753 0.06753 0.000001000.00000 78 D32 0.07840 0.07840 0.000001000.00000 79 D33 -0.02049 -0.02049 0.000001000.00000 80 D34 -0.00962 -0.00962 0.000001000.00000 81 D35 0.03510 0.03510 0.000001000.00000 82 D36 0.04597 0.04597 0.000001000.00000 83 D37 0.08427 0.08427 0.000001000.00000 84 D38 -0.00900 -0.00900 0.000001000.00000 85 D39 0.07381 0.07381 0.000001000.00000 86 D40 0.07390 0.07390 0.000001000.00000 87 D41 -0.01937 -0.01937 0.000001000.00000 88 D42 0.06345 0.06345 0.000001000.00000 RFO step: Lambda0=3.666514211D-02 Lambda=-1.91662275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.187 Iteration 1 RMS(Cart)= 0.03721328 RMS(Int)= 0.00616059 Iteration 2 RMS(Cart)= 0.00928660 RMS(Int)= 0.00015596 Iteration 3 RMS(Cart)= 0.00001343 RMS(Int)= 0.00015567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66493 -0.02636 0.00000 0.00613 0.00612 2.67105 R2 6.40895 -0.01269 0.00000 -0.26017 -0.26020 6.14875 R3 2.04083 -0.00236 0.00000 -0.00012 -0.00012 2.04071 R4 2.03860 -0.00793 0.00000 -0.00139 -0.00139 2.03721 R5 2.60291 0.02405 0.00000 -0.00834 -0.00818 2.59473 R6 2.03359 -0.00367 0.00000 -0.00079 -0.00079 2.03280 R7 7.59476 -0.03445 0.00000 0.13368 0.13361 7.72836 R8 2.03838 0.00008 0.00000 -0.00060 -0.00060 2.03778 R9 2.03650 -0.00626 0.00000 -0.00189 -0.00189 2.03461 R10 2.59673 0.00447 0.00000 -0.01138 -0.01122 2.58551 R11 2.03629 -0.00671 0.00000 -0.00201 -0.00201 2.03429 R12 2.03762 -0.00159 0.00000 -0.00095 -0.00095 2.03667 R13 2.66605 -0.00380 0.00000 0.00834 0.00835 2.67440 R14 2.03426 -0.00198 0.00000 -0.00043 -0.00043 2.03383 R15 2.03850 -0.00839 0.00000 -0.00155 -0.00155 2.03696 R16 2.04068 -0.00263 0.00000 -0.00015 -0.00015 2.04053 A1 0.97415 -0.01093 0.00000 0.02299 0.02317 0.99731 A2 1.95617 0.01617 0.00000 0.01083 0.01107 1.96724 A3 2.19340 -0.01128 0.00000 -0.00881 -0.00904 2.18436 A4 2.28949 0.00742 0.00000 -0.00588 -0.00634 2.28316 A5 1.76258 -0.00588 0.00000 -0.00295 -0.00280 1.75978 A6 2.05886 -0.00176 0.00000 -0.00567 -0.00575 2.05310 A7 2.08606 0.02918 0.00000 0.00880 0.00882 2.09488 A8 2.09814 -0.01520 0.00000 -0.00609 -0.00611 2.09203 A9 2.09681 -0.01406 0.00000 -0.00321 -0.00322 2.09359 A10 0.90892 -0.00555 0.00000 -0.02384 -0.02363 0.88530 A11 1.96867 0.01074 0.00000 0.01657 0.01636 1.98502 A12 2.19046 -0.01130 0.00000 -0.00625 -0.00651 2.18395 A13 2.46892 -0.00340 0.00000 -0.00063 -0.00059 2.46833 A14 1.71880 -0.00193 0.00000 -0.00579 -0.00582 1.71298 A15 2.01406 0.00311 0.00000 0.00429 0.00422 2.01829 A16 0.89462 -0.01187 0.00000 -0.03236 -0.03191 0.86271 A17 1.72239 -0.00106 0.00000 -0.00046 -0.00069 1.72170 A18 2.27640 0.00375 0.00000 0.01038 0.01017 2.28657 A19 2.26786 -0.01135 0.00000 -0.00868 -0.00896 2.25890 A20 1.99591 0.01104 0.00000 0.00567 0.00577 2.00169 A21 2.01083 0.00090 0.00000 0.00554 0.00551 2.01635 A22 2.20160 0.02192 0.00000 0.00156 0.00184 2.20344 A23 2.02947 -0.01003 0.00000 -0.00045 -0.00055 2.02893 A24 2.02870 -0.01121 0.00000 -0.00035 -0.00053 2.02817 A25 1.13656 -0.00943 0.00000 0.02176 0.02182 1.15838 A26 1.69542 -0.00397 0.00000 -0.00149 -0.00106 1.69435 A27 2.21905 0.00895 0.00000 -0.00250 -0.00288 2.21617 A28 2.27249 -0.01056 0.00000 -0.01480 -0.01500 2.25749 A29 1.96803 0.01017 0.00000 0.01042 0.01042 1.97844 A30 1.99762 0.00089 0.00000 -0.00314 -0.00326 1.99436 D1 -1.25147 0.00989 0.00000 -0.01134 -0.01131 -1.26278 D2 1.81944 0.00806 0.00000 -0.01949 -0.01940 1.80003 D3 2.83803 0.00986 0.00000 0.00140 0.00123 2.83926 D4 -0.37425 0.00803 0.00000 -0.00675 -0.00687 -0.38111 D5 0.11395 0.00107 0.00000 0.01180 0.01173 0.12568 D6 -3.09833 -0.00076 0.00000 0.00366 0.00363 -3.09470 D7 -3.03454 -0.00337 0.00000 -0.00552 -0.00557 -3.04011 D8 -0.74423 -0.01101 0.00000 -0.02667 -0.02670 -0.77093 D9 1.49311 -0.00716 0.00000 -0.03474 -0.03473 1.45838 D10 -1.45417 0.00624 0.00000 0.03450 0.03443 -1.41974 D11 0.83614 -0.00140 0.00000 0.01335 0.01331 0.84945 D12 3.07348 0.00245 0.00000 0.00528 0.00528 3.07876 D13 1.05145 0.00370 0.00000 0.00910 0.00903 1.06049 D14 -2.94143 -0.00394 0.00000 -0.01206 -0.01209 -2.95352 D15 -0.70408 -0.00009 0.00000 -0.02013 -0.02012 -0.72420 D16 1.14712 0.00286 0.00000 -0.03380 -0.03372 1.11339 D17 -2.72010 -0.00769 0.00000 -0.04038 -0.04034 -2.76044 D18 -0.09142 -0.00042 0.00000 -0.00666 -0.00672 -0.09814 D19 -1.92384 0.00474 0.00000 -0.02554 -0.02550 -1.94935 D20 0.49213 -0.00581 0.00000 -0.03212 -0.03212 0.46000 D21 3.12080 0.00146 0.00000 0.00159 0.00150 3.12230 D22 3.02502 0.00630 0.00000 0.01221 0.01229 3.03731 D23 0.66466 0.01426 0.00000 0.00485 0.00456 0.66922 D24 -1.67627 0.01027 0.00000 -0.01460 -0.01469 -1.69096 D25 1.64510 -0.00982 0.00000 0.01396 0.01411 1.65921 D26 -0.71526 -0.00186 0.00000 0.00660 0.00638 -0.70888 D27 -3.05619 -0.00584 0.00000 -0.01284 -0.01287 -3.06906 D28 -1.00815 -0.00473 0.00000 0.01935 0.01962 -0.98852 D29 2.91468 0.00323 0.00000 0.01199 0.01189 2.92658 D30 0.57375 -0.00076 0.00000 -0.00746 -0.00735 0.56640 D31 -0.97810 0.00011 0.00000 0.02960 0.02974 -0.94836 D32 1.92277 0.00158 0.00000 0.03339 0.03355 1.95632 D33 0.16005 -0.00274 0.00000 -0.00205 -0.00183 0.15822 D34 3.06092 -0.00128 0.00000 0.00174 0.00198 3.06291 D35 -3.13057 0.00279 0.00000 0.02051 0.02043 -3.11014 D36 -0.22970 0.00426 0.00000 0.02430 0.02424 -0.20546 D37 1.14630 -0.00823 0.00000 0.01927 0.01931 1.16560 D38 -0.21030 -0.00026 0.00000 -0.00931 -0.00912 -0.21941 D39 -3.01079 -0.00304 0.00000 0.01797 0.01814 -2.99265 D40 -1.75467 -0.00984 0.00000 0.01549 0.01550 -1.73917 D41 -3.11126 -0.00187 0.00000 -0.01309 -0.01293 -3.12419 D42 0.37143 -0.00464 0.00000 0.01419 0.01433 0.38576 Item Value Threshold Converged? Maximum Force 0.034448 0.000450 NO RMS Force 0.009573 0.000300 NO Maximum Displacement 0.158294 0.001800 NO RMS Displacement 0.044656 0.001200 NO Predicted change in Energy= 1.051158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566269 -0.221112 0.522709 2 6 0 -1.167974 -1.182171 -0.434156 3 6 0 -0.872379 -0.792743 -1.717239 4 6 0 1.003562 0.185887 1.782555 5 6 0 1.335769 0.468289 0.485698 6 6 0 1.491307 -0.470619 -0.561744 7 1 0 -2.048788 -0.663118 1.381772 8 1 0 -1.026649 -2.206531 -0.137729 9 1 0 1.270948 1.501650 0.191933 10 1 0 1.562858 -1.544974 -0.511413 11 1 0 1.897091 -0.040645 -1.465312 12 1 0 -1.771750 0.816056 0.312381 13 1 0 -0.945647 -1.589344 -2.440353 14 1 0 -0.997622 0.203111 -2.106862 15 1 0 0.930269 -0.767280 2.277481 16 1 0 0.905276 1.049143 2.420279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413459 0.000000 3 C 2.413631 1.373074 0.000000 4 C 2.890829 3.391306 4.089673 0.000000 5 C 2.983030 3.136699 3.364380 1.368193 0.000000 6 C 3.253777 2.755786 2.650650 2.482867 1.415229 7 H 1.079900 2.083950 3.317320 3.193474 3.679438 8 H 2.160847 1.075712 2.125429 3.678711 3.622754 9 H 3.335734 3.680111 3.674646 2.081539 1.076259 10 H 3.551543 2.755909 2.819618 2.927623 2.258103 11 H 3.997457 3.429430 2.880813 3.376144 2.092973 12 H 1.078044 2.216929 2.741616 3.203261 3.131718 13 H 3.322193 2.059136 1.078348 4.978333 4.242697 14 H 2.723595 2.178525 1.076669 4.374082 3.498057 15 H 3.100037 3.453656 4.382691 1.076500 2.213945 16 H 3.364945 4.174318 4.865353 1.077759 2.065265 6 7 8 9 10 6 C 0.000000 7 H 4.043091 0.000000 8 H 3.087601 2.394948 0.000000 9 H 2.122835 4.137945 4.374727 0.000000 10 H 1.077910 4.172027 2.698675 3.140354 0.000000 11 H 1.079803 4.905439 3.873216 2.348870 1.812357 12 H 3.614854 1.846160 3.145443 3.121307 4.168058 13 H 3.274058 4.084538 2.385279 4.625631 3.164707 14 H 3.006006 3.745113 3.112026 3.480959 3.486734 15 H 2.909290 3.112544 3.425524 3.100583 2.963598 16 H 3.397877 3.568870 4.568934 2.303042 3.969468 11 12 13 14 15 11 H 0.000000 12 H 4.165877 0.000000 13 H 3.380877 3.747791 0.000000 14 H 2.974957 2.612989 1.823955 0.000000 15 H 3.933351 3.697227 5.143229 4.886808 0.000000 16 H 4.155618 3.415265 5.832090 4.983152 1.822199 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 -0.784420 1.457193 -0.261356 2 6 0 -1.409986 0.399490 0.437069 3 6 0 -1.853086 -0.706899 -0.244765 4 6 0 1.961631 0.692357 0.219388 5 6 0 1.500156 -0.458432 -0.359123 6 6 0 0.653048 -1.417516 0.245394 7 1 0 -0.752379 2.372888 0.310184 8 1 0 -1.473043 0.429784 1.510504 9 1 0 1.622573 -0.537381 -1.425478 10 1 0 0.372521 -1.525682 1.280525 11 1 0 0.534833 -2.315423 -0.342621 12 1 0 -0.710176 1.534451 -1.334062 13 1 0 -2.617116 -1.260994 0.276840 14 1 0 -1.845228 -0.819062 -1.315547 15 1 0 1.890738 1.019213 1.242614 16 1 0 2.573214 1.305042 -0.422600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8052953 2.5770038 1.9085244 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 215.2421958948 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= 1.18D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999256 0.002454 0.000604 0.038494 Ang= 4.42 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=4723576. 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) = -231.536680143 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0034 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 0.000754028 -0.052801688 0.000887794 2 6 -0.023624831 0.066115479 0.034969414 3 6 0.021173018 -0.015449468 0.000246211 4 6 -0.018687495 0.016131488 -0.011239163 5 6 -0.012377171 -0.040761709 -0.009603428 6 6 0.000508179 0.023443827 -0.023716842 7 1 0.005782583 0.012169704 0.006222573 8 1 -0.008043658 0.001518167 -0.001979986 9 1 0.009941806 -0.000892299 0.000651761 10 1 0.001382655 0.008353705 0.012938660 11 1 -0.000686746 -0.007578521 -0.000641308 12 1 0.004650696 -0.007156371 -0.003941407 13 1 0.019158550 0.004829090 -0.007030044 14 1 -0.001211694 -0.002507559 0.008948476 15 1 0.005622838 0.000209456 -0.011329404 16 1 -0.004342757 -0.005623301 0.004616694 ------------------------------------------------------------------- Cartesian Forces: Max 0.066115479 RMS 0.017630590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035985603 RMS 0.009412323 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 --- 0.00459 0.00865 0.01042 0.01616 0.02166 Eigenvalues --- 0.02198 0.02235 0.02437 0.02554 0.02763 Eigenvalues --- 0.02908 0.03367 0.03617 0.04127 0.06376 Eigenvalues --- 0.07156 0.09472 0.10372 0.10822 0.11103 Eigenvalues --- 0.11265 0.12048 0.13505 0.13739 0.15619 Eigenvalues --- 0.15938 0.17127 0.21282 0.36030 0.36030 Eigenvalues --- 0.36030 0.36035 0.36058 0.36058 0.36059 Eigenvalues --- 0.36062 0.36369 0.36371 0.41731 0.44493 Eigenvalues --- 0.46541 0.467481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D24 D25 D26 D30 1 0.26122 0.24575 0.23938 0.23309 0.23259 R7 D22 D9 D23 D28 1 -0.22464 0.22392 0.21843 0.21763 0.21076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04084 0.00057 0.00895 0.00459 2 R2 -0.63846 0.01783 -0.03639 0.00865 3 R3 0.00177 0.00040 -0.00920 0.01042 4 R4 0.00167 -0.00051 -0.01264 0.01616 5 R5 -0.04063 0.00065 -0.00758 0.02166 6 R6 0.00012 -0.00039 0.00854 0.02198 7 R7 0.65001 -0.22464 0.00115 0.02235 8 R8 -0.00170 0.00061 0.00997 0.02437 9 R9 -0.00121 -0.00012 -0.00478 0.02554 10 R10 -0.03765 -0.00203 -0.00804 0.02763 11 R11 -0.00119 -0.00021 -0.00811 0.02908 12 R12 -0.00164 0.00016 -0.00540 0.03367 13 R13 0.03169 -0.00186 0.00772 0.03617 14 R14 0.00007 -0.00025 0.00733 0.04127 15 R15 0.00168 -0.00023 0.00918 0.06376 16 R16 0.00178 0.00023 0.01748 0.07156 17 A1 0.09907 -0.01607 0.00747 0.09472 18 A2 -0.00604 0.00504 -0.00063 0.10372 19 A3 -0.00810 0.00242 -0.00262 0.10822 20 A4 -0.02705 0.01498 0.00065 0.11103 21 A5 0.00832 -0.01524 0.00893 0.11265 22 A6 -0.01461 0.00132 -0.00593 0.12048 23 A7 -0.01395 0.00058 -0.02702 0.13505 24 A8 0.00361 0.00110 -0.00833 0.13739 25 A9 0.01071 -0.00270 0.00181 0.15619 26 A10 -0.07315 -0.00532 0.00192 0.15938 27 A11 0.01722 -0.00779 -0.00450 0.17127 28 A12 0.00235 -0.00099 0.04697 0.21282 29 A13 0.01314 -0.00670 -0.00020 0.36030 30 A14 -0.00722 0.01529 -0.00276 0.36030 31 A15 0.00874 0.00056 0.00137 0.36030 32 A16 -0.07157 0.01912 -0.01302 0.36035 33 A17 0.00374 -0.01556 -0.00053 0.36058 34 A18 0.02442 0.00361 -0.00195 0.36058 35 A19 -0.00174 0.00153 -0.00237 0.36059 36 A20 -0.00452 0.00510 -0.00096 0.36062 37 A21 0.01115 -0.00610 -0.00010 0.36369 38 A22 -0.00985 -0.00053 -0.00366 0.36371 39 A23 0.00457 -0.00036 -0.00320 0.41731 40 A24 0.00783 -0.00358 0.03871 0.44493 41 A25 0.09289 -0.02865 -0.00634 0.46541 42 A26 0.00089 0.01252 -0.01635 0.46748 43 A27 -0.02644 -0.01176 0.000001000.00000 44 A28 -0.01448 0.00991 0.000001000.00000 45 A29 0.00373 -0.00561 0.000001000.00000 46 A30 -0.01436 0.00533 0.000001000.00000 47 D1 -0.09499 0.10662 0.000001000.00000 48 D2 -0.08923 0.09165 0.000001000.00000 49 D3 -0.07160 0.09220 0.000001000.00000 50 D4 -0.06584 0.07724 0.000001000.00000 51 D5 0.00621 0.06913 0.000001000.00000 52 D6 0.01197 0.05417 0.000001000.00000 53 D7 -0.00967 0.19522 0.000001000.00000 54 D8 -0.04522 0.20625 0.000001000.00000 55 D9 -0.08471 0.21843 0.000001000.00000 56 D10 0.08038 0.18010 0.000001000.00000 57 D11 0.04483 0.19114 0.000001000.00000 58 D12 0.00533 0.20332 0.000001000.00000 59 D13 0.02733 0.17878 0.000001000.00000 60 D14 -0.00822 0.18982 0.000001000.00000 61 D15 -0.04772 0.20200 0.000001000.00000 62 D16 -0.07918 0.07513 0.000001000.00000 63 D17 -0.05608 0.07337 0.000001000.00000 64 D18 0.01300 0.05410 0.000001000.00000 65 D19 -0.08462 0.08994 0.000001000.00000 66 D20 -0.06153 0.08818 0.000001000.00000 67 D21 0.00756 0.06890 0.000001000.00000 68 D22 0.00688 0.22392 0.000001000.00000 69 D23 -0.03373 0.21763 0.000001000.00000 70 D24 -0.08476 0.24575 0.000001000.00000 71 D25 0.09290 0.23938 0.000001000.00000 72 D26 0.05229 0.23309 0.000001000.00000 73 D27 0.00126 0.26122 0.000001000.00000 74 D28 0.05240 0.21076 0.000001000.00000 75 D29 0.01179 0.20447 0.000001000.00000 76 D30 -0.03924 0.23259 0.000001000.00000 77 D31 0.06539 0.08244 0.000001000.00000 78 D32 0.07976 0.05895 0.000001000.00000 79 D33 -0.02166 0.07680 0.000001000.00000 80 D34 -0.00729 0.05331 0.000001000.00000 81 D35 0.02847 0.08177 0.000001000.00000 82 D36 0.04284 0.05828 0.000001000.00000 83 D37 0.08911 0.03648 0.000001000.00000 84 D38 -0.00595 0.05083 0.000001000.00000 85 D39 0.08068 0.01794 0.000001000.00000 86 D40 0.07514 0.05959 0.000001000.00000 87 D41 -0.01993 0.07393 0.000001000.00000 88 D42 0.06671 0.04104 0.000001000.00000 RFO step: Lambda0=1.153698575D-02 Lambda=-5.28118243D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.11817205 RMS(Int)= 0.02112902 Iteration 2 RMS(Cart)= 0.02171237 RMS(Int)= 0.00174226 Iteration 3 RMS(Cart)= 0.00044494 RMS(Int)= 0.00169453 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00169453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67105 -0.03171 0.00000 -0.04735 -0.04419 2.62686 R2 6.14875 -0.00460 0.00000 -0.04314 -0.04475 6.10399 R3 2.04071 -0.00261 0.00000 -0.00434 -0.00434 2.03638 R4 2.03721 -0.00700 0.00000 -0.01189 -0.01189 2.02532 R5 2.59473 0.02634 0.00000 0.03693 0.03891 2.63365 R6 2.03280 -0.00305 0.00000 -0.00514 -0.00514 2.02766 R7 7.72836 -0.03599 0.00000 -0.18675 -0.18919 7.53917 R8 2.03778 -0.00015 0.00000 -0.00017 -0.00017 2.03761 R9 2.03461 -0.00542 0.00000 -0.00911 -0.00911 2.02550 R10 2.58551 0.00976 0.00000 0.01206 0.01455 2.60006 R11 2.03429 -0.00578 0.00000 -0.00978 -0.00978 2.02451 R12 2.03667 -0.00138 0.00000 -0.00234 -0.00234 2.03433 R13 2.67440 -0.00733 0.00000 -0.01405 -0.01095 2.66345 R14 2.03383 -0.00163 0.00000 -0.00279 -0.00279 2.03104 R15 2.03696 -0.00763 0.00000 -0.01292 -0.01292 2.02404 R16 2.04053 -0.00274 0.00000 -0.00455 -0.00455 2.03598 A1 0.99731 -0.00950 0.00000 -0.04677 -0.04415 0.95317 A2 1.96724 0.01451 0.00000 0.06363 0.06157 2.02881 A3 2.18436 -0.01035 0.00000 -0.03981 -0.03961 2.14476 A4 2.28316 0.00794 0.00000 0.00613 0.00572 2.28888 A5 1.75978 -0.00680 0.00000 -0.01095 -0.01178 1.74800 A6 2.05310 -0.00125 0.00000 -0.00498 -0.00458 2.04852 A7 2.09488 0.02555 0.00000 0.07548 0.07647 2.17135 A8 2.09203 -0.01324 0.00000 -0.04076 -0.04130 2.05073 A9 2.09359 -0.01240 0.00000 -0.03574 -0.03617 2.05742 A10 0.88530 -0.00474 0.00000 0.01857 0.02135 0.90665 A11 1.98502 0.00931 0.00000 0.05265 0.05414 2.03916 A12 2.18395 -0.01017 0.00000 -0.04175 -0.04266 2.14128 A13 2.46833 -0.00385 0.00000 -0.01698 -0.02002 2.44832 A14 1.71298 -0.00141 0.00000 -0.02931 -0.03056 1.68243 A15 2.01829 0.00303 0.00000 0.00725 0.00585 2.02414 A16 0.86271 -0.00985 0.00000 -0.04157 -0.03914 0.82357 A17 1.72170 -0.00094 0.00000 0.00250 0.00236 1.72406 A18 2.28657 0.00282 0.00000 0.00586 0.00445 2.29103 A19 2.25890 -0.01060 0.00000 -0.04528 -0.04378 2.21512 A20 2.00169 0.01007 0.00000 0.03328 0.03128 2.03297 A21 2.01635 0.00088 0.00000 0.01230 0.01270 2.02905 A22 2.20344 0.01931 0.00000 0.03590 0.03984 2.24328 A23 2.02893 -0.00867 0.00000 -0.01354 -0.01587 2.01306 A24 2.02817 -0.00994 0.00000 -0.01666 -0.01839 2.00978 A25 1.15838 -0.00945 0.00000 -0.02624 -0.02014 1.13824 A26 1.69435 -0.00421 0.00000 -0.02133 -0.02509 1.66927 A27 2.21617 0.01017 0.00000 0.04466 0.04345 2.25961 A28 2.25749 -0.00971 0.00000 -0.05858 -0.05878 2.19871 A29 1.97844 0.00926 0.00000 0.04940 0.04682 2.02527 A30 1.99436 0.00079 0.00000 0.00416 0.00580 2.00015 D1 -1.26278 0.01123 0.00000 -0.01855 -0.02131 -1.28409 D2 1.80003 0.00925 0.00000 -0.03504 -0.03683 1.76320 D3 2.83926 0.00952 0.00000 0.00843 0.00716 2.84642 D4 -0.38111 0.00754 0.00000 -0.00806 -0.00836 -0.38947 D5 0.12568 0.00155 0.00000 -0.04221 -0.04215 0.08352 D6 -3.09470 -0.00044 0.00000 -0.05870 -0.05768 3.13081 D7 -3.04011 -0.00318 0.00000 -0.20912 -0.20837 3.03470 D8 -0.77093 -0.01006 0.00000 -0.25884 -0.25751 -1.02844 D9 1.45838 -0.00580 0.00000 -0.24212 -0.24320 1.21518 D10 -1.41974 0.00519 0.00000 -0.15932 -0.15818 -1.57792 D11 0.84945 -0.00169 0.00000 -0.20905 -0.20732 0.64213 D12 3.07876 0.00257 0.00000 -0.19232 -0.19301 2.88575 D13 1.06049 0.00281 0.00000 -0.17836 -0.17821 0.88228 D14 -2.95352 -0.00407 0.00000 -0.22809 -0.22735 3.10232 D15 -0.72420 0.00019 0.00000 -0.21136 -0.21304 -0.93725 D16 1.11339 0.00351 0.00000 -0.07411 -0.07365 1.03974 D17 -2.76044 -0.00719 0.00000 -0.13979 -0.13870 -2.89914 D18 -0.09814 -0.00068 0.00000 -0.09232 -0.09217 -0.19031 D19 -1.94935 0.00553 0.00000 -0.05739 -0.05787 -2.00721 D20 0.46000 -0.00517 0.00000 -0.12307 -0.12291 0.33709 D21 3.12230 0.00134 0.00000 -0.07560 -0.07639 3.04592 D22 3.03731 0.00536 0.00000 -0.18008 -0.17915 2.85816 D23 0.66922 0.01345 0.00000 -0.13815 -0.13702 0.53220 D24 -1.69096 0.01018 0.00000 -0.16915 -0.16753 -1.85848 D25 1.65921 -0.00996 0.00000 -0.32680 -0.32677 1.33243 D26 -0.70888 -0.00186 0.00000 -0.28487 -0.28464 -0.99353 D27 -3.06906 -0.00514 0.00000 -0.31587 -0.31515 2.89898 D28 -0.98852 -0.00505 0.00000 -0.21915 -0.21924 -1.20776 D29 2.92658 0.00305 0.00000 -0.17722 -0.17711 2.74946 D30 0.56640 -0.00023 0.00000 -0.20822 -0.20762 0.35878 D31 -0.94836 -0.00230 0.00000 -0.07247 -0.07631 -1.02467 D32 1.95632 -0.00042 0.00000 -0.04606 -0.04841 1.90791 D33 0.15822 -0.00285 0.00000 -0.06181 -0.06293 0.09529 D34 3.06291 -0.00097 0.00000 -0.03539 -0.03503 3.02788 D35 -3.11014 0.00106 0.00000 -0.05702 -0.05930 3.11374 D36 -0.20546 0.00295 0.00000 -0.03060 -0.03140 -0.23686 D37 1.16560 -0.00922 0.00000 -0.08675 -0.08600 1.07960 D38 -0.21941 -0.00038 0.00000 -0.06742 -0.06903 -0.28845 D39 -2.99265 -0.00239 0.00000 -0.05531 -0.05344 -3.04609 D40 -1.73917 -0.01125 0.00000 -0.11352 -0.11414 -1.85332 D41 -3.12419 -0.00242 0.00000 -0.09419 -0.09718 3.06182 D42 0.38576 -0.00442 0.00000 -0.08208 -0.08158 0.30418 Item Value Threshold Converged? Maximum Force 0.035986 0.000450 NO RMS Force 0.009412 0.000300 NO Maximum Displacement 0.376198 0.001800 NO RMS Displacement 0.127512 0.001200 NO Predicted change in Energy=-2.163327D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531959 -0.326006 0.618686 2 6 0 -1.146504 -1.141831 -0.438742 3 6 0 -0.836657 -0.680694 -1.716887 4 6 0 0.917865 0.277702 1.735605 5 6 0 1.295449 0.428955 0.421210 6 6 0 1.464439 -0.564995 -0.563684 7 1 0 -2.006858 -0.818006 1.451536 8 1 0 -0.998686 -2.184266 -0.231875 9 1 0 1.290336 1.439221 0.054483 10 1 0 1.564261 -1.616474 -0.385840 11 1 0 1.855750 -0.231096 -1.510342 12 1 0 -1.693870 0.728004 0.511456 13 1 0 -0.777929 -1.419582 -2.499980 14 1 0 -1.034190 0.324119 -2.033411 15 1 0 0.763813 -0.644370 2.258851 16 1 0 0.874741 1.174917 2.328934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390072 0.000000 3 C 2.462550 1.393667 0.000000 4 C 2.759277 3.317300 3.989558 0.000000 5 C 2.933121 3.028204 3.216933 1.375893 0.000000 6 C 3.230095 2.676821 2.576491 2.509106 1.409436 7 H 1.077604 2.101957 3.380403 3.136124 3.677188 8 H 2.112100 1.072993 2.119491 3.688555 3.538150 9 H 3.376344 3.583753 3.486529 2.077025 1.074780 10 H 3.501566 2.752514 2.900306 2.916550 2.215258 11 H 4.002292 3.315312 2.737491 3.416823 2.116719 12 H 1.071751 2.167665 2.772140 2.919328 3.005595 13 H 3.389771 2.112272 1.078257 4.867923 4.031047 14 H 2.775618 2.169007 1.071847 4.244780 3.385760 15 H 2.839378 3.342722 4.285944 1.071324 2.193533 16 H 3.312087 4.136760 4.768735 1.076519 2.091139 6 7 8 9 10 6 C 0.000000 7 H 4.021818 0.000000 8 H 2.966331 2.391014 0.000000 9 H 2.104595 4.233003 4.295495 0.000000 10 H 1.071075 4.094679 2.629600 3.099385 0.000000 11 H 1.077393 4.902747 3.687433 2.357611 1.807966 12 H 3.578084 1.836262 3.084986 3.101635 4.113045 13 H 3.083468 4.181702 2.403700 4.356116 3.161362 14 H 3.032122 3.794125 3.088493 3.317555 3.637628 15 H 2.909275 2.891111 3.417806 3.078606 2.929180 16 H 3.426700 3.611811 4.620777 2.327166 3.954402 11 12 13 14 15 11 H 0.000000 12 H 4.196111 0.000000 13 H 3.054202 3.810488 0.000000 14 H 2.988916 2.659821 1.823143 0.000000 15 H 3.945876 3.313157 5.062054 4.753346 0.000000 16 H 4.204674 3.178163 5.725482 4.837140 1.824013 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 -0.680598 1.514023 -0.145557 2 6 0 -1.367164 0.431245 0.391583 3 6 0 -1.803971 -0.668269 -0.345014 4 6 0 1.930394 0.659436 0.111369 5 6 0 1.410160 -0.534682 -0.331935 6 6 0 0.558291 -1.427827 0.348595 7 1 0 -0.650997 2.406322 0.457898 8 1 0 -1.494605 0.404377 1.456642 9 1 0 1.523734 -0.723661 -1.383857 10 1 0 0.376131 -1.442882 1.403959 11 1 0 0.343997 -2.354881 -0.156799 12 1 0 -0.495701 1.622950 -1.195604 13 1 0 -2.515792 -1.322394 0.132553 14 1 0 -1.793470 -0.688239 -1.416624 15 1 0 1.836580 1.077187 1.093417 16 1 0 2.587452 1.177666 -0.565835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7052300 2.7672303 1.9854017 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 217.4292989766 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= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.003375 0.002778 0.017278 Ang= 2.04 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=4723844. 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) = -231.555838302 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0033 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 -0.000348265 -0.024151377 -0.009353897 2 6 -0.020429635 0.033597322 0.018450865 3 6 0.023089877 -0.016165078 0.024607522 4 6 -0.012264972 0.002429847 -0.025980812 5 6 -0.005681983 -0.021480152 0.001120380 6 6 -0.007949140 0.023720508 -0.019804485 7 1 0.007766415 0.006532780 0.004974692 8 1 -0.006204908 -0.002708559 -0.002816024 9 1 0.008507515 0.001239685 0.000613392 10 1 -0.003045025 0.001751822 0.007271031 11 1 0.003150032 -0.003434816 0.002868598 12 1 -0.001606694 -0.001765378 -0.003207017 13 1 0.010764310 0.004774050 0.000102831 14 1 0.002693884 0.001636272 0.004772544 15 1 0.008198230 -0.002591851 -0.005281305 16 1 -0.006639641 -0.003385074 0.001661685 ------------------------------------------------------------------- Cartesian Forces: Max 0.033597322 RMS 0.012076377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035519864 RMS 0.006180817 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 --- 0.00550 0.00874 0.01067 0.01837 0.02145 Eigenvalues --- 0.02168 0.02184 0.02420 0.02523 0.02774 Eigenvalues --- 0.02941 0.03290 0.03619 0.04060 0.06027 Eigenvalues --- 0.07325 0.09151 0.10175 0.10630 0.11176 Eigenvalues --- 0.11329 0.12250 0.13565 0.13779 0.15731 Eigenvalues --- 0.15937 0.17391 0.21378 0.36030 0.36030 Eigenvalues --- 0.36030 0.36042 0.36058 0.36059 0.36059 Eigenvalues --- 0.36081 0.36369 0.36382 0.41608 0.44473 Eigenvalues --- 0.46580 0.468181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D27 D26 D25 D30 1 0.42976 0.40258 0.34505 0.28974 0.26125 D24 D12 D29 D10 D11 1 0.21980 0.20649 0.20372 0.17330 0.16519 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04005 0.00911 -0.01624 0.00550 2 R2 -0.63686 0.06959 -0.03523 0.00874 3 R3 0.00195 0.00289 0.00567 0.01067 4 R4 0.00217 -0.00266 0.01256 0.01837 5 R5 -0.04543 0.01074 0.00886 0.02145 6 R6 0.00034 -0.00470 -0.00344 0.02168 7 R7 0.65775 0.42976 0.00428 0.02184 8 R8 -0.00169 0.00514 0.00332 0.02420 9 R9 -0.00081 -0.00357 -0.00420 0.02523 10 R10 -0.03698 0.00439 -0.00419 0.02774 11 R11 -0.00077 -0.00122 -0.01005 0.02941 12 R12 -0.00154 0.00226 -0.00518 0.03290 13 R13 0.03537 0.00977 0.00078 0.03619 14 R14 0.00018 -0.00298 -0.00063 0.04060 15 R15 0.00223 -0.00432 0.01212 0.06027 16 R16 0.00197 0.00271 -0.00345 0.07325 17 A1 0.10076 0.08126 0.00818 0.09151 18 A2 -0.00822 0.03495 0.00096 0.10175 19 A3 -0.00364 -0.02656 -0.00510 0.10630 20 A4 -0.02587 -0.02224 -0.00102 0.11176 21 A5 0.00644 -0.01941 -0.00696 0.11329 22 A6 -0.01359 -0.01564 0.00065 0.12250 23 A7 -0.00861 0.01620 -0.01542 0.13565 24 A8 0.00178 -0.01769 -0.00409 0.13779 25 A9 0.00728 0.00340 -0.00164 0.15731 26 A10 -0.07504 -0.06771 -0.00137 0.15937 27 A11 0.00794 -0.04178 -0.00807 0.17391 28 A12 0.00638 0.02774 0.01765 0.21378 29 A13 0.01549 0.02944 0.00028 0.36030 30 A14 -0.00443 0.02948 0.00103 0.36030 31 A15 0.01019 0.00653 0.00076 0.36030 32 A16 -0.06800 0.01492 -0.00414 0.36042 33 A17 0.00178 -0.00397 -0.00136 0.36058 34 A18 0.02166 -0.01611 -0.00018 0.36059 35 A19 -0.00085 -0.03297 0.00065 0.36059 36 A20 -0.00511 0.05218 -0.00240 0.36081 37 A21 0.01071 -0.01864 0.00016 0.36369 38 A22 -0.01994 -0.01416 0.00149 0.36382 39 A23 0.00986 0.00938 -0.01274 0.41608 40 A24 0.01165 0.00777 0.01296 0.44473 41 A25 0.08828 -0.02640 0.00229 0.46580 42 A26 0.00528 0.05907 -0.00897 0.46818 43 A27 -0.02718 -0.04370 0.000001000.00000 44 A28 -0.01177 0.01398 0.000001000.00000 45 A29 0.00280 -0.01931 0.000001000.00000 46 A30 -0.01614 0.00572 0.000001000.00000 47 D1 -0.08511 -0.05419 0.000001000.00000 48 D2 -0.07886 -0.02972 0.000001000.00000 49 D3 -0.06992 -0.01837 0.000001000.00000 50 D4 -0.06367 0.00611 0.000001000.00000 51 D5 0.00874 0.00565 0.000001000.00000 52 D6 0.01499 0.03012 0.000001000.00000 53 D7 0.00344 0.04248 0.000001000.00000 54 D8 -0.03245 0.03437 0.000001000.00000 55 D9 -0.07216 0.07567 0.000001000.00000 56 D10 0.08888 0.17330 0.000001000.00000 57 D11 0.05300 0.16519 0.000001000.00000 58 D12 0.01328 0.20649 0.000001000.00000 59 D13 0.03818 0.08206 0.000001000.00000 60 D14 0.00230 0.07395 0.000001000.00000 61 D15 -0.03742 0.11525 0.000001000.00000 62 D16 -0.06797 0.02442 0.000001000.00000 63 D17 -0.04875 0.09079 0.000001000.00000 64 D18 0.01775 0.07175 0.000001000.00000 65 D19 -0.07397 0.00090 0.000001000.00000 66 D20 -0.05475 0.06727 0.000001000.00000 67 D21 0.01175 0.04823 0.000001000.00000 68 D22 0.01258 0.10696 0.000001000.00000 69 D23 -0.02900 0.16227 0.000001000.00000 70 D24 -0.07579 0.21980 0.000001000.00000 71 D25 0.10452 0.28974 0.000001000.00000 72 D26 0.06294 0.34505 0.000001000.00000 73 D27 0.01614 0.40258 0.000001000.00000 74 D28 0.05894 0.14841 0.000001000.00000 75 D29 0.01736 0.20372 0.000001000.00000 76 D30 -0.02943 0.26125 0.000001000.00000 77 D31 0.06639 -0.03815 0.000001000.00000 78 D32 0.07771 -0.01869 0.000001000.00000 79 D33 -0.01634 0.01949 0.000001000.00000 80 D34 -0.00503 0.03895 0.000001000.00000 81 D35 0.03248 0.02465 0.000001000.00000 82 D36 0.04380 0.04411 0.000001000.00000 83 D37 0.08649 0.10982 0.000001000.00000 84 D38 -0.00191 0.05888 0.000001000.00000 85 D39 0.07966 0.05721 0.000001000.00000 86 D40 0.07536 0.09022 0.000001000.00000 87 D41 -0.01304 0.03928 0.000001000.00000 88 D42 0.06853 0.03761 0.000001000.00000 RFO step: Lambda0=1.921586435D-02 Lambda=-3.97890931D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09415737 RMS(Int)= 0.06893292 Iteration 2 RMS(Cart)= 0.06358883 RMS(Int)= 0.01198128 Iteration 3 RMS(Cart)= 0.01191459 RMS(Int)= 0.00184853 Iteration 4 RMS(Cart)= 0.00012029 RMS(Int)= 0.00184509 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00184509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62686 -0.01793 0.00000 -0.02748 -0.02427 2.60258 R2 6.10399 -0.00176 0.00000 0.08268 0.07923 6.18323 R3 2.03638 -0.00256 0.00000 -0.00140 -0.00140 2.03498 R4 2.02532 -0.00117 0.00000 -0.00793 -0.00793 2.01739 R5 2.63365 0.00227 0.00000 0.02008 0.02284 2.65649 R6 2.02766 0.00123 0.00000 -0.00454 -0.00454 2.02313 R7 7.53917 -0.03552 0.00000 -0.06849 -0.06977 7.46940 R8 2.03761 -0.00276 0.00000 0.00178 0.00178 2.03939 R9 2.02550 -0.00037 0.00000 -0.00633 -0.00633 2.01917 R10 2.60006 0.00184 0.00000 0.00168 0.00441 2.60447 R11 2.02451 -0.00153 0.00000 -0.00610 -0.00610 2.01841 R12 2.03433 -0.00164 0.00000 -0.00058 -0.00058 2.03375 R13 2.66345 -0.00837 0.00000 -0.01127 -0.00824 2.65521 R14 2.03104 0.00092 0.00000 -0.00260 -0.00260 2.02843 R15 2.02404 -0.00080 0.00000 -0.00879 -0.00879 2.01525 R16 2.03598 -0.00244 0.00000 -0.00169 -0.00169 2.03428 A1 0.95317 -0.00645 0.00000 0.01694 0.02083 0.97400 A2 2.02881 0.00623 0.00000 0.10078 0.10047 2.12928 A3 2.14476 -0.00327 0.00000 -0.04658 -0.04738 2.09738 A4 2.28888 0.00470 0.00000 -0.00526 -0.00999 2.27889 A5 1.74800 -0.00337 0.00000 -0.05060 -0.05325 1.69476 A6 2.04852 -0.00104 0.00000 -0.02674 -0.02934 2.01919 A7 2.17135 0.01062 0.00000 0.06984 0.07229 2.24365 A8 2.05073 -0.00350 0.00000 -0.03987 -0.04096 2.00977 A9 2.05742 -0.00726 0.00000 -0.03147 -0.03277 2.02465 A10 0.90665 0.00305 0.00000 -0.04328 -0.03824 0.86840 A11 2.03916 0.00277 0.00000 -0.01454 -0.01722 2.02194 A12 2.14128 -0.00610 0.00000 -0.00578 -0.00511 2.13618 A13 2.44832 -0.00422 0.00000 0.00053 -0.00235 2.44597 A14 1.68243 -0.00341 0.00000 0.01557 0.01464 1.69707 A15 2.02414 0.00414 0.00000 0.01817 0.01883 2.04297 A16 0.82357 -0.00434 0.00000 0.00082 0.00765 0.83122 A17 1.72406 -0.00169 0.00000 -0.01785 -0.01841 1.70565 A18 2.29103 0.00231 0.00000 -0.01314 -0.01657 2.27445 A19 2.21512 -0.00490 0.00000 -0.07635 -0.07584 2.13928 A20 2.03297 0.00397 0.00000 0.09631 0.09574 2.12871 A21 2.02905 0.00110 0.00000 -0.01807 -0.01827 2.01077 A22 2.24328 0.00907 0.00000 -0.00631 -0.00315 2.24013 A23 2.01306 -0.00322 0.00000 0.01025 0.00863 2.02169 A24 2.00978 -0.00559 0.00000 -0.00148 -0.00288 2.00689 A25 1.13824 -0.00051 0.00000 -0.08248 -0.08135 1.05689 A26 1.66927 -0.00669 0.00000 0.05168 0.04984 1.71911 A27 2.25961 0.00684 0.00000 -0.01316 -0.01348 2.24613 A28 2.19871 -0.00759 0.00000 -0.03811 -0.03640 2.16230 A29 2.02527 0.00469 0.00000 0.02087 0.01902 2.04429 A30 2.00015 0.00215 0.00000 0.02072 0.02069 2.02084 D1 -1.28409 0.01121 0.00000 0.09805 0.09800 -1.18608 D2 1.76320 0.00889 0.00000 0.07681 0.07824 1.84144 D3 2.84642 0.00948 0.00000 0.15545 0.15323 2.99965 D4 -0.38947 0.00717 0.00000 0.13422 0.13347 -0.25601 D5 0.08352 0.00386 0.00000 0.07741 0.07725 0.16077 D6 3.13081 0.00155 0.00000 0.05618 0.05748 -3.09489 D7 3.03470 0.00362 0.00000 0.12235 0.12282 -3.12566 D8 -1.02844 -0.00143 0.00000 0.07209 0.07169 -0.95675 D9 1.21518 -0.00038 0.00000 0.15162 0.15101 1.36620 D10 -1.57792 0.00462 0.00000 0.28728 0.28778 -1.29014 D11 0.64213 -0.00043 0.00000 0.23702 0.23665 0.87877 D12 2.88575 0.00062 0.00000 0.31656 0.31597 -3.08147 D13 0.88228 0.00362 0.00000 0.14791 0.14862 1.03089 D14 3.10232 -0.00143 0.00000 0.09765 0.09749 -3.08338 D15 -0.93725 -0.00038 0.00000 0.17718 0.17681 -0.76044 D16 1.03974 0.00305 0.00000 0.04476 0.04757 1.08732 D17 -2.89914 -0.00416 0.00000 0.05664 0.05997 -2.83916 D18 -0.19031 -0.00090 0.00000 0.05536 0.05546 -0.13486 D19 -2.00721 0.00518 0.00000 0.06647 0.06782 -1.93939 D20 0.33709 -0.00203 0.00000 0.07834 0.08022 0.41731 D21 3.04592 0.00123 0.00000 0.07706 0.07570 3.12162 D22 2.85816 0.00763 0.00000 0.28797 0.28807 -3.13696 D23 0.53220 0.01029 0.00000 0.38403 0.38511 0.91731 D24 -1.85848 0.00810 0.00000 0.45725 0.45881 -1.39967 D25 1.33243 -0.00461 0.00000 0.36789 0.36585 1.69829 D26 -0.99353 -0.00195 0.00000 0.46395 0.46289 -0.53063 D27 2.89898 -0.00413 0.00000 0.53718 0.53660 -2.84761 D28 -1.20776 0.00109 0.00000 0.28572 0.28517 -0.92259 D29 2.74946 0.00375 0.00000 0.38178 0.38221 3.13167 D30 0.35878 0.00157 0.00000 0.45501 0.45592 0.81469 D31 -1.02467 0.00362 0.00000 0.01974 0.01791 -1.00676 D32 1.90791 0.00434 0.00000 0.03476 0.03419 1.94210 D33 0.09529 0.00172 0.00000 0.09371 0.09311 0.18840 D34 3.02788 0.00243 0.00000 0.10874 0.10938 3.13726 D35 3.11374 0.00355 0.00000 0.11288 0.11048 -3.05897 D36 -0.23686 0.00426 0.00000 0.12791 0.12675 -0.11011 D37 1.07960 -0.00469 0.00000 0.09226 0.09328 1.17288 D38 -0.28845 0.00027 0.00000 0.06610 0.06621 -0.22224 D39 -3.04609 0.00186 0.00000 0.04943 0.05040 -2.99569 D40 -1.85332 -0.00564 0.00000 0.07608 0.07597 -1.77735 D41 3.06182 -0.00068 0.00000 0.04993 0.04890 3.11072 D42 0.30418 0.00091 0.00000 0.03326 0.03308 0.33726 Item Value Threshold Converged? Maximum Force 0.035520 0.000450 NO RMS Force 0.006181 0.000300 NO Maximum Displacement 0.465293 0.001800 NO RMS Displacement 0.149873 0.001200 NO Predicted change in Energy=-1.073250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532805 -0.223747 0.612189 2 6 0 -1.177953 -1.090897 -0.397212 3 6 0 -0.789285 -0.790164 -1.714270 4 6 0 0.902129 0.164216 1.728349 5 6 0 1.239650 0.437335 0.420297 6 6 0 1.486742 -0.469750 -0.623916 7 1 0 -1.937175 -0.571783 1.547598 8 1 0 -1.098097 -2.118383 -0.107270 9 1 0 1.145969 1.462843 0.117396 10 1 0 1.630897 -1.516617 -0.480568 11 1 0 1.872160 -0.065666 -1.544250 12 1 0 -1.677086 0.813083 0.402802 13 1 0 -0.834205 -1.608356 -2.416559 14 1 0 -0.844405 0.198495 -2.115772 15 1 0 0.951626 -0.819454 2.141597 16 1 0 0.661838 0.944444 2.429589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377228 0.000000 3 C 2.507202 1.405755 0.000000 4 C 2.706517 3.228011 3.952638 0.000000 5 C 2.856635 2.974663 3.190566 1.378229 0.000000 6 C 3.272024 2.745509 2.543980 2.505361 1.405076 7 H 1.076863 2.151321 3.464841 2.938709 3.518714 8 H 2.072736 1.070593 2.107600 3.546923 3.503582 9 H 3.203941 3.490991 3.489448 2.083520 1.073401 10 H 3.588125 2.842151 2.811945 2.869776 2.186906 11 H 4.033485 3.416136 2.763530 3.421068 2.124270 12 H 1.067556 2.124687 2.800104 2.971607 2.940891 13 H 3.402719 2.112745 1.079197 4.830852 4.066139 14 H 2.844987 2.174221 1.068498 4.222418 3.291197 15 H 2.977643 3.324807 4.230762 1.068098 2.150663 16 H 3.079623 3.939321 4.720825 1.076212 2.151344 6 7 8 9 10 6 C 0.000000 7 H 4.055748 0.000000 8 H 3.109068 2.415494 0.000000 9 H 2.097757 3.961181 4.232196 0.000000 10 H 1.066424 4.211568 2.819376 3.077319 0.000000 11 H 1.076497 4.932212 3.885998 2.371657 1.815182 12 H 3.565055 1.815505 3.031318 2.910890 4.141327 13 H 3.145916 4.243297 2.379618 4.446828 3.135794 14 H 2.847179 3.899712 3.076745 3.247645 3.426750 15 H 2.838434 2.959620 3.308472 3.056802 2.796998 16 H 3.464723 3.135558 4.349016 2.418545 3.932545 11 12 13 14 15 11 H 0.000000 12 H 4.142506 0.000000 13 H 3.235001 3.810855 0.000000 14 H 2.788574 2.722920 1.831745 0.000000 15 H 3.873119 3.549466 4.958665 4.731505 0.000000 16 H 4.275114 3.097690 5.678036 4.846186 1.810594 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 -0.622448 1.528520 -0.226034 2 6 0 -1.330087 0.507109 0.367870 3 6 0 -1.817646 -0.675441 -0.215234 4 6 0 1.891693 0.623687 0.204784 5 6 0 1.365765 -0.518299 -0.359823 6 6 0 0.548589 -1.490936 0.240543 7 1 0 -0.409229 2.449789 0.289172 8 1 0 -1.436563 0.585109 1.430296 9 1 0 1.453746 -0.595817 -1.426801 10 1 0 0.384224 -1.563010 1.291756 11 1 0 0.351278 -2.384374 -0.326626 12 1 0 -0.504417 1.553430 -1.286752 13 1 0 -2.581696 -1.194810 0.342574 14 1 0 -1.779881 -0.852219 -1.268330 15 1 0 1.859413 0.813057 1.255464 16 1 0 2.447927 1.341008 -0.373392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6129519 2.8752581 2.0055239 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 218.1988118839 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= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.001674 -0.004038 0.008723 Ang= -1.12 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=4724012. 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) = -231.566006807 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0032 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 0.005825578 -0.010028248 -0.010687225 2 6 -0.017749374 0.013054996 0.013482896 3 6 0.017364845 -0.002664051 0.039444573 4 6 -0.014871217 -0.002160431 -0.032079833 5 6 -0.001505512 -0.007545540 0.006918638 6 6 -0.013406433 0.012589404 -0.013638144 7 1 0.004514828 -0.001971277 -0.003467032 8 1 -0.004612633 -0.006802805 -0.003413921 9 1 0.005137060 0.003327698 0.000550507 10 1 0.001850981 -0.002451086 0.005397451 11 1 0.001533730 -0.003327424 0.002403233 12 1 0.000361028 0.004824061 0.000107128 13 1 0.014542479 0.004499046 0.000022074 14 1 -0.002811912 0.002749856 0.001130188 15 1 0.001739022 -0.004437878 -0.001501290 16 1 0.002087531 0.000343679 -0.004669241 ------------------------------------------------------------------- Cartesian Forces: Max 0.039444573 RMS 0.010409218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036626886 RMS 0.005362792 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 --- 0.00628 0.00786 0.01075 0.01714 0.02142 Eigenvalues --- 0.02190 0.02338 0.02467 0.02691 0.02767 Eigenvalues --- 0.02991 0.03180 0.03596 0.04153 0.06078 Eigenvalues --- 0.06934 0.09186 0.09728 0.10647 0.10943 Eigenvalues --- 0.11466 0.12367 0.13580 0.13766 0.15766 Eigenvalues --- 0.15928 0.17585 0.21579 0.36029 0.36030 Eigenvalues --- 0.36031 0.36044 0.36058 0.36059 0.36059 Eigenvalues --- 0.36089 0.36369 0.36386 0.41404 0.44626 Eigenvalues --- 0.46545 0.468151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 D25 D30 D24 1 0.44855 0.41138 0.36320 0.26720 0.26125 D29 D23 R7 D28 D22 1 0.23003 0.22409 -0.21215 0.18185 0.17591 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04123 -0.01358 0.00400 0.00628 2 R2 -0.64084 -0.06483 -0.03988 0.00786 3 R3 0.00198 -0.00349 -0.00382 0.01075 4 R4 0.00243 0.00514 0.00577 0.01714 5 R5 -0.04135 0.00616 -0.00758 0.02142 6 R6 0.00049 0.00411 0.00153 0.02190 7 R7 0.65923 -0.21215 0.00367 0.02338 8 R8 -0.00176 -0.00098 -0.00289 0.02467 9 R9 -0.00060 0.00061 -0.00632 0.02691 10 R10 -0.04065 -0.00912 0.00076 0.02767 11 R11 -0.00057 0.00517 0.00262 0.02991 12 R12 -0.00152 -0.00322 0.00649 0.03180 13 R13 0.03523 0.00442 -0.00272 0.03596 14 R14 0.00028 0.00119 0.00251 0.04153 15 R15 0.00252 0.00174 0.00412 0.06078 16 R16 0.00201 -0.00158 -0.00141 0.06934 17 A1 0.09499 0.00778 0.00668 0.09186 18 A2 -0.00168 0.00974 0.00003 0.09728 19 A3 -0.00339 0.00813 -0.00173 0.10647 20 A4 -0.02947 0.01462 0.00541 0.10943 21 A5 0.00858 -0.04381 -0.00016 0.11466 22 A6 -0.01485 -0.00586 -0.00033 0.12367 23 A7 -0.01775 0.01234 -0.00676 0.13580 24 A8 0.00707 -0.00084 -0.00119 0.13766 25 A9 0.01113 -0.01243 -0.00059 0.15766 26 A10 -0.06780 -0.01722 -0.00399 0.15928 27 A11 0.00792 -0.07560 -0.00854 0.17585 28 A12 0.00577 0.01919 -0.00264 0.21579 29 A13 0.01216 0.02455 0.00026 0.36029 30 A14 -0.00614 0.03012 -0.00026 0.36030 31 A15 0.00988 0.01584 0.00133 0.36031 32 A16 -0.07180 0.00642 0.00000 0.36044 33 A17 -0.00095 -0.01230 -0.00144 0.36058 34 A18 0.02773 -0.00867 -0.00059 0.36059 35 A19 0.00486 -0.03961 -0.00150 0.36059 36 A20 -0.01414 0.04846 -0.00908 0.36089 37 A21 0.01350 -0.00797 -0.00030 0.36369 38 A22 -0.00930 -0.03564 0.00662 0.36386 39 A23 0.00499 0.01385 -0.01321 0.41404 40 A24 0.00567 0.01726 0.00317 0.44626 41 A25 0.09233 -0.06414 -0.00044 0.46545 42 A26 0.00634 0.06020 -0.01161 0.46815 43 A27 -0.02668 -0.01619 0.000001000.00000 44 A28 -0.00788 -0.00289 0.000001000.00000 45 A29 -0.00028 -0.01313 0.000001000.00000 46 A30 -0.01569 0.01376 0.000001000.00000 47 D1 -0.08100 0.07568 0.000001000.00000 48 D2 -0.07502 0.06440 0.000001000.00000 49 D3 -0.07593 0.05894 0.000001000.00000 50 D4 -0.06994 0.04765 0.000001000.00000 51 D5 0.00535 0.01244 0.000001000.00000 52 D6 0.01134 0.00115 0.000001000.00000 53 D7 -0.00583 0.06610 0.000001000.00000 54 D8 -0.03752 0.04081 0.000001000.00000 55 D9 -0.08020 0.12180 0.000001000.00000 56 D10 0.07251 0.07830 0.000001000.00000 57 D11 0.04081 0.05301 0.000001000.00000 58 D12 -0.00187 0.13399 0.000001000.00000 59 D13 0.03073 0.02652 0.000001000.00000 60 D14 -0.00096 0.00123 0.000001000.00000 61 D15 -0.04365 0.08221 0.000001000.00000 62 D16 -0.06975 0.01011 0.000001000.00000 63 D17 -0.04838 0.09918 0.000001000.00000 64 D18 0.01347 -0.00059 0.000001000.00000 65 D19 -0.07553 0.02082 0.000001000.00000 66 D20 -0.05416 0.10989 0.000001000.00000 67 D21 0.00769 0.01012 0.000001000.00000 68 D22 -0.00017 0.17591 0.000001000.00000 69 D23 -0.04656 0.22409 0.000001000.00000 70 D24 -0.09424 0.26125 0.000001000.00000 71 D25 0.08623 0.36320 0.000001000.00000 72 D26 0.03984 0.41138 0.000001000.00000 73 D27 -0.00784 0.44855 0.000001000.00000 74 D28 0.04608 0.18185 0.000001000.00000 75 D29 -0.00031 0.23003 0.000001000.00000 76 D30 -0.04800 0.26720 0.000001000.00000 77 D31 0.06456 0.01158 0.000001000.00000 78 D32 0.07438 -0.01569 0.000001000.00000 79 D33 -0.01819 0.04610 0.000001000.00000 80 D34 -0.00837 0.01883 0.000001000.00000 81 D35 0.03288 0.05611 0.000001000.00000 82 D36 0.04270 0.02884 0.000001000.00000 83 D37 0.08284 0.05502 0.000001000.00000 84 D38 -0.00367 0.01955 0.000001000.00000 85 D39 0.07531 0.02406 0.000001000.00000 86 D40 0.07313 0.08235 0.000001000.00000 87 D41 -0.01338 0.04689 0.000001000.00000 88 D42 0.06560 0.05139 0.000001000.00000 RFO step: Lambda0=8.225032504D-03 Lambda=-3.96267638D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.08405960 RMS(Int)= 0.06320895 Iteration 2 RMS(Cart)= 0.04333446 RMS(Int)= 0.01861145 Iteration 3 RMS(Cart)= 0.01749379 RMS(Int)= 0.00316645 Iteration 4 RMS(Cart)= 0.00041677 RMS(Int)= 0.00314391 Iteration 5 RMS(Cart)= 0.00000309 RMS(Int)= 0.00314391 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00314391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60258 -0.01609 0.00000 -0.00496 -0.00312 2.59946 R2 6.18323 -0.00321 0.00000 0.04159 0.04073 6.22395 R3 2.03498 -0.00407 0.00000 -0.00138 -0.00138 2.03359 R4 2.01739 0.00462 0.00000 -0.00002 -0.00002 2.01736 R5 2.65649 -0.00292 0.00000 -0.01251 -0.01273 2.64376 R6 2.02313 0.00526 0.00000 0.00243 0.00243 2.02556 R7 7.46940 -0.03663 0.00000 -0.16063 -0.16121 7.30819 R8 2.03939 -0.00403 0.00000 -0.00432 -0.00432 2.03507 R9 2.01917 0.00226 0.00000 0.00264 0.00264 2.02181 R10 2.60447 -0.00532 0.00000 -0.00033 -0.00017 2.60430 R11 2.01841 0.00359 0.00000 -0.00132 -0.00132 2.01710 R12 2.03375 -0.00326 0.00000 -0.00081 -0.00081 2.03294 R13 2.65521 -0.00067 0.00000 -0.01168 -0.00977 2.64544 R14 2.02843 0.00258 0.00000 0.00215 0.00215 2.03059 R15 2.01525 0.00338 0.00000 0.00277 0.00277 2.01802 R16 2.03428 -0.00275 0.00000 -0.00199 -0.00199 2.03229 A1 0.97400 -0.00394 0.00000 -0.06485 -0.06221 0.91179 A2 2.12928 0.00009 0.00000 -0.01403 -0.01444 2.11485 A3 2.09738 0.00045 0.00000 0.00363 0.00397 2.10135 A4 2.27889 0.00372 0.00000 0.00593 0.00472 2.28361 A5 1.69476 -0.00288 0.00000 0.03967 0.03747 1.73223 A6 2.01919 0.00048 0.00000 0.01072 0.01042 2.02961 A7 2.24365 -0.00148 0.00000 -0.02004 -0.02026 2.22339 A8 2.00977 0.00436 0.00000 0.01470 0.01492 2.02469 A9 2.02465 -0.00309 0.00000 0.00360 0.00345 2.02810 A10 0.86840 0.00766 0.00000 0.06203 0.06726 0.93567 A11 2.02194 -0.00263 0.00000 0.09851 0.10956 2.13150 A12 2.13618 -0.00133 0.00000 -0.03494 -0.03836 2.09781 A13 2.44597 -0.00396 0.00000 -0.05096 -0.06700 2.37897 A14 1.69707 -0.00253 0.00000 -0.04444 -0.04959 1.64748 A15 2.04297 0.00351 0.00000 -0.01535 -0.02968 2.01329 A16 0.83122 -0.00161 0.00000 -0.01699 -0.01573 0.81549 A17 1.70565 -0.00258 0.00000 0.00638 0.00769 1.71334 A18 2.27445 0.00208 0.00000 0.01909 0.01648 2.29094 A19 2.13928 -0.00276 0.00000 0.04256 0.04217 2.18145 A20 2.12871 0.00063 0.00000 -0.06222 -0.06116 2.06755 A21 2.01077 0.00218 0.00000 0.01900 0.01834 2.02911 A22 2.24013 0.00097 0.00000 0.03690 0.03802 2.27815 A23 2.02169 -0.00037 0.00000 -0.01542 -0.01625 2.00544 A24 2.00689 -0.00051 0.00000 -0.01811 -0.01854 1.98836 A25 1.05689 0.00273 0.00000 0.05970 0.06113 1.11802 A26 1.71911 -0.00302 0.00000 -0.08018 -0.08188 1.63723 A27 2.24613 0.00276 0.00000 0.03969 0.03822 2.28435 A28 2.16230 -0.00342 0.00000 -0.01515 -0.01363 2.14868 A29 2.04429 0.00109 0.00000 0.02986 0.02656 2.07085 A30 2.02084 0.00102 0.00000 -0.01325 -0.01214 2.00870 D1 -1.18608 0.00977 0.00000 0.00515 0.00730 -1.17878 D2 1.84144 0.00719 0.00000 -0.01366 -0.01136 1.83008 D3 2.99965 0.00644 0.00000 0.01305 0.01241 3.01207 D4 -0.25601 0.00386 0.00000 -0.00576 -0.00625 -0.26226 D5 0.16077 0.00234 0.00000 0.00989 0.01078 0.17155 D6 -3.09489 -0.00024 0.00000 -0.00891 -0.00788 -3.10277 D7 -3.12566 0.00404 0.00000 -0.04654 -0.04601 3.11152 D8 -0.95675 0.00126 0.00000 -0.02977 -0.02977 -0.98651 D9 1.36620 0.00179 0.00000 -0.11222 -0.11353 1.25266 D10 -1.29014 -0.00036 0.00000 -0.11454 -0.11357 -1.40371 D11 0.87877 -0.00314 0.00000 -0.09777 -0.09733 0.78144 D12 -3.08147 -0.00261 0.00000 -0.18022 -0.18109 3.02062 D13 1.03089 0.00032 0.00000 -0.04024 -0.03977 0.99113 D14 -3.08338 -0.00246 0.00000 -0.02347 -0.02352 -3.10690 D15 -0.76044 -0.00193 0.00000 -0.10592 -0.10729 -0.86772 D16 1.08732 0.00073 0.00000 -0.01580 -0.01651 1.07080 D17 -2.83916 -0.00386 0.00000 -0.16330 -0.16169 -3.00086 D18 -0.13486 -0.00415 0.00000 -0.04349 -0.04071 -0.17557 D19 -1.93939 0.00292 0.00000 0.00255 0.00156 -1.93784 D20 0.41731 -0.00167 0.00000 -0.14495 -0.14362 0.27369 D21 3.12162 -0.00196 0.00000 -0.02515 -0.02264 3.09898 D22 -3.13696 0.00368 0.00000 -0.16142 -0.16325 2.98298 D23 0.91731 0.00414 0.00000 -0.22574 -0.22662 0.69068 D24 -1.39967 0.00187 0.00000 -0.28340 -0.28498 -1.68465 D25 1.69829 -0.00544 0.00000 -0.47637 -0.47207 1.22621 D26 -0.53063 -0.00498 0.00000 -0.54068 -0.53545 -1.06609 D27 -2.84761 -0.00725 0.00000 -0.59834 -0.59381 2.84176 D28 -0.92259 0.00062 0.00000 -0.19688 -0.20030 -1.12289 D29 3.13167 0.00107 0.00000 -0.26119 -0.26368 2.86799 D30 0.81469 -0.00119 0.00000 -0.31885 -0.32204 0.49266 D31 -1.00676 0.00364 0.00000 0.02998 0.02812 -0.97864 D32 1.94210 0.00414 0.00000 0.04953 0.04825 1.99036 D33 0.18840 0.00095 0.00000 -0.02934 -0.03060 0.15780 D34 3.13726 0.00145 0.00000 -0.00979 -0.01046 3.12680 D35 -3.05897 0.00159 0.00000 -0.03611 -0.03725 -3.09622 D36 -0.11011 0.00209 0.00000 -0.01656 -0.01711 -0.12722 D37 1.17288 -0.00145 0.00000 -0.09967 -0.10154 1.07134 D38 -0.22224 -0.00176 0.00000 -0.04545 -0.04605 -0.26828 D39 -2.99569 0.00211 0.00000 -0.04803 -0.04659 -3.04228 D40 -1.77735 -0.00196 0.00000 -0.11926 -0.12166 -1.89901 D41 3.11072 -0.00227 0.00000 -0.06504 -0.06616 3.04455 D42 0.33726 0.00161 0.00000 -0.06763 -0.06671 0.27056 Item Value Threshold Converged? Maximum Force 0.036627 0.000450 NO RMS Force 0.005363 0.000300 NO Maximum Displacement 0.502997 0.001800 NO RMS Displacement 0.127428 0.001200 NO Predicted change in Energy=-1.149739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593318 -0.311518 0.647489 2 6 0 -1.174852 -1.117303 -0.385858 3 6 0 -0.758302 -0.717191 -1.660081 4 6 0 0.900142 0.236925 1.700790 5 6 0 1.267770 0.408163 0.383675 6 6 0 1.428329 -0.527654 -0.645015 7 1 0 -2.004662 -0.730670 1.549245 8 1 0 -1.047614 -2.155271 -0.150576 9 1 0 1.301765 1.429846 0.052549 10 1 0 1.504892 -1.578476 -0.470952 11 1 0 1.814865 -0.192755 -1.591065 12 1 0 -1.776660 0.727128 0.482417 13 1 0 -0.568031 -1.425156 -2.448953 14 1 0 -0.891646 0.296177 -1.976282 15 1 0 0.802250 -0.706039 2.191280 16 1 0 0.795071 1.109392 2.321336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375576 0.000000 3 C 2.487308 1.399017 0.000000 4 C 2.761806 3.239388 3.867328 0.000000 5 C 2.961986 2.980877 3.090037 1.378138 0.000000 6 C 3.293574 2.681679 2.418189 2.523166 1.399906 7 H 1.076131 2.140722 3.442872 3.065467 3.655722 8 H 2.081856 1.071879 2.104846 3.597765 3.495371 9 H 3.430424 3.579637 3.433184 2.073900 1.074540 10 H 3.529164 2.720468 2.697755 2.894455 2.175626 11 H 4.079331 3.353464 2.626973 3.443495 2.135419 12 H 1.067543 2.125559 2.777302 2.981610 3.062685 13 H 3.446644 2.172411 1.076911 4.705148 3.841224 14 H 2.783130 2.146528 1.069897 4.090829 3.200784 15 H 2.877097 3.274097 4.155530 1.067401 2.173843 16 H 3.244249 4.020903 4.647693 1.075786 2.114166 6 7 8 9 10 6 C 0.000000 7 H 4.079390 0.000000 8 H 3.003981 2.415537 0.000000 9 H 2.081927 4.223788 4.291143 0.000000 10 H 1.067888 4.137262 2.636402 3.060280 0.000000 11 H 1.075444 4.973901 3.757694 2.365920 1.808579 12 H 3.621814 1.820792 3.039804 3.186738 4.122293 13 H 2.836399 4.304859 2.458781 4.231393 2.869321 14 H 2.798796 3.836999 3.060576 3.195688 3.394663 15 H 2.910046 2.879509 3.317613 3.063608 2.888309 16 H 3.446762 3.438089 4.490418 2.346662 3.940222 11 12 13 14 15 11 H 0.000000 12 H 4.247889 0.000000 13 H 2.816554 3.832237 0.000000 14 H 2.777166 2.648428 1.814148 0.000000 15 H 3.949049 3.409539 4.891479 4.608937 0.000000 16 H 4.247641 3.184579 5.571143 4.687841 1.820098 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 -0.731937 1.551887 -0.181190 2 6 0 -1.352001 0.451040 0.362744 3 6 0 -1.695524 -0.738689 -0.288243 4 6 0 1.871384 0.690613 0.148212 5 6 0 1.386267 -0.514371 -0.312159 6 6 0 0.540583 -1.447760 0.298855 7 1 0 -0.619316 2.462388 0.381270 8 1 0 -1.484011 0.463676 1.426388 9 1 0 1.568059 -0.707206 -1.353505 10 1 0 0.330705 -1.447068 1.345916 11 1 0 0.353586 -2.380301 -0.203120 12 1 0 -0.596458 1.628743 -1.237308 13 1 0 -2.293098 -1.498929 0.185758 14 1 0 -1.626019 -0.808602 -1.353588 15 1 0 1.769609 1.049497 1.148307 16 1 0 2.484315 1.281476 -0.509444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5504691 2.9527060 2.0261056 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 219.0208876066 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.004068 0.006543 -0.019645 Ang= 2.42 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=4723970. 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) = -231.578240207 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0031 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 0.003274740 -0.013153280 -0.019357780 2 6 -0.023257308 0.005032603 0.022637318 3 6 0.039773826 0.008384714 0.028145429 4 6 -0.005810852 0.000218393 -0.037034777 5 6 -0.004268739 0.004822087 0.018683516 6 6 -0.025228619 -0.000153621 -0.023431460 7 1 0.006294785 0.000068112 -0.001270516 8 1 -0.003772742 -0.005283768 -0.002120577 9 1 0.004370626 0.002877846 0.001145309 10 1 0.002207220 -0.001914607 0.004620162 11 1 0.005863577 -0.000476664 0.004440725 12 1 -0.000096023 0.004412012 0.000350833 13 1 0.001110837 -0.000546631 0.006127388 14 1 -0.002053732 0.002696071 0.000054506 15 1 0.003660744 -0.004501114 -0.002309592 16 1 -0.002068341 -0.002482154 -0.000680482 ------------------------------------------------------------------- Cartesian Forces: Max 0.039773826 RMS 0.012402872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035237650 RMS 0.006325739 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 --- 0.00321 0.00803 0.01049 0.02128 0.02185 Eigenvalues --- 0.02195 0.02365 0.02432 0.02582 0.02834 Eigenvalues --- 0.03013 0.03268 0.03648 0.04096 0.05698 Eigenvalues --- 0.07105 0.08640 0.09485 0.10498 0.11250 Eigenvalues --- 0.11477 0.12362 0.13556 0.13800 0.15833 Eigenvalues --- 0.15896 0.17758 0.21536 0.36029 0.36030 Eigenvalues --- 0.36031 0.36044 0.36058 0.36059 0.36059 Eigenvalues --- 0.36085 0.36369 0.36384 0.41599 0.44677 Eigenvalues --- 0.46580 0.467831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 R7 D30 D25 1 0.42756 0.37780 0.34869 0.30135 0.29138 D29 D24 D23 D28 D12 1 0.25159 0.23688 0.18712 0.16516 0.14724 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04235 0.01093 -0.02049 0.00321 2 R2 -0.64206 0.05942 -0.03552 0.00803 3 R3 0.00197 -0.00014 -0.00205 0.01049 4 R4 0.00223 0.00086 -0.00839 0.02128 5 R5 -0.04136 -0.00596 0.00102 0.02185 6 R6 0.00032 0.00030 0.00063 0.02195 7 R7 0.66072 0.34869 0.00411 0.02365 8 R8 -0.00160 0.00309 0.00011 0.02432 9 R9 -0.00084 -0.00325 -0.00668 0.02582 10 R10 -0.03848 0.00991 -0.00305 0.02834 11 R11 -0.00068 0.00317 -0.00471 0.03013 12 R12 -0.00153 -0.00155 0.00706 0.03268 13 R13 0.03397 -0.01224 0.00553 0.03648 14 R14 0.00015 -0.00155 0.00391 0.04096 15 R15 0.00221 -0.00091 0.01048 0.05698 16 R16 0.00201 -0.00015 0.00406 0.07105 17 A1 0.09687 0.10121 0.00596 0.08640 18 A2 -0.00369 0.00822 0.00113 0.09485 19 A3 -0.00284 -0.01573 -0.00230 0.10498 20 A4 -0.02788 -0.00189 0.00438 0.11250 21 A5 0.00681 -0.02714 0.00144 0.11477 22 A6 -0.01286 -0.01021 0.00026 0.12362 23 A7 -0.01214 0.02165 -0.00512 0.13556 24 A8 0.00469 -0.00600 -0.00297 0.13800 25 A9 0.00802 -0.01074 0.00232 0.15833 26 A10 -0.07672 -0.09673 -0.00075 0.15896 27 A11 -0.00467 -0.04992 0.02290 0.17758 28 A12 0.00647 0.03785 -0.00416 0.21536 29 A13 0.02416 0.04292 0.00037 0.36029 30 A14 -0.00323 0.03028 -0.00073 0.36030 31 A15 0.01404 0.01656 0.00062 0.36031 32 A16 -0.06906 0.04726 0.00029 0.36044 33 A17 0.00224 -0.00428 -0.00086 0.36058 34 A18 0.02020 -0.02099 -0.00083 0.36059 35 A19 0.00153 -0.04038 -0.00069 0.36059 36 A20 -0.00823 0.04833 -0.00807 0.36085 37 A21 0.01131 -0.01165 0.00018 0.36369 38 A22 -0.01180 -0.02313 0.00553 0.36384 39 A23 0.00615 0.01449 -0.00687 0.41599 40 A24 0.00648 0.00801 0.00148 0.44677 41 A25 0.08598 -0.06869 -0.00949 0.46580 42 A26 0.00584 0.06116 -0.02375 0.46783 43 A27 -0.02629 -0.05267 0.000001000.00000 44 A28 -0.00747 0.01447 0.000001000.00000 45 A29 0.00158 -0.00378 0.000001000.00000 46 A30 -0.01717 0.00838 0.000001000.00000 47 D1 -0.08197 -0.07038 0.000001000.00000 48 D2 -0.07590 -0.02518 0.000001000.00000 49 D3 -0.07249 -0.08903 0.000001000.00000 50 D4 -0.06643 -0.04382 0.000001000.00000 51 D5 0.00582 -0.01768 0.000001000.00000 52 D6 0.01189 0.02753 0.000001000.00000 53 D7 -0.00312 0.01653 0.000001000.00000 54 D8 -0.03735 0.01750 0.000001000.00000 55 D9 -0.07708 0.06053 0.000001000.00000 56 D10 0.07912 0.10325 0.000001000.00000 57 D11 0.04488 0.10422 0.000001000.00000 58 D12 0.00515 0.14724 0.000001000.00000 59 D13 0.03354 0.04367 0.000001000.00000 60 D14 -0.00070 0.04463 0.000001000.00000 61 D15 -0.04043 0.08766 0.000001000.00000 62 D16 -0.06351 0.01057 0.000001000.00000 63 D17 -0.04879 0.06472 0.000001000.00000 64 D18 0.01379 0.08498 0.000001000.00000 65 D19 -0.06937 -0.03503 0.000001000.00000 66 D20 -0.05465 0.01912 0.000001000.00000 67 D21 0.00794 0.03938 0.000001000.00000 68 D22 0.01016 0.10069 0.000001000.00000 69 D23 -0.03364 0.18712 0.000001000.00000 70 D24 -0.07906 0.23688 0.000001000.00000 71 D25 0.10182 0.29138 0.000001000.00000 72 D26 0.05802 0.37780 0.000001000.00000 73 D27 0.01260 0.42756 0.000001000.00000 74 D28 0.05342 0.16516 0.000001000.00000 75 D29 0.00961 0.25159 0.000001000.00000 76 D30 -0.03580 0.30135 0.000001000.00000 77 D31 0.06358 -0.06705 0.000001000.00000 78 D32 0.07085 -0.07045 0.000001000.00000 79 D33 -0.01786 0.03725 0.000001000.00000 80 D34 -0.01060 0.03386 0.000001000.00000 81 D35 0.03370 -0.00378 0.000001000.00000 82 D36 0.04096 -0.00717 0.000001000.00000 83 D37 0.07607 0.09626 0.000001000.00000 84 D38 -0.00420 0.07636 0.000001000.00000 85 D39 0.07357 0.01335 0.000001000.00000 86 D40 0.06887 0.09907 0.000001000.00000 87 D41 -0.01140 0.07918 0.000001000.00000 88 D42 0.06637 0.01617 0.000001000.00000 RFO step: Lambda0=2.216367017D-02 Lambda=-3.77754972D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.08890441 RMS(Int)= 0.04622273 Iteration 2 RMS(Cart)= 0.04082806 RMS(Int)= 0.00263723 Iteration 3 RMS(Cart)= 0.00258821 RMS(Int)= 0.00106122 Iteration 4 RMS(Cart)= 0.00000869 RMS(Int)= 0.00106119 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59946 -0.02031 0.00000 -0.02772 -0.02586 2.57360 R2 6.22395 -0.00563 0.00000 -0.01336 -0.01505 6.20890 R3 2.03359 -0.00350 0.00000 -0.00785 -0.00785 2.02574 R4 2.01736 0.00425 0.00000 0.01014 0.01014 2.02750 R5 2.64376 0.00598 0.00000 0.00228 0.00313 2.64689 R6 2.02556 0.00420 0.00000 0.00973 0.00973 2.03528 R7 7.30819 -0.03524 0.00000 -0.20446 -0.20490 7.10329 R8 2.03507 -0.00393 0.00000 -0.00478 -0.00478 2.03029 R9 2.02181 0.00279 0.00000 0.00254 0.00254 2.02435 R10 2.60430 -0.01068 0.00000 -0.01425 -0.01348 2.59083 R11 2.01710 0.00258 0.00000 0.00946 0.00946 2.02656 R12 2.03294 -0.00220 0.00000 -0.00696 -0.00696 2.02598 R13 2.64544 0.01231 0.00000 0.00024 0.00198 2.64742 R14 2.03059 0.00252 0.00000 0.00368 0.00368 2.03427 R15 2.01802 0.00280 0.00000 0.00522 0.00522 2.02324 R16 2.03229 -0.00195 0.00000 -0.00455 -0.00455 2.02774 A1 0.91179 -0.00880 0.00000 0.01892 0.02122 0.93301 A2 2.11485 0.00295 0.00000 0.01494 0.01340 2.12825 A3 2.10135 -0.00027 0.00000 0.00126 0.00144 2.10279 A4 2.28361 0.00531 0.00000 0.03134 0.03105 2.31466 A5 1.73223 -0.00259 0.00000 -0.05242 -0.05364 1.67858 A6 2.02961 -0.00076 0.00000 -0.00888 -0.00829 2.02132 A7 2.22339 -0.00316 0.00000 0.01264 0.01349 2.23688 A8 2.02469 0.00376 0.00000 0.00921 0.00898 2.03366 A9 2.02810 -0.00095 0.00000 -0.02161 -0.02213 2.00596 A10 0.93567 0.01329 0.00000 -0.02453 -0.02211 0.91356 A11 2.13150 -0.00718 0.00000 -0.06993 -0.06947 2.06203 A12 2.09781 0.00088 0.00000 0.03314 0.03298 2.13079 A13 2.37897 -0.00664 0.00000 0.01543 0.01104 2.39000 A14 1.64748 -0.00238 0.00000 0.02376 0.02366 1.67114 A15 2.01329 0.00477 0.00000 0.02804 0.02694 2.04023 A16 0.81549 -0.00683 0.00000 0.01232 0.01448 0.82997 A17 1.71334 -0.00163 0.00000 -0.01286 -0.01155 1.70179 A18 2.29094 0.00408 0.00000 -0.00605 -0.00817 2.28276 A19 2.18145 -0.00433 0.00000 -0.06186 -0.06224 2.11921 A20 2.06755 0.00420 0.00000 0.06413 0.06454 2.13209 A21 2.02911 0.00043 0.00000 -0.00398 -0.00414 2.02497 A22 2.27815 0.00008 0.00000 -0.04067 -0.03926 2.23889 A23 2.00544 -0.00049 0.00000 0.01862 0.01769 2.02313 A24 1.98836 0.00045 0.00000 0.01896 0.01830 2.00666 A25 1.11802 0.00770 0.00000 -0.07880 -0.07915 1.03887 A26 1.63723 -0.00304 0.00000 0.06240 0.06134 1.69857 A27 2.28435 0.00193 0.00000 -0.02266 -0.02309 2.26126 A28 2.14868 -0.00170 0.00000 -0.00796 -0.00646 2.14222 A29 2.07085 -0.00294 0.00000 -0.00099 -0.00295 2.06789 A30 2.00870 0.00191 0.00000 0.01532 0.01543 2.02414 D1 -1.17878 0.01301 0.00000 0.08209 0.08253 -1.09625 D2 1.83008 0.00978 0.00000 0.08281 0.08403 1.91411 D3 3.01207 0.01000 0.00000 0.04504 0.04408 3.05615 D4 -0.26226 0.00677 0.00000 0.04576 0.04558 -0.21668 D5 0.17155 0.00260 0.00000 0.01783 0.01832 0.18988 D6 -3.10277 -0.00063 0.00000 0.01855 0.01982 -3.08295 D7 3.11152 0.00427 0.00000 0.07587 0.07594 -3.09573 D8 -0.98651 0.00198 0.00000 0.05318 0.05245 -0.93406 D9 1.25266 0.00287 0.00000 0.13131 0.13033 1.38300 D10 -1.40371 -0.00110 0.00000 0.09207 0.09328 -1.31043 D11 0.78144 -0.00338 0.00000 0.06938 0.06980 0.85124 D12 3.02062 -0.00249 0.00000 0.14752 0.14767 -3.11489 D13 0.99113 0.00003 0.00000 0.03722 0.03734 1.02846 D14 -3.10690 -0.00226 0.00000 0.01453 0.01385 -3.09305 D15 -0.86772 -0.00137 0.00000 0.09266 0.09173 -0.77600 D16 1.07080 0.00232 0.00000 0.00942 0.01108 1.08188 D17 -3.00086 0.00027 0.00000 0.05473 0.05677 -2.94409 D18 -0.17557 -0.00469 0.00000 0.02690 0.02769 -0.14788 D19 -1.93784 0.00525 0.00000 0.00667 0.00761 -1.93023 D20 0.27369 0.00320 0.00000 0.05199 0.05330 0.32699 D21 3.09898 -0.00176 0.00000 0.02415 0.02422 3.12319 D22 2.98298 0.00411 0.00000 0.20344 0.20342 -3.09678 D23 0.69068 0.00447 0.00000 0.29044 0.29125 0.98194 D24 -1.68465 0.00146 0.00000 0.32231 0.32293 -1.36172 D25 1.22621 -0.00075 0.00000 0.34305 0.34245 1.56866 D26 -1.06609 -0.00039 0.00000 0.43005 0.43028 -0.63581 D27 2.84176 -0.00340 0.00000 0.46192 0.46196 -2.97946 D28 -1.12289 0.00171 0.00000 0.23708 0.23623 -0.88666 D29 2.86799 0.00207 0.00000 0.32408 0.32406 -3.09113 D30 0.49266 -0.00094 0.00000 0.35595 0.35574 0.84840 D31 -0.97864 0.00600 0.00000 -0.00157 -0.00219 -0.98083 D32 1.99036 0.00629 0.00000 -0.02233 -0.02256 1.96780 D33 0.15780 0.00065 0.00000 0.07409 0.07318 0.23098 D34 3.12680 0.00095 0.00000 0.05332 0.05280 -3.10358 D35 -3.09622 0.00405 0.00000 0.05552 0.05443 -3.04179 D36 -0.12722 0.00434 0.00000 0.03475 0.03405 -0.09317 D37 1.07134 0.00045 0.00000 0.07702 0.07587 1.14720 D38 -0.26828 -0.00257 0.00000 0.04872 0.04872 -0.21956 D39 -3.04228 0.00586 0.00000 0.02499 0.02567 -3.01661 D40 -1.89901 0.00023 0.00000 0.09758 0.09606 -1.80295 D41 3.04455 -0.00278 0.00000 0.06928 0.06892 3.11347 D42 0.27056 0.00564 0.00000 0.04555 0.04587 0.31642 Item Value Threshold Converged? Maximum Force 0.035238 0.000450 NO RMS Force 0.006326 0.000300 NO Maximum Displacement 0.367195 0.001800 NO RMS Displacement 0.121449 0.001200 NO Predicted change in Energy=-7.717439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555072 -0.219723 0.645097 2 6 0 -1.172287 -1.080371 -0.338522 3 6 0 -0.706540 -0.774177 -1.623519 4 6 0 0.860270 0.146453 1.666901 5 6 0 1.200342 0.428472 0.369027 6 6 0 1.441337 -0.468766 -0.679569 7 1 0 -1.970408 -0.565236 1.570975 8 1 0 -1.111824 -2.121582 -0.069806 9 1 0 1.114998 1.460173 0.073836 10 1 0 1.572494 -1.519855 -0.523671 11 1 0 1.811885 -0.081713 -1.609240 12 1 0 -1.688324 0.823699 0.433799 13 1 0 -0.623095 -1.573783 -2.336235 14 1 0 -0.729118 0.222970 -2.014349 15 1 0 0.945326 -0.846042 2.064110 16 1 0 0.610018 0.915081 2.371163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361891 0.000000 3 C 2.484762 1.400675 0.000000 4 C 2.648026 3.107750 3.758898 0.000000 5 C 2.844060 2.899414 3.008788 1.371007 0.000000 6 C 3.285610 2.705810 2.365945 2.494404 1.400952 7 H 1.071976 2.132731 3.441774 2.920349 3.533523 8 H 2.079573 1.077025 2.096134 3.471208 3.470080 9 H 3.205879 3.443265 3.345345 2.080529 1.076489 10 H 3.583020 2.785902 2.638124 2.842966 2.175175 11 H 4.054317 3.393718 2.611929 3.419172 2.132561 12 H 1.072908 2.118551 2.783822 2.911104 2.916297 13 H 3.404468 2.129771 1.074383 4.602682 3.827844 14 H 2.819721 2.168753 1.071242 4.010437 3.073358 15 H 2.942425 3.211205 4.041341 1.072407 2.136054 16 H 2.992440 3.807997 4.532594 1.072101 2.143319 6 7 8 9 10 6 C 0.000000 7 H 4.088307 0.000000 8 H 3.101974 2.418996 0.000000 9 H 2.096407 3.982892 4.219992 0.000000 10 H 1.070652 4.225043 2.788123 3.073579 0.000000 11 H 1.073036 4.965209 3.883168 2.386590 1.817697 12 H 3.564384 1.817108 3.043131 2.897116 4.128187 13 H 2.868360 4.254258 2.382360 4.246681 2.847614 14 H 2.640267 3.875128 3.069956 3.048270 3.249150 15 H 2.813563 2.970444 3.226835 3.051001 2.746630 16 H 3.451534 3.080623 4.259624 2.414506 3.903247 11 12 13 14 15 11 H 0.000000 12 H 4.152739 0.000000 13 H 2.946850 3.815197 0.000000 14 H 2.591069 2.697106 1.828435 0.000000 15 H 3.850796 3.518815 4.727853 4.536560 0.000000 16 H 4.275710 3.007342 5.465768 4.637350 1.818864 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 -0.652495 1.543172 -0.237857 2 6 0 -1.301908 0.503560 0.355624 3 6 0 -1.670573 -0.723286 -0.210791 4 6 0 1.799305 0.655431 0.223262 5 6 0 1.326395 -0.496429 -0.350526 6 6 0 0.524625 -1.488681 0.228499 7 1 0 -0.486488 2.472401 0.270186 8 1 0 -1.458704 0.578305 1.418550 9 1 0 1.445967 -0.574013 -1.417537 10 1 0 0.343315 -1.544845 1.282191 11 1 0 0.339622 -2.386832 -0.328730 12 1 0 -0.509903 1.560069 -1.301113 13 1 0 -2.338416 -1.356928 0.343087 14 1 0 -1.579019 -0.915761 -1.260615 15 1 0 1.756969 0.810056 1.283618 16 1 0 2.334563 1.394940 -0.338899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5322726 3.1446448 2.1129841 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 221.4344506943 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.003565 -0.001190 0.008224 Ang= -1.04 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=4724155. 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) = -231.586019618 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0028 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 0.003820160 -0.003832697 -0.011042263 2 6 -0.022873284 -0.002821731 0.011502959 3 6 0.037066140 0.009525762 0.030821124 4 6 -0.006423045 -0.006409352 -0.031608384 5 6 0.000861945 0.006303330 0.015273034 6 6 -0.027727347 -0.004003150 -0.019196327 7 1 0.003246655 -0.002245667 0.000341485 8 1 -0.004303792 -0.001397566 -0.001294613 9 1 0.003921851 0.001499019 0.000713572 10 1 0.005639319 0.000566199 0.004531875 11 1 0.005455627 -0.001201642 0.002002544 12 1 0.001139835 0.000762405 0.000934261 13 1 0.006917154 0.002098948 0.000363341 14 1 -0.007472707 0.000372205 -0.000246933 15 1 -0.001006553 -0.001068358 -0.000940776 16 1 0.001738043 0.001852295 -0.002154899 ------------------------------------------------------------------- Cartesian Forces: Max 0.037066140 RMS 0.011186804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031295868 RMS 0.005558344 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00483 0.00734 0.01036 0.01833 0.02176 Eigenvalues --- 0.02195 0.02305 0.02464 0.02663 0.02867 Eigenvalues --- 0.03015 0.03364 0.03525 0.04183 0.05990 Eigenvalues --- 0.07090 0.09172 0.09581 0.10137 0.11147 Eigenvalues --- 0.11695 0.12495 0.13528 0.13784 0.15770 Eigenvalues --- 0.15932 0.18066 0.21644 0.36029 0.36030 Eigenvalues --- 0.36032 0.36044 0.36058 0.36059 0.36061 Eigenvalues --- 0.36095 0.36369 0.36387 0.41333 0.44575 Eigenvalues --- 0.46566 0.467751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D27 D1 D26 D3 1 0.67516 0.24380 -0.23979 0.20773 -0.19843 D18 D25 A10 D2 D17 1 0.18712 0.17338 -0.16559 -0.14341 0.13360 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04220 0.02934 -0.04503 -0.00483 2 R2 -0.64145 0.02288 0.00541 0.00734 3 R3 0.00214 -0.00159 0.00273 0.01036 4 R4 0.00181 0.00200 -0.00473 0.01833 5 R5 -0.03716 -0.02236 -0.00194 0.02176 6 R6 -0.00001 -0.00049 -0.00081 0.02195 7 R7 0.66288 0.67516 0.00058 0.02305 8 R8 -0.00147 0.00337 -0.00017 0.02464 9 R9 -0.00100 -0.00162 -0.00290 0.02663 10 R10 -0.04019 0.02830 0.00160 0.02867 11 R11 -0.00106 0.00040 -0.00471 0.03015 12 R12 -0.00135 0.00046 -0.00118 0.03364 13 R13 0.03426 -0.03022 -0.00125 0.03525 14 R14 0.00002 -0.00268 0.00094 0.04183 15 R15 0.00193 -0.00188 0.00437 0.05990 16 R16 0.00209 -0.00003 0.00153 0.07090 17 A1 0.08948 0.12696 0.00391 0.09172 18 A2 -0.00065 -0.01190 -0.00022 0.09581 19 A3 -0.00255 -0.01094 -0.00063 0.10137 20 A4 -0.02762 -0.06401 0.00252 0.11147 21 A5 0.00693 0.02571 -0.00154 0.11695 22 A6 -0.01379 -0.00285 -0.00051 0.12495 23 A7 -0.01474 0.02548 -0.00298 0.13528 24 A8 0.00545 -0.01125 -0.00092 0.13784 25 A9 0.00969 -0.00430 0.00112 0.15770 26 A10 -0.07063 -0.16559 0.00049 0.15932 27 A11 -0.00015 -0.02393 -0.01525 0.18066 28 A12 0.00492 0.02397 -0.00527 0.21644 29 A13 0.01856 0.08433 0.00025 0.36029 30 A14 -0.00486 0.01065 -0.00005 0.36030 31 A15 0.01245 0.01525 0.00018 0.36032 32 A16 -0.07312 0.06577 -0.00007 0.36044 33 A17 -0.00223 0.00936 0.00025 0.36058 34 A18 0.02583 -0.03350 0.00019 0.36059 35 A19 0.00512 0.00608 -0.00061 0.36061 36 A20 -0.01201 -0.00221 -0.00160 0.36095 37 A21 0.01265 -0.00849 0.00052 0.36369 38 A22 -0.00238 0.02015 0.00125 0.36387 39 A23 0.00131 -0.00914 -0.00111 0.41333 40 A24 0.00205 -0.00490 0.00027 0.44575 41 A25 0.08711 -0.05178 -0.00375 0.46566 42 A26 0.00738 -0.00158 0.01588 0.46775 43 A27 -0.02654 -0.05694 0.000001000.00000 44 A28 -0.00587 0.04360 0.000001000.00000 45 A29 0.00099 0.00238 0.000001000.00000 46 A30 -0.01608 0.00036 0.000001000.00000 47 D1 -0.08112 -0.23979 0.000001000.00000 48 D2 -0.07639 -0.14341 0.000001000.00000 49 D3 -0.07052 -0.19843 0.000001000.00000 50 D4 -0.06579 -0.10205 0.000001000.00000 51 D5 0.00595 -0.08560 0.000001000.00000 52 D6 0.01067 0.01078 0.000001000.00000 53 D7 -0.00930 -0.05300 0.000001000.00000 54 D8 -0.04177 0.01207 0.000001000.00000 55 D9 -0.08325 -0.04277 0.000001000.00000 56 D10 0.07498 0.06430 0.000001000.00000 57 D11 0.04252 0.12938 0.000001000.00000 58 D12 0.00103 0.07454 0.000001000.00000 59 D13 0.03228 0.02847 0.000001000.00000 60 D14 -0.00019 0.09354 0.000001000.00000 61 D15 -0.04167 0.03870 0.000001000.00000 62 D16 -0.06725 0.02341 0.000001000.00000 63 D17 -0.04789 0.13360 0.000001000.00000 64 D18 0.01184 0.18712 0.000001000.00000 65 D19 -0.07168 -0.07120 0.000001000.00000 66 D20 -0.05232 0.03899 0.000001000.00000 67 D21 0.00741 0.09251 0.000001000.00000 68 D22 0.00244 -0.09798 0.000001000.00000 69 D23 -0.04447 -0.06363 0.000001000.00000 70 D24 -0.08914 -0.02757 0.000001000.00000 71 D25 0.08919 0.17338 0.000001000.00000 72 D26 0.04228 0.20773 0.000001000.00000 73 D27 -0.00239 0.24380 0.000001000.00000 74 D28 0.04501 -0.00107 0.000001000.00000 75 D29 -0.00190 0.03329 0.000001000.00000 76 D30 -0.04658 0.06935 0.000001000.00000 77 D31 0.06608 -0.12631 0.000001000.00000 78 D32 0.07283 -0.08706 0.000001000.00000 79 D33 -0.01666 -0.05243 0.000001000.00000 80 D34 -0.00990 -0.01318 0.000001000.00000 81 D35 0.03859 -0.09663 0.000001000.00000 82 D36 0.04535 -0.05738 0.000001000.00000 83 D37 0.07767 0.04550 0.000001000.00000 84 D38 -0.00476 0.12002 0.000001000.00000 85 D39 0.06972 -0.03757 0.000001000.00000 86 D40 0.07103 0.00699 0.000001000.00000 87 D41 -0.01139 0.08151 0.000001000.00000 88 D42 0.06309 -0.07608 0.000001000.00000 RFO step: Lambda0=4.268149031D-02 Lambda=-7.07731426D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.07189937 RMS(Int)= 0.00728046 Iteration 2 RMS(Cart)= 0.01074134 RMS(Int)= 0.00176186 Iteration 3 RMS(Cart)= 0.00004076 RMS(Int)= 0.00176127 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00176127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57360 -0.01148 0.00000 0.00171 0.00163 2.57523 R2 6.20890 -0.00362 0.00000 -0.02523 -0.02406 6.18485 R3 2.02574 -0.00024 0.00000 -0.00104 -0.00104 2.02470 R4 2.02750 0.00042 0.00000 0.00163 0.00163 2.02913 R5 2.64689 0.00686 0.00000 -0.00467 -0.00465 2.64224 R6 2.03528 0.00079 0.00000 0.00084 0.00084 2.03612 R7 7.10329 -0.03130 0.00000 0.25509 0.25413 7.35742 R8 2.03029 -0.00127 0.00000 0.00080 0.00080 2.03109 R9 2.02435 0.00059 0.00000 -0.00088 -0.00088 2.02348 R10 2.59083 -0.00786 0.00000 0.00509 0.00510 2.59593 R11 2.02656 0.00056 0.00000 0.00181 0.00181 2.02837 R12 2.02598 -0.00049 0.00000 -0.00088 -0.00088 2.02509 R13 2.64742 0.01022 0.00000 -0.00780 -0.00782 2.63960 R14 2.03427 0.00093 0.00000 -0.00045 -0.00045 2.03382 R15 2.02324 0.00079 0.00000 -0.00012 -0.00012 2.02312 R16 2.02774 -0.00028 0.00000 -0.00040 -0.00040 2.02735 A1 0.93301 -0.00898 0.00000 0.04922 0.04970 0.98271 A2 2.12825 0.00368 0.00000 0.01014 0.01103 2.13928 A3 2.10279 -0.00139 0.00000 -0.01349 -0.01455 2.08824 A4 2.31466 0.00572 0.00000 -0.01823 -0.01939 2.29527 A5 1.67858 -0.00224 0.00000 -0.00118 -0.00050 1.67809 A6 2.02132 -0.00079 0.00000 -0.00493 -0.00533 2.01599 A7 2.23688 -0.00466 0.00000 -0.00030 -0.00074 2.23613 A8 2.03366 0.00265 0.00000 0.00289 0.00260 2.03627 A9 2.00596 0.00160 0.00000 0.00238 0.00215 2.00812 A10 0.91356 0.01264 0.00000 -0.08094 -0.07822 0.83534 A11 2.06203 -0.00637 0.00000 -0.05858 -0.05020 2.01183 A12 2.13079 0.00108 0.00000 0.02028 0.01730 2.14809 A13 2.39000 -0.00501 0.00000 0.05799 0.04850 2.43850 A14 1.67114 -0.00142 0.00000 0.01618 0.01490 1.68603 A15 2.04023 0.00317 0.00000 0.02796 0.02256 2.06280 A16 0.82997 -0.00679 0.00000 0.02370 0.02346 0.85342 A17 1.70179 -0.00185 0.00000 -0.00690 -0.00684 1.69495 A18 2.28276 0.00498 0.00000 -0.00298 -0.00305 2.27972 A19 2.11921 -0.00282 0.00000 -0.00761 -0.00787 2.11134 A20 2.13209 0.00330 0.00000 0.01049 0.01081 2.14291 A21 2.02497 -0.00011 0.00000 -0.00444 -0.00458 2.02039 A22 2.23889 -0.00217 0.00000 0.00082 0.00099 2.23988 A23 2.02313 0.00147 0.00000 0.00186 0.00175 2.02488 A24 2.00666 0.00057 0.00000 0.00123 0.00095 2.00761 A25 1.03887 0.00749 0.00000 -0.03251 -0.02979 1.00908 A26 1.69857 -0.00117 0.00000 0.00699 0.00703 1.70560 A27 2.26126 0.00140 0.00000 -0.03120 -0.03243 2.22883 A28 2.14222 -0.00111 0.00000 0.02685 0.02631 2.16854 A29 2.06789 -0.00252 0.00000 -0.00284 -0.00518 2.06271 A30 2.02414 0.00076 0.00000 -0.00031 -0.00067 2.02346 D1 -1.09625 0.01209 0.00000 -0.10644 -0.10570 -1.20195 D2 1.91411 0.00819 0.00000 -0.05763 -0.05737 1.85674 D3 3.05615 0.00901 0.00000 -0.09166 -0.09170 2.96445 D4 -0.21668 0.00511 0.00000 -0.04284 -0.04337 -0.26005 D5 0.18988 0.00259 0.00000 -0.05460 -0.05456 0.13531 D6 -3.08295 -0.00131 0.00000 -0.00579 -0.00624 -3.08919 D7 -3.09573 0.00303 0.00000 0.00134 0.00211 -3.09362 D8 -0.93406 0.00064 0.00000 0.03661 0.03695 -0.89710 D9 1.38300 0.00172 0.00000 0.01551 0.01510 1.39810 D10 -1.31043 -0.00177 0.00000 0.06481 0.06511 -1.24532 D11 0.85124 -0.00415 0.00000 0.10009 0.09996 0.95120 D12 -3.11489 -0.00307 0.00000 0.07899 0.07811 -3.03679 D13 1.02846 -0.00027 0.00000 0.03580 0.03622 1.06469 D14 -3.09305 -0.00266 0.00000 0.07107 0.07107 -3.02198 D15 -0.77600 -0.00158 0.00000 0.04997 0.04922 -0.72678 D16 1.08188 0.00101 0.00000 0.02842 0.02568 1.10756 D17 -2.94409 -0.00101 0.00000 0.12971 0.12948 -2.81461 D18 -0.14788 -0.00751 0.00000 0.10008 0.10080 -0.04708 D19 -1.93023 0.00478 0.00000 -0.01978 -0.02202 -1.95225 D20 0.32699 0.00276 0.00000 0.08151 0.08178 0.40876 D21 3.12319 -0.00374 0.00000 0.05188 0.05310 -3.10689 D22 -3.09678 0.00327 0.00000 -0.01990 -0.02140 -3.11818 D23 0.98194 0.00197 0.00000 -0.00400 -0.00564 0.97630 D24 -1.36172 -0.00048 0.00000 0.01569 0.01396 -1.34776 D25 1.56866 -0.00303 0.00000 0.20142 0.20364 1.77230 D26 -0.63581 -0.00432 0.00000 0.21732 0.21940 -0.41641 D27 -2.97946 -0.00677 0.00000 0.23701 0.23900 -2.74046 D28 -0.88666 0.00031 0.00000 0.02921 0.02881 -0.85785 D29 -3.09113 -0.00099 0.00000 0.04512 0.04457 -3.04656 D30 0.84840 -0.00344 0.00000 0.06480 0.06417 0.91257 D31 -0.98083 0.00718 0.00000 -0.05562 -0.05523 -1.03606 D32 1.96780 0.00647 0.00000 -0.02968 -0.02897 1.93882 D33 0.23098 0.00070 0.00000 -0.03445 -0.03459 0.19638 D34 -3.10358 0.00000 0.00000 -0.00850 -0.00834 -3.11192 D35 -3.04179 0.00417 0.00000 -0.04950 -0.04958 -3.09137 D36 -0.09317 0.00347 0.00000 -0.02356 -0.02332 -0.11649 D37 1.14720 0.00034 0.00000 0.03948 0.04031 1.18752 D38 -0.21956 -0.00466 0.00000 0.07473 0.07490 -0.14466 D39 -3.01661 0.00499 0.00000 -0.00570 -0.00468 -3.02129 D40 -1.80295 0.00095 0.00000 0.01368 0.01420 -1.78875 D41 3.11347 -0.00405 0.00000 0.04893 0.04878 -3.12093 D42 0.31642 0.00559 0.00000 -0.03150 -0.03079 0.28564 Item Value Threshold Converged? Maximum Force 0.031296 0.000450 NO RMS Force 0.005558 0.000300 NO Maximum Displacement 0.458980 0.001800 NO RMS Displacement 0.078944 0.001200 NO Predicted change in Energy= 1.988148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501503 -0.202196 0.612394 2 6 0 -1.153070 -1.084631 -0.365869 3 6 0 -0.798988 -0.809594 -1.690250 4 6 0 0.853796 0.135813 1.705762 5 6 0 1.208196 0.438762 0.413597 6 6 0 1.517884 -0.438603 -0.628234 7 1 0 -1.909364 -0.514741 1.552564 8 1 0 -1.069299 -2.119144 -0.076549 9 1 0 1.100432 1.469660 0.123857 10 1 0 1.639818 -1.495592 -0.509649 11 1 0 1.883692 -0.024311 -1.547746 12 1 0 -1.645923 0.833127 0.366965 13 1 0 -0.865977 -1.643014 -2.365627 14 1 0 -0.804689 0.178166 -2.103608 15 1 0 0.955209 -0.862535 2.086723 16 1 0 0.589787 0.884432 2.425670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362754 0.000000 3 C 2.482867 1.398214 0.000000 4 C 2.618613 3.131876 3.893377 0.000000 5 C 2.791561 2.916140 3.164388 1.373706 0.000000 6 C 3.272880 2.760468 2.575540 2.493693 1.396814 7 H 1.071427 2.139426 3.440307 2.842840 3.453345 8 H 2.082338 1.077469 2.095715 3.458288 3.459785 9 H 3.131107 3.441294 3.477611 2.083843 1.076249 10 H 3.577673 2.826620 2.795028 2.861356 2.186414 11 H 4.019626 3.426811 2.798883 3.416379 2.125465 12 H 1.073772 2.111338 2.765495 2.920140 2.881613 13 H 3.368748 2.096007 1.074808 4.764248 4.044759 14 H 2.829645 2.176181 1.070779 4.154957 3.233564 15 H 2.940259 3.241816 4.164796 1.073365 2.134649 16 H 2.973587 3.835030 4.662533 1.071634 2.151625 6 7 8 9 10 6 C 0.000000 7 H 4.062968 0.000000 8 H 3.134021 2.435945 0.000000 9 H 2.093173 3.877876 4.198500 0.000000 10 H 1.070587 4.220365 2.813486 3.079770 0.000000 11 H 1.072826 4.923385 3.908056 2.374806 1.817082 12 H 3.552097 1.814330 3.040576 2.829619 4.121586 13 H 3.186210 4.208786 2.346896 4.444439 3.121762 14 H 2.819836 3.881755 3.075162 3.202974 3.364191 15 H 2.804873 2.934631 3.218298 3.051731 2.758731 16 H 3.455158 2.994287 4.246779 2.429320 3.922139 11 12 13 14 15 11 H 0.000000 12 H 4.106032 0.000000 13 H 3.293905 3.769171 0.000000 14 H 2.752702 2.690795 1.840953 0.000000 15 H 3.843705 3.549468 4.873324 4.662528 0.000000 16 H 4.276452 3.039622 5.609257 4.791423 1.816676 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 -0.597446 1.504958 -0.241843 2 6 0 -1.294842 0.507790 0.371665 3 6 0 -1.815194 -0.658324 -0.197910 4 6 0 1.830637 0.641423 0.222758 5 6 0 1.340896 -0.500239 -0.363613 6 6 0 0.577741 -1.514672 0.219147 7 1 0 -0.374951 2.434959 0.241426 8 1 0 -1.405480 0.582072 1.440862 9 1 0 1.433668 -0.558164 -1.434291 10 1 0 0.375053 -1.589431 1.267710 11 1 0 0.374823 -2.393464 -0.361805 12 1 0 -0.499502 1.504461 -1.311138 13 1 0 -2.583179 -1.145517 0.374850 14 1 0 -1.747544 -0.878439 -1.243635 15 1 0 1.803657 0.770500 1.287992 16 1 0 2.372703 1.387413 -0.323193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6249250 2.9672697 2.0539853 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 219.7902094534 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.001240 -0.005081 0.010230 Ang= -1.32 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=4724053. 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) = -231.566962358 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0028 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 0.007519334 0.006674515 0.003829758 2 6 -0.015589653 -0.003958325 -0.005820549 3 6 0.015231449 0.000185680 0.038792254 4 6 -0.018707484 -0.011851641 -0.026061339 5 6 0.009394913 -0.001272916 -0.005004789 6 6 -0.016250128 0.007640983 -0.006035154 7 1 0.002173435 -0.003527516 -0.000255614 8 1 -0.006215494 -0.001345355 -0.001936082 9 1 0.004718799 0.001707281 0.001128627 10 1 0.003741479 0.000989908 0.005877891 11 1 0.001901684 -0.001565528 0.000496567 12 1 0.000498878 0.000502897 0.001428072 13 1 0.015433449 0.003066019 -0.003979100 14 1 -0.005303734 0.000423452 0.001119666 15 1 0.000015591 -0.000355957 -0.000775398 16 1 0.001437481 0.002686502 -0.002804809 ------------------------------------------------------------------- Cartesian Forces: Max 0.038792254 RMS 0.009404976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031136924 RMS 0.004326834 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 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03008 0.00943 0.01122 0.01502 0.02112 Eigenvalues --- 0.02179 0.02368 0.02445 0.02575 0.02771 Eigenvalues --- 0.02978 0.03289 0.03625 0.04314 0.06590 Eigenvalues --- 0.06766 0.09127 0.09574 0.10741 0.10964 Eigenvalues --- 0.11760 0.12517 0.13477 0.13905 0.15825 Eigenvalues --- 0.15964 0.17928 0.21677 0.36029 0.36030 Eigenvalues --- 0.36031 0.36042 0.36058 0.36059 0.36061 Eigenvalues --- 0.36106 0.36368 0.36390 0.41126 0.44476 Eigenvalues --- 0.46508 0.469631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 R7 D25 D30 1 0.37563 0.32072 0.26030 0.23689 0.22185 D18 D3 D11 A10 D1 1 0.21366 -0.20443 0.19493 -0.18950 -0.17405 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04137 0.05463 -0.02201 -0.03008 2 R2 -0.63875 0.04427 -0.01936 0.00943 3 R3 0.00234 -0.00090 -0.01605 0.01122 4 R4 0.00189 0.00166 -0.00616 0.01502 5 R5 -0.04109 -0.04484 0.00068 0.02112 6 R6 -0.00004 0.00041 0.00449 0.02179 7 R7 0.65983 0.26030 0.00027 0.02368 8 R8 -0.00144 0.00132 -0.00759 0.02445 9 R9 -0.00084 -0.00365 0.00925 0.02575 10 R10 -0.03951 0.03848 -0.00147 0.02771 11 R11 -0.00102 0.00145 0.00663 0.02978 12 R12 -0.00121 -0.00193 -0.00253 0.03289 13 R13 0.03628 -0.07704 0.00328 0.03625 14 R14 0.00005 0.00072 0.00115 0.04314 15 R15 0.00211 -0.00221 -0.00472 0.06590 16 R16 0.00224 -0.00190 -0.00124 0.06766 17 A1 0.09226 0.16337 0.00220 0.09127 18 A2 -0.00202 0.00057 0.00170 0.09574 19 A3 -0.00275 -0.02548 0.00070 0.10741 20 A4 -0.03097 -0.02027 -0.00136 0.10964 21 A5 0.01036 -0.01564 -0.00319 0.11760 22 A6 -0.01519 -0.01372 -0.00006 0.12517 23 A7 -0.01547 0.02266 -0.00441 0.13477 24 A8 0.00395 -0.00250 -0.00166 0.13905 25 A9 0.01170 -0.01436 -0.00019 0.15825 26 A10 -0.06637 -0.18950 0.00135 0.15964 27 A11 0.00964 0.00517 0.00784 0.17928 28 A12 0.00143 0.01879 -0.00201 0.21677 29 A13 0.01258 0.04828 -0.00023 0.36029 30 A14 -0.00486 -0.00773 0.00002 0.36030 31 A15 0.00804 0.02179 -0.00021 0.36031 32 A16 -0.07369 0.15232 -0.00061 0.36042 33 A17 -0.00316 -0.01901 -0.00030 0.36058 34 A18 0.02888 -0.02898 -0.00003 0.36059 35 A19 0.00694 -0.02229 -0.00033 0.36061 36 A20 -0.01440 0.00772 -0.00063 0.36106 37 A21 0.01367 -0.00126 0.00073 0.36368 38 A22 -0.00849 -0.00748 0.00056 0.36390 39 A23 0.00532 0.00284 -0.00416 0.41126 40 A24 0.00414 0.00811 0.00142 0.44476 41 A25 0.09325 -0.13664 0.00478 0.46508 42 A26 0.00517 -0.01809 0.00929 0.46963 43 A27 -0.02735 -0.04704 0.000001000.00000 44 A28 -0.00417 0.03676 0.000001000.00000 45 A29 0.00146 0.01416 0.000001000.00000 46 A30 -0.01469 0.00846 0.000001000.00000 47 D1 -0.07958 -0.17405 0.000001000.00000 48 D2 -0.07608 -0.08479 0.000001000.00000 49 D3 -0.07326 -0.20443 0.000001000.00000 50 D4 -0.06976 -0.11518 0.000001000.00000 51 D5 0.00592 -0.05375 0.000001000.00000 52 D6 0.00942 0.03550 0.000001000.00000 53 D7 -0.00532 -0.03037 0.000001000.00000 54 D8 -0.04069 0.06588 0.000001000.00000 55 D9 -0.08090 0.01729 0.000001000.00000 56 D10 0.07288 0.09867 0.000001000.00000 57 D11 0.03750 0.19493 0.000001000.00000 58 D12 -0.00270 0.14633 0.000001000.00000 59 D13 0.03188 0.03660 0.000001000.00000 60 D14 -0.00349 0.13285 0.000001000.00000 61 D15 -0.04370 0.08426 0.000001000.00000 62 D16 -0.07523 -0.03456 0.000001000.00000 63 D17 -0.04968 0.07341 0.000001000.00000 64 D18 0.00889 0.21366 0.000001000.00000 65 D19 -0.07840 -0.12304 0.000001000.00000 66 D20 -0.05285 -0.01507 0.000001000.00000 67 D21 0.00572 0.12518 0.000001000.00000 68 D22 -0.00321 -0.06586 0.000001000.00000 69 D23 -0.05048 0.01797 0.000001000.00000 70 D24 -0.09698 0.07288 0.000001000.00000 71 D25 0.08292 0.23689 0.000001000.00000 72 D26 0.03565 0.32072 0.000001000.00000 73 D27 -0.01085 0.37563 0.000001000.00000 74 D28 0.04369 0.08311 0.000001000.00000 75 D29 -0.00358 0.16694 0.000001000.00000 76 D30 -0.05008 0.22185 0.000001000.00000 77 D31 0.06595 -0.12192 0.000001000.00000 78 D32 0.07402 -0.09452 0.000001000.00000 79 D33 -0.01658 0.01612 0.000001000.00000 80 D34 -0.00851 0.04353 0.000001000.00000 81 D35 0.03732 -0.11858 0.000001000.00000 82 D36 0.04538 -0.09118 0.000001000.00000 83 D37 0.08368 -0.02857 0.000001000.00000 84 D38 -0.00685 0.14436 0.000001000.00000 85 D39 0.07467 -0.12774 0.000001000.00000 86 D40 0.07557 -0.05534 0.000001000.00000 87 D41 -0.01496 0.11759 0.000001000.00000 88 D42 0.06656 -0.15452 0.000001000.00000 RFO step: Lambda0=1.161664952D-02 Lambda=-2.47240574D-02. 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)= 0.07731179 RMS(Int)= 0.00594928 Iteration 2 RMS(Cart)= 0.00778570 RMS(Int)= 0.00093917 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00093914 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57523 0.00327 0.00000 0.02071 0.02216 2.59739 R2 6.18485 -0.00105 0.00000 0.00644 0.00541 6.19026 R3 2.02470 -0.00002 0.00000 0.00077 0.00077 2.02547 R4 2.02913 0.00009 0.00000 -0.00037 -0.00037 2.02877 R5 2.64224 -0.00365 0.00000 -0.01793 -0.01709 2.62515 R6 2.03612 0.00029 0.00000 0.00040 0.00040 2.03652 R7 7.35742 -0.03114 0.00000 -0.25342 -0.25418 7.10324 R8 2.03109 -0.00084 0.00000 -0.00126 -0.00126 2.02984 R9 2.02348 -0.00001 0.00000 -0.00192 -0.00192 2.02155 R10 2.59593 0.00153 0.00000 0.00933 0.01009 2.60602 R11 2.02837 0.00006 0.00000 0.00082 0.00082 2.02919 R12 2.02509 -0.00036 0.00000 -0.00173 -0.00173 2.02336 R13 2.63960 -0.00742 0.00000 -0.03755 -0.03609 2.60351 R14 2.03382 0.00086 0.00000 0.00250 0.00250 2.03632 R15 2.02312 0.00010 0.00000 -0.00056 -0.00056 2.02256 R16 2.02735 -0.00038 0.00000 -0.00129 -0.00129 2.02605 A1 0.98271 -0.00121 0.00000 0.04406 0.04507 1.02779 A2 2.13928 -0.00058 0.00000 0.01179 0.00972 2.14899 A3 2.08824 0.00046 0.00000 -0.01327 -0.01307 2.07517 A4 2.29527 0.00270 0.00000 0.03296 0.03206 2.32733 A5 1.67809 -0.00280 0.00000 -0.03353 -0.03365 1.64444 A6 2.01599 0.00063 0.00000 -0.01050 -0.00987 2.00612 A7 2.23613 -0.00132 0.00000 0.00053 0.00054 2.23667 A8 2.03627 0.00098 0.00000 0.00562 0.00566 2.04193 A9 2.00812 0.00012 0.00000 -0.00604 -0.00606 2.00206 A10 0.83534 0.00377 0.00000 -0.04321 -0.04151 0.79383 A11 2.01183 0.00083 0.00000 -0.01066 -0.01080 2.00103 A12 2.14809 -0.00214 0.00000 0.00661 0.00527 2.15336 A13 2.43850 -0.00142 0.00000 0.00368 0.00183 2.44033 A14 1.68603 -0.00201 0.00000 -0.00977 -0.00895 1.67709 A15 2.06280 0.00124 0.00000 0.01939 0.01951 2.08230 A16 0.85342 0.00203 0.00000 0.07977 0.08043 0.93385 A17 1.69495 -0.00263 0.00000 -0.02531 -0.02331 1.67164 A18 2.27972 0.00089 0.00000 0.00260 0.00017 2.27989 A19 2.11134 -0.00055 0.00000 -0.02284 -0.02427 2.08707 A20 2.14291 -0.00137 0.00000 0.01193 0.01142 2.15432 A21 2.02039 0.00179 0.00000 0.00181 0.00124 2.02163 A22 2.23988 -0.00203 0.00000 -0.02312 -0.02121 2.21867 A23 2.02488 0.00068 0.00000 0.01028 0.00920 2.03408 A24 2.00761 0.00116 0.00000 0.01084 0.00997 2.01758 A25 1.00908 -0.00068 0.00000 -0.07724 -0.07508 0.93400 A26 1.70560 -0.00197 0.00000 -0.01071 -0.01037 1.69523 A27 2.22883 0.00432 0.00000 0.00442 0.00356 2.23240 A28 2.16854 -0.00296 0.00000 0.00435 0.00172 2.17025 A29 2.06271 0.00168 0.00000 0.00693 0.00556 2.06827 A30 2.02346 0.00053 0.00000 0.01096 0.01043 2.03390 D1 -1.20195 0.00868 0.00000 0.02581 0.02570 -1.17624 D2 1.85674 0.00524 0.00000 0.02722 0.02774 1.88448 D3 2.96445 0.00549 0.00000 -0.02584 -0.02690 2.93755 D4 -0.26005 0.00205 0.00000 -0.02443 -0.02486 -0.28491 D5 0.13531 0.00345 0.00000 0.02208 0.02204 0.15735 D6 -3.08919 0.00001 0.00000 0.02349 0.02408 -3.06511 D7 -3.09362 0.00170 0.00000 0.00280 0.00140 -3.09222 D8 -0.89710 -0.00037 0.00000 0.03755 0.03767 -0.85943 D9 1.39810 0.00191 0.00000 0.04582 0.04477 1.44287 D10 -1.24532 -0.00119 0.00000 0.03702 0.03711 -1.20821 D11 0.95120 -0.00326 0.00000 0.07177 0.07339 1.02458 D12 -3.03679 -0.00099 0.00000 0.08004 0.08049 -2.95630 D13 1.06469 -0.00122 0.00000 0.00773 0.00692 1.07161 D14 -3.02198 -0.00329 0.00000 0.04248 0.04319 -2.97879 D15 -0.72678 -0.00101 0.00000 0.05076 0.05029 -0.67649 D16 1.10756 -0.00264 0.00000 -0.04504 -0.04412 1.06344 D17 -2.81461 -0.00618 0.00000 -0.02088 -0.01935 -2.83396 D18 -0.04708 -0.00605 0.00000 0.02852 0.02861 -0.01847 D19 -1.95225 0.00071 0.00000 -0.04689 -0.04659 -1.99884 D20 0.40876 -0.00282 0.00000 -0.02274 -0.02182 0.38694 D21 -3.10689 -0.00269 0.00000 0.02667 0.02614 -3.08075 D22 -3.11818 0.00353 0.00000 0.01358 0.01380 -3.10438 D23 0.97630 0.00268 0.00000 0.05811 0.05851 1.03481 D24 -1.34776 0.00227 0.00000 0.08534 0.08581 -1.26195 D25 1.77230 -0.00479 0.00000 0.09700 0.09644 1.86874 D26 -0.41641 -0.00565 0.00000 0.14153 0.14115 -0.27526 D27 -2.74046 -0.00605 0.00000 0.16876 0.16845 -2.57201 D28 -0.85785 0.00030 0.00000 0.05960 0.05988 -0.79797 D29 -3.04656 -0.00055 0.00000 0.10413 0.10459 -2.94197 D30 0.91257 -0.00096 0.00000 0.13135 0.13189 1.04446 D31 -1.03606 0.00410 0.00000 -0.00712 -0.00695 -1.04301 D32 1.93882 0.00279 0.00000 -0.02099 -0.02050 1.91833 D33 0.19638 0.00237 0.00000 0.05285 0.05184 0.24822 D34 -3.11192 0.00106 0.00000 0.03899 0.03829 -3.07363 D35 -3.09137 0.00147 0.00000 -0.02434 -0.02553 -3.11690 D36 -0.11649 0.00016 0.00000 -0.03820 -0.03908 -0.15557 D37 1.18752 -0.00486 0.00000 -0.06606 -0.06677 1.12074 D38 -0.14466 -0.00383 0.00000 0.01903 0.01867 -0.12600 D39 -3.02129 -0.00053 0.00000 -0.08411 -0.08340 -3.10469 D40 -1.78875 -0.00353 0.00000 -0.05230 -0.05331 -1.84205 D41 -3.12093 -0.00249 0.00000 0.03279 0.03213 -3.08880 D42 0.28564 0.00081 0.00000 -0.07036 -0.06994 0.21570 Item Value Threshold Converged? Maximum Force 0.031137 0.000450 NO RMS Force 0.004327 0.000300 NO Maximum Displacement 0.304529 0.001800 NO RMS Displacement 0.080237 0.001200 NO Predicted change in Energy=-6.696691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421147 -0.161836 0.652639 2 6 0 -1.138037 -1.080704 -0.329566 3 6 0 -0.814417 -0.843104 -1.659456 4 6 0 0.739514 0.079687 1.636430 5 6 0 1.190468 0.446215 0.385804 6 6 0 1.581958 -0.391630 -0.635401 7 1 0 -1.836263 -0.430131 1.603702 8 1 0 -1.090771 -2.115518 -0.032373 9 1 0 1.082446 1.484960 0.120276 10 1 0 1.686807 -1.452450 -0.539523 11 1 0 1.943612 0.045102 -1.545324 12 1 0 -1.545972 0.868656 0.378638 13 1 0 -0.923145 -1.694017 -2.305915 14 1 0 -0.763797 0.136219 -2.086951 15 1 0 0.880107 -0.929285 1.975923 16 1 0 0.428637 0.783436 2.381096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374480 0.000000 3 C 2.485564 1.389169 0.000000 4 C 2.386343 2.955815 3.758871 0.000000 5 C 2.694709 2.874921 3.140859 1.379047 0.000000 6 C 3.275743 2.822539 2.644831 2.468414 1.377718 7 H 1.071832 2.155989 3.444258 2.625949 3.378218 8 H 2.096488 1.077682 2.083941 3.309649 3.455633 9 H 3.043571 3.422796 3.490762 2.095499 1.077573 10 H 3.570198 2.856924 2.807432 2.824815 2.169680 11 H 4.024359 3.498867 2.899770 3.402148 2.111249 12 H 1.073578 2.113756 2.760275 2.725428 2.768864 13 H 3.368772 2.080453 1.074143 4.631689 4.036496 14 H 2.833073 2.170106 1.069761 4.015807 3.166980 15 H 2.763300 3.067753 4.011835 1.073800 2.125277 16 H 2.702370 3.643785 4.529556 1.070716 2.162243 6 7 8 9 10 6 C 0.000000 7 H 4.086477 0.000000 8 H 3.237116 2.464351 0.000000 9 H 2.083782 3.793018 4.208280 0.000000 10 H 1.070292 4.248596 2.900310 3.070662 0.000000 11 H 1.072142 4.942637 4.020545 2.364111 1.822154 12 H 3.521439 1.808839 3.046544 2.712040 4.084288 13 H 3.280605 4.209073 2.318352 4.473778 3.160751 14 H 2.808592 3.884824 3.065702 3.177982 3.305127 15 H 2.756933 2.786820 3.053648 3.051711 2.692942 16 H 3.436594 2.684559 4.066617 2.455790 3.887440 11 12 13 14 15 11 H 0.000000 12 H 4.069037 0.000000 13 H 3.438216 3.763247 0.000000 14 H 2.762558 2.688380 1.850162 0.000000 15 H 3.805214 3.416104 4.708574 4.510506 0.000000 16 H 4.272828 2.813571 5.471120 4.669500 1.816976 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 -0.534239 1.466167 -0.270991 2 6 0 -1.278951 0.497097 0.357899 3 6 0 -1.800959 -0.670628 -0.184058 4 6 0 1.667353 0.710425 0.254824 5 6 0 1.329253 -0.478440 -0.356778 6 6 0 0.664288 -1.544519 0.208380 7 1 0 -0.323533 2.420572 0.168938 8 1 0 -1.428932 0.607419 1.419376 9 1 0 1.458235 -0.523847 -1.425641 10 1 0 0.419182 -1.621191 1.247404 11 1 0 0.502170 -2.420691 -0.387882 12 1 0 -0.425163 1.425598 -1.338243 13 1 0 -2.583697 -1.122924 0.396056 14 1 0 -1.684223 -0.946318 -1.211071 15 1 0 1.617836 0.789038 1.324596 16 1 0 2.167659 1.511734 -0.249191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5834678 3.1429409 2.1273247 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 221.9618938369 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.002851 0.005930 -0.010773 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=4724198. 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) = -231.576907276 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0026 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 0.027079346 0.015856182 0.021295737 2 6 -0.010373875 -0.012166759 -0.029856744 3 6 -0.003477662 -0.003713872 0.046084718 4 6 -0.040092363 -0.016566683 -0.017301070 5 6 0.023757250 0.001304774 -0.024597612 6 6 -0.010566673 0.014021506 0.007057527 7 1 -0.002894747 -0.005548729 -0.002963121 8 1 -0.007434667 -0.000640684 -0.000342918 9 1 0.004673695 0.000968513 0.002347144 10 1 0.003828461 0.000705180 0.005252937 11 1 0.000149426 -0.002170395 -0.001258055 12 1 -0.001119237 0.000406501 0.000901857 13 1 0.016863068 0.002824883 -0.006091574 14 1 -0.005334156 0.000504022 -0.000050450 15 1 0.000141643 0.000255446 0.000950399 16 1 0.004800492 0.003960115 -0.001428775 ------------------------------------------------------------------- Cartesian Forces: Max 0.046084718 RMS 0.013714825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025689655 RMS 0.006323696 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 --- -0.07832 0.00376 0.01045 0.01490 0.02096 Eigenvalues --- 0.02145 0.02309 0.02602 0.02673 0.02829 Eigenvalues --- 0.02926 0.03402 0.03610 0.04549 0.06326 Eigenvalues --- 0.07347 0.08694 0.09566 0.10934 0.11314 Eigenvalues --- 0.12003 0.12565 0.13355 0.14102 0.15785 Eigenvalues --- 0.15965 0.18291 0.21711 0.36029 0.36030 Eigenvalues --- 0.36031 0.36043 0.36058 0.36059 0.36061 Eigenvalues --- 0.36106 0.36368 0.36390 0.41109 0.44413 Eigenvalues --- 0.46265 0.468001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 A16 D30 A1 1 0.34524 0.28082 0.23980 0.22054 0.21873 D3 A10 D25 A25 D39 1 -0.20201 -0.19943 0.19575 -0.18658 -0.18627 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03729 0.09611 0.02516 -0.07832 2 R2 -0.63859 -0.02315 -0.03399 0.00376 3 R3 0.00216 -0.00106 -0.00032 0.01045 4 R4 0.00178 0.00243 0.00521 0.01490 5 R5 -0.04151 -0.07986 0.00325 0.02096 6 R6 -0.00004 0.00134 -0.00225 0.02145 7 R7 0.66232 -0.07133 0.00272 0.02309 8 R8 -0.00146 0.00023 0.00505 0.02602 9 R9 -0.00091 -0.00179 0.00349 0.02673 10 R10 -0.03736 0.08155 -0.00034 0.02829 11 R11 -0.00113 0.00192 -0.00480 0.02926 12 R12 -0.00127 -0.00080 0.00400 0.03402 13 R13 0.03890 -0.10447 0.00097 0.03610 14 R14 -0.00004 -0.00021 0.00350 0.04549 15 R15 0.00196 -0.00064 -0.00391 0.06326 16 R16 0.00214 -0.00039 0.00246 0.07347 17 A1 0.08583 0.21873 -0.00027 0.08694 18 A2 -0.00158 -0.04235 0.00198 0.09566 19 A3 -0.00349 -0.01608 0.00064 0.10934 20 A4 -0.03097 0.00512 -0.00157 0.11314 21 A5 0.01155 -0.03784 -0.00306 0.12003 22 A6 -0.01655 -0.00720 0.00027 0.12565 23 A7 -0.00930 0.02530 -0.00372 0.13355 24 A8 0.00082 -0.01603 -0.00166 0.14102 25 A9 0.00858 -0.00652 -0.00051 0.15785 26 A10 -0.06518 -0.19943 0.00132 0.15965 27 A11 0.01158 0.03649 0.02422 0.18291 28 A12 -0.00207 -0.00107 0.00164 0.21711 29 A13 0.01058 0.04121 -0.00007 0.36029 30 A14 -0.00274 -0.00431 -0.00012 0.36030 31 A15 0.00657 0.01084 -0.00016 0.36031 32 A16 -0.07732 0.23980 0.00013 0.36043 33 A17 -0.00533 -0.03326 0.00024 0.36058 34 A18 0.03020 -0.02940 0.00003 0.36059 35 A19 0.00918 -0.02052 -0.00013 0.36061 36 A20 -0.01439 -0.02128 -0.00055 0.36106 37 A21 0.01569 0.00194 -0.00012 0.36368 38 A22 -0.00850 -0.01406 0.00038 0.36390 39 A23 0.00488 -0.00472 -0.00299 0.41109 40 A24 0.00456 0.01780 0.00173 0.44413 41 A25 0.09252 -0.18658 0.02731 0.46265 42 A26 0.00265 -0.02304 0.01366 0.46800 43 A27 -0.02635 0.01466 0.000001000.00000 44 A28 -0.00013 0.00978 0.000001000.00000 45 A29 0.00284 0.02349 0.000001000.00000 46 A30 -0.01316 0.00172 0.000001000.00000 47 D1 -0.07441 -0.10089 0.000001000.00000 48 D2 -0.07243 -0.05743 0.000001000.00000 49 D3 -0.06930 -0.20201 0.000001000.00000 50 D4 -0.06733 -0.15855 0.000001000.00000 51 D5 0.00531 0.01556 0.000001000.00000 52 D6 0.00728 0.05902 0.000001000.00000 53 D7 0.00045 -0.05446 0.000001000.00000 54 D8 -0.04060 0.05567 0.000001000.00000 55 D9 -0.08060 0.04432 0.000001000.00000 56 D10 0.07679 0.05823 0.000001000.00000 57 D11 0.03573 0.16836 0.000001000.00000 58 D12 -0.00426 0.15701 0.000001000.00000 59 D13 0.03654 0.00156 0.000001000.00000 60 D14 -0.00452 0.11169 0.000001000.00000 61 D15 -0.04451 0.10034 0.000001000.00000 62 D16 -0.07680 -0.13336 0.000001000.00000 63 D17 -0.04802 -0.03346 0.000001000.00000 64 D18 0.00810 0.12637 0.000001000.00000 65 D19 -0.07845 -0.17557 0.000001000.00000 66 D20 -0.04968 -0.07568 0.000001000.00000 67 D21 0.00644 0.08416 0.000001000.00000 68 D22 -0.00984 -0.08134 0.000001000.00000 69 D23 -0.05368 0.00373 0.000001000.00000 70 D24 -0.09918 0.06815 0.000001000.00000 71 D25 0.07756 0.19575 0.000001000.00000 72 D26 0.03373 0.28082 0.000001000.00000 73 D27 -0.01177 0.34524 0.000001000.00000 74 D28 0.03887 0.07105 0.000001000.00000 75 D29 -0.00496 0.15612 0.000001000.00000 76 D30 -0.05047 0.22054 0.000001000.00000 77 D31 0.06326 -0.09129 0.000001000.00000 78 D32 0.07039 -0.09616 0.000001000.00000 79 D33 -0.01527 0.07114 0.000001000.00000 80 D34 -0.00814 0.06628 0.000001000.00000 81 D35 0.04413 -0.14665 0.000001000.00000 82 D36 0.05126 -0.15152 0.000001000.00000 83 D37 0.08591 -0.15031 0.000001000.00000 84 D38 -0.00808 0.07674 0.000001000.00000 85 D39 0.07167 -0.18627 0.000001000.00000 86 D40 0.07880 -0.14352 0.000001000.00000 87 D41 -0.01519 0.08353 0.000001000.00000 88 D42 0.06456 -0.17948 0.000001000.00000 RFO step: Lambda0=7.386994689D-03 Lambda=-3.61972152D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.04648628 RMS(Int)= 0.00883659 Iteration 2 RMS(Cart)= 0.01370563 RMS(Int)= 0.00038765 Iteration 3 RMS(Cart)= 0.00003511 RMS(Int)= 0.00038704 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00038704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59739 0.01680 0.00000 -0.00015 -0.00051 2.59688 R2 6.19026 -0.00175 0.00000 -0.03870 -0.03807 6.15219 R3 2.02547 -0.00012 0.00000 0.00042 0.00042 2.02589 R4 2.02877 0.00029 0.00000 -0.00033 -0.00033 2.02844 R5 2.62515 -0.01616 0.00000 -0.00349 -0.00371 2.62144 R6 2.03652 0.00019 0.00000 0.00042 0.00042 2.03694 R7 7.10324 -0.02569 0.00000 -0.28511 -0.28522 6.81801 R8 2.02984 -0.00028 0.00000 -0.00140 -0.00140 2.02844 R9 2.02155 0.00023 0.00000 0.00137 0.00137 2.02292 R10 2.60602 0.01655 0.00000 0.00306 0.00283 2.60885 R11 2.02919 0.00008 0.00000 -0.00004 -0.00004 2.02915 R12 2.02336 0.00022 0.00000 0.00044 0.00044 2.02380 R13 2.60351 -0.01722 0.00000 0.00365 0.00327 2.60678 R14 2.03632 -0.00011 0.00000 0.00035 0.00035 2.03667 R15 2.02256 0.00015 0.00000 0.00121 0.00121 2.02377 R16 2.02605 0.00023 0.00000 0.00069 0.00069 2.02674 A1 1.02779 0.01045 0.00000 -0.02469 -0.02442 1.00337 A2 2.14899 -0.00688 0.00000 -0.00980 -0.00905 2.13994 A3 2.07517 0.00236 0.00000 0.00837 0.00786 2.08303 A4 2.32733 -0.00067 0.00000 0.03014 0.02964 2.35696 A5 1.64444 -0.00317 0.00000 -0.01271 -0.01238 1.63205 A6 2.00612 0.00240 0.00000 0.00441 0.00417 2.01029 A7 2.23667 0.00114 0.00000 -0.00842 -0.00911 2.22756 A8 2.04193 -0.00240 0.00000 -0.00113 -0.00131 2.04062 A9 2.00206 0.00103 0.00000 0.00641 0.00627 2.00833 A10 0.79383 -0.00675 0.00000 0.04060 0.04043 0.83427 A11 2.00103 0.00825 0.00000 0.00310 0.00454 2.00556 A12 2.15336 -0.00419 0.00000 -0.00574 -0.00678 2.14658 A13 2.44033 0.00241 0.00000 -0.01183 -0.01292 2.42741 A14 1.67709 -0.00082 0.00000 -0.00264 -0.00212 1.67497 A15 2.08230 -0.00229 0.00000 -0.00302 -0.00351 2.07880 A16 0.93385 0.01363 0.00000 0.00161 0.00121 0.93506 A17 1.67164 -0.00332 0.00000 -0.00901 -0.00909 1.66255 A18 2.27989 -0.00275 0.00000 0.01594 0.01635 2.29624 A19 2.08707 0.00218 0.00000 0.00385 0.00377 2.09084 A20 2.15432 -0.00663 0.00000 -0.00967 -0.00944 2.14488 A21 2.02163 0.00285 0.00000 0.00386 0.00372 2.02535 A22 2.21867 -0.00160 0.00000 -0.00858 -0.00894 2.20973 A23 2.03408 -0.00108 0.00000 -0.00003 0.00004 2.03412 A24 2.01758 0.00230 0.00000 0.00443 0.00436 2.02193 A25 0.93400 -0.00943 0.00000 -0.00078 -0.00040 0.93359 A26 1.69523 -0.00169 0.00000 -0.00143 -0.00168 1.69355 A27 2.23240 0.00879 0.00000 0.04140 0.04097 2.27337 A28 2.17025 -0.00409 0.00000 -0.01421 -0.01447 2.15578 A29 2.06827 0.00571 0.00000 0.00392 0.00354 2.07181 A30 2.03390 -0.00137 0.00000 0.00208 0.00115 2.03504 D1 -1.17624 0.00392 0.00000 0.09500 0.09506 -1.08118 D2 1.88448 0.00033 0.00000 0.04518 0.04515 1.92963 D3 2.93755 -0.00117 0.00000 0.06454 0.06452 3.00207 D4 -0.28491 -0.00476 0.00000 0.01473 0.01461 -0.27030 D5 0.15735 0.00526 0.00000 0.05365 0.05358 0.21093 D6 -3.06511 0.00167 0.00000 0.00384 0.00367 -3.06144 D7 -3.09222 -0.00079 0.00000 0.00232 0.00259 -3.08963 D8 -0.85943 -0.00080 0.00000 -0.01480 -0.01480 -0.87423 D9 1.44287 0.00276 0.00000 0.02264 0.02295 1.46582 D10 -1.20821 -0.00198 0.00000 -0.04111 -0.04124 -1.24945 D11 1.02458 -0.00199 0.00000 -0.05823 -0.05863 0.96596 D12 -2.95630 0.00158 0.00000 -0.02079 -0.02087 -2.97717 D13 1.07161 -0.00278 0.00000 -0.02314 -0.02310 1.04850 D14 -2.97879 -0.00278 0.00000 -0.04025 -0.04049 -3.01928 D15 -0.67649 0.00078 0.00000 -0.00281 -0.00274 -0.67923 D16 1.06344 -0.00987 0.00000 -0.04228 -0.04321 1.02023 D17 -2.83396 -0.01165 0.00000 -0.07759 -0.07782 -2.91178 D18 -0.01847 -0.00590 0.00000 -0.09723 -0.09724 -0.11571 D19 -1.99884 -0.00622 0.00000 0.00685 0.00620 -1.99264 D20 0.38694 -0.00800 0.00000 -0.02846 -0.02841 0.35853 D21 -3.08075 -0.00224 0.00000 -0.04810 -0.04784 -3.12858 D22 -3.10438 0.00020 0.00000 0.01635 0.01606 -3.08832 D23 1.03481 -0.00045 0.00000 0.00459 0.00416 1.03897 D24 -1.26195 0.00158 0.00000 -0.00471 -0.00529 -1.26723 D25 1.86874 -0.00340 0.00000 -0.06619 -0.06571 1.80303 D26 -0.27526 -0.00406 0.00000 -0.07794 -0.07760 -0.35286 D27 -2.57201 -0.00202 0.00000 -0.08725 -0.08705 -2.65906 D28 -0.79797 -0.00041 0.00000 -0.01981 -0.01957 -0.81754 D29 -2.94197 -0.00107 0.00000 -0.03157 -0.03146 -2.97343 D30 1.04446 0.00097 0.00000 -0.04087 -0.04091 1.00355 D31 -1.04301 0.00060 0.00000 0.05264 0.05308 -0.98992 D32 1.91833 -0.00177 0.00000 0.02415 0.02455 1.94288 D33 0.24822 0.00459 0.00000 0.03700 0.03702 0.28524 D34 -3.07363 0.00223 0.00000 0.00850 0.00849 -3.06514 D35 -3.11690 -0.00376 0.00000 0.02684 0.02712 -3.08978 D36 -0.15557 -0.00613 0.00000 -0.00165 -0.00141 -0.15698 D37 1.12074 -0.01227 0.00000 -0.05849 -0.05823 1.06252 D38 -0.12600 -0.00459 0.00000 -0.06983 -0.06970 -0.19569 D39 -3.10469 -0.00640 0.00000 -0.00851 -0.00854 -3.11323 D40 -1.84205 -0.00962 0.00000 -0.02985 -0.02950 -1.87155 D41 -3.08880 -0.00195 0.00000 -0.04119 -0.04097 -3.12976 D42 0.21570 -0.00375 0.00000 0.02013 0.02019 0.23589 Item Value Threshold Converged? Maximum Force 0.025690 0.000450 NO RMS Force 0.006324 0.000300 NO Maximum Displacement 0.272370 0.001800 NO RMS Displacement 0.057120 0.001200 NO Predicted change in Energy=-1.282682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415671 -0.161649 0.687144 2 6 0 -1.132569 -1.076919 -0.298041 3 6 0 -0.733145 -0.821729 -1.601760 4 6 0 0.695318 0.069852 1.589132 5 6 0 1.168603 0.441330 0.346592 6 6 0 1.527562 -0.403388 -0.683203 7 1 0 -1.837970 -0.441728 1.631880 8 1 0 -1.107209 -2.114595 -0.007419 9 1 0 1.080978 1.484394 0.089884 10 1 0 1.639356 -1.462204 -0.567849 11 1 0 1.906412 0.023392 -1.591279 12 1 0 -1.524181 0.874203 0.427466 13 1 0 -0.779013 -1.666614 -2.262261 14 1 0 -0.698536 0.163713 -2.018462 15 1 0 0.820170 -0.941671 1.927116 16 1 0 0.389896 0.779210 2.331062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374212 0.000000 3 C 2.478030 1.387207 0.000000 4 C 2.307260 2.866649 3.607938 0.000000 5 C 2.675450 2.831259 3.001341 1.380543 0.000000 6 C 3.255597 2.770973 2.475793 2.465784 1.379449 7 H 1.072057 2.150733 3.438236 2.584780 3.386922 8 H 2.095607 1.077904 2.086469 3.251137 3.440553 9 H 3.049497 3.407433 3.386873 2.097000 1.077757 10 H 3.549598 2.811550 2.666073 2.809087 2.163621 11 H 4.032579 3.481172 2.771571 3.403516 2.115273 12 H 1.073404 2.118159 2.760377 2.631088 2.728554 13 H 3.371832 2.081082 1.073404 4.474617 3.878499 14 H 2.817880 2.165040 1.070483 3.868639 3.026014 15 H 2.673004 2.963580 3.857479 1.073779 2.128885 16 H 2.616821 3.560239 4.392189 1.070949 2.158395 6 7 8 9 10 6 C 0.000000 7 H 4.085080 0.000000 8 H 3.213555 2.453528 0.000000 9 H 2.088258 3.822035 4.213117 0.000000 10 H 1.070932 4.239337 2.878076 3.070316 0.000000 11 H 1.072507 4.962408 4.020139 2.375327 1.823657 12 H 3.489837 1.811285 3.048919 2.696878 4.056775 13 H 3.067483 4.217354 2.322222 4.349828 2.959954 14 H 2.657072 3.871674 3.066268 3.058756 3.195876 15 H 2.757520 2.720811 2.972031 3.054380 2.677102 16 H 3.431999 2.634944 4.010477 2.449033 3.871534 11 12 13 14 15 11 H 0.000000 12 H 4.070403 0.000000 13 H 3.243123 3.774342 0.000000 14 H 2.643469 2.677507 1.848246 0.000000 15 H 3.806623 3.323000 4.542445 4.369888 0.000000 16 H 4.272686 2.701184 5.333575 4.525691 1.819269 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 -0.485390 1.489695 -0.277034 2 6 0 -1.251781 0.530703 0.340572 3 6 0 -1.701981 -0.667539 -0.194105 4 6 0 1.609495 0.689092 0.265128 5 6 0 1.291545 -0.509388 -0.341876 6 6 0 0.575303 -1.548760 0.214526 7 1 0 -0.285430 2.444340 0.167909 8 1 0 -1.439148 0.659699 1.394199 9 1 0 1.459665 -0.570550 -1.404681 10 1 0 0.329096 -1.606862 1.255152 11 1 0 0.423394 -2.438156 -0.365274 12 1 0 -0.336094 1.440437 -1.338863 13 1 0 -2.463091 -1.161069 0.379774 14 1 0 -1.572262 -0.931816 -1.223311 15 1 0 1.529591 0.784755 1.331648 16 1 0 2.131133 1.476398 -0.239821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5294913 3.3974440 2.2242565 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 224.5864925450 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.002402 0.007209 0.007253 Ang= 1.20 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=4724310. 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) = -231.589075576 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0024 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 0.025931438 0.011442602 0.016360998 2 6 -0.013763546 -0.010952381 -0.023396568 3 6 -0.001062515 -0.001810665 0.040172221 4 6 -0.034968609 -0.013134792 -0.019751815 5 6 0.022466682 0.003001948 -0.016148709 6 6 -0.011681343 0.009849555 0.005659157 7 1 -0.003046692 -0.004362726 -0.002542202 8 1 -0.006366801 -0.000344289 -0.000712300 9 1 0.004317058 0.000610556 0.002021735 10 1 0.004758061 0.001228705 0.004326727 11 1 0.000477134 -0.002166336 -0.000851930 12 1 -0.002491982 -0.000087947 0.000258663 13 1 0.014817959 0.003188704 -0.005591015 14 1 -0.005979455 -0.000503333 -0.000669700 15 1 0.000853875 0.000694534 0.001213265 16 1 0.005738736 0.003345864 -0.000348529 ------------------------------------------------------------------- Cartesian Forces: Max 0.040172221 RMS 0.011963297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020381522 RMS 0.005042461 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 --- -0.07531 0.00722 0.01006 0.01592 0.02131 Eigenvalues --- 0.02154 0.02396 0.02600 0.02624 0.02808 Eigenvalues --- 0.02921 0.03334 0.03590 0.04576 0.06318 Eigenvalues --- 0.07361 0.08745 0.09611 0.10895 0.11500 Eigenvalues --- 0.11976 0.12621 0.13345 0.13944 0.15711 Eigenvalues --- 0.15897 0.18269 0.21935 0.36030 0.36030 Eigenvalues --- 0.36031 0.36043 0.36058 0.36059 0.36062 Eigenvalues --- 0.36109 0.36368 0.36391 0.41092 0.44427 Eigenvalues --- 0.46241 0.467991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 A16 D30 A10 1 0.34618 0.28050 0.23317 0.21819 -0.20553 A1 A25 D25 D39 D3 1 0.20524 -0.19794 0.19584 -0.19437 -0.18853 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03741 0.09461 0.01906 -0.07531 2 R2 -0.64155 -0.04151 -0.02948 0.00722 3 R3 0.00203 -0.00121 -0.00313 0.01006 4 R4 0.00169 0.00247 -0.00425 0.01592 5 R5 -0.03932 -0.07702 0.00244 0.02131 6 R6 -0.00004 0.00162 -0.00115 0.02154 7 R7 0.66507 -0.12744 0.00471 0.02396 8 R8 -0.00149 -0.00069 -0.00026 0.02600 9 R9 -0.00108 -0.00081 0.00117 0.02624 10 R10 -0.03728 0.08102 0.00220 0.02808 11 R11 -0.00121 0.00231 -0.00682 0.02921 12 R12 -0.00140 -0.00109 -0.00495 0.03334 13 R13 0.03796 -0.10094 -0.00226 0.03590 14 R14 -0.00003 0.00014 0.00405 0.04576 15 R15 0.00179 0.00009 -0.00260 0.06318 16 R16 0.00201 -0.00012 0.00136 0.07361 17 A1 0.08241 0.20524 -0.00001 0.08745 18 A2 -0.00074 -0.04270 0.00226 0.09611 19 A3 -0.00358 -0.01273 -0.00023 0.10895 20 A4 -0.02779 0.01516 0.00105 0.11500 21 A5 0.00912 -0.04219 0.00175 0.11976 22 A6 -0.01599 -0.00558 0.00007 0.12621 23 A7 -0.00778 0.02975 -0.00265 0.13345 24 A8 0.00206 -0.01636 -0.00069 0.13944 25 A9 0.00594 -0.00945 0.00040 0.15711 26 A10 -0.06677 -0.20553 0.00111 0.15897 27 A11 0.00791 0.02710 0.01790 0.18269 28 A12 0.00058 0.00638 -0.00398 0.21935 29 A13 0.01180 0.04422 -0.00007 0.36030 30 A14 -0.00367 -0.00620 -0.00022 0.36030 31 A15 0.00882 0.01682 -0.00035 0.36031 32 A16 -0.07585 0.23317 0.00009 0.36043 33 A17 -0.00477 -0.03490 0.00011 0.36058 34 A18 0.02700 -0.02662 0.00017 0.36059 35 A19 0.00776 -0.01936 0.00020 0.36062 36 A20 -0.01204 -0.02315 0.00021 0.36109 37 A21 0.01553 0.00222 -0.00019 0.36368 38 A22 -0.00423 -0.00884 0.00005 0.36391 39 A23 0.00167 -0.00707 -0.00435 0.41092 40 A24 0.00350 0.01358 -0.00124 0.44427 41 A25 0.08682 -0.19794 0.01942 0.46241 42 A26 0.00380 -0.02289 0.00937 0.46799 43 A27 -0.02470 0.01807 0.000001000.00000 44 A28 -0.00156 0.01433 0.000001000.00000 45 A29 0.00169 0.02670 0.000001000.00000 46 A30 -0.01353 0.00813 0.000001000.00000 47 D1 -0.07361 -0.08890 0.000001000.00000 48 D2 -0.07089 -0.05150 0.000001000.00000 49 D3 -0.06664 -0.18853 0.000001000.00000 50 D4 -0.06392 -0.15113 0.000001000.00000 51 D5 0.00545 0.01946 0.000001000.00000 52 D6 0.00817 0.05686 0.000001000.00000 53 D7 -0.00103 -0.06408 0.000001000.00000 54 D8 -0.04114 0.05332 0.000001000.00000 55 D9 -0.08293 0.05490 0.000001000.00000 56 D10 0.07970 0.04459 0.000001000.00000 57 D11 0.03959 0.16199 0.000001000.00000 58 D12 -0.00221 0.16357 0.000001000.00000 59 D13 0.03791 -0.00910 0.000001000.00000 60 D14 -0.00220 0.10830 0.000001000.00000 61 D15 -0.04400 0.10988 0.000001000.00000 62 D16 -0.07250 -0.13597 0.000001000.00000 63 D17 -0.04646 -0.04723 0.000001000.00000 64 D18 0.01064 0.11697 0.000001000.00000 65 D19 -0.07495 -0.17227 0.000001000.00000 66 D20 -0.04891 -0.08354 0.000001000.00000 67 D21 0.00818 0.08066 0.000001000.00000 68 D22 -0.00725 -0.07733 0.000001000.00000 69 D23 -0.04998 0.00732 0.000001000.00000 70 D24 -0.09415 0.07300 0.000001000.00000 71 D25 0.08030 0.19584 0.000001000.00000 72 D26 0.03758 0.28050 0.000001000.00000 73 D27 -0.00659 0.34618 0.000001000.00000 74 D28 0.03949 0.06785 0.000001000.00000 75 D29 -0.00323 0.15250 0.000001000.00000 76 D30 -0.04740 0.21819 0.000001000.00000 77 D31 0.06232 -0.08269 0.000001000.00000 78 D32 0.06836 -0.09492 0.000001000.00000 79 D33 -0.01457 0.07558 0.000001000.00000 80 D34 -0.00854 0.06335 0.000001000.00000 81 D35 0.04604 -0.13366 0.000001000.00000 82 D36 0.05208 -0.14589 0.000001000.00000 83 D37 0.08174 -0.16387 0.000001000.00000 84 D38 -0.00692 0.07110 0.000001000.00000 85 D39 0.06681 -0.19437 0.000001000.00000 86 D40 0.07592 -0.14958 0.000001000.00000 87 D41 -0.01274 0.08539 0.000001000.00000 88 D42 0.06099 -0.18008 0.000001000.00000 RFO step: Lambda0=4.550296997D-03 Lambda=-2.93493374D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.04535382 RMS(Int)= 0.00780398 Iteration 2 RMS(Cart)= 0.01170834 RMS(Int)= 0.00064756 Iteration 3 RMS(Cart)= 0.00002132 RMS(Int)= 0.00064738 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59688 0.01108 0.00000 -0.00419 -0.00384 2.59304 R2 6.15219 0.00000 0.00000 0.00307 0.00305 6.15524 R3 2.02589 0.00010 0.00000 0.00106 0.00106 2.02696 R4 2.02844 0.00010 0.00000 -0.00064 -0.00064 2.02780 R5 2.62144 -0.01302 0.00000 -0.00843 -0.00804 2.61340 R6 2.03694 -0.00001 0.00000 -0.00004 -0.00004 2.03691 R7 6.81801 -0.02038 0.00000 -0.27415 -0.27472 6.54330 R8 2.02844 0.00030 0.00000 0.00051 0.00051 2.02895 R9 2.02292 -0.00040 0.00000 -0.00076 -0.00076 2.02216 R10 2.60885 0.01037 0.00000 -0.00239 -0.00202 2.60683 R11 2.02915 -0.00017 0.00000 -0.00091 -0.00091 2.02824 R12 2.02380 0.00034 0.00000 0.00117 0.00117 2.02497 R13 2.60678 -0.01371 0.00000 0.00038 0.00074 2.60752 R14 2.03667 -0.00024 0.00000 -0.00029 -0.00029 2.03638 R15 2.02377 -0.00025 0.00000 -0.00010 -0.00010 2.02367 R16 2.02674 0.00003 0.00000 0.00012 0.00012 2.02686 A1 1.00337 0.00961 0.00000 -0.00646 -0.00539 0.99798 A2 2.13994 -0.00591 0.00000 -0.01016 -0.01014 2.12980 A3 2.08303 0.00186 0.00000 0.00128 0.00109 2.08412 A4 2.35696 -0.00011 0.00000 0.03629 0.03598 2.39294 A5 1.63205 -0.00265 0.00000 -0.00853 -0.00894 1.62311 A6 2.01029 0.00187 0.00000 0.00064 0.00038 2.01068 A7 2.22756 -0.00240 0.00000 -0.03010 -0.03052 2.19704 A8 2.04062 -0.00047 0.00000 0.00599 0.00533 2.04595 A9 2.00833 0.00250 0.00000 0.01731 0.01657 2.02491 A10 0.83427 -0.00272 0.00000 0.06517 0.06612 0.90038 A11 2.00556 0.00543 0.00000 0.00894 0.01077 2.01634 A12 2.14658 -0.00258 0.00000 -0.00670 -0.00852 2.13806 A13 2.42741 0.00215 0.00000 -0.01285 -0.01590 2.41151 A14 1.67497 -0.00116 0.00000 -0.00449 -0.00351 1.67145 A15 2.07880 -0.00195 0.00000 -0.01223 -0.01289 2.06591 A16 0.93506 0.01214 0.00000 0.01904 0.01963 0.95469 A17 1.66255 -0.00318 0.00000 -0.00847 -0.00893 1.65361 A18 2.29624 -0.00097 0.00000 0.03360 0.03393 2.33017 A19 2.09084 0.00154 0.00000 -0.00332 -0.00360 2.08724 A20 2.14488 -0.00536 0.00000 -0.00947 -0.01030 2.13459 A21 2.02535 0.00204 0.00000 0.00124 0.00075 2.02610 A22 2.20973 -0.00416 0.00000 -0.02846 -0.02790 2.18182 A23 2.03412 0.00046 0.00000 0.00754 0.00711 2.04123 A24 2.02193 0.00326 0.00000 0.01494 0.01429 2.03623 A25 0.93359 -0.00489 0.00000 0.02062 0.02133 0.95492 A26 1.69355 -0.00188 0.00000 -0.00220 -0.00213 1.69142 A27 2.27337 0.00684 0.00000 0.04746 0.04681 2.32018 A28 2.15578 -0.00282 0.00000 -0.01810 -0.01875 2.13703 A29 2.07181 0.00387 0.00000 0.00693 0.00511 2.07693 A30 2.03504 -0.00120 0.00000 -0.00618 -0.00745 2.02759 D1 -1.08118 0.00382 0.00000 0.11145 0.11119 -0.96999 D2 1.92963 0.00040 0.00000 0.04666 0.04671 1.97634 D3 3.00207 -0.00109 0.00000 0.06564 0.06542 3.06749 D4 -0.27030 -0.00451 0.00000 0.00086 0.00094 -0.26936 D5 0.21093 0.00592 0.00000 0.09339 0.09340 0.30433 D6 -3.06144 0.00251 0.00000 0.02860 0.02892 -3.03252 D7 -3.08963 -0.00091 0.00000 0.00477 0.00479 -3.08484 D8 -0.87423 -0.00107 0.00000 -0.02534 -0.02570 -0.89994 D9 1.46582 0.00131 0.00000 0.00869 0.00836 1.47418 D10 -1.24945 -0.00125 0.00000 -0.02966 -0.02945 -1.27890 D11 0.96596 -0.00140 0.00000 -0.05977 -0.05995 0.90601 D12 -2.97717 0.00098 0.00000 -0.02574 -0.02589 -3.00306 D13 1.04850 -0.00185 0.00000 -0.00514 -0.00497 1.04353 D14 -3.01928 -0.00200 0.00000 -0.03525 -0.03547 -3.05474 D15 -0.67923 0.00038 0.00000 -0.00121 -0.00140 -0.68063 D16 1.02023 -0.00828 0.00000 -0.05464 -0.05543 0.96481 D17 -2.91178 -0.00910 0.00000 -0.09548 -0.09466 -3.00644 D18 -0.11571 -0.00649 0.00000 -0.12954 -0.12937 -0.24508 D19 -1.99264 -0.00473 0.00000 0.00977 0.00903 -1.98360 D20 0.35853 -0.00555 0.00000 -0.03106 -0.03019 0.32834 D21 -3.12858 -0.00295 0.00000 -0.06513 -0.06491 3.08969 D22 -3.08832 -0.00003 0.00000 0.01913 0.01831 -3.07001 D23 1.03897 -0.00006 0.00000 0.02367 0.02302 1.06200 D24 -1.26723 0.00159 0.00000 0.00136 0.00081 -1.26642 D25 1.80303 -0.00427 0.00000 -0.09946 -0.09937 1.70366 D26 -0.35286 -0.00430 0.00000 -0.09492 -0.09466 -0.44752 D27 -2.65906 -0.00265 0.00000 -0.11723 -0.11687 -2.77593 D28 -0.81754 -0.00089 0.00000 -0.02679 -0.02668 -0.84423 D29 -2.97343 -0.00092 0.00000 -0.02224 -0.02197 -2.99541 D30 1.00355 0.00073 0.00000 -0.04456 -0.04419 0.95936 D31 -0.98992 0.00124 0.00000 0.06348 0.06359 -0.92634 D32 1.94288 -0.00092 0.00000 0.03025 0.03062 1.97350 D33 0.28524 0.00504 0.00000 0.06968 0.06968 0.35493 D34 -3.06514 0.00288 0.00000 0.03645 0.03672 -3.02842 D35 -3.08978 -0.00393 0.00000 0.00981 0.00983 -3.07995 D36 -0.15698 -0.00608 0.00000 -0.02342 -0.02314 -0.18011 D37 1.06252 -0.01005 0.00000 -0.06713 -0.06667 0.99584 D38 -0.19569 -0.00536 0.00000 -0.10094 -0.10048 -0.29618 D39 -3.11323 -0.00447 0.00000 -0.00700 -0.00667 -3.11990 D40 -1.87155 -0.00763 0.00000 -0.03338 -0.03306 -1.90461 D41 -3.12976 -0.00293 0.00000 -0.06718 -0.06687 3.08655 D42 0.23589 -0.00205 0.00000 0.02675 0.02694 0.26282 Item Value Threshold Converged? Maximum Force 0.020382 0.000450 NO RMS Force 0.005042 0.000300 NO Maximum Displacement 0.270181 0.001800 NO RMS Displacement 0.052108 0.001200 NO Predicted change in Energy=-1.286722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432340 -0.170072 0.708824 2 6 0 -1.158180 -1.088087 -0.273498 3 6 0 -0.668647 -0.803375 -1.535184 4 6 0 0.670001 0.064102 1.538064 5 6 0 1.171092 0.451044 0.312450 6 6 0 1.484411 -0.407340 -0.721459 7 1 0 -1.874076 -0.452881 1.644451 8 1 0 -1.160632 -2.128266 0.009096 9 1 0 1.113071 1.499403 0.069944 10 1 0 1.614664 -1.460085 -0.574656 11 1 0 1.888205 -0.002700 -1.628994 12 1 0 -1.538861 0.865251 0.447630 13 1 0 -0.636039 -1.632328 -2.216760 14 1 0 -0.661616 0.187521 -1.939096 15 1 0 0.799535 -0.949089 1.867667 16 1 0 0.389413 0.772501 2.291522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372177 0.000000 3 C 2.453543 1.382952 0.000000 4 C 2.272072 2.819848 3.462564 0.000000 5 C 2.705689 2.852677 2.893434 1.379473 0.000000 6 C 3.257213 2.765388 2.335519 2.447645 1.379841 7 H 1.072619 2.143484 3.418477 2.598253 3.444468 8 H 2.097133 1.077885 2.093367 3.239666 3.490244 9 H 3.110374 3.460005 3.324716 2.100423 1.077605 10 H 3.549040 2.813849 2.562692 2.771123 2.153167 11 H 4.064409 3.506550 2.680927 3.393927 2.118806 12 H 1.073063 2.116713 2.733704 2.590358 2.744756 13 H 3.366203 2.084489 1.073672 4.322305 3.742067 14 H 2.780893 2.155915 1.070079 3.725463 2.915085 15 H 2.632688 2.904575 3.708933 1.073299 2.125353 16 H 2.590783 3.526494 4.271599 1.071568 2.151995 6 7 8 9 10 6 C 0.000000 7 H 4.108411 0.000000 8 H 3.239066 2.447509 0.000000 9 H 2.097589 3.900453 4.281753 0.000000 10 H 1.070882 4.255609 2.913675 3.070125 0.000000 11 H 1.072568 5.007281 4.061622 2.396567 1.819457 12 H 3.482302 1.811691 3.049018 2.752732 4.049318 13 H 2.869291 4.222888 2.339997 4.253955 2.791387 14 H 2.538096 3.836924 3.067139 2.984424 3.123740 15 H 2.732420 2.728415 2.947372 3.053723 2.624975 16 H 3.416007 2.653987 4.003318 2.446932 3.834143 11 12 13 14 15 11 H 0.000000 12 H 4.100059 0.000000 13 H 3.061530 3.761909 0.000000 14 H 2.575642 2.631603 1.841087 0.000000 15 H 3.782524 3.282747 4.382948 4.232999 0.000000 16 H 4.268226 2.669603 5.211464 4.398294 1.819814 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 -0.629996 1.455208 -0.283228 2 6 0 -1.312406 0.431873 0.325024 3 6 0 -1.524166 -0.828222 -0.204008 4 6 0 1.479463 0.825405 0.278770 5 6 0 1.335212 -0.403960 -0.330163 6 6 0 0.676857 -1.486086 0.217133 7 1 0 -0.559214 2.431484 0.155389 8 1 0 -1.560020 0.555024 1.366829 9 1 0 1.562659 -0.457677 -1.382120 10 1 0 0.449554 -1.552113 1.261529 11 1 0 0.639843 -2.405405 -0.334123 12 1 0 -0.453904 1.415640 -1.341004 13 1 0 -2.188980 -1.459106 0.355258 14 1 0 -1.358058 -1.053568 -1.236819 15 1 0 1.366254 0.906243 1.343016 16 1 0 1.952073 1.654173 -0.209124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5050635 3.5661341 2.2861143 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 226.3456477291 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998745 0.001289 0.008275 -0.049374 Ang= 5.74 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=4724386. 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) = -231.601439412 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019385712 0.007133987 0.011224886 2 6 -0.011303941 -0.007866263 -0.011334201 3 6 0.005514130 -0.001279021 0.026007538 4 6 -0.024771374 -0.007454143 -0.016941611 5 6 0.013709132 0.003751842 -0.005525707 6 6 -0.012388921 0.003120473 -0.000294670 7 1 -0.001513631 -0.002961507 -0.001450894 8 1 -0.004737535 0.000112655 -0.001155869 9 1 0.003447384 0.000045352 0.001220162 10 1 0.004782786 0.000816915 0.003580709 11 1 0.000501119 -0.001679061 -0.001001194 12 1 -0.001689861 0.000148989 0.000493239 13 1 0.011283733 0.003872727 -0.004641735 14 1 -0.006615062 -0.000456918 -0.001532386 15 1 -0.000448113 0.000383721 0.001247141 16 1 0.004844441 0.002310251 0.000104591 ------------------------------------------------------------------- Cartesian Forces: Max 0.026007538 RMS 0.008248877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016525099 RMS 0.003280192 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 --- -0.07680 0.00929 0.01122 0.01715 0.02159 Eigenvalues --- 0.02195 0.02500 0.02549 0.02694 0.02749 Eigenvalues --- 0.03035 0.03354 0.03621 0.04653 0.06313 Eigenvalues --- 0.07272 0.08653 0.09400 0.10240 0.11772 Eigenvalues --- 0.12230 0.12495 0.13220 0.13833 0.15592 Eigenvalues --- 0.15749 0.18340 0.21826 0.36030 0.36030 Eigenvalues --- 0.36032 0.36044 0.36058 0.36059 0.36062 Eigenvalues --- 0.36110 0.36369 0.36392 0.41551 0.44478 Eigenvalues --- 0.46280 0.467941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 A16 D30 A10 1 0.35043 0.28188 0.22949 0.22321 -0.21063 A1 A25 D25 D39 D3 1 0.20030 -0.19912 0.19628 -0.19408 -0.18837 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03686 0.09034 0.00713 -0.07680 2 R2 -0.64668 -0.02099 -0.01106 0.00929 3 R3 0.00188 -0.00137 -0.02119 0.01122 4 R4 0.00159 0.00234 0.00286 0.01715 5 R5 -0.03618 -0.08172 0.00024 0.02159 6 R6 -0.00002 0.00215 0.00174 0.02195 7 R7 0.66346 -0.10039 0.00446 0.02500 8 R8 -0.00159 -0.00091 0.00007 0.02549 9 R9 -0.00121 -0.00117 -0.00173 0.02694 10 R10 -0.03683 0.07867 -0.00475 0.02749 11 R11 -0.00128 0.00233 0.00234 0.03035 12 R12 -0.00154 -0.00138 0.00598 0.03354 13 R13 0.03613 -0.10520 -0.00035 0.03621 14 R14 -0.00002 0.00054 0.00232 0.04653 15 R15 0.00164 -0.00038 -0.00165 0.06313 16 R16 0.00188 -0.00063 0.00042 0.07272 17 A1 0.07949 0.20030 -0.00029 0.08653 18 A2 -0.00041 -0.04693 0.00149 0.09400 19 A3 -0.00543 -0.01266 0.00031 0.10240 20 A4 -0.02520 0.01677 -0.00091 0.11772 21 A5 0.00745 -0.04052 0.00022 0.12230 22 A6 -0.01555 -0.00558 0.00006 0.12495 23 A7 -0.00579 0.03211 -0.00152 0.13220 24 A8 0.00380 -0.01484 0.00036 0.13833 25 A9 0.00234 -0.01073 0.00045 0.15592 26 A10 -0.07028 -0.21063 0.00072 0.15749 27 A11 0.00400 0.01630 0.00983 0.18340 28 A12 0.00422 0.01741 -0.00118 0.21826 29 A13 0.01423 0.05317 -0.00007 0.36030 30 A14 -0.00471 -0.01222 -0.00010 0.36030 31 A15 0.01159 0.02355 0.00004 0.36032 32 A16 -0.07647 0.22949 0.00054 0.36044 33 A17 -0.00528 -0.03156 -0.00022 0.36058 34 A18 0.02480 -0.02760 0.00009 0.36059 35 A19 0.00801 -0.02100 0.00001 0.36062 36 A20 -0.00837 -0.03072 0.00009 0.36110 37 A21 0.01543 0.00182 -0.00029 0.36369 38 A22 0.00020 -0.00699 -0.00034 0.36392 39 A23 -0.00205 -0.00789 0.00407 0.41551 40 A24 0.00261 0.01216 -0.00046 0.44478 41 A25 0.08181 -0.19912 -0.00823 0.46280 42 A26 0.00540 -0.02546 0.00538 0.46794 43 A27 -0.02345 0.01536 0.000001000.00000 44 A28 -0.00472 0.02359 0.000001000.00000 45 A29 0.00082 0.03341 0.000001000.00000 46 A30 -0.01406 0.01409 0.000001000.00000 47 D1 -0.07140 -0.09548 0.000001000.00000 48 D2 -0.06890 -0.05583 0.000001000.00000 49 D3 -0.06337 -0.18837 0.000001000.00000 50 D4 -0.06086 -0.14872 0.000001000.00000 51 D5 0.00633 0.01497 0.000001000.00000 52 D6 0.00884 0.05462 0.000001000.00000 53 D7 -0.00279 -0.06752 0.000001000.00000 54 D8 -0.04171 0.05223 0.000001000.00000 55 D9 -0.08549 0.05748 0.000001000.00000 56 D10 0.08249 0.04490 0.000001000.00000 57 D11 0.04358 0.16465 0.000001000.00000 58 D12 -0.00021 0.16990 0.000001000.00000 59 D13 0.03836 -0.00888 0.000001000.00000 60 D14 -0.00056 0.11087 0.000001000.00000 61 D15 -0.04434 0.11612 0.000001000.00000 62 D16 -0.06882 -0.12448 0.000001000.00000 63 D17 -0.04767 -0.05040 0.000001000.00000 64 D18 0.01224 0.12060 0.000001000.00000 65 D19 -0.07146 -0.16323 0.000001000.00000 66 D20 -0.05031 -0.08915 0.000001000.00000 67 D21 0.00960 0.08185 0.000001000.00000 68 D22 -0.00355 -0.06742 0.000001000.00000 69 D23 -0.04588 0.01818 0.000001000.00000 70 D24 -0.09006 0.08673 0.000001000.00000 71 D25 0.08389 0.19628 0.000001000.00000 72 D26 0.04156 0.28188 0.000001000.00000 73 D27 -0.00262 0.35043 0.000001000.00000 74 D28 0.04040 0.06906 0.000001000.00000 75 D29 -0.00193 0.15467 0.000001000.00000 76 D30 -0.04611 0.22321 0.000001000.00000 77 D31 0.06296 -0.08469 0.000001000.00000 78 D32 0.06705 -0.09658 0.000001000.00000 79 D33 -0.01349 0.07251 0.000001000.00000 80 D34 -0.00939 0.06062 0.000001000.00000 81 D35 0.05034 -0.12986 0.000001000.00000 82 D36 0.05443 -0.14175 0.000001000.00000 83 D37 0.07604 -0.15941 0.000001000.00000 84 D38 -0.00705 0.07239 0.000001000.00000 85 D39 0.06208 -0.19408 0.000001000.00000 86 D40 0.07254 -0.14507 0.000001000.00000 87 D41 -0.01055 0.08674 0.000001000.00000 88 D42 0.05857 -0.17974 0.000001000.00000 RFO step: Lambda0=6.563641671D-04 Lambda=-2.09137570D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.04058460 RMS(Int)= 0.00737523 Iteration 2 RMS(Cart)= 0.01140717 RMS(Int)= 0.00023591 Iteration 3 RMS(Cart)= 0.00002139 RMS(Int)= 0.00023540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59304 0.00837 0.00000 0.00684 0.00689 2.59993 R2 6.15524 -0.00330 0.00000 -0.08562 -0.08554 6.06970 R3 2.02696 0.00014 0.00000 0.00097 0.00097 2.02792 R4 2.02780 0.00019 0.00000 0.00026 0.00026 2.02806 R5 2.61340 -0.00221 0.00000 0.00270 0.00270 2.61611 R6 2.03691 -0.00040 0.00000 -0.00121 -0.00121 2.03570 R7 6.54330 -0.01653 0.00000 -0.27017 -0.27029 6.27301 R8 2.02895 0.00030 0.00000 0.00068 0.00068 2.02963 R9 2.02216 0.00011 0.00000 0.00065 0.00065 2.02281 R10 2.60683 0.00618 0.00000 0.00380 0.00380 2.61063 R11 2.02824 -0.00003 0.00000 -0.00036 -0.00036 2.02788 R12 2.02497 0.00033 0.00000 0.00139 0.00139 2.02636 R13 2.60752 -0.00344 0.00000 0.00635 0.00640 2.61392 R14 2.03638 -0.00042 0.00000 -0.00117 -0.00117 2.03520 R15 2.02367 0.00027 0.00000 0.00147 0.00147 2.02515 R16 2.02686 0.00040 0.00000 0.00140 0.00140 2.02826 A1 0.99798 0.00365 0.00000 0.00089 0.00119 0.99917 A2 2.12980 -0.00237 0.00000 -0.00210 -0.00223 2.12757 A3 2.08412 0.00068 0.00000 -0.00350 -0.00360 2.08051 A4 2.39294 0.00081 0.00000 0.02934 0.02923 2.42217 A5 1.62311 -0.00129 0.00000 -0.00869 -0.00880 1.61431 A6 2.01068 0.00060 0.00000 -0.00323 -0.00337 2.00731 A7 2.19704 -0.00257 0.00000 -0.03182 -0.03254 2.16450 A8 2.04595 0.00015 0.00000 0.00666 0.00634 2.05230 A9 2.02491 0.00192 0.00000 0.01630 0.01594 2.04085 A10 0.90038 -0.00197 0.00000 0.02833 0.02838 0.92876 A11 2.01634 0.00406 0.00000 0.01039 0.01064 2.02698 A12 2.13806 -0.00167 0.00000 -0.00888 -0.00951 2.12855 A13 2.41151 0.00140 0.00000 -0.00118 -0.00180 2.40971 A14 1.67145 0.00007 0.00000 0.00384 0.00429 1.67575 A15 2.06591 -0.00204 0.00000 -0.01217 -0.01227 2.05363 A16 0.95469 0.00555 0.00000 0.02084 0.02045 0.97514 A17 1.65361 -0.00204 0.00000 -0.01435 -0.01435 1.63926 A18 2.33017 0.00120 0.00000 0.03778 0.03807 2.36824 A19 2.08724 0.00026 0.00000 -0.00702 -0.00718 2.08006 A20 2.13459 -0.00206 0.00000 -0.00032 -0.00108 2.13351 A21 2.02610 0.00048 0.00000 -0.00616 -0.00650 2.01961 A22 2.18182 -0.00336 0.00000 -0.02825 -0.02812 2.15370 A23 2.04123 0.00082 0.00000 0.00862 0.00827 2.04949 A24 2.03623 0.00209 0.00000 0.01236 0.01196 2.04818 A25 0.95492 -0.00367 0.00000 0.00012 0.00037 0.95529 A26 1.69142 -0.00076 0.00000 -0.00431 -0.00461 1.68681 A27 2.32018 0.00470 0.00000 0.04238 0.04217 2.36235 A28 2.13703 -0.00195 0.00000 -0.01365 -0.01381 2.12321 A29 2.07693 0.00282 0.00000 0.00580 0.00540 2.08233 A30 2.02759 -0.00116 0.00000 -0.00692 -0.00764 2.01996 D1 -0.96999 0.00365 0.00000 0.08186 0.08160 -0.88839 D2 1.97634 0.00076 0.00000 0.02807 0.02805 2.00439 D3 3.06749 0.00084 0.00000 0.04502 0.04487 3.11236 D4 -0.26936 -0.00204 0.00000 -0.00877 -0.00868 -0.27804 D5 0.30433 0.00410 0.00000 0.07313 0.07304 0.37737 D6 -3.03252 0.00121 0.00000 0.01934 0.01949 -3.01303 D7 -3.08484 -0.00079 0.00000 -0.00801 -0.00819 -3.09303 D8 -0.89994 -0.00140 0.00000 -0.02208 -0.02231 -0.92225 D9 1.47418 0.00078 0.00000 0.00756 0.00751 1.48169 D10 -1.27890 -0.00126 0.00000 -0.02225 -0.02226 -1.30116 D11 0.90601 -0.00186 0.00000 -0.03631 -0.03639 0.86962 D12 -3.00306 0.00032 0.00000 -0.00668 -0.00657 -3.00963 D13 1.04353 -0.00126 0.00000 -0.00975 -0.00979 1.03375 D14 -3.05474 -0.00187 0.00000 -0.02381 -0.02391 -3.07866 D15 -0.68063 0.00031 0.00000 0.00582 0.00591 -0.67472 D16 0.96481 -0.00575 0.00000 -0.06629 -0.06651 0.89830 D17 -3.00644 -0.00639 0.00000 -0.07664 -0.07644 -3.08288 D18 -0.24508 -0.00574 0.00000 -0.10990 -0.10984 -0.35492 D19 -1.98360 -0.00272 0.00000 -0.01219 -0.01238 -1.99598 D20 0.32834 -0.00337 0.00000 -0.02254 -0.02231 0.30603 D21 3.08969 -0.00272 0.00000 -0.05580 -0.05571 3.03399 D22 -3.07001 -0.00023 0.00000 -0.00768 -0.00780 -3.07781 D23 1.06200 -0.00015 0.00000 -0.00247 -0.00246 1.05953 D24 -1.26642 0.00064 0.00000 -0.01030 -0.01027 -1.27669 D25 1.70366 -0.00374 0.00000 -0.05975 -0.05983 1.64383 D26 -0.44752 -0.00366 0.00000 -0.05454 -0.05449 -0.50201 D27 -2.77593 -0.00287 0.00000 -0.06237 -0.06230 -2.83823 D28 -0.84423 -0.00162 0.00000 -0.03698 -0.03697 -0.88119 D29 -2.99541 -0.00154 0.00000 -0.03177 -0.03163 -3.02703 D30 0.95936 -0.00075 0.00000 -0.03960 -0.03943 0.91993 D31 -0.92634 0.00214 0.00000 0.05532 0.05554 -0.87079 D32 1.97350 0.00026 0.00000 0.02125 0.02148 1.99498 D33 0.35493 0.00336 0.00000 0.05741 0.05731 0.41224 D34 -3.02842 0.00148 0.00000 0.02334 0.02324 -3.00518 D35 -3.07995 -0.00187 0.00000 0.00156 0.00167 -3.07827 D36 -0.18011 -0.00375 0.00000 -0.03251 -0.03239 -0.21250 D37 0.99584 -0.00692 0.00000 -0.07741 -0.07745 0.91839 D38 -0.29618 -0.00440 0.00000 -0.08358 -0.08350 -0.37967 D39 -3.11990 -0.00314 0.00000 -0.02763 -0.02773 3.13556 D40 -1.90461 -0.00489 0.00000 -0.04298 -0.04296 -1.94757 D41 3.08655 -0.00237 0.00000 -0.04915 -0.04900 3.03755 D42 0.26282 -0.00111 0.00000 0.00679 0.00677 0.26959 Item Value Threshold Converged? Maximum Force 0.016525 0.000450 NO RMS Force 0.003280 0.000300 NO Maximum Displacement 0.212164 0.001800 NO RMS Displacement 0.049921 0.001200 NO Predicted change in Energy=-9.685228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395979 -0.171040 0.738067 2 6 0 -1.151105 -1.096933 -0.249683 3 6 0 -0.609386 -0.786375 -1.485244 4 6 0 0.605636 0.056756 1.486649 5 6 0 1.152971 0.457909 0.283318 6 6 0 1.439351 -0.414334 -0.751332 7 1 0 -1.841903 -0.445570 1.674759 8 1 0 -1.171960 -2.138050 0.026180 9 1 0 1.122683 1.508968 0.050400 10 1 0 1.579747 -1.462902 -0.580302 11 1 0 1.859326 -0.030222 -1.661318 12 1 0 -1.499862 0.863451 0.471989 13 1 0 -0.523767 -1.599137 -2.182118 14 1 0 -0.635670 0.207565 -1.881734 15 1 0 0.731632 -0.960076 1.805613 16 1 0 0.338285 0.755587 2.254758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375823 0.000000 3 C 2.437309 1.384383 0.000000 4 C 2.149123 2.726167 3.319533 0.000000 5 C 2.664492 2.830263 2.789616 1.381486 0.000000 6 C 3.211945 2.725446 2.207796 2.434248 1.383228 7 H 1.073130 2.145915 3.408939 2.505627 3.423690 8 H 2.103829 1.077247 2.104262 3.179622 3.494342 9 H 3.104668 3.471437 3.259887 2.106909 1.076983 10 H 3.501707 2.775031 2.463517 2.744183 2.148835 11 H 4.046466 3.491888 2.587917 3.389542 2.125751 12 H 1.073201 2.117911 2.710283 2.472532 2.690276 13 H 3.365664 2.092861 1.074033 4.180596 3.622328 14 H 2.754046 2.151971 1.070425 3.592992 2.819461 15 H 2.507780 2.790640 3.557843 1.073108 2.122637 16 H 2.483276 3.452874 4.154918 1.072302 2.153811 6 7 8 9 10 6 C 0.000000 7 H 4.080872 0.000000 8 H 3.224076 2.455835 0.000000 9 H 2.107639 3.904808 4.308910 0.000000 10 H 1.071661 4.222317 2.897505 3.072248 0.000000 11 H 1.073311 5.000102 4.059468 2.416967 1.816407 12 H 3.430484 1.810299 3.052093 2.733527 4.000404 13 H 2.702728 4.236001 2.363717 4.165963 2.647479 14 H 2.443415 3.811854 3.070773 2.918664 3.064679 15 H 2.708628 2.627722 2.859663 3.054483 2.581613 16 H 3.408465 2.555855 3.952282 2.458059 3.807951 11 12 13 14 15 11 H 0.000000 12 H 4.078455 0.000000 13 H 2.900321 3.749852 0.000000 14 H 2.515975 2.591723 1.834918 0.000000 15 H 3.762437 3.175432 4.229235 4.102369 0.000000 16 H 4.273957 2.562944 5.096443 4.284797 1.816577 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 -0.617086 1.436643 -0.286507 2 6 0 -1.315166 0.410369 0.307071 3 6 0 -1.415469 -0.865271 -0.221321 4 6 0 1.373164 0.862512 0.286211 5 6 0 1.330384 -0.381649 -0.312735 6 6 0 0.661285 -1.464600 0.228416 7 1 0 -0.583519 2.420780 0.140057 8 1 0 -1.610779 0.537275 1.335161 9 1 0 1.613459 -0.442855 -1.350047 10 1 0 0.430609 -1.518079 1.273589 11 1 0 0.666234 -2.400918 -0.296255 12 1 0 -0.413406 1.391230 -1.339224 13 1 0 -2.038467 -1.553496 0.318834 14 1 0 -1.236646 -1.064916 -1.257648 15 1 0 1.220556 0.938649 1.345680 16 1 0 1.849290 1.704304 -0.176954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5191773 3.8227330 2.3881360 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 229.2424783838 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.001801 0.010487 -0.012340 Ang= 1.87 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=4724549. 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) = -231.610346196 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 0.017035839 0.006247356 0.009095242 2 6 -0.011115908 -0.005579280 -0.011517638 3 6 0.003156674 -0.003005182 0.020309274 4 6 -0.020791049 -0.006034594 -0.012626493 5 6 0.015209080 0.002177505 -0.004266618 6 6 -0.010597091 0.003058106 0.001956198 7 1 -0.002644493 -0.002721934 -0.001730653 8 1 -0.003399105 0.000163558 -0.001320745 9 1 0.002718158 -0.000093174 0.000654718 10 1 0.005426341 0.001240927 0.003227046 11 1 0.000649758 -0.001126896 -0.000510670 12 1 -0.003732564 -0.000310715 0.000048662 13 1 0.007932732 0.003886726 -0.004028884 14 1 -0.007015816 -0.000878138 -0.002036144 15 1 0.001154617 0.000672337 0.002215677 16 1 0.006012826 0.002303397 0.000531027 ------------------------------------------------------------------- Cartesian Forces: Max 0.020791049 RMS 0.007117183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006669316 RMS 0.002626932 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07625 0.00904 0.00937 0.01749 0.02177 Eigenvalues --- 0.02220 0.02498 0.02515 0.02688 0.02851 Eigenvalues --- 0.03270 0.03461 0.03954 0.04921 0.06233 Eigenvalues --- 0.07423 0.08453 0.09389 0.09938 0.11690 Eigenvalues --- 0.12423 0.12661 0.13165 0.14147 0.15448 Eigenvalues --- 0.15571 0.18440 0.22032 0.36030 0.36030 Eigenvalues --- 0.36032 0.36044 0.36058 0.36059 0.36062 Eigenvalues --- 0.36110 0.36369 0.36392 0.41742 0.44438 Eigenvalues --- 0.46370 0.468391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 D30 A16 A10 1 0.35289 0.27841 0.22506 0.22475 -0.21328 A25 D39 A1 D25 D3 1 -0.20069 -0.19559 0.19324 0.19292 -0.18375 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03528 0.08939 0.00441 -0.07625 2 R2 -0.65103 -0.03155 -0.01578 0.00904 3 R3 0.00180 -0.00146 -0.00723 0.00937 4 R4 0.00151 0.00238 -0.00124 0.01749 5 R5 -0.03463 -0.08010 0.00032 0.02177 6 R6 0.00000 0.00227 0.00078 0.02220 7 R7 0.66204 -0.11716 0.00066 0.02498 8 R8 -0.00165 -0.00100 -0.00184 0.02515 9 R9 -0.00132 -0.00118 0.00151 0.02688 10 R10 -0.03541 0.07848 0.00386 0.02851 11 R11 -0.00135 0.00223 0.00297 0.03270 12 R12 -0.00163 -0.00146 -0.00271 0.03461 13 R13 0.03494 -0.10331 -0.00398 0.03954 14 R14 0.00000 0.00058 -0.00292 0.04921 15 R15 0.00153 -0.00025 -0.00091 0.06233 16 R16 0.00180 -0.00065 0.00075 0.07423 17 A1 0.07615 0.19324 -0.00028 0.08453 18 A2 -0.00011 -0.04810 0.00226 0.09389 19 A3 -0.00666 -0.01376 0.00122 0.09938 20 A4 -0.02303 0.01868 0.00086 0.11690 21 A5 0.00694 -0.04041 -0.00008 0.12423 22 A6 -0.01568 -0.00610 0.00007 0.12661 23 A7 -0.00338 0.03208 -0.00014 0.13165 24 A8 0.00495 -0.01378 0.00083 0.14147 25 A9 -0.00125 -0.01016 0.00063 0.15448 26 A10 -0.07084 -0.21328 -0.00084 0.15571 27 A11 0.00217 0.01338 0.00789 0.18440 28 A12 0.00658 0.02343 -0.00649 0.22032 29 A13 0.01509 0.05754 0.00001 0.36030 30 A14 -0.00590 -0.01643 0.00011 0.36030 31 A15 0.01312 0.02649 -0.00010 0.36032 32 A16 -0.07527 0.22475 0.00047 0.36044 33 A17 -0.00610 -0.03200 -0.00011 0.36058 34 A18 0.02320 -0.02547 -0.00002 0.36059 35 A19 0.00823 -0.02345 -0.00005 0.36062 36 A20 -0.00573 -0.03487 -0.00004 0.36110 37 A21 0.01590 0.00032 -0.00016 0.36369 38 A22 0.00133 -0.00688 -0.00034 0.36392 39 A23 -0.00431 -0.00806 -0.00190 0.41742 40 A24 0.00351 0.01134 -0.00061 0.44438 41 A25 0.07732 -0.20069 -0.00788 0.46370 42 A26 0.00635 -0.02708 0.00644 0.46839 43 A27 -0.02150 0.01613 0.000001000.00000 44 A28 -0.00651 0.02721 0.000001000.00000 45 A29 0.00046 0.04002 0.000001000.00000 46 A30 -0.01432 0.01687 0.000001000.00000 47 D1 -0.06817 -0.09430 0.000001000.00000 48 D2 -0.06673 -0.05720 0.000001000.00000 49 D3 -0.06049 -0.18375 0.000001000.00000 50 D4 -0.05904 -0.14665 0.000001000.00000 51 D5 0.00745 0.01214 0.000001000.00000 52 D6 0.00889 0.04924 0.000001000.00000 53 D7 -0.00220 -0.07307 0.000001000.00000 54 D8 -0.04190 0.05133 0.000001000.00000 55 D9 -0.08668 0.06022 0.000001000.00000 56 D10 0.08499 0.04203 0.000001000.00000 57 D11 0.04529 0.16643 0.000001000.00000 58 D12 0.00051 0.17532 0.000001000.00000 59 D13 0.03977 -0.01359 0.000001000.00000 60 D14 0.00007 0.11080 0.000001000.00000 61 D15 -0.04471 0.11970 0.000001000.00000 62 D16 -0.06750 -0.12519 0.000001000.00000 63 D17 -0.04905 -0.05842 0.000001000.00000 64 D18 0.01205 0.11585 0.000001000.00000 65 D19 -0.06974 -0.16153 0.000001000.00000 66 D20 -0.05130 -0.09477 0.000001000.00000 67 D21 0.00980 0.07950 0.000001000.00000 68 D22 -0.00191 -0.06716 0.000001000.00000 69 D23 -0.04384 0.01832 0.000001000.00000 70 D24 -0.08833 0.09281 0.000001000.00000 71 D25 0.08526 0.19292 0.000001000.00000 72 D26 0.04332 0.27841 0.000001000.00000 73 D27 -0.00116 0.35289 0.000001000.00000 74 D28 0.04081 0.06509 0.000001000.00000 75 D29 -0.00113 0.15057 0.000001000.00000 76 D30 -0.04561 0.22506 0.000001000.00000 77 D31 0.06301 -0.08068 0.000001000.00000 78 D32 0.06580 -0.09422 0.000001000.00000 79 D33 -0.01188 0.06968 0.000001000.00000 80 D34 -0.00910 0.05614 0.000001000.00000 81 D35 0.05339 -0.12587 0.000001000.00000 82 D36 0.05617 -0.13941 0.000001000.00000 83 D37 0.07220 -0.16297 0.000001000.00000 84 D38 -0.00791 0.07004 0.000001000.00000 85 D39 0.05852 -0.19559 0.000001000.00000 86 D40 0.07057 -0.14660 0.000001000.00000 87 D41 -0.00955 0.08641 0.000001000.00000 88 D42 0.05689 -0.17922 0.000001000.00000 RFO step: Lambda0=2.543019626D-04 Lambda=-1.47558818D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.04631294 RMS(Int)= 0.00499964 Iteration 2 RMS(Cart)= 0.00639042 RMS(Int)= 0.00140746 Iteration 3 RMS(Cart)= 0.00001086 RMS(Int)= 0.00140742 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00140742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59993 0.00553 0.00000 0.01042 0.01099 2.61092 R2 6.06970 0.00129 0.00000 0.00637 0.00571 6.07541 R3 2.02792 0.00028 0.00000 0.00187 0.00187 2.02979 R4 2.02806 0.00005 0.00000 0.00027 0.00027 2.02832 R5 2.61611 -0.00512 0.00000 -0.00831 -0.00750 2.60861 R6 2.03570 -0.00043 0.00000 -0.00222 -0.00222 2.03348 R7 6.27301 -0.00661 0.00000 -0.23976 -0.24030 6.03270 R8 2.02963 0.00031 0.00000 0.00144 0.00144 2.03107 R9 2.02281 0.00011 0.00000 0.00131 0.00131 2.02412 R10 2.61063 0.00354 0.00000 0.00313 0.00393 2.61456 R11 2.02788 0.00016 0.00000 0.00082 0.00082 2.02870 R12 2.02636 0.00038 0.00000 0.00235 0.00235 2.02870 R13 2.61392 -0.00665 0.00000 -0.00608 -0.00547 2.60845 R14 2.03520 -0.00031 0.00000 -0.00181 -0.00181 2.03339 R15 2.02515 0.00001 0.00000 0.00138 0.00138 2.02653 R16 2.02826 0.00028 0.00000 0.00195 0.00195 2.03021 A1 0.99917 0.00540 0.00000 0.03711 0.03793 1.03710 A2 2.12757 -0.00328 0.00000 -0.01657 -0.01899 2.10858 A3 2.08051 0.00086 0.00000 -0.01879 -0.02113 2.05939 A4 2.42217 0.00016 0.00000 0.04547 0.04535 2.46752 A5 1.61431 -0.00038 0.00000 0.01165 0.01185 1.62616 A6 2.00731 0.00040 0.00000 -0.01005 -0.01301 1.99430 A7 2.16450 -0.00340 0.00000 -0.04810 -0.04839 2.11611 A8 2.05230 0.00109 0.00000 0.01444 0.01339 2.06569 A9 2.04085 0.00184 0.00000 0.01848 0.01739 2.05824 A10 0.92876 0.00109 0.00000 0.05980 0.06151 0.99027 A11 2.02698 0.00192 0.00000 0.01365 0.01316 2.04013 A12 2.12855 -0.00104 0.00000 -0.02410 -0.02773 2.10082 A13 2.40971 0.00102 0.00000 -0.00155 -0.00386 2.40585 A14 1.67575 0.00010 0.00000 0.02242 0.02473 1.70048 A15 2.05363 -0.00163 0.00000 -0.02587 -0.02658 2.02705 A16 0.97514 0.00667 0.00000 0.06403 0.06510 1.04024 A17 1.63926 -0.00126 0.00000 0.00364 0.00428 1.64354 A18 2.36824 0.00109 0.00000 0.06690 0.06702 2.43525 A19 2.08006 0.00060 0.00000 -0.02719 -0.03121 2.04885 A20 2.13351 -0.00295 0.00000 -0.01194 -0.01812 2.11539 A21 2.01961 0.00019 0.00000 -0.01475 -0.01938 2.00023 A22 2.15370 -0.00431 0.00000 -0.05065 -0.04936 2.10435 A23 2.04949 0.00169 0.00000 0.01946 0.01826 2.06775 A24 2.04818 0.00220 0.00000 0.01894 0.01761 2.06580 A25 0.95529 0.00050 0.00000 0.02676 0.02785 0.98313 A26 1.68681 -0.00083 0.00000 0.01017 0.01036 1.69717 A27 2.36235 0.00277 0.00000 0.04699 0.04633 2.40868 A28 2.12321 -0.00125 0.00000 -0.02985 -0.03163 2.09158 A29 2.08233 0.00057 0.00000 -0.00178 -0.00428 2.07805 A30 2.01996 -0.00044 0.00000 -0.00892 -0.01184 2.00812 D1 -0.88839 0.00172 0.00000 0.09821 0.09771 -0.79068 D2 2.00439 -0.00019 0.00000 0.02872 0.02872 2.03311 D3 3.11236 -0.00095 0.00000 0.02769 0.02803 3.14040 D4 -0.27804 -0.00286 0.00000 -0.04179 -0.04096 -0.31900 D5 0.37737 0.00470 0.00000 0.16007 0.15902 0.53639 D6 -3.01303 0.00279 0.00000 0.09059 0.09003 -2.92301 D7 -3.09303 -0.00071 0.00000 -0.00932 -0.00964 -3.10267 D8 -0.92225 -0.00183 0.00000 -0.06436 -0.06509 -0.98734 D9 1.48169 -0.00046 0.00000 -0.00437 -0.00476 1.47693 D10 -1.30116 -0.00039 0.00000 -0.01560 -0.01547 -1.31663 D11 0.86962 -0.00151 0.00000 -0.07064 -0.07091 0.79871 D12 -3.00963 -0.00013 0.00000 -0.01065 -0.01058 -3.02021 D13 1.03375 -0.00005 0.00000 0.03665 0.03695 1.07070 D14 -3.07866 -0.00117 0.00000 -0.01839 -0.01850 -3.09715 D15 -0.67472 0.00020 0.00000 0.04160 0.04183 -0.63289 D16 0.89830 -0.00352 0.00000 -0.08004 -0.08077 0.81753 D17 -3.08288 -0.00335 0.00000 -0.09037 -0.08927 3.11104 D18 -0.35492 -0.00569 0.00000 -0.19245 -0.19180 -0.54672 D19 -1.99598 -0.00153 0.00000 -0.01052 -0.01159 -2.00757 D20 0.30603 -0.00136 0.00000 -0.02085 -0.02009 0.28594 D21 3.03399 -0.00370 0.00000 -0.12293 -0.12263 2.91136 D22 -3.07781 -0.00012 0.00000 -0.00027 -0.00128 -3.07909 D23 1.05953 0.00055 0.00000 0.05965 0.05934 1.11887 D24 -1.27669 0.00091 0.00000 0.00849 0.00850 -1.26819 D25 1.64383 -0.00379 0.00000 -0.09133 -0.09206 1.55177 D26 -0.50201 -0.00312 0.00000 -0.03141 -0.03145 -0.53346 D27 -2.83823 -0.00277 0.00000 -0.08257 -0.08229 -2.92052 D28 -0.88119 -0.00201 0.00000 -0.07547 -0.07535 -0.95654 D29 -3.02703 -0.00134 0.00000 -0.01555 -0.01474 -3.04177 D30 0.91993 -0.00099 0.00000 -0.06671 -0.06558 0.85435 D31 -0.87079 0.00123 0.00000 0.06675 0.06722 -0.80357 D32 1.99498 -0.00014 0.00000 0.01842 0.01916 2.01414 D33 0.41224 0.00412 0.00000 0.14582 0.14436 0.55660 D34 -3.00518 0.00275 0.00000 0.09749 0.09630 -2.90888 D35 -3.07827 -0.00313 0.00000 -0.03889 -0.03818 -3.11646 D36 -0.21250 -0.00449 0.00000 -0.08722 -0.08624 -0.29875 D37 0.91839 -0.00457 0.00000 -0.09706 -0.09689 0.82150 D38 -0.37967 -0.00489 0.00000 -0.16165 -0.16057 -0.54024 D39 3.13556 -0.00132 0.00000 -0.03361 -0.03375 3.10181 D40 -1.94757 -0.00313 0.00000 -0.04885 -0.04899 -1.99656 D41 3.03755 -0.00345 0.00000 -0.11344 -0.11267 2.92488 D42 0.26959 0.00012 0.00000 0.01461 0.01415 0.28375 Item Value Threshold Converged? Maximum Force 0.006669 0.000450 NO RMS Force 0.002627 0.000300 NO Maximum Displacement 0.169037 0.001800 NO RMS Displacement 0.047272 0.001200 NO Predicted change in Energy=-9.312673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390876 -0.178429 0.755768 2 6 0 -1.201582 -1.117554 -0.239795 3 6 0 -0.587964 -0.784771 -1.430708 4 6 0 0.564717 0.051539 1.426413 5 6 0 1.187786 0.479408 0.267547 6 6 0 1.432796 -0.403466 -0.764841 7 1 0 -1.870193 -0.444718 1.679390 8 1 0 -1.261410 -2.159472 0.022423 9 1 0 1.204313 1.533748 0.053243 10 1 0 1.620135 -1.437228 -0.549742 11 1 0 1.884552 -0.037584 -1.668311 12 1 0 -1.534660 0.844154 0.463003 13 1 0 -0.450689 -1.576364 -2.144656 14 1 0 -0.688028 0.202435 -1.834075 15 1 0 0.742464 -0.960282 1.738051 16 1 0 0.348640 0.734182 2.226290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381642 0.000000 3 C 2.406864 1.380415 0.000000 4 C 2.080143 2.694965 3.192370 0.000000 5 C 2.705662 2.918350 2.763242 1.383567 0.000000 6 C 3.214968 2.779487 2.161538 2.400455 1.380334 7 H 1.074118 2.140799 3.381191 2.497809 3.492641 8 H 2.116386 1.076072 2.110669 3.192882 3.608648 9 H 3.187492 3.592159 3.284798 2.119345 1.076026 10 H 3.514985 2.856632 2.465259 2.689893 2.128000 11 H 4.077307 3.568083 2.593854 3.365594 2.121394 12 H 1.073341 2.110252 2.671286 2.442086 2.753717 13 H 3.354197 2.098295 1.074796 4.053843 3.567846 14 H 2.710414 2.132566 1.071118 3.496129 2.830585 15 H 2.475341 2.777755 3.441203 1.073543 2.105564 16 H 2.453815 3.451622 4.069162 1.073543 2.146101 6 7 8 9 10 6 C 0.000000 7 H 4.109221 0.000000 8 H 3.310905 2.461003 0.000000 9 H 2.115246 4.001408 4.440791 0.000000 10 H 1.072393 4.258696 3.025279 3.059935 0.000000 11 H 1.074342 5.046877 4.154283 2.428077 1.811109 12 H 3.445280 1.803710 3.048039 2.854018 4.022821 13 H 2.612871 4.233077 2.386109 4.152420 2.617521 14 H 2.451178 3.763078 3.058424 2.985854 3.108958 15 H 2.655385 2.663686 2.897749 3.045007 2.496353 16 H 3.378832 2.571405 3.977754 2.468525 3.746742 11 12 13 14 15 11 H 0.000000 12 H 4.124436 0.000000 13 H 2.836917 3.719379 0.000000 14 H 2.589064 2.530841 1.821240 0.000000 15 H 3.709318 3.172859 4.108355 4.019739 0.000000 16 H 4.257061 2.582266 5.008265 4.224216 1.806844 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 -1.060834 1.149664 -0.282272 2 6 0 -1.429206 -0.053153 0.289100 3 6 0 -0.989777 -1.255525 -0.227378 4 6 0 0.937114 1.236562 0.290130 5 6 0 1.426051 0.083951 -0.298671 6 6 0 1.121361 -1.155949 0.225861 7 1 0 -1.407719 2.081214 0.124686 8 1 0 -1.808495 -0.045695 1.296084 9 1 0 1.780076 0.136713 -1.313419 10 1 0 0.960481 -1.264238 1.280574 11 1 0 1.483311 -2.036501 -0.271964 12 1 0 -0.879995 1.170510 -1.340064 13 1 0 -1.295365 -2.147176 0.289111 14 1 0 -0.804223 -1.358417 -1.277271 15 1 0 0.794881 1.225530 1.354152 16 1 0 1.148793 2.204764 -0.122511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6120618 3.8174788 2.4031514 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 229.9063701204 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984706 -0.002287 0.008127 -0.174022 Ang= -20.07 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=4724535. 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) = -231.617108608 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.012263913 0.007960394 0.009841018 2 6 0.004443725 -0.004316070 -0.008194164 3 6 -0.004183803 -0.005381698 0.004152978 4 6 -0.016206117 -0.003903153 0.002842082 5 6 0.002066142 0.000601676 -0.009458329 6 6 -0.000128008 0.002778814 0.003205414 7 1 -0.000837204 -0.001707824 -0.000289468 8 1 -0.000932755 0.000086803 -0.000122335 9 1 0.000587680 -0.000075204 0.000036076 10 1 0.000181957 -0.000272414 0.000095076 11 1 -0.001590969 -0.001413718 -0.001804796 12 1 -0.000848333 0.001079981 0.001317098 13 1 0.004661599 0.003148820 -0.003295788 14 1 -0.000773276 0.000172572 -0.001006148 15 1 -0.002663168 -0.000587226 0.002110183 16 1 0.003958617 0.001828246 0.000571101 ------------------------------------------------------------------- Cartesian Forces: Max 0.016206117 RMS 0.004494794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013210937 RMS 0.003248668 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 --- -0.07373 0.00831 0.01017 0.01795 0.02198 Eigenvalues --- 0.02256 0.02457 0.02556 0.02706 0.03003 Eigenvalues --- 0.03346 0.03846 0.04365 0.05344 0.06136 Eigenvalues --- 0.07255 0.08076 0.09309 0.09462 0.11238 Eigenvalues --- 0.12000 0.12629 0.12822 0.15108 0.15180 Eigenvalues --- 0.15246 0.18598 0.22879 0.36030 0.36030 Eigenvalues --- 0.36032 0.36048 0.36058 0.36059 0.36062 Eigenvalues --- 0.36110 0.36369 0.36392 0.42741 0.44478 Eigenvalues --- 0.46450 0.468671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 A16 D30 D39 1 0.33966 0.26757 0.23983 0.20930 -0.20384 A10 A1 A25 R7 D37 1 -0.19833 0.19762 -0.19265 -0.18987 -0.18776 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03287 0.09110 0.01172 -0.07373 2 R2 -0.65790 -0.03474 -0.00638 0.00831 3 R3 0.00171 -0.00101 -0.00732 0.01017 4 R4 0.00142 0.00255 0.00015 0.01795 5 R5 -0.03255 -0.08012 0.00009 0.02198 6 R6 0.00000 0.00186 0.00007 0.02256 7 R7 0.65599 -0.18987 0.00011 0.02457 8 R8 -0.00173 -0.00069 -0.00101 0.02556 9 R9 -0.00145 -0.00079 0.00120 0.02706 10 R10 -0.03333 0.07937 -0.00160 0.03003 11 R11 -0.00144 0.00251 -0.00224 0.03346 12 R12 -0.00173 -0.00091 -0.00020 0.03846 13 R13 0.03332 -0.10251 -0.00384 0.04365 14 R14 0.00000 0.00019 -0.00422 0.05344 15 R15 0.00142 0.00023 0.00124 0.06136 16 R16 0.00171 -0.00019 -0.00075 0.07255 17 A1 0.07521 0.19762 -0.00160 0.08076 18 A2 -0.00208 -0.06032 -0.00189 0.09309 19 A3 -0.01229 -0.03085 -0.00197 0.09462 20 A4 -0.02048 0.03390 0.00189 0.11238 21 A5 0.00788 -0.03034 -0.00056 0.12000 22 A6 -0.01609 -0.01606 -0.00044 0.12629 23 A7 -0.00102 0.02070 0.00021 0.12822 24 A8 0.00699 -0.00935 0.00007 0.15108 25 A9 -0.00606 -0.00639 0.00055 0.15180 26 A10 -0.07511 -0.19833 -0.00089 0.15246 27 A11 0.00120 0.01176 0.00798 0.18598 28 A12 0.01267 0.02846 0.01441 0.22879 29 A13 0.01714 0.06304 -0.00007 0.36030 30 A14 -0.00803 -0.01652 0.00020 0.36030 31 A15 0.01493 0.02430 -0.00025 0.36032 32 A16 -0.07708 0.23983 0.00150 0.36048 33 A17 -0.00967 -0.02236 -0.00016 0.36058 34 A18 0.02285 -0.00399 -0.00030 0.36059 35 A19 0.01248 -0.04793 -0.00028 0.36062 36 A20 0.00105 -0.05214 0.00035 0.36110 37 A21 0.01653 -0.01302 -0.00006 0.36369 38 A22 0.00145 -0.01943 0.00005 0.36392 39 A23 -0.00726 -0.00328 0.01423 0.42741 40 A24 0.00568 0.01411 0.00012 0.44478 41 A25 0.07542 -0.19265 0.00999 0.46450 42 A26 0.00832 -0.02799 0.00779 0.46867 43 A27 -0.01929 0.02776 0.000001000.00000 44 A28 -0.01213 0.02914 0.000001000.00000 45 A29 -0.00058 0.04694 0.000001000.00000 46 A30 -0.01495 0.02042 0.000001000.00000 47 D1 -0.06129 -0.06689 0.000001000.00000 48 D2 -0.06265 -0.05046 0.000001000.00000 49 D3 -0.05654 -0.17190 0.000001000.00000 50 D4 -0.05790 -0.15547 0.000001000.00000 51 D5 0.01073 0.05220 0.000001000.00000 52 D6 0.00937 0.06863 0.000001000.00000 53 D7 -0.00137 -0.07582 0.000001000.00000 54 D8 -0.04134 0.02873 0.000001000.00000 55 D9 -0.08837 0.06314 0.000001000.00000 56 D10 0.08866 0.04194 0.000001000.00000 57 D11 0.04869 0.14649 0.000001000.00000 58 D12 0.00166 0.18091 0.000001000.00000 59 D13 0.04023 -0.00171 0.000001000.00000 60 D14 0.00026 0.10284 0.000001000.00000 61 D15 -0.04678 0.13726 0.000001000.00000 62 D16 -0.06608 -0.14175 0.000001000.00000 63 D17 -0.05336 -0.09051 0.000001000.00000 64 D18 0.01054 0.05001 0.000001000.00000 65 D19 -0.06701 -0.15756 0.000001000.00000 66 D20 -0.05430 -0.10633 0.000001000.00000 67 D21 0.00960 0.03420 0.000001000.00000 68 D22 -0.00024 -0.06079 0.000001000.00000 69 D23 -0.04026 0.04134 0.000001000.00000 70 D24 -0.08777 0.11343 0.000001000.00000 71 D25 0.08679 0.16544 0.000001000.00000 72 D26 0.04677 0.26757 0.000001000.00000 73 D27 -0.00074 0.33966 0.000001000.00000 74 D28 0.03961 0.03508 0.000001000.00000 75 D29 -0.00041 0.13721 0.000001000.00000 76 D30 -0.04792 0.20930 0.000001000.00000 77 D31 0.06342 -0.05787 0.000001000.00000 78 D32 0.06399 -0.08500 0.000001000.00000 79 D33 -0.00884 0.10357 0.000001000.00000 80 D34 -0.00826 0.07645 0.000001000.00000 81 D35 0.05827 -0.13373 0.000001000.00000 82 D36 0.05885 -0.16085 0.000001000.00000 83 D37 0.06513 -0.18776 0.000001000.00000 84 D38 -0.01119 0.01514 0.000001000.00000 85 D39 0.05408 -0.20384 0.000001000.00000 86 D40 0.06690 -0.15751 0.000001000.00000 87 D41 -0.00941 0.04539 0.000001000.00000 88 D42 0.05586 -0.17360 0.000001000.00000 RFO step: Lambda0=1.818375093D-03 Lambda=-8.35178021D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.06355771 RMS(Int)= 0.00298776 Iteration 2 RMS(Cart)= 0.00325917 RMS(Int)= 0.00077902 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00077898 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00077898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 0.01321 0.00000 0.01531 0.01475 2.62568 R2 6.07541 -0.00826 0.00000 -0.21205 -0.21138 5.86403 R3 2.02979 0.00055 0.00000 0.00284 0.00284 2.03263 R4 2.02832 0.00078 0.00000 0.00273 0.00273 2.03105 R5 2.60861 0.00018 0.00000 0.01459 0.01365 2.62226 R6 2.03348 -0.00006 0.00000 -0.00125 -0.00125 2.03223 R7 6.03270 -0.00519 0.00000 -0.17037 -0.16969 5.86302 R8 2.03107 0.00047 0.00000 0.00185 0.00185 2.03292 R9 2.02412 0.00061 0.00000 0.00327 0.00327 2.02739 R10 2.61456 0.01267 0.00000 0.01797 0.01703 2.63159 R11 2.02870 0.00073 0.00000 0.00225 0.00225 2.03095 R12 2.02870 0.00079 0.00000 0.00423 0.00423 2.03293 R13 2.60845 0.00015 0.00000 0.02245 0.02187 2.63032 R14 2.03339 -0.00007 0.00000 -0.00081 -0.00081 2.03258 R15 2.02653 0.00031 0.00000 0.00189 0.00189 2.02842 R16 2.03021 0.00037 0.00000 0.00198 0.00198 2.03220 A1 1.03710 -0.00021 0.00000 -0.02452 -0.02438 1.01271 A2 2.10858 -0.00052 0.00000 -0.00918 -0.00907 2.09951 A3 2.05939 0.00111 0.00000 -0.00014 0.00015 2.05954 A4 2.46752 -0.00049 0.00000 0.00949 0.00886 2.47638 A5 1.62616 0.00133 0.00000 0.03016 0.02979 1.65595 A6 1.99430 -0.00066 0.00000 -0.00518 -0.00588 1.98842 A7 2.11611 0.00270 0.00000 -0.02538 -0.02674 2.08937 A8 2.06569 -0.00229 0.00000 -0.00169 -0.00186 2.06383 A9 2.05824 -0.00067 0.00000 0.01076 0.01054 2.06878 A10 0.99027 -0.00993 0.00000 0.00808 0.00773 0.99800 A11 2.04013 0.00691 0.00000 0.02845 0.02853 2.06866 A12 2.10082 -0.00073 0.00000 -0.01381 -0.01426 2.08656 A13 2.40585 0.00316 0.00000 0.01223 0.01196 2.41781 A14 1.70048 0.00147 0.00000 0.01365 0.01383 1.71431 A15 2.02705 -0.00342 0.00000 -0.02967 -0.02965 1.99740 A16 1.04024 -0.00035 0.00000 -0.03468 -0.03421 1.00603 A17 1.64354 0.00056 0.00000 0.00657 0.00605 1.64959 A18 2.43525 0.00128 0.00000 0.06831 0.06646 2.50171 A19 2.04885 0.00136 0.00000 0.01239 0.01185 2.06070 A20 2.11539 -0.00037 0.00000 -0.02151 -0.01801 2.09738 A21 2.00023 -0.00133 0.00000 -0.01509 -0.01802 1.98221 A22 2.10435 0.00238 0.00000 -0.00575 -0.00763 2.09672 A23 2.06775 -0.00188 0.00000 -0.00096 -0.00055 2.06721 A24 2.06580 -0.00073 0.00000 -0.00172 -0.00089 2.06491 A25 0.98313 -0.00930 0.00000 0.00850 0.00761 0.99074 A26 1.69717 0.00082 0.00000 0.00057 0.00021 1.69738 A27 2.40868 0.00297 0.00000 0.03153 0.03216 2.44085 A28 2.09158 -0.00088 0.00000 -0.01478 -0.01533 2.07625 A29 2.07805 0.00556 0.00000 0.00953 0.00969 2.08775 A30 2.00812 -0.00214 0.00000 -0.01731 -0.01785 1.99026 D1 -0.79068 -0.00011 0.00000 0.06235 0.06239 -0.72829 D2 2.03311 -0.00120 0.00000 0.00609 0.00632 2.03943 D3 3.14040 0.00040 0.00000 0.05508 0.05494 -3.08785 D4 -0.31900 -0.00069 0.00000 -0.00118 -0.00114 -0.32013 D5 0.53639 0.00072 0.00000 0.08624 0.08593 0.62231 D6 -2.92301 -0.00037 0.00000 0.02998 0.02985 -2.89316 D7 -3.10267 -0.00084 0.00000 -0.00231 -0.00204 -3.10471 D8 -0.98734 -0.00013 0.00000 -0.02303 -0.02278 -1.01012 D9 1.47693 0.00150 0.00000 -0.00966 -0.00935 1.46758 D10 -1.31663 -0.00178 0.00000 -0.04872 -0.04885 -1.36548 D11 0.79871 -0.00107 0.00000 -0.06944 -0.06959 0.72912 D12 -3.02021 0.00056 0.00000 -0.05608 -0.05615 -3.07637 D13 1.07070 -0.00136 0.00000 0.01055 0.01082 1.08151 D14 -3.09715 -0.00065 0.00000 -0.01017 -0.00993 -3.10708 D15 -0.63289 0.00098 0.00000 0.00319 0.00351 -0.62938 D16 0.81753 -0.00433 0.00000 -0.05933 -0.05984 0.75769 D17 3.11104 -0.00446 0.00000 -0.05602 -0.05603 3.05501 D18 -0.54672 0.00034 0.00000 -0.09539 -0.09556 -0.64228 D19 -2.00757 -0.00296 0.00000 -0.00115 -0.00140 -2.00898 D20 0.28594 -0.00309 0.00000 0.00216 0.00240 0.28835 D21 2.91136 0.00171 0.00000 -0.03721 -0.03712 2.87424 D22 -3.07909 -0.00068 0.00000 -0.02159 -0.02063 -3.09971 D23 1.11887 -0.00203 0.00000 -0.04072 -0.03993 1.07894 D24 -1.26819 -0.00203 0.00000 -0.11395 -0.11497 -1.38316 D25 1.55177 0.00057 0.00000 -0.06854 -0.06782 1.48395 D26 -0.53346 -0.00078 0.00000 -0.08766 -0.08712 -0.62058 D27 -2.92052 -0.00079 0.00000 -0.16090 -0.16217 -3.08269 D28 -0.95654 -0.00009 0.00000 -0.04991 -0.04904 -1.00559 D29 -3.04177 -0.00144 0.00000 -0.06903 -0.06834 -3.11012 D30 0.85435 -0.00145 0.00000 -0.14227 -0.14339 0.71096 D31 -0.80357 0.00042 0.00000 0.06548 0.06575 -0.73783 D32 2.01414 -0.00054 0.00000 0.03592 0.03572 2.04985 D33 0.55660 -0.00003 0.00000 0.04270 0.04195 0.59854 D34 -2.90888 -0.00099 0.00000 0.01314 0.01192 -2.89696 D35 -3.11646 -0.00109 0.00000 -0.01139 -0.01063 -3.12709 D36 -0.29875 -0.00205 0.00000 -0.04095 -0.04066 -0.33941 D37 0.82150 -0.00442 0.00000 -0.05287 -0.05430 0.76720 D38 -0.54024 0.00049 0.00000 -0.07172 -0.07208 -0.61232 D39 3.10181 -0.00454 0.00000 -0.01710 -0.01786 3.08395 D40 -1.99656 -0.00325 0.00000 -0.02348 -0.02438 -2.02094 D41 2.92488 0.00166 0.00000 -0.04233 -0.04215 2.88272 D42 0.28375 -0.00337 0.00000 0.01229 0.01206 0.29581 Item Value Threshold Converged? Maximum Force 0.013211 0.000450 NO RMS Force 0.003249 0.000300 NO Maximum Displacement 0.273361 0.001800 NO RMS Displacement 0.065410 0.001200 NO Predicted change in Energy=-4.068908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334066 -0.179302 0.773854 2 6 0 -1.161169 -1.116576 -0.237180 3 6 0 -0.500820 -0.756461 -1.403283 4 6 0 0.501104 0.060057 1.417253 5 6 0 1.143928 0.467581 0.251076 6 6 0 1.331740 -0.432145 -0.794212 7 1 0 -1.800456 -0.461303 1.701171 8 1 0 -1.217361 -2.159200 0.020275 9 1 0 1.191251 1.519801 0.033137 10 1 0 1.526893 -1.462348 -0.564498 11 1 0 1.781106 -0.095164 -1.711263 12 1 0 -1.510447 0.842253 0.490164 13 1 0 -0.306032 -1.516683 -2.139088 14 1 0 -0.639583 0.227535 -1.807638 15 1 0 0.650176 -0.950928 1.750019 16 1 0 0.343737 0.758483 2.220213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389448 0.000000 3 C 2.401528 1.387638 0.000000 4 C 1.959363 2.623884 3.102576 0.000000 5 C 2.613849 2.839264 2.634459 1.392576 0.000000 6 C 3.103108 2.644490 1.958168 2.413047 1.391908 7 H 1.075621 2.143659 3.378432 2.376890 3.411011 8 H 2.121673 1.075409 2.123116 3.135247 3.539623 9 H 3.132545 3.543648 3.179273 2.126719 1.075595 10 H 3.409176 2.729904 2.305093 2.701351 2.129894 11 H 3.985873 3.445750 2.395695 3.383802 2.138563 12 H 1.074786 2.118499 2.675888 2.348970 2.691328 13 H 3.366106 2.123346 1.075773 3.973052 3.428202 14 H 2.704057 2.131906 1.072850 3.424783 2.734380 15 H 2.342119 2.693951 3.362428 1.074731 2.121978 16 H 2.405497 3.437931 4.017220 1.075782 2.145328 6 7 8 9 10 6 C 0.000000 7 H 4.004802 0.000000 8 H 3.184968 2.459322 0.000000 9 H 2.124697 3.956947 4.397343 0.000000 10 H 1.073392 4.148084 2.891105 3.059908 0.000000 11 H 1.075393 4.960479 4.031039 2.449280 1.802467 12 H 3.369234 1.802747 3.052116 2.822609 3.955873 13 H 2.380590 4.253788 2.430266 4.022518 2.417003 14 H 2.312645 3.759503 3.061306 2.900061 3.015746 15 H 2.684544 2.499544 2.817735 3.056951 2.527285 16 H 3.388289 2.520883 3.973617 2.466006 3.753207 11 12 13 14 15 11 H 0.000000 12 H 4.069319 0.000000 13 H 2.561230 3.732045 0.000000 14 H 2.444005 2.533017 1.806492 0.000000 15 H 3.740563 3.077503 4.044696 3.963480 0.000000 16 H 4.272148 2.537338 4.960049 4.180001 1.799187 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 -0.860067 1.254159 -0.284418 2 6 0 -1.394173 0.095591 0.266052 3 6 0 -1.021723 -1.141516 -0.240296 4 6 0 1.011792 1.142390 0.283694 5 6 0 1.388532 -0.078435 -0.270311 6 6 0 0.872556 -1.266239 0.239883 7 1 0 -1.103777 2.215285 0.132478 8 1 0 -1.793905 0.143258 1.263271 9 1 0 1.796236 -0.085297 -1.265618 10 1 0 0.686576 -1.341579 1.294352 11 1 0 1.127152 -2.200539 -0.227807 12 1 0 -0.677401 1.271976 -1.343418 13 1 0 -1.382948 -2.027673 0.251161 14 1 0 -0.857689 -1.254144 -1.294533 15 1 0 0.824413 1.181508 1.341241 16 1 0 1.399837 2.061502 -0.118749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6077826 4.2108666 2.5409778 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 233.8307734943 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998355 0.001067 0.011034 0.056249 Ang= 6.57 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=4724691. 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) = -231.617456347 A.U. after 14 cycles NFock= 14 Conv=0.20D-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 -0.001384781 0.002892088 0.001460232 2 6 -0.004692465 -0.001959739 0.000033337 3 6 -0.002233042 -0.001137976 -0.003428833 4 6 0.002253229 -0.001923328 -0.002337423 5 6 0.007613236 0.000420473 0.000928110 6 6 0.000768858 -0.000539329 0.005202829 7 1 -0.003135259 -0.001417559 -0.001816119 8 1 0.000169998 -0.000337057 -0.000383598 9 1 0.000005879 0.000128957 0.000180483 10 1 0.004899730 0.000639769 0.001388650 11 1 0.001750746 0.000732201 0.000908072 12 1 -0.002269624 -0.000242316 0.001119086 13 1 -0.002614894 0.000917130 -0.002116702 14 1 -0.004291764 -0.000492342 -0.001706852 15 1 0.001825895 0.000878190 0.001599543 16 1 0.001334258 0.001440838 -0.001030814 ------------------------------------------------------------------- Cartesian Forces: Max 0.007613236 RMS 0.002307282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012265892 RMS 0.003455584 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07661 0.00569 0.00895 0.01787 0.02199 Eigenvalues --- 0.02265 0.02275 0.02518 0.02821 0.03030 Eigenvalues --- 0.03329 0.03763 0.04460 0.05948 0.06302 Eigenvalues --- 0.07493 0.08337 0.09069 0.10238 0.11203 Eigenvalues --- 0.12039 0.12705 0.12892 0.14946 0.15033 Eigenvalues --- 0.15752 0.18830 0.25440 0.36030 0.36030 Eigenvalues --- 0.36034 0.36048 0.36058 0.36060 0.36062 Eigenvalues --- 0.36110 0.36369 0.36393 0.43791 0.44398 Eigenvalues --- 0.46636 0.469581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 D30 A16 A10 1 0.36291 0.27095 0.23771 0.21671 -0.20803 A25 D39 D12 R7 A1 1 -0.20340 -0.20067 0.18578 -0.18190 0.17986 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03238 0.09104 0.00004 -0.07661 2 R2 -0.65900 -0.02913 -0.00329 0.00569 3 R3 0.00172 -0.00140 -0.00115 0.00895 4 R4 0.00143 0.00248 -0.00028 0.01787 5 R5 -0.03117 -0.08013 0.00002 0.02199 6 R6 0.00000 0.00177 -0.00007 0.02265 7 R7 0.65930 -0.18190 0.00013 0.02275 8 R8 -0.00172 -0.00120 -0.00032 0.02518 9 R9 -0.00143 -0.00197 0.00167 0.02821 10 R10 -0.03289 0.08515 0.00032 0.03030 11 R11 -0.00143 0.00247 -0.00011 0.03329 12 R12 -0.00172 -0.00127 0.00006 0.03763 13 R13 0.03151 -0.09805 0.00012 0.04460 14 R14 0.00000 0.00024 0.00186 0.05948 15 R15 0.00143 -0.00063 -0.00347 0.06302 16 R16 0.00172 -0.00062 0.00548 0.07493 17 A1 0.07241 0.17986 -0.00024 0.08337 18 A2 -0.00243 -0.04989 -0.00098 0.09069 19 A3 -0.01312 -0.03213 0.00887 0.10238 20 A4 -0.01794 0.03567 0.00081 0.11203 21 A5 0.00887 -0.03787 -0.00050 0.12039 22 A6 -0.01600 -0.01480 -0.00107 0.12705 23 A7 -0.00063 0.02548 0.00493 0.12892 24 A8 0.00967 -0.01014 -0.00132 0.14946 25 A9 -0.00891 -0.00879 -0.00038 0.15033 26 A10 -0.07227 -0.20803 0.00247 0.15752 27 A11 -0.00039 0.01305 0.01023 0.18830 28 A12 0.01455 0.03799 -0.02080 0.25440 29 A13 0.01687 0.06102 -0.00006 0.36030 30 A14 -0.00900 -0.02447 0.00020 0.36030 31 A15 0.01601 0.03080 0.00085 0.36034 32 A16 -0.07111 0.21671 0.00051 0.36048 33 A17 -0.00900 -0.02986 -0.00014 0.36058 34 A18 0.01705 0.00021 -0.00020 0.36060 35 A19 0.01250 -0.04733 -0.00002 0.36062 36 A20 0.00415 -0.04835 0.00022 0.36110 37 A21 0.01567 -0.01044 0.00010 0.36369 38 A22 0.00061 -0.01209 0.00032 0.36393 39 A23 -0.00878 -0.00472 -0.01473 0.43791 40 A24 0.00807 0.00849 -0.00480 0.44398 41 A25 0.07159 -0.20340 -0.00326 0.46636 42 A26 0.00891 -0.03077 -0.00932 0.46958 43 A27 -0.01694 0.02193 0.000001000.00000 44 A28 -0.01358 0.03449 0.000001000.00000 45 A29 -0.00051 0.05826 0.000001000.00000 46 A30 -0.01591 0.02462 0.000001000.00000 47 D1 -0.06132 -0.06462 0.000001000.00000 48 D2 -0.06280 -0.04744 0.000001000.00000 49 D3 -0.05510 -0.15819 0.000001000.00000 50 D4 -0.05658 -0.14100 0.000001000.00000 51 D5 0.01030 0.03128 0.000001000.00000 52 D6 0.00883 0.04846 0.000001000.00000 53 D7 -0.00149 -0.07008 0.000001000.00000 54 D8 -0.04070 0.04003 0.000001000.00000 55 D9 -0.08814 0.07063 0.000001000.00000 56 D10 0.08786 0.04507 0.000001000.00000 57 D11 0.04866 0.15518 0.000001000.00000 58 D12 0.00122 0.18578 0.000001000.00000 59 D13 0.03943 -0.00926 0.000001000.00000 60 D14 0.00022 0.10085 0.000001000.00000 61 D15 -0.04721 0.13145 0.000001000.00000 62 D16 -0.06177 -0.13543 0.000001000.00000 63 D17 -0.05251 -0.09922 0.000001000.00000 64 D18 0.01116 0.06958 0.000001000.00000 65 D19 -0.06424 -0.15241 0.000001000.00000 66 D20 -0.05498 -0.11620 0.000001000.00000 67 D21 0.00869 0.05261 0.000001000.00000 68 D22 0.00258 -0.05729 0.000001000.00000 69 D23 -0.03893 0.04101 0.000001000.00000 70 D24 -0.08773 0.13296 0.000001000.00000 71 D25 0.08812 0.17266 0.000001000.00000 72 D26 0.04661 0.27095 0.000001000.00000 73 D27 -0.00218 0.36291 0.000001000.00000 74 D28 0.04094 0.04746 0.000001000.00000 75 D29 -0.00057 0.14575 0.000001000.00000 76 D30 -0.04937 0.23771 0.000001000.00000 77 D31 0.06171 -0.05836 0.000001000.00000 78 D32 0.06301 -0.08274 0.000001000.00000 79 D33 -0.01014 0.08905 0.000001000.00000 80 D34 -0.00884 0.06466 0.000001000.00000 81 D35 0.05494 -0.11107 0.000001000.00000 82 D36 0.05624 -0.13546 0.000001000.00000 83 D37 0.06154 -0.17149 0.000001000.00000 84 D38 -0.01073 0.03817 0.000001000.00000 85 D39 0.05334 -0.20067 0.000001000.00000 86 D40 0.06359 -0.14451 0.000001000.00000 87 D41 -0.00867 0.06515 0.000001000.00000 88 D42 0.05539 -0.17370 0.000001000.00000 RFO step: Lambda0=1.921371959D-08 Lambda=-5.67422842D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05520159 RMS(Int)= 0.00127726 Iteration 2 RMS(Cart)= 0.00119482 RMS(Int)= 0.00082322 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00082322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62568 -0.00191 0.00000 0.00221 0.00201 2.62769 R2 5.86403 0.01227 0.00000 0.06684 0.06701 5.93103 R3 2.03263 0.00017 0.00000 0.00102 0.00102 2.03365 R4 2.03105 -0.00015 0.00000 0.00071 0.00071 2.03176 R5 2.62226 -0.00218 0.00000 0.00140 0.00130 2.62356 R6 2.03223 0.00023 0.00000 0.00043 0.00043 2.03266 R7 5.86302 0.01205 0.00000 0.01357 0.01367 5.87669 R8 2.03292 0.00033 0.00000 0.00171 0.00171 2.03463 R9 2.02739 0.00075 0.00000 0.00363 0.00363 2.03102 R10 2.63159 -0.00783 0.00000 -0.01138 -0.01147 2.62012 R11 2.03095 -0.00008 0.00000 0.00053 0.00053 2.03147 R12 2.03293 -0.00003 0.00000 0.00120 0.00120 2.03413 R13 2.63032 -0.00949 0.00000 -0.01251 -0.01271 2.61761 R14 2.03258 0.00009 0.00000 -0.00023 -0.00023 2.03235 R15 2.02842 0.00057 0.00000 0.00260 0.00260 2.03102 R16 2.03220 0.00019 0.00000 0.00126 0.00126 2.03346 A1 1.01271 0.00845 0.00000 0.03213 0.03257 1.04528 A2 2.09951 -0.00530 0.00000 -0.02761 -0.02836 2.07115 A3 2.05954 0.00121 0.00000 -0.01331 -0.01570 2.04384 A4 2.47638 -0.00232 0.00000 0.00032 0.00023 2.47660 A5 1.65595 0.00073 0.00000 0.03934 0.03998 1.69592 A6 1.98842 0.00063 0.00000 -0.01021 -0.01209 1.97633 A7 2.08937 -0.00218 0.00000 -0.01356 -0.01396 2.07541 A8 2.06383 0.00142 0.00000 0.00726 0.00745 2.07127 A9 2.06878 0.00133 0.00000 0.00648 0.00668 2.07545 A10 0.99800 0.00404 0.00000 0.00602 0.00670 1.00470 A11 2.06866 -0.00161 0.00000 -0.01381 -0.01443 2.05423 A12 2.08656 -0.00067 0.00000 -0.02269 -0.02387 2.06269 A13 2.41781 0.00063 0.00000 0.03189 0.03134 2.44915 A14 1.71431 0.00040 0.00000 0.02788 0.02734 1.74166 A15 1.99740 -0.00061 0.00000 -0.01458 -0.01739 1.98000 A16 1.00603 0.00965 0.00000 0.05146 0.05242 1.05845 A17 1.64959 0.00022 0.00000 0.02986 0.03047 1.68006 A18 2.50171 -0.00342 0.00000 0.01145 0.01187 2.51358 A19 2.06070 0.00142 0.00000 -0.01440 -0.01772 2.04299 A20 2.09738 -0.00657 0.00000 -0.04432 -0.04602 2.05137 A21 1.98221 0.00181 0.00000 -0.00727 -0.01033 1.97188 A22 2.09672 -0.00470 0.00000 -0.02153 -0.02169 2.07503 A23 2.06721 0.00181 0.00000 0.00567 0.00575 2.07296 A24 2.06491 0.00290 0.00000 0.01130 0.01124 2.07614 A25 0.99074 0.00537 0.00000 0.01334 0.01353 1.00428 A26 1.69738 0.00046 0.00000 0.02267 0.02264 1.72002 A27 2.44085 -0.00056 0.00000 0.01131 0.01106 2.45190 A28 2.07625 0.00052 0.00000 -0.00926 -0.01005 2.06620 A29 2.08775 -0.00373 0.00000 -0.02549 -0.02585 2.06189 A30 1.99026 0.00034 0.00000 -0.00197 -0.00342 1.98684 D1 -0.72829 -0.00458 0.00000 -0.02773 -0.02763 -0.75591 D2 2.03943 -0.00259 0.00000 -0.02572 -0.02567 2.01376 D3 -3.08785 -0.00507 0.00000 -0.04277 -0.04221 -3.13006 D4 -0.32013 -0.00308 0.00000 -0.04076 -0.04026 -0.36039 D5 0.62231 0.00128 0.00000 0.05800 0.05743 0.67974 D6 -2.89316 0.00327 0.00000 0.06001 0.05938 -2.83377 D7 -3.10471 -0.00140 0.00000 -0.02544 -0.02532 -3.13004 D8 -1.01012 -0.00231 0.00000 -0.05528 -0.05516 -1.06528 D9 1.46758 -0.00154 0.00000 0.00691 0.00736 1.47494 D10 -1.36548 0.00073 0.00000 -0.03363 -0.03389 -1.39937 D11 0.72912 -0.00019 0.00000 -0.06347 -0.06373 0.66539 D12 -3.07637 0.00059 0.00000 -0.00128 -0.00121 -3.07758 D13 1.08151 -0.00014 0.00000 0.02557 0.02524 1.10676 D14 -3.10708 -0.00106 0.00000 -0.00428 -0.00459 -3.11167 D15 -0.62938 -0.00029 0.00000 0.05792 0.05792 -0.57146 D16 0.75769 0.00199 0.00000 -0.01255 -0.01268 0.74500 D17 3.05501 0.00398 0.00000 0.03187 0.03112 3.08613 D18 -0.64228 -0.00184 0.00000 -0.07206 -0.07133 -0.71361 D19 -2.00898 -0.00003 0.00000 -0.01472 -0.01480 -2.02377 D20 0.28835 0.00197 0.00000 0.02971 0.02901 0.31736 D21 2.87424 -0.00386 0.00000 -0.07422 -0.07344 2.80080 D22 -3.09971 -0.00030 0.00000 -0.04592 -0.04558 3.13789 D23 1.07894 0.00084 0.00000 0.00674 0.00646 1.08540 D24 -1.38316 0.00204 0.00000 -0.06269 -0.06288 -1.44605 D25 1.48395 -0.00170 0.00000 -0.01424 -0.01353 1.47042 D26 -0.62058 -0.00055 0.00000 0.03842 0.03852 -0.58206 D27 -3.08269 0.00064 0.00000 -0.03101 -0.03083 -3.11352 D28 -1.00559 -0.00221 0.00000 -0.09299 -0.09293 -1.09851 D29 -3.11012 -0.00106 0.00000 -0.04033 -0.04088 3.13219 D30 0.71096 0.00013 0.00000 -0.10976 -0.11023 0.60074 D31 -0.73783 -0.00344 0.00000 -0.01125 -0.01099 -0.74882 D32 2.04985 -0.00280 0.00000 -0.02317 -0.02296 2.02689 D33 0.59854 0.00250 0.00000 0.07703 0.07613 0.67468 D34 -2.89696 0.00314 0.00000 0.06511 0.06416 -2.83280 D35 -3.12709 -0.00303 0.00000 -0.04745 -0.04631 3.10978 D36 -0.33941 -0.00239 0.00000 -0.05938 -0.05829 -0.39770 D37 0.76720 0.00072 0.00000 -0.03846 -0.03837 0.72883 D38 -0.61232 -0.00321 0.00000 -0.08614 -0.08572 -0.69804 D39 3.08395 0.00232 0.00000 -0.01321 -0.01362 3.07033 D40 -2.02094 0.00030 0.00000 -0.02544 -0.02527 -2.04621 D41 2.88272 -0.00364 0.00000 -0.07312 -0.07261 2.81011 D42 0.29581 0.00189 0.00000 -0.00019 -0.00051 0.29530 Item Value Threshold Converged? Maximum Force 0.012266 0.000450 NO RMS Force 0.003456 0.000300 NO Maximum Displacement 0.234119 0.001800 NO RMS Displacement 0.055655 0.001200 NO Predicted change in Energy=-3.135118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339354 -0.189101 0.771741 2 6 0 -1.192625 -1.127284 -0.244037 3 6 0 -0.551012 -0.752148 -1.416667 4 6 0 0.497787 0.067099 1.393987 5 6 0 1.191739 0.473509 0.264535 6 6 0 1.387099 -0.434035 -0.763532 7 1 0 -1.827740 -0.487145 1.683206 8 1 0 -1.250494 -2.171889 0.005864 9 1 0 1.262744 1.525201 0.051130 10 1 0 1.622898 -1.451291 -0.509138 11 1 0 1.868090 -0.087665 -1.661630 12 1 0 -1.568764 0.819325 0.477762 13 1 0 -0.401620 -1.507608 -2.169127 14 1 0 -0.763474 0.219937 -1.822923 15 1 0 0.680143 -0.931853 1.746814 16 1 0 0.384583 0.780545 2.192015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390512 0.000000 3 C 2.393247 1.388328 0.000000 4 C 1.956507 2.639540 3.109810 0.000000 5 C 2.665097 2.916569 2.714011 1.386506 0.000000 6 C 3.138567 2.721295 2.069796 2.386817 1.385180 7 H 1.076160 2.127773 3.362956 2.408093 3.471705 8 H 2.127419 1.075638 2.128035 3.161715 3.609646 9 H 3.198285 3.626520 3.260439 2.124732 1.075472 10 H 3.465359 2.846477 2.457294 2.682027 2.118803 11 H 4.027317 3.529640 2.520635 3.352384 2.117187 12 H 1.075163 2.109920 2.663495 2.382425 2.790238 13 H 3.356562 2.115728 1.076678 3.998052 3.519421 14 H 2.689094 2.119447 1.074771 3.458706 2.871347 15 H 2.362375 2.740245 3.399360 1.075009 2.105689 16 H 2.435026 3.473003 4.030766 1.076415 2.112097 6 7 8 9 10 6 C 0.000000 7 H 4.040363 0.000000 8 H 3.251000 2.446437 0.000000 9 H 2.125499 4.032902 4.470670 0.000000 10 H 1.074769 4.200340 3.006804 3.050101 0.000000 11 H 1.076060 5.000667 4.104886 2.429266 1.802174 12 H 3.442216 1.796393 3.044888 2.949189 4.039354 13 H 2.515507 4.232687 2.427435 4.110667 2.618665 14 H 2.484945 3.731698 3.049996 3.053089 3.195905 15 H 2.655079 2.547801 2.880270 3.041691 2.499585 16 H 3.348955 2.600057 4.021144 2.430858 3.716281 11 12 13 14 15 11 H 0.000000 12 H 4.148686 0.000000 13 H 2.724954 3.712528 0.000000 14 H 2.654386 2.510161 1.798668 0.000000 15 H 3.706935 3.120049 4.103206 4.019163 0.000000 16 H 4.219617 2.599180 4.987316 4.213318 1.793841 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 -1.020974 1.138131 -0.260783 2 6 0 -1.426077 -0.075183 0.284454 3 6 0 -0.925830 -1.253213 -0.253554 4 6 0 0.863014 1.238778 0.257267 5 6 0 1.430602 0.093054 -0.278982 6 6 0 1.078731 -1.138257 0.249015 7 1 0 -1.402792 2.049175 0.166223 8 1 0 -1.816985 -0.085890 1.286488 9 1 0 1.842990 0.135383 -1.271345 10 1 0 0.965975 -1.223968 1.314411 11 1 0 1.474189 -2.022834 -0.219005 12 1 0 -0.913159 1.183224 -1.329576 13 1 0 -1.211210 -2.178875 0.216492 14 1 0 -0.837266 -1.325779 -1.322209 15 1 0 0.727024 1.264154 1.323338 16 1 0 1.174442 2.185546 -0.149319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6662005 3.9791176 2.4737915 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 231.8963989538 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998095 -0.001074 -0.005932 -0.061407 Ang= -7.08 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=4724565. 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) = -231.617927897 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001424744 0.008026620 0.010324649 2 6 0.010637349 -0.001927449 -0.011223794 3 6 -0.015576652 -0.010923755 -0.000616652 4 6 -0.006708657 -0.002493034 0.015186711 5 6 -0.000538966 -0.002385694 -0.017731988 6 6 0.010566312 0.008839047 0.002888771 7 1 -0.000463786 0.000002780 0.000438473 8 1 0.001218220 0.000053238 -0.000017897 9 1 -0.000771456 -0.000115703 -0.000662624 10 1 -0.005796648 -0.001305142 -0.002336071 11 1 -0.001591202 -0.001510324 -0.001994436 12 1 0.001273573 0.001350472 0.001745089 13 1 0.003217366 0.000899965 -0.000602366 14 1 0.007633507 0.002306723 0.002291732 15 1 -0.001410020 -0.000528712 0.001266544 16 1 -0.003113686 -0.000289032 0.001043859 ------------------------------------------------------------------- Cartesian Forces: Max 0.017731988 RMS 0.006008179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019831438 RMS 0.003958184 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08149 0.00469 0.00892 0.01729 0.02196 Eigenvalues --- 0.02271 0.02283 0.02684 0.02920 0.03133 Eigenvalues --- 0.03371 0.03897 0.04481 0.05923 0.06731 Eigenvalues --- 0.07557 0.08384 0.09203 0.10239 0.11057 Eigenvalues --- 0.11757 0.12456 0.12725 0.14915 0.14938 Eigenvalues --- 0.15997 0.18552 0.28330 0.36030 0.36030 Eigenvalues --- 0.36038 0.36051 0.36059 0.36061 0.36065 Eigenvalues --- 0.36111 0.36369 0.36393 0.44358 0.44613 Eigenvalues --- 0.46909 0.508671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D26 A16 R7 D39 1 0.30560 0.29446 0.23359 -0.21591 -0.20902 D37 A10 A25 D15 A1 1 -0.20628 -0.20219 -0.19893 0.18470 0.18031 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03118 0.10389 0.01062 -0.08149 2 R2 -0.65954 -0.01148 0.00125 0.00469 3 R3 0.00171 0.00018 -0.00007 0.00892 4 R4 0.00142 0.00367 -0.00052 0.01729 5 R5 -0.03319 -0.07553 -0.00011 0.02196 6 R6 0.00000 0.00145 0.00008 0.02271 7 R7 0.65657 -0.21591 -0.00056 0.02283 8 R8 -0.00173 0.00034 0.00196 0.02684 9 R9 -0.00145 0.00010 0.00266 0.02920 10 R10 -0.03076 0.09798 0.00163 0.03133 11 R11 -0.00144 0.00357 0.00064 0.03371 12 R12 -0.00173 0.00110 -0.00047 0.03897 13 R13 0.03231 -0.09456 -0.00017 0.04481 14 R14 0.00000 -0.00025 0.00260 0.05923 15 R15 0.00142 0.00032 0.00314 0.06731 16 R16 0.00171 0.00089 -0.00088 0.07557 17 A1 0.07469 0.18031 -0.00084 0.08384 18 A2 -0.00490 -0.07211 -0.00097 0.09203 19 A3 -0.01712 -0.05496 0.00060 0.10239 20 A4 -0.01758 0.04012 0.00353 0.11057 21 A5 0.01123 0.00820 0.00063 0.11757 22 A6 -0.01648 -0.03176 0.00032 0.12456 23 A7 0.00118 0.02296 -0.00089 0.12725 24 A8 0.00858 -0.00958 -0.00105 0.14915 25 A9 -0.00997 -0.00905 0.00210 0.14938 26 A10 -0.07487 -0.20219 -0.00154 0.15997 27 A11 0.00390 0.01102 0.00536 0.18552 28 A12 0.01800 0.01876 0.01415 0.28330 29 A13 0.01694 0.08700 -0.00001 0.36030 30 A14 -0.01161 -0.00980 0.00015 0.36030 31 A15 0.01546 0.01419 -0.00034 0.36038 32 A16 -0.07326 0.23359 0.00087 0.36051 33 A17 -0.01188 0.00955 0.00020 0.36059 34 A18 0.01668 0.02263 -0.00026 0.36061 35 A19 0.01671 -0.07459 0.00097 0.36065 36 A20 0.00773 -0.08916 0.00031 0.36111 37 A21 0.01637 -0.03072 -0.00002 0.36369 38 A22 -0.00148 -0.00840 -0.00002 0.36393 39 A23 -0.00858 -0.00838 0.00234 0.44358 40 A24 0.00980 0.00394 0.00196 0.44613 41 A25 0.07354 -0.19893 0.00318 0.46909 42 A26 0.01048 -0.01380 0.03095 0.50867 43 A27 -0.01642 0.03343 0.000001000.00000 44 A28 -0.01733 0.02771 0.000001000.00000 45 A29 -0.00239 0.04672 0.000001000.00000 46 A30 -0.01568 0.02227 0.000001000.00000 47 D1 -0.05922 -0.07327 0.000001000.00000 48 D2 -0.06197 -0.06260 0.000001000.00000 49 D3 -0.05388 -0.17322 0.000001000.00000 50 D4 -0.05663 -0.16255 0.000001000.00000 51 D5 0.01106 0.08074 0.000001000.00000 52 D6 0.00831 0.09141 0.000001000.00000 53 D7 0.00170 -0.08135 0.000001000.00000 54 D8 -0.03841 -0.00514 0.000001000.00000 55 D9 -0.08734 0.08742 0.000001000.00000 56 D10 0.08975 -0.00067 0.000001000.00000 57 D11 0.04964 0.07554 0.000001000.00000 58 D12 0.00071 0.16810 0.000001000.00000 59 D13 0.04001 0.01593 0.000001000.00000 60 D14 -0.00010 0.09214 0.000001000.00000 61 D15 -0.04903 0.18470 0.000001000.00000 62 D16 -0.06417 -0.15159 0.000001000.00000 63 D17 -0.05407 -0.07540 0.000001000.00000 64 D18 0.00964 -0.00190 0.000001000.00000 65 D19 -0.06540 -0.16219 0.000001000.00000 66 D20 -0.05531 -0.08600 0.000001000.00000 67 D21 0.00841 -0.01250 0.000001000.00000 68 D22 -0.00027 -0.09698 0.000001000.00000 69 D23 -0.03898 0.03481 0.000001000.00000 70 D24 -0.08968 0.04595 0.000001000.00000 71 D25 0.08820 0.16266 0.000001000.00000 72 D26 0.04948 0.29446 0.000001000.00000 73 D27 -0.00121 0.30560 0.000001000.00000 74 D28 0.03845 -0.04149 0.000001000.00000 75 D29 -0.00026 0.09030 0.000001000.00000 76 D30 -0.05095 0.10144 0.000001000.00000 77 D31 0.06130 -0.05047 0.000001000.00000 78 D32 0.06257 -0.08783 0.000001000.00000 79 D33 -0.00879 0.15006 0.000001000.00000 80 D34 -0.00752 0.11270 0.000001000.00000 81 D35 0.05485 -0.13426 0.000001000.00000 82 D36 0.05612 -0.17162 0.000001000.00000 83 D37 0.06160 -0.20628 0.000001000.00000 84 D38 -0.01192 -0.04076 0.000001000.00000 85 D39 0.05231 -0.20902 0.000001000.00000 86 D40 0.06422 -0.16625 0.000001000.00000 87 D41 -0.00931 -0.00072 0.000001000.00000 88 D42 0.05493 -0.16898 0.000001000.00000 RFO step: Lambda0=1.361137537D-03 Lambda=-3.85156713D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02871125 RMS(Int)= 0.00068308 Iteration 2 RMS(Cart)= 0.00070880 RMS(Int)= 0.00040204 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00040204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62769 0.01481 0.00000 0.00189 0.00192 2.62961 R2 5.93103 -0.00408 0.00000 0.02731 0.02727 5.95831 R3 2.03365 0.00058 0.00000 -0.00004 -0.00004 2.03361 R4 2.03176 0.00052 0.00000 -0.00034 -0.00034 2.03143 R5 2.62356 -0.00601 0.00000 0.00048 0.00059 2.62415 R6 2.03266 -0.00012 0.00000 0.00000 0.00000 2.03266 R7 5.87669 -0.00222 0.00000 0.06414 0.06404 5.94073 R8 2.03463 0.00024 0.00000 -0.00057 -0.00057 2.03406 R9 2.03102 -0.00029 0.00000 -0.00157 -0.00157 2.02945 R10 2.62012 0.01983 0.00000 0.00913 0.00925 2.62937 R11 2.03147 0.00067 0.00000 -0.00002 -0.00002 2.03145 R12 2.03413 0.00091 0.00000 -0.00011 -0.00011 2.03402 R13 2.61761 -0.00266 0.00000 0.00615 0.00618 2.62379 R14 2.03235 -0.00003 0.00000 0.00039 0.00039 2.03274 R15 2.03102 -0.00059 0.00000 -0.00152 -0.00152 2.02949 R16 2.03346 0.00047 0.00000 -0.00023 -0.00023 2.03323 A1 1.04528 -0.00253 0.00000 -0.02491 -0.02470 1.02059 A2 2.07115 0.00073 0.00000 0.00925 0.00881 2.07996 A3 2.04384 0.00182 0.00000 0.02310 0.02218 2.06602 A4 2.47660 0.00086 0.00000 -0.00401 -0.00419 2.47241 A5 1.69592 0.00032 0.00000 -0.01714 -0.01650 1.67942 A6 1.97633 -0.00103 0.00000 0.00772 0.00693 1.98326 A7 2.07541 0.00501 0.00000 0.02145 0.02154 2.09695 A8 2.07127 -0.00241 0.00000 -0.00719 -0.00732 2.06395 A9 2.07545 -0.00280 0.00000 -0.01083 -0.01085 2.06461 A10 1.00470 -0.00982 0.00000 0.00179 0.00246 1.00716 A11 2.05423 0.00679 0.00000 0.01636 0.01611 2.07034 A12 2.06269 0.00025 0.00000 0.01776 0.01720 2.07989 A13 2.44915 0.00255 0.00000 -0.01590 -0.01628 2.43287 A14 1.74166 -0.00174 0.00000 -0.02443 -0.02506 1.71660 A15 1.98000 -0.00094 0.00000 0.00821 0.00663 1.98663 A16 1.05845 -0.00394 0.00000 -0.03830 -0.03787 1.02058 A17 1.68006 0.00151 0.00000 -0.00561 -0.00516 1.67490 A18 2.51358 -0.00046 0.00000 -0.02324 -0.02309 2.49048 A19 2.04299 0.00181 0.00000 0.02168 0.02051 2.06350 A20 2.05137 0.00202 0.00000 0.02230 0.02106 2.07243 A21 1.97188 -0.00120 0.00000 0.01167 0.01034 1.98222 A22 2.07503 0.00626 0.00000 0.02306 0.02315 2.09817 A23 2.07296 -0.00285 0.00000 -0.00689 -0.00699 2.06597 A24 2.07614 -0.00346 0.00000 -0.01054 -0.01066 2.06549 A25 1.00428 -0.01027 0.00000 -0.00175 -0.00133 1.00295 A26 1.72002 -0.00016 0.00000 -0.01216 -0.01237 1.70765 A27 2.45190 0.00210 0.00000 -0.01093 -0.01118 2.44072 A28 2.06620 0.00037 0.00000 0.01068 0.01040 2.07660 A29 2.06189 0.00660 0.00000 0.01409 0.01392 2.07581 A30 1.98684 -0.00165 0.00000 0.00125 0.00062 1.98746 D1 -0.75591 0.00153 0.00000 0.00608 0.00611 -0.74981 D2 2.01376 0.00032 0.00000 0.01375 0.01380 2.02756 D3 -3.13006 0.00119 0.00000 0.01791 0.01803 -3.11203 D4 -0.36039 -0.00002 0.00000 0.02558 0.02572 -0.33467 D5 0.67974 -0.00074 0.00000 -0.04616 -0.04661 0.63313 D6 -2.83377 -0.00196 0.00000 -0.03849 -0.03892 -2.87269 D7 -3.13004 0.00040 0.00000 0.01343 0.01359 -3.11644 D8 -1.06528 0.00270 0.00000 0.03432 0.03434 -1.03094 D9 1.47494 0.00237 0.00000 -0.01339 -0.01326 1.46168 D10 -1.39937 -0.00175 0.00000 0.00051 0.00053 -1.39884 D11 0.66539 0.00055 0.00000 0.02140 0.02127 0.68666 D12 -3.07758 0.00022 0.00000 -0.02631 -0.02632 -3.10390 D13 1.10676 -0.00194 0.00000 -0.02750 -0.02740 1.07935 D14 -3.11167 0.00037 0.00000 -0.00661 -0.00666 -3.11833 D15 -0.57146 0.00004 0.00000 -0.05432 -0.05425 -0.62571 D16 0.74500 -0.00389 0.00000 0.02405 0.02379 0.76879 D17 3.08613 -0.00454 0.00000 -0.00083 -0.00118 3.08495 D18 -0.71361 0.00460 0.00000 0.06795 0.06819 -0.64542 D19 -2.02377 -0.00277 0.00000 0.01556 0.01533 -2.00844 D20 0.31736 -0.00341 0.00000 -0.00932 -0.00964 0.30772 D21 2.80080 0.00573 0.00000 0.05946 0.05973 2.86053 D22 3.13789 0.00049 0.00000 0.03197 0.03194 -3.11336 D23 1.08540 -0.00142 0.00000 -0.00294 -0.00287 1.08253 D24 -1.44605 -0.00099 0.00000 0.02954 0.02956 -1.41649 D25 1.47042 0.00190 0.00000 -0.00540 -0.00523 1.46519 D26 -0.58206 0.00000 0.00000 -0.04031 -0.04004 -0.62210 D27 -3.11352 0.00043 0.00000 -0.00783 -0.00761 -3.12113 D28 -1.09851 0.00318 0.00000 0.06820 0.06798 -1.03053 D29 3.13219 0.00128 0.00000 0.03329 0.03317 -3.11783 D30 0.60074 0.00171 0.00000 0.06577 0.06560 0.66633 D31 -0.74882 0.00068 0.00000 -0.00597 -0.00594 -0.75475 D32 2.02689 -0.00021 0.00000 0.00854 0.00866 2.03556 D33 0.67468 -0.00089 0.00000 -0.05017 -0.05077 0.62391 D34 -2.83280 -0.00178 0.00000 -0.03567 -0.03617 -2.86897 D35 3.10978 0.00232 0.00000 0.03235 0.03268 -3.14072 D36 -0.39770 0.00143 0.00000 0.04685 0.04728 -0.35041 D37 0.72883 -0.00263 0.00000 0.04166 0.04176 0.77058 D38 -0.69804 0.00439 0.00000 0.06685 0.06698 -0.63106 D39 3.07033 -0.00386 0.00000 0.02323 0.02317 3.09350 D40 -2.04621 -0.00188 0.00000 0.02634 0.02639 -2.01982 D41 2.81011 0.00515 0.00000 0.05153 0.05161 2.86172 D42 0.29530 -0.00311 0.00000 0.00791 0.00780 0.30310 Item Value Threshold Converged? Maximum Force 0.019831 0.000450 NO RMS Force 0.003958 0.000300 NO Maximum Displacement 0.142262 0.001800 NO RMS Displacement 0.028791 0.001200 NO Predicted change in Energy=-1.325698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366246 -0.188760 0.770455 2 6 0 -1.187284 -1.121387 -0.246666 3 6 0 -0.534468 -0.759574 -1.417670 4 6 0 0.527841 0.069734 1.422503 5 6 0 1.176404 0.469019 0.258057 6 6 0 1.368653 -0.433578 -0.779320 7 1 0 -1.849891 -0.493313 1.682270 8 1 0 -1.242042 -2.165806 0.004697 9 1 0 1.227656 1.520351 0.036333 10 1 0 1.579214 -1.459996 -0.543682 11 1 0 1.832494 -0.091379 -1.687832 12 1 0 -1.563366 0.832373 0.498381 13 1 0 -0.362592 -1.513646 -2.166283 14 1 0 -0.688192 0.224167 -1.820123 15 1 0 0.690974 -0.931739 1.777552 16 1 0 0.390845 0.789130 2.211328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391529 0.000000 3 C 2.409475 1.388642 0.000000 4 C 2.019790 2.673303 3.143698 0.000000 5 C 2.675872 2.893295 2.691576 1.391401 0.000000 6 C 3.152999 2.699929 2.033625 2.410044 1.388449 7 H 1.076138 2.134085 3.377996 2.457257 3.480363 8 H 2.123799 1.075636 2.121621 3.184384 3.585439 9 H 3.191915 3.590376 3.227578 2.124970 1.075680 10 H 3.466804 2.802925 2.392091 2.703950 2.127473 11 H 4.035417 3.500991 2.474264 3.376724 2.128611 12 H 1.074985 2.124550 2.695214 2.410138 2.774188 13 H 3.374473 2.125773 1.076377 4.022356 3.489540 14 H 2.709494 2.129642 1.073939 3.466585 2.802767 15 H 2.407989 2.767901 3.426483 1.074998 2.122883 16 H 2.473813 3.490315 4.052692 1.076356 2.129517 6 7 8 9 10 6 C 0.000000 7 H 4.052409 0.000000 8 H 3.229709 2.445601 0.000000 9 H 2.122029 4.029299 4.437134 0.000000 10 H 1.073962 4.200964 2.959454 3.056547 0.000000 11 H 1.075938 5.007904 4.076846 2.436442 1.801761 12 H 3.439751 1.800315 3.055495 2.911461 4.026992 13 H 2.467270 4.250235 2.431439 4.072535 2.531072 14 H 2.397188 3.759133 3.057562 2.965973 3.099490 15 H 2.691655 2.580172 2.898704 3.054933 2.540896 16 H 3.375663 2.635424 4.033260 2.442446 3.749782 11 12 13 14 15 11 H 0.000000 12 H 4.143032 0.000000 13 H 2.658978 3.747813 0.000000 14 H 2.543802 2.551726 1.801621 0.000000 15 H 3.744083 3.135349 4.123402 4.022621 0.000000 16 H 4.249365 2.599038 5.003391 4.211425 1.799897 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 -1.006509 1.177551 -0.272301 2 6 0 -1.420660 -0.031348 0.278513 3 6 0 -0.953140 -1.231134 -0.241358 4 6 0 0.937875 1.227153 0.272181 5 6 0 1.417163 0.043514 -0.280339 6 6 0 1.021876 -1.181222 0.240777 7 1 0 -1.356973 2.098505 0.160240 8 1 0 -1.809495 -0.027333 1.281401 9 1 0 1.811948 0.069438 -1.280619 10 1 0 0.875078 -1.272751 1.300715 11 1 0 1.369472 -2.083973 -0.230245 12 1 0 -0.857596 1.230091 -1.335625 13 1 0 -1.247394 -2.149632 0.236517 14 1 0 -0.807870 -1.320924 -1.301631 15 1 0 0.783987 1.266275 1.335388 16 1 0 1.259211 2.163221 -0.150976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5983689 4.0014304 2.4629278 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 231.4637147776 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.000571 0.000156 0.016557 Ang= 1.90 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=4724622. 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) = -231.619151070 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 0.001500125 0.000664091 0.001910067 2 6 0.003428239 0.001208582 -0.000959077 3 6 -0.003010189 -0.001799103 -0.000985923 4 6 -0.000570616 0.000467926 0.000457502 5 6 -0.000673317 -0.002008210 -0.002562400 6 6 0.001339150 0.001081728 0.001765171 7 1 0.000062516 -0.000356559 -0.000126138 8 1 -0.000028445 -0.000078642 0.000000713 9 1 -0.000097315 0.000037085 0.000084832 10 1 -0.000209266 -0.000078208 0.000154064 11 1 -0.000487615 -0.000229027 -0.000366066 12 1 0.001013122 0.000043964 0.000779349 13 1 0.000333898 0.000543885 -0.000255710 14 1 0.000311345 0.000348568 0.000535968 15 1 -0.001317878 0.000117346 -0.000032503 16 1 -0.001593755 0.000036576 -0.000399848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003428239 RMS 0.001112105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003931971 RMS 0.001084210 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 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06225 0.00603 0.00780 0.01560 0.02202 Eigenvalues --- 0.02234 0.02271 0.02429 0.03002 0.03319 Eigenvalues --- 0.03485 0.03818 0.04659 0.05845 0.06811 Eigenvalues --- 0.07434 0.08473 0.08960 0.10456 0.11146 Eigenvalues --- 0.11907 0.12558 0.12835 0.14947 0.15050 Eigenvalues --- 0.15703 0.17483 0.29638 0.36030 0.36030 Eigenvalues --- 0.36037 0.36058 0.36059 0.36062 0.36072 Eigenvalues --- 0.36112 0.36369 0.36392 0.44419 0.44680 Eigenvalues --- 0.46801 0.517641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D27 A16 D39 D3 1 0.32960 0.29001 0.22053 -0.20165 -0.19391 A25 A10 D15 D36 D42 1 -0.18689 -0.18312 0.18103 -0.18065 -0.17974 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03266 0.10543 0.00410 -0.06225 2 R2 -0.65898 0.12060 -0.00086 0.00603 3 R3 0.00172 0.00076 0.00072 0.00780 4 R4 0.00143 0.00638 0.00148 0.01560 5 R5 -0.03210 -0.07465 0.00002 0.02202 6 R6 0.00000 0.00068 -0.00049 0.02234 7 R7 0.65813 -0.12224 0.00006 0.02271 8 R8 -0.00173 0.00164 0.00082 0.02429 9 R9 -0.00144 -0.00163 -0.00057 0.03002 10 R10 -0.03290 0.10547 -0.00009 0.03319 11 R11 -0.00144 0.00644 -0.00043 0.03485 12 R12 -0.00173 0.00196 -0.00042 0.03818 13 R13 0.03217 -0.08571 0.00234 0.04659 14 R14 0.00000 -0.00024 -0.00039 0.05845 15 R15 0.00143 -0.00149 -0.00065 0.06811 16 R16 0.00172 0.00092 -0.00021 0.07434 17 A1 0.07362 0.16817 -0.00027 0.08473 18 A2 -0.00361 -0.07503 0.00087 0.08960 19 A3 -0.01463 -0.04710 -0.00082 0.10456 20 A4 -0.01737 0.06002 0.00095 0.11146 21 A5 0.00918 0.00478 -0.00036 0.11907 22 A6 -0.01578 -0.02894 0.00048 0.12558 23 A7 -0.00022 0.03369 -0.00023 0.12835 24 A8 0.00896 -0.00665 -0.00096 0.14947 25 A9 -0.00874 -0.01866 0.00012 0.15050 26 A10 -0.07392 -0.18312 0.00040 0.15703 27 A11 0.00142 -0.00757 0.00464 0.17483 28 A12 0.01552 0.03399 0.00529 0.29638 29 A13 0.01726 0.07399 0.00004 0.36030 30 A14 -0.00921 -0.01601 -0.00004 0.36030 31 A15 0.01573 0.02716 0.00018 0.36037 32 A16 -0.07312 0.22053 0.00018 0.36058 33 A17 -0.00966 0.01956 0.00005 0.36059 34 A18 0.01682 0.03204 -0.00021 0.36062 35 A19 0.01436 -0.07718 -0.00038 0.36072 36 A20 0.00529 -0.08447 -0.00024 0.36112 37 A21 0.01560 -0.02670 -0.00003 0.36369 38 A22 0.00014 0.00234 0.00001 0.36392 39 A23 -0.00850 -0.00517 0.00050 0.44419 40 A24 0.00822 -0.00377 0.00112 0.44680 41 A25 0.07350 -0.18689 0.00130 0.46801 42 A26 0.00903 -0.01575 0.00430 0.51764 43 A27 -0.01704 0.01214 0.000001000.00000 44 A28 -0.01504 0.03597 0.000001000.00000 45 A29 -0.00159 0.03803 0.000001000.00000 46 A30 -0.01570 0.03042 0.000001000.00000 47 D1 -0.06113 -0.07047 0.000001000.00000 48 D2 -0.06291 -0.04911 0.000001000.00000 49 D3 -0.05441 -0.19391 0.000001000.00000 50 D4 -0.05619 -0.17255 0.000001000.00000 51 D5 0.01095 0.08228 0.000001000.00000 52 D6 0.00918 0.10364 0.000001000.00000 53 D7 -0.00075 -0.06728 0.000001000.00000 54 D8 -0.03965 0.02417 0.000001000.00000 55 D9 -0.08798 0.08422 0.000001000.00000 56 D10 0.08817 -0.01883 0.000001000.00000 57 D11 0.04926 0.07263 0.000001000.00000 58 D12 0.00093 0.13267 0.000001000.00000 59 D13 0.03905 0.02953 0.000001000.00000 60 D14 0.00014 0.12099 0.000001000.00000 61 D15 -0.04819 0.18103 0.000001000.00000 62 D16 -0.06202 -0.11906 0.000001000.00000 63 D17 -0.05370 -0.05720 0.000001000.00000 64 D18 0.01092 0.04916 0.000001000.00000 65 D19 -0.06388 -0.14289 0.000001000.00000 66 D20 -0.05556 -0.08104 0.000001000.00000 67 D21 0.00906 0.02533 0.000001000.00000 68 D22 0.00145 -0.07331 0.000001000.00000 69 D23 -0.03864 0.08190 0.000001000.00000 70 D24 -0.08815 0.04231 0.000001000.00000 71 D25 0.08817 0.17440 0.000001000.00000 72 D26 0.04808 0.32960 0.000001000.00000 73 D27 -0.00142 0.29001 0.000001000.00000 74 D28 0.03975 0.01188 0.000001000.00000 75 D29 -0.00033 0.16708 0.000001000.00000 76 D30 -0.04984 0.12750 0.000001000.00000 77 D31 0.06211 -0.06195 0.000001000.00000 78 D32 0.06329 -0.08358 0.000001000.00000 79 D33 -0.01010 0.16766 0.000001000.00000 80 D34 -0.00892 0.14602 0.000001000.00000 81 D35 0.05475 -0.15902 0.000001000.00000 82 D36 0.05593 -0.18065 0.000001000.00000 83 D37 0.06140 -0.17268 0.000001000.00000 84 D38 -0.01138 0.00083 0.000001000.00000 85 D39 0.05334 -0.20165 0.000001000.00000 86 D40 0.06353 -0.15078 0.000001000.00000 87 D41 -0.00924 0.02274 0.000001000.00000 88 D42 0.05547 -0.17974 0.000001000.00000 RFO step: Lambda0=2.692860001D-04 Lambda=-7.79401583D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02582619 RMS(Int)= 0.00033267 Iteration 2 RMS(Cart)= 0.00038040 RMS(Int)= 0.00014392 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62961 0.00222 0.00000 -0.00625 -0.00612 2.62349 R2 5.95831 -0.00224 0.00000 0.00645 0.00641 5.96472 R3 2.03361 -0.00003 0.00000 -0.00045 -0.00045 2.03316 R4 2.03143 -0.00034 0.00000 -0.00192 -0.00192 2.02951 R5 2.62415 -0.00038 0.00000 0.00468 0.00480 2.62895 R6 2.03266 0.00008 0.00000 0.00049 0.00049 2.03315 R7 5.94073 -0.00164 0.00000 0.00075 0.00056 5.94129 R8 2.03406 -0.00015 0.00000 -0.00102 -0.00102 2.03304 R9 2.02945 0.00007 0.00000 0.00060 0.00060 2.03005 R10 2.62937 0.00183 0.00000 -0.00709 -0.00698 2.62239 R11 2.03145 -0.00032 0.00000 -0.00202 -0.00202 2.02943 R12 2.03402 -0.00007 0.00000 -0.00059 -0.00059 2.03343 R13 2.62379 -0.00110 0.00000 0.00388 0.00401 2.62780 R14 2.03274 0.00001 0.00000 0.00025 0.00025 2.03299 R15 2.02949 0.00007 0.00000 0.00051 0.00051 2.03000 R16 2.03323 0.00003 0.00000 -0.00021 -0.00021 2.03302 A1 1.02059 0.00040 0.00000 -0.02121 -0.02105 0.99954 A2 2.07996 -0.00030 0.00000 -0.00523 -0.00567 2.07429 A3 2.06602 0.00031 0.00000 0.01687 0.01669 2.08271 A4 2.47241 -0.00068 0.00000 -0.01148 -0.01180 2.46061 A5 1.67942 0.00018 0.00000 0.00617 0.00644 1.68586 A6 1.98326 0.00016 0.00000 0.00627 0.00625 1.98951 A7 2.09695 0.00185 0.00000 0.01505 0.01516 2.11212 A8 2.06395 -0.00120 0.00000 -0.00627 -0.00640 2.05756 A9 2.06461 -0.00056 0.00000 -0.00403 -0.00409 2.06051 A10 1.00716 -0.00393 0.00000 -0.00691 -0.00665 1.00051 A11 2.07034 0.00244 0.00000 -0.00251 -0.00242 2.06792 A12 2.07989 -0.00040 0.00000 0.00453 0.00438 2.08428 A13 2.43287 0.00153 0.00000 0.01854 0.01846 2.45133 A14 1.71660 -0.00008 0.00000 -0.01331 -0.01329 1.70331 A15 1.98663 -0.00075 0.00000 0.00017 0.00018 1.98681 A16 1.02058 0.00050 0.00000 -0.01550 -0.01546 1.00511 A17 1.67490 0.00025 0.00000 0.00897 0.00887 1.68376 A18 2.49048 -0.00131 0.00000 -0.03184 -0.03169 2.45880 A19 2.06350 0.00044 0.00000 0.00956 0.00939 2.07289 A20 2.07243 -0.00030 0.00000 0.01227 0.01191 2.08433 A21 1.98222 0.00039 0.00000 0.00601 0.00541 1.98763 A22 2.09817 0.00147 0.00000 0.00430 0.00457 2.10274 A23 2.06597 -0.00116 0.00000 -0.00493 -0.00505 2.06091 A24 2.06549 -0.00038 0.00000 0.00116 0.00103 2.06651 A25 1.00295 -0.00363 0.00000 -0.00258 -0.00240 1.00055 A26 1.70765 0.00021 0.00000 -0.00529 -0.00533 1.70232 A27 2.44072 0.00112 0.00000 0.00457 0.00454 2.44526 A28 2.07660 -0.00005 0.00000 0.00026 0.00026 2.07686 A29 2.07581 0.00197 0.00000 0.00421 0.00409 2.07991 A30 1.98746 -0.00068 0.00000 -0.00123 -0.00119 1.98627 D1 -0.74981 -0.00095 0.00000 -0.02514 -0.02518 -0.77499 D2 2.02756 -0.00079 0.00000 -0.01164 -0.01158 2.01598 D3 -3.11203 -0.00030 0.00000 -0.00946 -0.00971 -3.12174 D4 -0.33467 -0.00014 0.00000 0.00405 0.00389 -0.33078 D5 0.63313 -0.00067 0.00000 -0.04321 -0.04336 0.58977 D6 -2.87269 -0.00051 0.00000 -0.02971 -0.02976 -2.90245 D7 -3.11644 -0.00093 0.00000 -0.03555 -0.03566 3.13108 D8 -1.03094 -0.00040 0.00000 -0.03124 -0.03134 -1.06228 D9 1.46168 0.00044 0.00000 -0.03730 -0.03746 1.42422 D10 -1.39884 -0.00066 0.00000 -0.06449 -0.06437 -1.46321 D11 0.68666 -0.00013 0.00000 -0.06019 -0.06005 0.62661 D12 -3.10390 0.00070 0.00000 -0.06625 -0.06617 3.11312 D13 1.07935 -0.00110 0.00000 -0.05645 -0.05645 1.02290 D14 -3.11833 -0.00057 0.00000 -0.05215 -0.05213 3.11273 D15 -0.62571 0.00027 0.00000 -0.05821 -0.05825 -0.68395 D16 0.76879 -0.00148 0.00000 0.00229 0.00235 0.77114 D17 3.08495 -0.00116 0.00000 0.02421 0.02429 3.10925 D18 -0.64542 0.00095 0.00000 0.02824 0.02826 -0.61716 D19 -2.00844 -0.00151 0.00000 -0.01076 -0.01082 -2.01926 D20 0.30772 -0.00118 0.00000 0.01116 0.01113 0.31885 D21 2.86053 0.00092 0.00000 0.01519 0.01510 2.87563 D22 -3.11336 -0.00077 0.00000 -0.02960 -0.02960 3.14022 D23 1.08253 -0.00101 0.00000 -0.03876 -0.03866 1.04387 D24 -1.41649 -0.00006 0.00000 -0.01352 -0.01358 -1.43008 D25 1.46519 0.00034 0.00000 -0.00910 -0.00910 1.45609 D26 -0.62210 0.00009 0.00000 -0.01826 -0.01816 -0.64026 D27 -3.12113 0.00104 0.00000 0.00697 0.00692 -3.11421 D28 -1.03053 -0.00046 0.00000 -0.01433 -0.01430 -1.04483 D29 -3.11783 -0.00070 0.00000 -0.02350 -0.02335 -3.14119 D30 0.66633 0.00025 0.00000 0.00174 0.00172 0.66805 D31 -0.75475 -0.00072 0.00000 -0.02129 -0.02128 -0.77603 D32 2.03556 -0.00101 0.00000 -0.01941 -0.01940 2.01615 D33 0.62391 -0.00036 0.00000 -0.02649 -0.02667 0.59724 D34 -2.86897 -0.00066 0.00000 -0.02461 -0.02479 -2.89376 D35 -3.14072 0.00066 0.00000 0.02250 0.02273 -3.11799 D36 -0.35041 0.00037 0.00000 0.02438 0.02461 -0.32581 D37 0.77058 -0.00165 0.00000 -0.00264 -0.00262 0.76796 D38 -0.63106 0.00047 0.00000 0.00650 0.00647 -0.62460 D39 3.09350 -0.00160 0.00000 0.00092 0.00097 3.09447 D40 -2.01982 -0.00120 0.00000 -0.00331 -0.00330 -2.02312 D41 2.86172 0.00092 0.00000 0.00583 0.00578 2.86750 D42 0.30310 -0.00115 0.00000 0.00024 0.00028 0.30339 Item Value Threshold Converged? Maximum Force 0.003932 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.087774 0.001800 NO RMS Displacement 0.025776 0.001200 NO Predicted change in Energy=-2.734586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364982 -0.202863 0.782074 2 6 0 -1.169684 -1.113299 -0.247644 3 6 0 -0.530420 -0.737833 -1.424822 4 6 0 0.527495 0.086891 1.418653 5 6 0 1.170482 0.463180 0.247880 6 6 0 1.368671 -0.457540 -0.775197 7 1 0 -1.847016 -0.535477 1.684612 8 1 0 -1.214410 -2.161236 -0.008099 9 1 0 1.215000 1.511167 0.008904 10 1 0 1.580359 -1.479809 -0.521964 11 1 0 1.830259 -0.132512 -1.691000 12 1 0 -1.546397 0.828746 0.544829 13 1 0 -0.373688 -1.483841 -2.183991 14 1 0 -0.679495 0.252477 -1.813530 15 1 0 0.670166 -0.911059 1.788875 16 1 0 0.363660 0.818607 2.190419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388292 0.000000 3 C 2.419314 1.391180 0.000000 4 C 2.017588 2.664098 3.143995 0.000000 5 C 2.675361 2.864823 2.670849 1.387709 0.000000 6 C 3.156393 2.674244 2.026604 2.411838 1.390572 7 H 1.075901 2.127503 3.382743 2.469085 3.488096 8 H 2.117138 1.075897 2.121561 3.181812 3.555389 9 H 3.192491 3.555328 3.187485 2.118636 1.075811 10 H 3.464988 2.787888 2.412689 2.707225 2.129757 11 H 4.041115 3.470574 2.451545 3.378650 2.132935 12 H 1.073971 2.131072 2.714020 2.369587 2.757399 13 H 3.379514 2.126112 1.075839 4.032168 3.476974 14 H 2.722937 2.134860 1.074258 3.454164 2.777809 15 H 2.378448 2.751973 3.435006 1.073928 2.124503 16 H 2.452558 3.468077 4.036316 1.076044 2.133248 6 7 8 9 10 6 C 0.000000 7 H 4.049368 0.000000 8 H 3.187997 2.430752 0.000000 9 H 2.124674 4.046318 4.403279 0.000000 10 H 1.074231 4.184214 2.922180 3.059616 0.000000 11 H 1.075826 5.007943 4.027144 2.443337 1.801195 12 H 3.448858 1.802937 3.058748 2.894516 4.030394 13 H 2.464510 4.246903 2.429030 4.037671 2.565278 14 H 2.403590 3.771070 3.061327 2.914562 3.126643 15 H 2.695933 2.547182 2.888544 3.054885 2.547923 16 H 3.381342 2.641302 4.025326 2.442013 3.757671 11 12 13 14 15 11 H 0.000000 12 H 4.162301 0.000000 13 H 2.631827 3.764275 0.000000 14 H 2.542065 2.577879 1.801543 0.000000 15 H 3.749865 3.080214 4.147455 4.019045 0.000000 16 H 4.256871 2.521187 4.998041 4.176156 1.801922 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 -1.055730 1.145439 -0.253062 2 6 0 -1.400683 -0.089804 0.278479 3 6 0 -0.896030 -1.268585 -0.261136 4 6 0 0.893319 1.264596 0.254551 5 6 0 1.402845 0.090881 -0.282581 6 6 0 1.057975 -1.141605 0.261232 7 1 0 -1.451688 2.035752 0.203141 8 1 0 -1.781982 -0.116172 1.284198 9 1 0 1.784078 0.117846 -1.288217 10 1 0 0.922447 -1.222348 1.323816 11 1 0 1.430068 -2.040225 -0.198584 12 1 0 -0.886232 1.234629 -1.309817 13 1 0 -1.166161 -2.201541 0.201521 14 1 0 -0.739995 -1.339072 -1.321662 15 1 0 0.725248 1.317913 1.313905 16 1 0 1.154042 2.207684 -0.193201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779019 4.0494817 2.4760331 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 231.8219778527 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.000213 -0.000566 -0.019286 Ang= -2.21 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=4724677. 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) = -231.619091318 A.U. after 13 cycles NFock= 13 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 0.001081291 0.000937990 -0.001428693 2 6 -0.001720807 0.000844859 -0.002337167 3 6 0.000277806 -0.002801193 0.002903386 4 6 0.000053069 -0.001742055 0.001529229 5 6 0.002091025 -0.000014296 -0.000203491 6 6 -0.001954542 0.002585272 -0.000301855 7 1 0.001017927 0.000301255 0.000611785 8 1 -0.000610543 -0.000095327 -0.000555309 9 1 0.000349303 -0.000117574 -0.000429544 10 1 -0.001051625 -0.000141966 -0.000045135 11 1 0.000739606 0.000294576 0.000385649 12 1 -0.002132502 -0.000594560 -0.000971576 13 1 0.000509913 0.000171691 -0.000406424 14 1 -0.000065736 0.000021724 0.000835140 15 1 0.001247384 0.000200200 0.000836149 16 1 0.000168431 0.000149405 -0.000422143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903386 RMS 0.001153929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003337105 RMS 0.000819239 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 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07192 0.00499 0.00869 0.01854 0.02195 Eigenvalues --- 0.02255 0.02322 0.02591 0.03022 0.03313 Eigenvalues --- 0.03588 0.03811 0.04953 0.05895 0.06806 Eigenvalues --- 0.07519 0.08599 0.09026 0.10330 0.11218 Eigenvalues --- 0.11989 0.12605 0.12953 0.14994 0.15084 Eigenvalues --- 0.15540 0.17753 0.29571 0.36030 0.36031 Eigenvalues --- 0.36039 0.36058 0.36059 0.36063 0.36074 Eigenvalues --- 0.36112 0.36369 0.36392 0.44403 0.44665 Eigenvalues --- 0.46824 0.517611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D27 A16 D15 D39 1 0.31997 0.28302 0.21837 0.20368 -0.20130 D36 A25 A10 D3 D12 1 -0.19301 -0.19227 -0.18722 -0.18642 0.18172 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03257 0.10405 -0.00167 -0.07192 2 R2 -0.65941 0.10213 -0.00008 0.00499 3 R3 0.00172 0.00116 -0.00038 0.00869 4 R4 0.00142 0.00719 0.00076 0.01854 5 R5 -0.03295 -0.05989 0.00004 0.02195 6 R6 0.00000 0.00041 -0.00004 0.02255 7 R7 0.65801 -0.13941 0.00049 0.02322 8 R8 -0.00173 0.00067 -0.00109 0.02591 9 R9 -0.00144 -0.00028 -0.00032 0.03022 10 R10 -0.03269 0.09668 -0.00012 0.03313 11 R11 -0.00144 0.00567 -0.00125 0.03588 12 R12 -0.00173 0.00355 0.00093 0.03811 13 R13 0.03304 -0.07794 0.00139 0.04953 14 R14 0.00000 -0.00034 0.00217 0.05895 15 R15 0.00142 -0.00124 0.00048 0.06806 16 R16 0.00172 0.00046 -0.00126 0.07519 17 A1 0.07265 0.16755 0.00023 0.08599 18 A2 -0.00279 -0.05492 -0.00012 0.09026 19 A3 -0.01341 -0.04850 0.00105 0.10330 20 A4 -0.01626 0.06475 0.00124 0.11218 21 A5 0.00808 -0.01031 0.00015 0.11989 22 A6 -0.01536 -0.02997 -0.00017 0.12605 23 A7 0.00064 0.02435 -0.00083 0.12953 24 A8 0.00788 -0.00944 -0.00108 0.14994 25 A9 -0.00859 -0.00921 0.00073 0.15084 26 A10 -0.07296 -0.18722 -0.00077 0.15540 27 A11 0.00255 -0.00025 -0.00210 0.17753 28 A12 0.01440 0.03677 -0.00301 0.29571 29 A13 0.01657 0.05674 -0.00008 0.36030 30 A14 -0.00880 0.00658 -0.00019 0.36031 31 A15 0.01541 0.01787 -0.00025 0.36039 32 A16 -0.07334 0.21837 0.00023 0.36058 33 A17 -0.00899 0.00281 0.00014 0.36059 34 A18 0.01768 0.04533 0.00032 0.36063 35 A19 0.01327 -0.07452 -0.00004 0.36074 36 A20 0.00293 -0.07481 0.00003 0.36112 37 A21 0.01559 -0.02039 0.00001 0.36369 38 A22 -0.00062 0.00082 0.00005 0.36392 39 A23 -0.00783 -0.01220 -0.00074 0.44403 40 A24 0.00833 0.00488 -0.00477 0.44665 41 A25 0.07313 -0.19227 -0.00051 0.46824 42 A26 0.00934 -0.00198 0.00029 0.51761 43 A27 -0.01753 0.01189 0.000001000.00000 44 A28 -0.01440 0.03903 0.000001000.00000 45 A29 -0.00182 0.03525 0.000001000.00000 46 A30 -0.01567 0.02414 0.000001000.00000 47 D1 -0.06152 -0.06551 0.000001000.00000 48 D2 -0.06343 -0.04935 0.000001000.00000 49 D3 -0.05330 -0.18642 0.000001000.00000 50 D4 -0.05521 -0.17027 0.000001000.00000 51 D5 0.01150 0.07645 0.000001000.00000 52 D6 0.00959 0.09260 0.000001000.00000 53 D7 -0.00058 -0.05329 0.000001000.00000 54 D8 -0.03980 0.03628 0.000001000.00000 55 D9 -0.08795 0.11016 0.000001000.00000 56 D10 0.08768 0.01827 0.000001000.00000 57 D11 0.04845 0.10784 0.000001000.00000 58 D12 0.00030 0.18172 0.000001000.00000 59 D13 0.03925 0.04023 0.000001000.00000 60 D14 0.00002 0.12980 0.000001000.00000 61 D15 -0.04813 0.20368 0.000001000.00000 62 D16 -0.06284 -0.11639 0.000001000.00000 63 D17 -0.05383 -0.07377 0.000001000.00000 64 D18 0.01063 0.03189 0.000001000.00000 65 D19 -0.06413 -0.13254 0.000001000.00000 66 D20 -0.05513 -0.08992 0.000001000.00000 67 D21 0.00933 0.01574 0.000001000.00000 68 D22 -0.00014 -0.06742 0.000001000.00000 69 D23 -0.03957 0.07625 0.000001000.00000 70 D24 -0.08796 0.03930 0.000001000.00000 71 D25 0.08766 0.17630 0.000001000.00000 72 D26 0.04823 0.31997 0.000001000.00000 73 D27 -0.00016 0.28302 0.000001000.00000 74 D28 0.03910 0.01367 0.000001000.00000 75 D29 -0.00033 0.15734 0.000001000.00000 76 D30 -0.04872 0.12039 0.000001000.00000 77 D31 0.06259 -0.05679 0.000001000.00000 78 D32 0.06385 -0.07654 0.000001000.00000 79 D33 -0.01015 0.15351 0.000001000.00000 80 D34 -0.00889 0.13376 0.000001000.00000 81 D35 0.05485 -0.17326 0.000001000.00000 82 D36 0.05611 -0.19301 0.000001000.00000 83 D37 0.06222 -0.17176 0.000001000.00000 84 D38 -0.01101 -0.00924 0.000001000.00000 85 D39 0.05373 -0.20130 0.000001000.00000 86 D40 0.06412 -0.14860 0.000001000.00000 87 D41 -0.00911 0.01392 0.000001000.00000 88 D42 0.05564 -0.17813 0.000001000.00000 RFO step: Lambda0=3.879850631D-05 Lambda=-4.68501348D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01028274 RMS(Int)= 0.00009923 Iteration 2 RMS(Cart)= 0.00010957 RMS(Int)= 0.00005039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62349 -0.00038 0.00000 0.00415 0.00416 2.62765 R2 5.96472 0.00030 0.00000 -0.01851 -0.01851 5.94621 R3 2.03316 -0.00004 0.00000 0.00024 0.00024 2.03340 R4 2.02951 0.00000 0.00000 0.00047 0.00047 2.02998 R5 2.62895 -0.00334 0.00000 -0.00561 -0.00561 2.62334 R6 2.03315 -0.00001 0.00000 -0.00009 -0.00009 2.03306 R7 5.94129 0.00141 0.00000 0.00479 0.00479 5.94608 R8 2.03304 0.00024 0.00000 0.00076 0.00076 2.03380 R9 2.03005 -0.00027 0.00000 -0.00029 -0.00029 2.02977 R10 2.62239 0.00120 0.00000 0.00634 0.00634 2.62872 R11 2.02943 0.00027 0.00000 0.00100 0.00100 2.03043 R12 2.03343 -0.00023 0.00000 -0.00001 -0.00001 2.03342 R13 2.62780 -0.00165 0.00000 -0.00359 -0.00358 2.62422 R14 2.03299 0.00000 0.00000 -0.00010 -0.00010 2.03289 R15 2.03000 -0.00008 0.00000 -0.00005 -0.00005 2.02996 R16 2.03302 0.00008 0.00000 0.00045 0.00045 2.03346 A1 0.99954 0.00056 0.00000 0.01039 0.01050 1.01004 A2 2.07429 -0.00044 0.00000 -0.00604 -0.00616 2.06813 A3 2.08271 -0.00006 0.00000 -0.00857 -0.00878 2.07392 A4 2.46061 -0.00006 0.00000 0.00291 0.00288 2.46349 A5 1.68586 0.00011 0.00000 0.00780 0.00788 1.69374 A6 1.98951 0.00009 0.00000 -0.00189 -0.00208 1.98743 A7 2.11212 -0.00079 0.00000 -0.00533 -0.00537 2.10675 A8 2.05756 0.00099 0.00000 0.00340 0.00340 2.06096 A9 2.06051 -0.00031 0.00000 -0.00052 -0.00051 2.06000 A10 1.00051 0.00216 0.00000 0.00372 0.00374 1.00425 A11 2.06792 -0.00074 0.00000 0.00675 0.00677 2.07469 A12 2.08428 -0.00067 0.00000 -0.00854 -0.00856 2.07572 A13 2.45133 -0.00046 0.00000 -0.00045 -0.00050 2.45083 A14 1.70331 -0.00087 0.00000 -0.00056 -0.00053 1.70278 A15 1.98681 0.00081 0.00000 -0.00116 -0.00116 1.98565 A16 1.00511 0.00021 0.00000 0.00590 0.00595 1.01107 A17 1.68376 0.00022 0.00000 0.00527 0.00523 1.68899 A18 2.45880 0.00024 0.00000 0.00914 0.00914 2.46794 A19 2.07289 0.00023 0.00000 -0.00231 -0.00240 2.07049 A20 2.08433 -0.00038 0.00000 -0.00950 -0.00956 2.07478 A21 1.98763 -0.00020 0.00000 -0.00267 -0.00289 1.98475 A22 2.10274 -0.00052 0.00000 -0.00069 -0.00066 2.10208 A23 2.06091 0.00115 0.00000 0.00312 0.00309 2.06400 A24 2.06651 -0.00063 0.00000 -0.00410 -0.00412 2.06239 A25 1.00055 0.00205 0.00000 0.00472 0.00472 1.00526 A26 1.70232 -0.00076 0.00000 -0.00222 -0.00222 1.70011 A27 2.44526 -0.00033 0.00000 0.00266 0.00267 2.44793 A28 2.07686 -0.00046 0.00000 -0.00301 -0.00300 2.07386 A29 2.07991 -0.00079 0.00000 0.00029 0.00028 2.08018 A30 1.98627 0.00064 0.00000 -0.00055 -0.00056 1.98572 D1 -0.77499 0.00102 0.00000 0.01548 0.01549 -0.75949 D2 2.01598 0.00063 0.00000 0.00763 0.00764 2.02363 D3 -3.12174 0.00086 0.00000 0.00836 0.00840 -3.11334 D4 -0.33078 0.00046 0.00000 0.00051 0.00055 -0.33022 D5 0.58977 0.00162 0.00000 0.04027 0.04020 0.62997 D6 -2.90245 0.00122 0.00000 0.03242 0.03235 -2.87010 D7 3.13108 0.00098 0.00000 0.01380 0.01379 -3.13831 D8 -1.06228 0.00050 0.00000 0.01063 0.01063 -1.05165 D9 1.42422 -0.00019 0.00000 0.00933 0.00932 1.43355 D10 -1.46321 0.00094 0.00000 0.01442 0.01441 -1.44880 D11 0.62661 0.00045 0.00000 0.01125 0.01125 0.63786 D12 3.11312 -0.00023 0.00000 0.00994 0.00994 3.12306 D13 1.02290 0.00128 0.00000 0.03209 0.03208 1.05498 D14 3.11273 0.00079 0.00000 0.02892 0.02892 -3.14154 D15 -0.68395 0.00010 0.00000 0.02761 0.02761 -0.65634 D16 0.77114 0.00046 0.00000 -0.00859 -0.00858 0.76256 D17 3.10925 0.00048 0.00000 -0.01111 -0.01108 3.09817 D18 -0.61716 -0.00035 0.00000 -0.01685 -0.01683 -0.63399 D19 -2.01926 0.00060 0.00000 -0.00148 -0.00150 -2.02075 D20 0.31885 0.00062 0.00000 -0.00401 -0.00400 0.31486 D21 2.87563 -0.00021 0.00000 -0.00974 -0.00974 2.86589 D22 3.14022 0.00107 0.00000 0.01009 0.01012 -3.13284 D23 1.04387 0.00099 0.00000 0.01780 0.01783 1.06170 D24 -1.43008 0.00058 0.00000 -0.00307 -0.00308 -1.43316 D25 1.45609 -0.00042 0.00000 -0.00555 -0.00554 1.45055 D26 -0.64026 -0.00050 0.00000 0.00216 0.00217 -0.63809 D27 -3.11421 -0.00092 0.00000 -0.01871 -0.01874 -3.13295 D28 -1.04483 0.00037 0.00000 -0.00066 -0.00065 -1.04548 D29 -3.14119 0.00029 0.00000 0.00704 0.00706 -3.13412 D30 0.66805 -0.00013 0.00000 -0.01382 -0.01385 0.65420 D31 -0.77603 0.00082 0.00000 0.01626 0.01627 -0.75977 D32 2.01615 0.00067 0.00000 0.01013 0.01012 2.02627 D33 0.59724 0.00109 0.00000 0.02928 0.02924 0.62648 D34 -2.89376 0.00094 0.00000 0.02315 0.02309 -2.87067 D35 -3.11799 0.00036 0.00000 0.00111 0.00119 -3.11680 D36 -0.32581 0.00022 0.00000 -0.00501 -0.00496 -0.33077 D37 0.76796 0.00089 0.00000 -0.00517 -0.00519 0.76277 D38 -0.62460 0.00019 0.00000 -0.00760 -0.00760 -0.63219 D39 3.09447 0.00111 0.00000 -0.00131 -0.00131 3.09316 D40 -2.02312 0.00069 0.00000 -0.00044 -0.00046 -2.02359 D41 2.86750 -0.00001 0.00000 -0.00287 -0.00287 2.86464 D42 0.30339 0.00091 0.00000 0.00342 0.00342 0.30681 Item Value Threshold Converged? Maximum Force 0.003337 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.032895 0.001800 NO RMS Displacement 0.010307 0.001200 NO Predicted change in Energy=-2.171842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360065 -0.198127 0.777944 2 6 0 -1.176845 -1.116085 -0.250285 3 6 0 -0.529910 -0.748164 -1.422139 4 6 0 0.526944 0.082633 1.422764 5 6 0 1.176088 0.464465 0.253205 6 6 0 1.364088 -0.447540 -0.777006 7 1 0 -1.842694 -0.528522 1.681129 8 1 0 -1.230558 -2.163341 -0.009831 9 1 0 1.228708 1.513096 0.018983 10 1 0 1.571176 -1.472280 -0.530140 11 1 0 1.828497 -0.119012 -1.690408 12 1 0 -1.561379 0.826888 0.527422 13 1 0 -0.368215 -1.492745 -2.182235 14 1 0 -0.682083 0.241467 -1.810957 15 1 0 0.681871 -0.912906 1.796072 16 1 0 0.374377 0.815771 2.195483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390493 0.000000 3 C 2.414967 1.388212 0.000000 4 C 2.013808 2.671874 3.146528 0.000000 5 C 2.673285 2.878877 2.680984 1.391061 0.000000 6 C 3.146599 2.679688 2.023314 2.412650 1.388680 7 H 1.076027 2.125781 3.376673 2.460782 3.483969 8 H 2.121186 1.075848 2.118549 3.191479 3.573024 9 H 3.194691 3.573763 3.206691 2.123511 1.075758 10 H 3.453509 2.785105 2.394696 2.705921 2.126194 11 H 4.033107 3.478533 2.455583 3.380316 2.131599 12 H 1.074218 2.127872 2.710259 2.390950 2.774936 13 H 3.379713 2.127953 1.076239 4.034741 3.485241 14 H 2.712067 2.126837 1.074107 3.455998 2.786268 15 H 2.391025 2.771946 3.442737 1.074457 2.126462 16 H 2.458799 3.481398 4.043614 1.076040 2.130399 6 7 8 9 10 6 C 0.000000 7 H 4.041341 0.000000 8 H 3.203860 2.430368 0.000000 9 H 2.120382 4.045299 4.423235 0.000000 10 H 1.074206 4.175512 2.932235 3.054716 0.000000 11 H 1.076062 5.001260 4.044928 2.438347 1.801047 12 H 3.447326 1.802031 3.056069 2.917871 4.027097 13 H 2.463330 4.246104 2.431599 4.053467 2.547758 14 H 2.393867 3.759596 3.054175 2.935445 3.107184 15 H 2.702354 2.556246 2.912432 3.056560 2.552455 16 H 3.378042 2.643310 4.039100 2.439938 3.754534 11 12 13 14 15 11 H 0.000000 12 H 4.159898 0.000000 13 H 2.637154 3.761193 0.000000 14 H 2.539190 2.565910 1.801070 0.000000 15 H 3.755071 3.109425 4.155216 4.025370 0.000000 16 H 4.253049 2.555328 5.004508 4.183000 1.800667 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 -0.969664 1.209627 -0.260032 2 6 0 -1.412018 0.005016 0.275417 3 6 0 -0.982600 -1.205291 -0.251737 4 6 0 0.975826 1.203714 0.260024 5 6 0 1.413122 -0.002172 -0.278178 6 6 0 0.976823 -1.208924 0.252692 7 1 0 -1.304409 2.126469 0.192937 8 1 0 -1.803418 0.009552 1.277532 9 1 0 1.805608 -0.000346 -1.279780 10 1 0 0.827737 -1.284167 1.313839 11 1 0 1.292129 -2.129156 -0.207379 12 1 0 -0.816230 1.279594 -1.320932 13 1 0 -1.311613 -2.119590 0.210969 14 1 0 -0.832998 -1.286247 -1.312290 15 1 0 0.822596 1.268272 1.321538 16 1 0 1.311662 2.123793 -0.185546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886343 4.0351361 2.4707933 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 231.7400816724 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999424 0.000360 0.000757 0.033925 Ang= 3.89 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=4724635. 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) = -231.619303480 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 0.000534174 0.000005705 0.000245971 2 6 0.000871176 -0.000641157 -0.000942631 3 6 -0.002016204 -0.000201286 -0.000136585 4 6 -0.000459219 -0.000388725 -0.000132940 5 6 0.000042451 -0.000331098 -0.001299491 6 6 0.001088241 0.000302348 0.000826398 7 1 0.000483931 0.000580685 0.000606192 8 1 -0.000216155 -0.000054992 0.000123964 9 1 -0.000121641 0.000108644 0.000169404 10 1 -0.000452811 -0.000169275 -0.000151491 11 1 0.000162482 0.000224935 0.000275544 12 1 -0.000083724 0.000075195 0.000069015 13 1 0.000411598 0.000152444 0.000131068 14 1 0.000390821 0.000250476 0.000186151 15 1 -0.000091410 0.000048287 0.000126512 16 1 -0.000543710 0.000037814 -0.000097082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016204 RMS 0.000519344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236767 RMS 0.000420605 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 --- -0.06836 0.00627 0.00868 0.01726 0.02186 Eigenvalues --- 0.02253 0.02265 0.02534 0.03072 0.03280 Eigenvalues --- 0.03617 0.03859 0.05170 0.06064 0.07168 Eigenvalues --- 0.07380 0.08588 0.08981 0.10538 0.10982 Eigenvalues --- 0.11945 0.12571 0.12895 0.14874 0.15053 Eigenvalues --- 0.15659 0.18225 0.29948 0.36030 0.36031 Eigenvalues --- 0.36039 0.36058 0.36060 0.36069 0.36076 Eigenvalues --- 0.36113 0.36369 0.36392 0.44429 0.44854 Eigenvalues --- 0.46810 0.517151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D15 D33 A16 D39 1 0.29020 0.23520 0.23075 0.21409 -0.19982 D34 D37 D36 A25 A10 1 0.19683 -0.18986 -0.18729 -0.17799 -0.17722 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03257 0.11394 0.00206 -0.06836 2 R2 -0.65891 0.07152 -0.00024 0.00627 3 R3 0.00172 0.00276 0.00018 0.00868 4 R4 0.00143 0.00795 0.00028 0.01726 5 R5 -0.03257 -0.06047 -0.00018 0.02186 6 R6 0.00000 0.00071 0.00021 0.02253 7 R7 0.65887 -0.11309 0.00007 0.02265 8 R8 -0.00172 0.00147 -0.00023 0.02534 9 R9 -0.00143 0.00114 0.00023 0.03072 10 R10 -0.03271 0.10919 0.00052 0.03280 11 R11 -0.00143 0.00689 0.00017 0.03617 12 R12 -0.00172 0.00471 0.00005 0.03859 13 R13 0.03261 -0.07559 0.00065 0.05170 14 R14 0.00000 -0.00016 -0.00010 0.06064 15 R15 0.00143 -0.00044 -0.00062 0.07168 16 R16 0.00172 0.00152 -0.00057 0.07380 17 A1 0.07316 0.17276 0.00023 0.08588 18 A2 -0.00343 -0.08961 0.00022 0.08981 19 A3 -0.01463 -0.06138 -0.00013 0.10538 20 A4 -0.01626 0.06162 0.00100 0.10982 21 A5 0.00898 0.03753 0.00012 0.11945 22 A6 -0.01561 -0.03601 0.00007 0.12571 23 A7 0.00013 0.02418 0.00011 0.12895 24 A8 0.00861 -0.00971 -0.00041 0.14874 25 A9 -0.00873 -0.01239 0.00000 0.15053 26 A10 -0.07335 -0.17722 -0.00032 0.15659 27 A11 0.00228 0.02434 0.00230 0.18225 28 A12 0.01493 0.02008 0.00053 0.29948 29 A13 0.01663 0.07567 0.00000 0.36030 30 A14 -0.00884 -0.01038 -0.00005 0.36031 31 A15 0.01562 0.00614 0.00004 0.36039 32 A16 -0.07313 0.21409 0.00007 0.36058 33 A17 -0.00921 0.04396 -0.00007 0.36060 34 A18 0.01675 0.04616 -0.00021 0.36069 35 A19 0.01434 -0.07632 -0.00007 0.36076 36 A20 0.00364 -0.10880 0.00006 0.36113 37 A21 0.01565 -0.02698 0.00004 0.36369 38 A22 -0.00021 0.00927 0.00012 0.36392 39 A23 -0.00842 -0.01452 0.00004 0.44429 40 A24 0.00860 -0.00521 0.00002 0.44854 41 A25 0.07348 -0.17799 0.00078 0.46810 42 A26 0.00899 -0.01117 0.00136 0.51715 43 A27 -0.01721 0.02768 0.000001000.00000 44 A28 -0.01467 0.03432 0.000001000.00000 45 A29 -0.00200 0.03839 0.000001000.00000 46 A30 -0.01572 0.01660 0.000001000.00000 47 D1 -0.06144 -0.04266 0.000001000.00000 48 D2 -0.06313 -0.03892 0.000001000.00000 49 D3 -0.05359 -0.17126 0.000001000.00000 50 D4 -0.05529 -0.16752 0.000001000.00000 51 D5 0.01095 0.17032 0.000001000.00000 52 D6 0.00926 0.17406 0.000001000.00000 53 D7 -0.00030 -0.05092 0.000001000.00000 54 D8 -0.03931 0.03515 0.000001000.00000 55 D9 -0.08778 0.09962 0.000001000.00000 56 D10 0.08784 -0.02701 0.000001000.00000 57 D11 0.04884 0.05906 0.000001000.00000 58 D12 0.00036 0.12353 0.000001000.00000 59 D13 0.03896 0.08466 0.000001000.00000 60 D14 -0.00004 0.17074 0.000001000.00000 61 D15 -0.04852 0.23520 0.000001000.00000 62 D16 -0.06140 -0.14152 0.000001000.00000 63 D17 -0.05361 -0.08691 0.000001000.00000 64 D18 0.01113 0.00686 0.000001000.00000 65 D19 -0.06317 -0.14578 0.000001000.00000 66 D20 -0.05537 -0.09118 0.000001000.00000 67 D21 0.00936 0.00259 0.000001000.00000 68 D22 0.00010 -0.07556 0.000001000.00000 69 D23 -0.03924 0.09195 0.000001000.00000 70 D24 -0.08813 -0.02589 0.000001000.00000 71 D25 0.08784 0.12268 0.000001000.00000 72 D26 0.04849 0.29020 0.000001000.00000 73 D27 -0.00040 0.17236 0.000001000.00000 74 D28 0.03918 -0.00762 0.000001000.00000 75 D29 -0.00016 0.15989 0.000001000.00000 76 D30 -0.04905 0.04206 0.000001000.00000 77 D31 0.06160 -0.02932 0.000001000.00000 78 D32 0.06322 -0.06324 0.000001000.00000 79 D33 -0.01068 0.23075 0.000001000.00000 80 D34 -0.00905 0.19683 0.000001000.00000 81 D35 0.05407 -0.15337 0.000001000.00000 82 D36 0.05569 -0.18729 0.000001000.00000 83 D37 0.06152 -0.18986 0.000001000.00000 84 D38 -0.01096 -0.02962 0.000001000.00000 85 D39 0.05394 -0.19982 0.000001000.00000 86 D40 0.06328 -0.15411 0.000001000.00000 87 D41 -0.00920 0.00613 0.000001000.00000 88 D42 0.05570 -0.16407 0.000001000.00000 RFO step: Lambda0=6.202618495D-05 Lambda=-9.92667178D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00566820 RMS(Int)= 0.00006012 Iteration 2 RMS(Cart)= 0.00005339 RMS(Int)= 0.00002175 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62765 0.00120 0.00000 -0.00278 -0.00279 2.62486 R2 5.94621 -0.00036 0.00000 -0.00574 -0.00574 5.94047 R3 2.03340 0.00011 0.00000 0.00017 0.00017 2.03357 R4 2.02998 0.00007 0.00000 0.00005 0.00005 2.03002 R5 2.62334 -0.00034 0.00000 0.00183 0.00183 2.62517 R6 2.03306 0.00009 0.00000 0.00031 0.00031 2.03337 R7 5.94608 -0.00052 0.00000 0.00185 0.00187 5.94794 R8 2.03380 -0.00014 0.00000 -0.00054 -0.00054 2.03326 R9 2.02977 0.00011 0.00000 0.00044 0.00044 2.03021 R10 2.62872 0.00083 0.00000 -0.00386 -0.00387 2.62486 R11 2.03043 -0.00001 0.00000 -0.00025 -0.00025 2.03018 R12 2.03342 0.00003 0.00000 -0.00008 -0.00008 2.03334 R13 2.62422 -0.00063 0.00000 0.00144 0.00143 2.62565 R14 2.03289 0.00006 0.00000 0.00024 0.00024 2.03313 R15 2.02996 0.00004 0.00000 0.00025 0.00025 2.03021 R16 2.03346 -0.00010 0.00000 -0.00037 -0.00037 2.03310 A1 1.01004 0.00082 0.00000 -0.00025 -0.00021 1.00983 A2 2.06813 -0.00037 0.00000 0.00825 0.00830 2.07643 A3 2.07392 0.00013 0.00000 0.00074 0.00072 2.07464 A4 2.46349 -0.00054 0.00000 -0.00957 -0.00960 2.45389 A5 1.69374 0.00009 0.00000 0.00082 0.00077 1.69451 A6 1.98743 0.00011 0.00000 -0.00094 -0.00106 1.98637 A7 2.10675 -0.00015 0.00000 -0.00611 -0.00614 2.10061 A8 2.06096 -0.00021 0.00000 0.00133 0.00135 2.06231 A9 2.06000 0.00036 0.00000 0.00482 0.00483 2.06483 A10 1.00425 -0.00115 0.00000 0.00270 0.00270 1.00695 A11 2.07469 0.00073 0.00000 0.00587 0.00590 2.08058 A12 2.07572 -0.00008 0.00000 -0.00023 -0.00024 2.07548 A13 2.45083 0.00032 0.00000 -0.00339 -0.00343 2.44740 A14 1.70278 -0.00013 0.00000 -0.00265 -0.00266 1.70012 A15 1.98565 -0.00011 0.00000 -0.00135 -0.00140 1.98424 A16 1.01107 0.00078 0.00000 -0.00266 -0.00263 1.00843 A17 1.68899 0.00019 0.00000 0.00043 0.00042 1.68941 A18 2.46794 -0.00070 0.00000 -0.00778 -0.00779 2.46015 A19 2.07049 0.00018 0.00000 0.00437 0.00435 2.07483 A20 2.07478 -0.00049 0.00000 0.00194 0.00190 2.07668 A21 1.98475 0.00022 0.00000 0.00171 0.00166 1.98641 A22 2.10208 -0.00007 0.00000 -0.00069 -0.00069 2.10139 A23 2.06400 -0.00027 0.00000 -0.00137 -0.00137 2.06263 A24 2.06239 0.00034 0.00000 0.00256 0.00257 2.06496 A25 1.00526 -0.00124 0.00000 0.00200 0.00200 1.00726 A26 1.70011 -0.00004 0.00000 -0.00220 -0.00220 1.69791 A27 2.44793 0.00050 0.00000 0.00475 0.00475 2.45268 A28 2.07386 -0.00006 0.00000 0.00104 0.00104 2.07490 A29 2.08018 0.00069 0.00000 -0.00236 -0.00236 2.07782 A30 1.98572 -0.00021 0.00000 -0.00091 -0.00092 1.98480 D1 -0.75949 -0.00054 0.00000 -0.00409 -0.00408 -0.76357 D2 2.02363 -0.00046 0.00000 -0.00294 -0.00294 2.02069 D3 -3.11334 -0.00014 0.00000 0.01018 0.01022 -3.10312 D4 -0.33022 -0.00006 0.00000 0.01133 0.01136 -0.31886 D5 0.62997 0.00004 0.00000 -0.00368 -0.00370 0.62627 D6 -2.87010 0.00012 0.00000 -0.00254 -0.00256 -2.87266 D7 -3.13831 -0.00035 0.00000 -0.00050 -0.00048 -3.13880 D8 -1.05165 -0.00014 0.00000 0.00177 0.00178 -1.04986 D9 1.43355 0.00014 0.00000 0.00334 0.00335 1.43690 D10 -1.44880 0.00026 0.00000 0.01759 0.01756 -1.43125 D11 0.63786 0.00047 0.00000 0.01986 0.01982 0.65769 D12 3.12306 0.00076 0.00000 0.02142 0.02139 -3.13873 D13 1.05498 -0.00027 0.00000 -0.00090 -0.00089 1.05409 D14 -3.14154 -0.00006 0.00000 0.00137 0.00138 -3.14016 D15 -0.65634 0.00022 0.00000 0.00293 0.00295 -0.65339 D16 0.76256 -0.00053 0.00000 0.00200 0.00199 0.76455 D17 3.09817 -0.00058 0.00000 -0.00371 -0.00371 3.09445 D18 -0.63399 0.00035 0.00000 0.00362 0.00362 -0.63037 D19 -2.02075 -0.00050 0.00000 0.00155 0.00155 -2.01921 D20 0.31486 -0.00055 0.00000 -0.00416 -0.00416 0.31070 D21 2.86589 0.00038 0.00000 0.00317 0.00318 2.86907 D22 -3.13284 -0.00033 0.00000 -0.00595 -0.00596 -3.13880 D23 1.06170 -0.00025 0.00000 -0.01150 -0.01150 1.05020 D24 -1.43316 0.00010 0.00000 -0.00221 -0.00221 -1.43537 D25 1.45055 -0.00006 0.00000 -0.02030 -0.02029 1.43026 D26 -0.63809 0.00001 0.00000 -0.02585 -0.02583 -0.66392 D27 -3.13295 0.00037 0.00000 -0.01656 -0.01655 3.13369 D28 -1.04548 -0.00011 0.00000 -0.00506 -0.00507 -1.05055 D29 -3.13412 -0.00003 0.00000 -0.01061 -0.01061 3.13845 D30 0.65420 0.00032 0.00000 -0.00131 -0.00132 0.65288 D31 -0.75977 -0.00063 0.00000 -0.00376 -0.00377 -0.76353 D32 2.02627 -0.00054 0.00000 -0.00165 -0.00166 2.02461 D33 0.62648 0.00001 0.00000 -0.00820 -0.00821 0.61827 D34 -2.87067 0.00011 0.00000 -0.00609 -0.00610 -2.87677 D35 -3.11680 -0.00008 0.00000 0.00656 0.00657 -3.11023 D36 -0.33077 0.00001 0.00000 0.00867 0.00868 -0.32209 D37 0.76277 -0.00047 0.00000 0.00312 0.00312 0.76589 D38 -0.63219 0.00038 0.00000 0.00554 0.00554 -0.62665 D39 3.09316 -0.00032 0.00000 0.00994 0.00994 3.10310 D40 -2.02359 -0.00044 0.00000 0.00179 0.00179 -2.02180 D41 2.86464 0.00041 0.00000 0.00421 0.00421 2.86885 D42 0.30681 -0.00029 0.00000 0.00862 0.00861 0.31542 Item Value Threshold Converged? Maximum Force 0.001237 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.021434 0.001800 NO RMS Displacement 0.005674 0.001200 NO Predicted change in Energy=-1.845718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361290 -0.201091 0.774787 2 6 0 -1.176876 -1.119722 -0.250627 3 6 0 -0.531931 -0.743987 -1.422244 4 6 0 0.530188 0.084201 1.422551 5 6 0 1.174671 0.463617 0.252061 6 6 0 1.361450 -0.451916 -0.776261 7 1 0 -1.831712 -0.525328 1.686708 8 1 0 -1.227237 -2.167106 -0.009276 9 1 0 1.225687 1.512305 0.017147 10 1 0 1.565856 -1.476926 -0.527709 11 1 0 1.831346 -0.125518 -1.687389 12 1 0 -1.563334 0.823517 0.523086 13 1 0 -0.360058 -1.481402 -2.186676 14 1 0 -0.687655 0.247322 -1.805991 15 1 0 0.679068 -0.911500 1.797497 16 1 0 0.371828 0.819133 2.192335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389015 0.000000 3 C 2.410293 1.389179 0.000000 4 C 2.019574 2.676383 3.147515 0.000000 5 C 2.673233 2.879138 2.678450 1.389015 0.000000 6 C 3.143561 2.676818 2.021754 2.411056 1.389436 7 H 1.076117 2.129643 3.376807 2.453544 3.474847 8 H 2.120834 1.076010 2.122544 3.194848 3.571857 9 H 3.194087 3.573735 3.201862 2.120934 1.075887 10 H 3.448540 2.779739 2.395434 2.704299 2.127621 11 H 4.032486 3.478812 2.457211 3.377679 2.130673 12 H 1.074242 2.127007 2.702808 2.395508 2.774824 13 H 3.378154 2.132204 1.075954 4.033630 3.476482 14 H 2.704676 2.127747 1.074340 3.454452 2.783993 15 H 2.390330 2.771768 3.444026 1.074323 2.127192 16 H 2.460487 3.482198 4.040459 1.075998 2.129698 6 7 8 9 10 6 C 0.000000 7 H 4.033347 0.000000 8 H 3.198663 2.436634 0.000000 9 H 2.122756 4.035725 4.422172 0.000000 10 H 1.074339 4.165651 2.923438 3.057463 0.000000 11 H 1.075868 4.996236 4.042162 2.440231 1.800457 12 H 3.445198 1.801507 3.056173 2.917026 4.023435 13 H 2.452081 4.252405 2.441979 4.041498 2.541916 14 H 2.397521 3.755636 3.057580 2.929999 3.112129 15 H 2.702054 2.542719 2.911182 3.056676 2.551995 16 H 3.377496 2.630365 4.040015 2.437418 3.754494 11 12 13 14 15 11 H 0.000000 12 H 4.160615 0.000000 13 H 2.624874 3.755441 0.000000 14 H 2.549205 2.554098 1.800202 0.000000 15 H 3.753657 3.108500 4.156707 4.024417 0.000000 16 H 4.251449 2.555633 5.000386 4.175654 1.801495 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 -0.954600 1.220707 -0.258877 2 6 0 -1.412387 0.024725 0.279103 3 6 0 -0.999424 -1.189167 -0.255449 4 6 0 0.997393 1.189006 0.258229 5 6 0 1.411663 -0.022899 -0.279385 6 6 0 0.956416 -1.221700 0.255553 7 1 0 -1.260395 2.147272 0.194991 8 1 0 -1.799917 0.034772 1.282855 9 1 0 1.801943 -0.027059 -1.281980 10 1 0 0.804872 -1.292032 1.316822 11 1 0 1.262787 -2.146886 -0.200144 12 1 0 -0.801936 1.287245 -1.320132 13 1 0 -1.330615 -2.104546 0.202887 14 1 0 -0.852835 -1.266343 -1.316939 15 1 0 0.840769 1.259710 1.318719 16 1 0 1.340966 2.103836 -0.192121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932436 4.0334525 2.4734713 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 231.7868860370 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000089 -0.000287 0.007270 Ang= 0.83 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=4724635. 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) = -231.619306781 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 -0.000522776 -0.000004726 0.000888363 2 6 0.000316213 -0.000095182 -0.000348345 3 6 0.000397216 -0.000438855 -0.000261103 4 6 -0.000252627 0.000019725 0.000078408 5 6 0.000361969 -0.000479403 -0.000379318 6 6 0.000151592 0.000653658 -0.000056822 7 1 -0.000116787 0.000084423 -0.000088180 8 1 0.000077002 0.000105175 -0.000196323 9 1 0.000121946 -0.000111466 -0.000103646 10 1 -0.000336500 0.000024065 0.000067213 11 1 0.000031928 0.000188083 -0.000073583 12 1 0.000169154 0.000067395 0.000065245 13 1 -0.000534252 -0.000264847 0.000082471 14 1 0.000307118 0.000137893 0.000344125 15 1 0.000200374 0.000119170 0.000038497 16 1 -0.000371570 -0.000005109 -0.000057004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888363 RMS 0.000283247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751763 RMS 0.000200629 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 15 16 17 18 19 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 --- -0.05611 0.00067 0.00876 0.01882 0.01984 Eigenvalues --- 0.02260 0.02298 0.02571 0.02754 0.03379 Eigenvalues --- 0.03642 0.03909 0.04952 0.06133 0.07280 Eigenvalues --- 0.07464 0.08580 0.08876 0.10445 0.11007 Eigenvalues --- 0.11942 0.12568 0.12969 0.14757 0.15052 Eigenvalues --- 0.15646 0.18488 0.30121 0.36030 0.36032 Eigenvalues --- 0.36039 0.36058 0.36063 0.36072 0.36078 Eigenvalues --- 0.36114 0.36369 0.36398 0.44413 0.44822 Eigenvalues --- 0.46771 0.516231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D15 D33 D34 D6 1 0.27877 0.23774 0.23359 0.21268 0.20453 A16 D14 D39 D3 D29 1 0.20435 0.19526 -0.19008 -0.18504 0.18486 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03251 0.10366 0.00039 -0.05611 2 R2 -0.65847 0.07633 -0.00018 0.00067 3 R3 0.00172 0.00295 -0.00006 0.00876 4 R4 0.00143 0.00698 -0.00019 0.01882 5 R5 -0.03247 -0.05756 -0.00018 0.01984 6 R6 0.00000 0.00311 -0.00002 0.02260 7 R7 0.65888 -0.05497 -0.00002 0.02298 8 R8 -0.00172 0.00075 0.00005 0.02571 9 R9 -0.00143 0.00123 0.00017 0.02754 10 R10 -0.03254 0.10652 -0.00016 0.03379 11 R11 -0.00143 0.00760 -0.00004 0.03642 12 R12 -0.00172 0.00386 -0.00007 0.03909 13 R13 0.03248 -0.06424 0.00071 0.04952 14 R14 0.00000 0.00123 -0.00013 0.06133 15 R15 0.00143 0.00040 -0.00046 0.07280 16 R16 0.00172 -0.00037 0.00034 0.07464 17 A1 0.07343 0.17077 0.00026 0.08580 18 A2 -0.00253 -0.09973 0.00028 0.08876 19 A3 -0.01448 -0.06698 0.00018 0.10445 20 A4 -0.01732 0.04958 0.00014 0.11007 21 A5 0.00913 0.06103 0.00001 0.11942 22 A6 -0.01570 -0.02983 0.00002 0.12568 23 A7 0.00008 0.02526 -0.00062 0.12969 24 A8 0.00849 -0.01089 0.00020 0.14757 25 A9 -0.00853 -0.00708 -0.00006 0.15052 26 A10 -0.07347 -0.18103 0.00009 0.15646 27 A11 0.00187 0.03555 -0.00066 0.18488 28 A12 0.01475 0.02767 0.00051 0.30121 29 A13 0.01749 0.06992 -0.00002 0.36030 30 A14 -0.00907 -0.01921 0.00008 0.36032 31 A15 0.01573 0.00504 0.00001 0.36039 32 A16 -0.07306 0.20435 0.00000 0.36058 33 A17 -0.00897 0.06091 0.00012 0.36063 34 A18 0.01703 0.02847 -0.00008 0.36072 35 A19 0.01422 -0.07927 0.00004 0.36078 36 A20 0.00279 -0.10208 -0.00004 0.36114 37 A21 0.01565 -0.02357 -0.00004 0.36369 38 A22 -0.00012 0.01131 -0.00017 0.36398 39 A23 -0.00831 -0.01639 0.00013 0.44413 40 A24 0.00844 -0.00144 -0.00056 0.44822 41 A25 0.07331 -0.17715 0.00067 0.46771 42 A26 0.00916 -0.01342 0.00046 0.51623 43 A27 -0.01728 0.02062 0.000001000.00000 44 A28 -0.01463 0.04125 0.000001000.00000 45 A29 -0.00235 0.04437 0.000001000.00000 46 A30 -0.01569 0.01449 0.000001000.00000 47 D1 -0.06207 -0.06442 0.000001000.00000 48 D2 -0.06364 -0.04338 0.000001000.00000 49 D3 -0.05421 -0.18504 0.000001000.00000 50 D4 -0.05578 -0.16401 0.000001000.00000 51 D5 0.01066 0.18350 0.000001000.00000 52 D6 0.00909 0.20453 0.000001000.00000 53 D7 0.00001 -0.05801 0.000001000.00000 54 D8 -0.03919 0.03811 0.000001000.00000 55 D9 -0.08775 0.08058 0.000001000.00000 56 D10 0.08781 -0.04995 0.000001000.00000 57 D11 0.04861 0.04618 0.000001000.00000 58 D12 0.00004 0.08865 0.000001000.00000 59 D13 0.03923 0.09914 0.000001000.00000 60 D14 0.00003 0.19526 0.000001000.00000 61 D15 -0.04854 0.23774 0.000001000.00000 62 D16 -0.06172 -0.12994 0.000001000.00000 63 D17 -0.05400 -0.08939 0.000001000.00000 64 D18 0.01102 0.03861 0.000001000.00000 65 D19 -0.06357 -0.15025 0.000001000.00000 66 D20 -0.05584 -0.10970 0.000001000.00000 67 D21 0.00918 0.01830 0.000001000.00000 68 D22 0.00033 -0.08073 0.000001000.00000 69 D23 -0.03922 0.10100 0.000001000.00000 70 D24 -0.08782 -0.02620 0.000001000.00000 71 D25 0.08789 0.09705 0.000001000.00000 72 D26 0.04834 0.27877 0.000001000.00000 73 D27 -0.00027 0.15158 0.000001000.00000 74 D28 0.03943 0.00314 0.000001000.00000 75 D29 -0.00012 0.18486 0.000001000.00000 76 D30 -0.04872 0.05767 0.000001000.00000 77 D31 0.06182 -0.04815 0.000001000.00000 78 D32 0.06352 -0.06906 0.000001000.00000 79 D33 -0.01089 0.23359 0.000001000.00000 80 D34 -0.00919 0.21268 0.000001000.00000 81 D35 0.05398 -0.14898 0.000001000.00000 82 D36 0.05568 -0.16989 0.000001000.00000 83 D37 0.06204 -0.17068 0.000001000.00000 84 D38 -0.01072 -0.00235 0.000001000.00000 85 D39 0.05413 -0.19008 0.000001000.00000 86 D40 0.06366 -0.14679 0.000001000.00000 87 D41 -0.00909 0.02154 0.000001000.00000 88 D42 0.05575 -0.16618 0.000001000.00000 RFO step: Lambda0=2.659761042D-06 Lambda=-7.66429986D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03014082 RMS(Int)= 0.00064263 Iteration 2 RMS(Cart)= 0.00065426 RMS(Int)= 0.00013872 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00013872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62486 0.00059 0.00000 0.00715 0.00712 2.63198 R2 5.94047 0.00033 0.00000 0.03430 0.03418 5.97464 R3 2.03357 -0.00005 0.00000 0.00045 0.00045 2.03402 R4 2.03002 0.00002 0.00000 -0.00003 -0.00003 2.02999 R5 2.62517 -0.00023 0.00000 0.00496 0.00500 2.63017 R6 2.03337 -0.00015 0.00000 -0.00160 -0.00160 2.03177 R7 5.94794 -0.00007 0.00000 -0.01214 -0.01201 5.93593 R8 2.03326 0.00004 0.00000 0.00038 0.00038 2.03364 R9 2.03021 -0.00004 0.00000 0.00083 0.00083 2.03104 R10 2.62486 0.00019 0.00000 0.00203 0.00207 2.62693 R11 2.03018 -0.00007 0.00000 -0.00128 -0.00128 2.02890 R12 2.03334 0.00001 0.00000 0.00098 0.00098 2.03433 R13 2.62565 -0.00075 0.00000 -0.00015 -0.00019 2.62546 R14 2.03313 -0.00008 0.00000 -0.00078 -0.00078 2.03235 R15 2.03021 -0.00007 0.00000 -0.00035 -0.00035 2.02985 R16 2.03310 0.00013 0.00000 0.00178 0.00178 2.03488 A1 1.00983 -0.00014 0.00000 -0.01663 -0.01664 0.99319 A2 2.07643 0.00010 0.00000 0.00762 0.00747 2.08390 A3 2.07464 0.00000 0.00000 0.00222 0.00231 2.07695 A4 2.45389 0.00027 0.00000 -0.01111 -0.01107 2.44282 A5 1.69451 -0.00017 0.00000 0.01741 0.01744 1.71195 A6 1.98637 -0.00006 0.00000 -0.00476 -0.00476 1.98162 A7 2.10061 0.00047 0.00000 0.00282 0.00290 2.10351 A8 2.06231 -0.00003 0.00000 0.00188 0.00186 2.06417 A9 2.06483 -0.00044 0.00000 -0.00240 -0.00244 2.06239 A10 1.00695 -0.00003 0.00000 0.00494 0.00522 1.01217 A11 2.08058 -0.00003 0.00000 0.00922 0.00876 2.08935 A12 2.07548 -0.00011 0.00000 -0.00771 -0.00771 2.06777 A13 2.44740 0.00031 0.00000 0.02468 0.02450 2.47189 A14 1.70012 -0.00036 0.00000 -0.02226 -0.02226 1.67786 A15 1.98424 0.00015 0.00000 -0.00401 -0.00377 1.98048 A16 1.00843 -0.00005 0.00000 0.00023 -0.00010 1.00834 A17 1.68941 0.00001 0.00000 0.02284 0.02291 1.71232 A18 2.46015 -0.00004 0.00000 -0.01841 -0.01851 2.44164 A19 2.07483 0.00004 0.00000 0.01030 0.01025 2.08508 A20 2.07668 -0.00001 0.00000 -0.01903 -0.01915 2.05753 A21 1.98641 0.00002 0.00000 0.00360 0.00368 1.99009 A22 2.10139 0.00038 0.00000 0.02385 0.02374 2.12513 A23 2.06263 -0.00002 0.00000 -0.01283 -0.01284 2.04979 A24 2.06496 -0.00040 0.00000 -0.01524 -0.01519 2.04977 A25 1.00726 -0.00002 0.00000 0.01078 0.01040 1.01766 A26 1.69791 -0.00027 0.00000 -0.01964 -0.01962 1.67828 A27 2.45268 0.00013 0.00000 0.02013 0.02048 2.47316 A28 2.07490 -0.00002 0.00000 0.01166 0.01172 2.08662 A29 2.07782 -0.00004 0.00000 -0.01513 -0.01485 2.06298 A30 1.98480 0.00015 0.00000 0.00161 0.00149 1.98630 D1 -0.76357 0.00030 0.00000 -0.00585 -0.00599 -0.76957 D2 2.02069 0.00023 0.00000 0.00081 0.00079 2.02148 D3 -3.10312 0.00004 0.00000 0.01267 0.01261 -3.09051 D4 -0.31886 -0.00003 0.00000 0.01933 0.01939 -0.29947 D5 0.62627 -0.00003 0.00000 0.00497 0.00487 0.63113 D6 -2.87266 -0.00010 0.00000 0.01163 0.01165 -2.86101 D7 -3.13880 -0.00003 0.00000 0.00875 0.00864 -3.13016 D8 -1.04986 0.00013 0.00000 0.03332 0.03318 -1.01668 D9 1.43690 0.00012 0.00000 0.03079 0.03082 1.46772 D10 -1.43125 -0.00014 0.00000 0.00746 0.00745 -1.42380 D11 0.65769 0.00002 0.00000 0.03203 0.03199 0.68968 D12 -3.13873 0.00001 0.00000 0.02950 0.02963 -3.10910 D13 1.05409 -0.00018 0.00000 0.01387 0.01387 1.06796 D14 -3.14016 -0.00001 0.00000 0.03843 0.03841 -3.10175 D15 -0.65339 -0.00002 0.00000 0.03590 0.03605 -0.61734 D16 0.76455 -0.00024 0.00000 -0.00412 -0.00394 0.76060 D17 3.09445 0.00013 0.00000 0.02309 0.02336 3.11781 D18 -0.63037 0.00019 0.00000 0.01716 0.01710 -0.61327 D19 -2.01921 -0.00025 0.00000 -0.01165 -0.01159 -2.03079 D20 0.31070 0.00012 0.00000 0.01556 0.01572 0.32642 D21 2.86907 0.00018 0.00000 0.00963 0.00946 2.87852 D22 -3.13880 0.00001 0.00000 -0.05516 -0.05498 3.08941 D23 1.05020 -0.00004 0.00000 -0.05245 -0.05237 0.99784 D24 -1.43537 -0.00004 0.00000 -0.07772 -0.07755 -1.51292 D25 1.43026 0.00023 0.00000 -0.06426 -0.06438 1.36588 D26 -0.66392 0.00018 0.00000 -0.06155 -0.06177 -0.72569 D27 3.13369 0.00018 0.00000 -0.08682 -0.08695 3.04674 D28 -1.05055 0.00012 0.00000 -0.05091 -0.05079 -1.10134 D29 3.13845 0.00007 0.00000 -0.04820 -0.04818 3.09027 D30 0.65288 0.00007 0.00000 -0.07347 -0.07336 0.57951 D31 -0.76353 0.00031 0.00000 0.02071 0.02084 -0.74269 D32 2.02461 0.00007 0.00000 0.00418 0.00419 2.02881 D33 0.61827 0.00026 0.00000 0.04435 0.04442 0.66269 D34 -2.87677 0.00002 0.00000 0.02781 0.02778 -2.84900 D35 -3.11023 0.00036 0.00000 0.03617 0.03613 -3.07410 D36 -0.32209 0.00013 0.00000 0.01964 0.01949 -0.30260 D37 0.76589 -0.00033 0.00000 -0.03897 -0.03920 0.72669 D38 -0.62665 0.00004 0.00000 -0.01086 -0.01083 -0.63749 D39 3.10310 -0.00016 0.00000 -0.00800 -0.00830 3.09481 D40 -2.02180 -0.00017 0.00000 -0.02290 -0.02302 -2.04482 D41 2.86885 0.00020 0.00000 0.00521 0.00535 2.87420 D42 0.31542 0.00000 0.00000 0.00806 0.00789 0.32330 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.107154 0.001800 NO RMS Displacement 0.030172 0.001200 NO Predicted change in Energy=-3.864724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372697 -0.220958 0.785810 2 6 0 -1.169065 -1.129403 -0.250096 3 6 0 -0.525947 -0.735185 -1.419782 4 6 0 0.520413 0.105871 1.420048 5 6 0 1.192691 0.445705 0.251733 6 6 0 1.359643 -0.462321 -0.786469 7 1 0 -1.829394 -0.556670 1.700834 8 1 0 -1.208549 -2.179301 -0.021760 9 1 0 1.275860 1.491260 0.013941 10 1 0 1.530845 -1.498622 -0.561591 11 1 0 1.851248 -0.125176 -1.683229 12 1 0 -1.595688 0.801941 0.545160 13 1 0 -0.355882 -1.453365 -2.202985 14 1 0 -0.688810 0.263334 -1.782531 15 1 0 0.643616 -0.877349 1.833351 16 1 0 0.371716 0.875837 2.157567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392782 0.000000 3 C 2.417861 1.391824 0.000000 4 C 2.023102 2.677615 3.141159 0.000000 5 C 2.703867 2.882827 2.672486 1.390110 0.000000 6 C 3.161645 2.669655 2.007732 2.428141 1.389333 7 H 1.076356 2.137800 3.386604 2.457518 3.498235 8 H 2.124670 1.075166 2.122706 3.207823 3.568110 9 H 3.246896 3.593780 3.202988 2.113561 1.075476 10 H 3.446517 2.742785 2.355785 2.742675 2.134538 11 H 4.061915 3.490650 2.468314 3.384499 2.122187 12 H 1.074226 2.131791 2.714425 2.393288 2.826317 13 H 3.389047 2.140092 1.076156 4.040480 3.468456 14 H 2.701595 2.125728 1.074779 3.426883 2.776965 15 H 2.365102 2.773102 3.459908 1.073648 2.133887 16 H 2.475410 3.491681 4.024751 1.076519 2.119250 6 7 8 9 10 6 C 0.000000 7 H 4.045434 0.000000 8 H 3.182516 2.446572 0.000000 9 H 2.112855 4.084388 4.432447 0.000000 10 H 1.074151 4.158972 2.873851 3.055430 0.000000 11 H 1.076810 5.018485 4.042557 2.413364 1.801966 12 H 3.479307 1.798895 3.059262 3.000524 4.036422 13 H 2.435510 4.267916 2.451890 4.030901 2.501192 14 H 2.390580 3.755951 3.055636 2.931730 3.085782 15 H 2.747436 2.497233 2.926949 3.052916 2.628480 16 H 3.381422 2.665627 4.071925 2.406523 3.791498 11 12 13 14 15 11 H 0.000000 12 H 4.207925 0.000000 13 H 2.627861 3.765080 0.000000 14 H 2.571516 2.555518 1.798521 0.000000 15 H 3.793478 3.081223 4.197952 4.018845 0.000000 16 H 4.235889 2.544798 4.996898 4.126045 1.803526 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 -1.113421 1.102131 -0.246666 2 6 0 -1.401995 -0.154677 0.279642 3 6 0 -0.833434 -1.299336 -0.271417 4 6 0 0.839306 1.309771 0.239839 5 6 0 1.415253 0.144708 -0.253435 6 6 0 1.092709 -1.105020 0.260754 7 1 0 -1.525329 1.978803 0.222718 8 1 0 -1.785689 -0.210928 1.282437 9 1 0 1.836277 0.180152 -1.242440 10 1 0 0.907551 -1.213189 1.313283 11 1 0 1.539899 -1.972963 -0.193356 12 1 0 -0.983072 1.204905 -1.307989 13 1 0 -1.048112 -2.261875 0.159332 14 1 0 -0.673896 -1.331710 -1.333796 15 1 0 0.655963 1.403148 1.293587 16 1 0 1.085900 2.238196 -0.246074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5714767 4.0371631 2.4597810 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 231.5387887643 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= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998065 -0.000990 0.002227 -0.062133 Ang= -7.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. 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) = -231.618844460 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000975239 -0.000635533 -0.004262117 2 6 -0.001226024 0.002546534 0.001564945 3 6 0.000168229 0.002741531 0.000032524 4 6 0.003240918 -0.001260971 -0.000126999 5 6 -0.004134086 0.002375754 0.001086038 6 6 -0.000423197 -0.002927241 0.000348326 7 1 0.000219526 -0.000762476 -0.000715394 8 1 0.000111447 -0.000448041 0.000365074 9 1 0.000373970 0.000676322 -0.000137041 10 1 0.002072419 0.000659484 0.001132077 11 1 -0.000994484 -0.000924314 -0.000398969 12 1 0.000363628 0.000024971 -0.000665748 13 1 -0.001032415 -0.000843586 0.000926101 14 1 -0.000069392 -0.000135979 -0.000043727 15 1 0.001326926 0.000044614 0.000205026 16 1 -0.000972705 -0.001131068 0.000689883 ------------------------------------------------------------------- Cartesian Forces: Max 0.004262117 RMS 0.001445227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004026876 RMS 0.001046107 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 16 17 18 19 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 --- -0.05894 0.00120 0.00946 0.01878 0.01993 Eigenvalues --- 0.02267 0.02298 0.02626 0.02737 0.03345 Eigenvalues --- 0.03649 0.03921 0.05172 0.06314 0.07250 Eigenvalues --- 0.07848 0.08564 0.08944 0.10605 0.11165 Eigenvalues --- 0.11949 0.12590 0.13005 0.14798 0.15052 Eigenvalues --- 0.15836 0.18590 0.30115 0.36030 0.36032 Eigenvalues --- 0.36042 0.36060 0.36063 0.36072 0.36079 Eigenvalues --- 0.36115 0.36372 0.36403 0.44463 0.44923 Eigenvalues --- 0.46993 0.515061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D27 D15 A16 D29 1 0.30517 0.22014 0.21361 0.20938 0.20386 D33 D39 D3 D36 D6 1 0.20379 -0.18996 -0.17971 -0.17882 0.17745 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03366 0.10450 -0.00212 -0.05894 2 R2 -0.66076 0.07858 0.00024 0.00120 3 R3 0.00172 0.00360 -0.00141 0.00946 4 R4 0.00142 0.00634 0.00014 0.01878 5 R5 -0.03410 -0.05488 0.00016 0.01993 6 R6 0.00000 0.00182 0.00042 0.02267 7 R7 0.65842 -0.05903 -0.00066 0.02298 8 R8 -0.00173 0.00180 -0.00170 0.02626 9 R9 -0.00144 0.00046 -0.00030 0.02737 10 R10 -0.03161 0.10067 -0.00020 0.03345 11 R11 -0.00145 0.00746 -0.00043 0.03649 12 R12 -0.00173 0.00359 0.00088 0.03921 13 R13 0.03203 -0.06918 -0.00135 0.05172 14 R14 0.00000 -0.00101 0.00198 0.06314 15 R15 0.00142 0.00055 0.00110 0.07250 16 R16 0.00172 0.00003 -0.00363 0.07848 17 A1 0.07400 0.17537 -0.00178 0.08564 18 A2 -0.00241 -0.09277 -0.00004 0.08944 19 A3 -0.01431 -0.06006 0.00097 0.10605 20 A4 -0.01676 0.06361 -0.00259 0.11165 21 A5 0.00853 0.03516 -0.00068 0.11949 22 A6 -0.01541 -0.02954 0.00189 0.12590 23 A7 0.00018 0.03567 0.00198 0.13005 24 A8 0.00822 -0.01837 -0.00027 0.14798 25 A9 -0.00860 -0.01438 -0.00027 0.15052 26 A10 -0.07443 -0.17676 -0.00272 0.15836 27 A11 0.00457 0.02476 0.00073 0.18590 28 A12 0.01307 0.03805 -0.00293 0.30115 29 A13 0.01754 0.05159 -0.00001 0.36030 30 A14 -0.00849 -0.00224 -0.00002 0.36032 31 A15 0.01544 0.00662 -0.00044 0.36042 32 A16 -0.07289 0.20938 -0.00030 0.36060 33 A17 -0.00761 0.01700 -0.00018 0.36063 34 A18 0.01464 0.05841 -0.00016 0.36072 35 A19 0.01582 -0.08372 -0.00018 0.36079 36 A20 0.00141 -0.08491 0.00030 0.36115 37 A21 0.01576 -0.02535 0.00050 0.36372 38 A22 -0.00004 0.00144 0.00077 0.36403 39 A23 -0.00966 -0.01192 -0.00048 0.44463 40 A24 0.00958 0.00119 0.00023 0.44923 41 A25 0.07199 -0.17616 -0.00452 0.46993 42 A26 0.00671 -0.00795 -0.00276 0.51506 43 A27 -0.01428 0.01025 0.000001000.00000 44 A28 -0.01458 0.03863 0.000001000.00000 45 A29 -0.00275 0.05082 0.000001000.00000 46 A30 -0.01566 0.01455 0.000001000.00000 47 D1 -0.06049 -0.04059 0.000001000.00000 48 D2 -0.06282 -0.03446 0.000001000.00000 49 D3 -0.05323 -0.17971 0.000001000.00000 50 D4 -0.05555 -0.17358 0.000001000.00000 51 D5 0.01194 0.17132 0.000001000.00000 52 D6 0.00962 0.17745 0.000001000.00000 53 D7 0.00156 -0.05001 0.000001000.00000 54 D8 -0.03809 0.04499 0.000001000.00000 55 D9 -0.08725 0.08141 0.000001000.00000 56 D10 0.08824 -0.03783 0.000001000.00000 57 D11 0.04859 0.05717 0.000001000.00000 58 D12 -0.00057 0.09359 0.000001000.00000 59 D13 0.03976 0.08219 0.000001000.00000 60 D14 0.00012 0.17718 0.000001000.00000 61 D15 -0.04905 0.21361 0.000001000.00000 62 D16 -0.06158 -0.13720 0.000001000.00000 63 D17 -0.05559 -0.11548 0.000001000.00000 64 D18 0.01015 0.01401 0.000001000.00000 65 D19 -0.06256 -0.14253 0.000001000.00000 66 D20 -0.05657 -0.12081 0.000001000.00000 67 D21 0.00918 0.00868 0.000001000.00000 68 D22 -0.00004 -0.03758 0.000001000.00000 69 D23 -0.03829 0.11504 0.000001000.00000 70 D24 -0.08709 0.03001 0.000001000.00000 71 D25 0.08795 0.15255 0.000001000.00000 72 D26 0.04971 0.30517 0.000001000.00000 73 D27 0.00091 0.22014 0.000001000.00000 74 D28 0.03878 0.05124 0.000001000.00000 75 D29 0.00053 0.20386 0.000001000.00000 76 D30 -0.04827 0.11883 0.000001000.00000 77 D31 0.05996 -0.02276 0.000001000.00000 78 D32 0.06156 -0.05087 0.000001000.00000 79 D33 -0.01143 0.20379 0.000001000.00000 80 D34 -0.00984 0.17567 0.000001000.00000 81 D35 0.05259 -0.15070 0.000001000.00000 82 D36 0.05418 -0.17882 0.000001000.00000 83 D37 0.05840 -0.16127 0.000001000.00000 84 D38 -0.01277 0.00346 0.000001000.00000 85 D39 0.05215 -0.18996 0.000001000.00000 86 D40 0.06069 -0.13051 0.000001000.00000 87 D41 -0.01048 0.03421 0.000001000.00000 88 D42 0.05444 -0.15920 0.000001000.00000 RFO step: Lambda0=7.579766744D-05 Lambda=-9.65004450D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02406221 RMS(Int)= 0.00044133 Iteration 2 RMS(Cart)= 0.00045479 RMS(Int)= 0.00009843 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00009843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63198 -0.00403 0.00000 -0.00617 -0.00623 2.62574 R2 5.97464 -0.00181 0.00000 -0.02957 -0.02961 5.94503 R3 2.03402 -0.00046 0.00000 -0.00069 -0.00069 2.03333 R4 2.02999 0.00010 0.00000 0.00007 0.00007 2.03006 R5 2.63017 -0.00077 0.00000 -0.00579 -0.00581 2.62435 R6 2.03177 0.00051 0.00000 0.00140 0.00140 2.03317 R7 5.93593 0.00027 0.00000 0.01318 0.01329 5.94921 R8 2.03364 -0.00027 0.00000 -0.00049 -0.00049 2.03315 R9 2.03104 -0.00010 0.00000 -0.00080 -0.00080 2.03024 R10 2.62693 -0.00050 0.00000 -0.00067 -0.00070 2.62623 R11 2.02890 0.00019 0.00000 0.00099 0.00099 2.02989 R12 2.03433 -0.00020 0.00000 -0.00097 -0.00097 2.03336 R13 2.62546 0.00264 0.00000 -0.00055 -0.00061 2.62485 R14 2.03235 0.00072 0.00000 0.00095 0.00095 2.03331 R15 2.02985 -0.00007 0.00000 0.00013 0.00013 2.02998 R16 2.03488 -0.00041 0.00000 -0.00146 -0.00146 2.03342 A1 0.99319 0.00077 0.00000 0.01253 0.01259 1.00577 A2 2.08390 -0.00025 0.00000 -0.00836 -0.00846 2.07545 A3 2.07695 -0.00074 0.00000 -0.00260 -0.00256 2.07439 A4 2.44282 -0.00064 0.00000 0.00774 0.00777 2.45060 A5 1.71195 -0.00023 0.00000 -0.01166 -0.01165 1.70030 A6 1.98162 0.00075 0.00000 0.00531 0.00529 1.98691 A7 2.10351 -0.00258 0.00000 -0.00186 -0.00184 2.10167 A8 2.06417 0.00118 0.00000 -0.00050 -0.00049 2.06368 A9 2.06239 0.00149 0.00000 0.00164 0.00164 2.06402 A10 1.01217 0.00115 0.00000 -0.00530 -0.00512 1.00705 A11 2.08935 -0.00067 0.00000 -0.00702 -0.00730 2.08205 A12 2.06777 -0.00028 0.00000 0.00539 0.00540 2.07317 A13 2.47189 -0.00088 0.00000 -0.01545 -0.01559 2.45631 A14 1.67786 0.00032 0.00000 0.01252 0.01251 1.69037 A15 1.98048 0.00044 0.00000 0.00497 0.00510 1.98558 A16 1.00834 -0.00034 0.00000 -0.00215 -0.00240 1.00593 A17 1.71232 0.00120 0.00000 -0.01120 -0.01117 1.70114 A18 2.44164 -0.00083 0.00000 0.00891 0.00891 2.45054 A19 2.08508 -0.00005 0.00000 -0.00943 -0.00945 2.07563 A20 2.05753 0.00031 0.00000 0.01471 0.01475 2.07228 A21 1.99009 -0.00036 0.00000 -0.00220 -0.00221 1.98789 A22 2.12513 -0.00157 0.00000 -0.01909 -0.01927 2.10587 A23 2.04979 0.00106 0.00000 0.01190 0.01193 2.06172 A24 2.04977 0.00091 0.00000 0.01193 0.01199 2.06176 A25 1.01766 0.00052 0.00000 -0.00917 -0.00947 1.00819 A26 1.67828 0.00154 0.00000 0.01503 0.01504 1.69332 A27 2.47316 -0.00164 0.00000 -0.01706 -0.01680 2.45635 A28 2.08662 -0.00038 0.00000 -0.01161 -0.01156 2.07506 A29 2.06298 -0.00017 0.00000 0.01365 0.01388 2.07686 A30 1.98630 0.00002 0.00000 -0.00031 -0.00040 1.98589 D1 -0.76957 -0.00109 0.00000 0.00108 0.00098 -0.76859 D2 2.02148 -0.00049 0.00000 -0.00086 -0.00089 2.02059 D3 -3.09051 -0.00053 0.00000 -0.01335 -0.01338 -3.10390 D4 -0.29947 0.00007 0.00000 -0.01529 -0.01525 -0.31472 D5 0.63113 -0.00032 0.00000 -0.00449 -0.00455 0.62658 D6 -2.86101 0.00028 0.00000 -0.00643 -0.00641 -2.86742 D7 -3.13016 -0.00006 0.00000 -0.01249 -0.01257 3.14046 D8 -1.01668 -0.00165 0.00000 -0.03402 -0.03412 -1.05080 D9 1.46772 -0.00118 0.00000 -0.03253 -0.03249 1.43523 D10 -1.42380 0.00071 0.00000 -0.01602 -0.01604 -1.43984 D11 0.68968 -0.00088 0.00000 -0.03756 -0.03759 0.65208 D12 -3.10910 -0.00041 0.00000 -0.03607 -0.03596 3.13812 D13 1.06796 0.00084 0.00000 -0.01456 -0.01458 1.05338 D14 -3.10175 -0.00075 0.00000 -0.03610 -0.03612 -3.13787 D15 -0.61734 -0.00028 0.00000 -0.03460 -0.03449 -0.65184 D16 0.76060 0.00144 0.00000 0.00333 0.00344 0.76404 D17 3.11781 0.00081 0.00000 -0.01387 -0.01369 3.10412 D18 -0.61327 0.00003 0.00000 -0.00608 -0.00610 -0.61937 D19 -2.03079 0.00090 0.00000 0.00569 0.00572 -2.02507 D20 0.32642 0.00027 0.00000 -0.01152 -0.01141 0.31501 D21 2.87852 -0.00051 0.00000 -0.00373 -0.00382 2.87470 D22 3.08941 0.00058 0.00000 0.04214 0.04228 3.13169 D23 0.99784 0.00135 0.00000 0.04580 0.04588 1.04372 D24 -1.51292 0.00113 0.00000 0.05924 0.05932 -1.45360 D25 1.36588 -0.00004 0.00000 0.05336 0.05331 1.41919 D26 -0.72569 0.00074 0.00000 0.05702 0.05691 -0.66878 D27 3.04674 0.00052 0.00000 0.07047 0.07035 3.11709 D28 -1.10134 -0.00024 0.00000 0.04162 0.04170 -1.05964 D29 3.09027 0.00054 0.00000 0.04527 0.04530 3.13557 D30 0.57951 0.00032 0.00000 0.05872 0.05873 0.63825 D31 -0.74269 -0.00231 0.00000 -0.02251 -0.02240 -0.76510 D32 2.02881 -0.00086 0.00000 -0.00530 -0.00530 2.02351 D33 0.66269 -0.00085 0.00000 -0.03232 -0.03228 0.63041 D34 -2.84900 0.00059 0.00000 -0.01511 -0.01517 -2.86417 D35 -3.07410 -0.00116 0.00000 -0.02743 -0.02738 -3.10148 D36 -0.30260 0.00029 0.00000 -0.01022 -0.01027 -0.31287 D37 0.72669 0.00293 0.00000 0.03480 0.03461 0.76130 D38 -0.63749 0.00017 0.00000 0.01197 0.01198 -0.62551 D39 3.09481 0.00112 0.00000 0.00880 0.00857 3.10337 D40 -2.04482 0.00145 0.00000 0.01759 0.01751 -2.02730 D41 2.87420 -0.00131 0.00000 -0.00523 -0.00511 2.86908 D42 0.32330 -0.00036 0.00000 -0.00840 -0.00853 0.31478 Item Value Threshold Converged? Maximum Force 0.004027 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.081408 0.001800 NO RMS Displacement 0.024120 0.001200 NO Predicted change in Energy=-4.646392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362434 -0.205995 0.776866 2 6 0 -1.174028 -1.120875 -0.251803 3 6 0 -0.532172 -0.739811 -1.422884 4 6 0 0.528594 0.088764 1.423048 5 6 0 1.176254 0.459667 0.250721 6 6 0 1.361867 -0.456890 -0.776326 7 1 0 -1.831266 -0.536133 1.687339 8 1 0 -1.223251 -2.169445 -0.015889 9 1 0 1.232781 1.507324 0.012073 10 1 0 1.561217 -1.482558 -0.526910 11 1 0 1.835057 -0.131740 -1.686397 12 1 0 -1.570110 0.818235 0.528148 13 1 0 -0.364960 -1.471638 -2.193615 14 1 0 -0.686307 0.255450 -1.796966 15 1 0 0.680414 -0.901975 1.809353 16 1 0 0.368344 0.833218 2.183243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389483 0.000000 3 C 2.411057 1.388748 0.000000 4 C 2.020005 2.677177 3.148189 0.000000 5 C 2.676727 2.876538 2.675523 1.389742 0.000000 6 C 3.145977 2.673344 2.021254 2.414400 1.389012 7 H 1.075991 2.129356 3.376776 2.455461 3.478601 8 H 2.122020 1.075907 2.121575 3.199845 3.569445 9 H 3.202422 3.573485 3.197464 2.121094 1.075980 10 H 3.446329 2.772736 2.395146 2.708819 2.127239 11 H 4.036969 3.477217 2.458243 3.379958 2.129838 12 H 1.074261 2.127288 2.703951 2.395315 2.783532 13 H 3.379433 2.132665 1.075899 4.039003 3.475638 14 H 2.700869 2.125952 1.074355 3.445615 2.775583 15 H 2.392414 2.781230 3.456012 1.074172 2.128206 16 H 2.460376 3.482362 4.036025 1.076006 2.127651 6 7 8 9 10 6 C 0.000000 7 H 4.033860 0.000000 8 H 3.192796 2.436878 0.000000 9 H 2.120465 4.046062 4.421708 0.000000 10 H 1.074218 4.160236 2.913112 3.055776 0.000000 11 H 1.076038 4.998755 4.036841 2.435994 1.801140 12 H 3.453127 1.801732 3.056554 2.932128 4.026414 13 H 2.453641 4.252885 2.442558 4.036342 2.547192 14 H 2.396696 3.752055 3.056250 2.919368 3.112086 15 H 2.710760 2.541114 2.926077 3.056149 2.563400 16 H 3.377945 2.638054 4.047881 2.432210 3.759081 11 12 13 14 15 11 H 0.000000 12 H 4.171549 0.000000 13 H 2.625390 3.755516 0.000000 14 H 2.553315 2.550292 1.800952 0.000000 15 H 3.761214 3.108933 4.176252 4.026549 0.000000 16 H 4.249294 2.548954 5.000698 4.157904 1.802242 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 -0.966897 1.214400 -0.254349 2 6 0 -1.410580 0.011098 0.280320 3 6 0 -0.988408 -1.196554 -0.260022 4 6 0 0.988275 1.199386 0.253092 5 6 0 1.411374 -0.013683 -0.276845 6 6 0 0.964975 -1.214894 0.259041 7 1 0 -1.281359 2.135194 0.205007 8 1 0 -1.798724 0.012231 1.283774 9 1 0 1.804966 -0.020082 -1.278232 10 1 0 0.809768 -1.284185 1.319727 11 1 0 1.281485 -2.137958 -0.194426 12 1 0 -0.819462 1.286948 -1.315969 13 1 0 -1.315556 -2.117526 0.189803 14 1 0 -0.836112 -1.263284 -1.321433 15 1 0 0.838738 1.279044 1.313817 16 1 0 1.323817 2.111098 -0.209489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888681 4.0357390 2.4724168 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 231.7645277294 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998311 0.000936 -0.002304 0.058042 Ang= 6.66 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=4724635. 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) = -231.619308995 A.U. after 12 cycles NFock= 12 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 0.000149888 -0.000311271 0.000415809 2 6 -0.000449646 -0.000183301 -0.000370040 3 6 0.000195675 -0.000036130 -0.000058340 4 6 0.000073299 0.000287100 -0.000624085 5 6 0.000322991 0.000252546 -0.000134249 6 6 0.000370034 0.000418107 0.000274765 7 1 -0.000079545 0.000136965 0.000034705 8 1 0.000059813 0.000077631 0.000000187 9 1 -0.000106366 -0.000060782 -0.000009390 10 1 -0.000273111 -0.000093999 -0.000057370 11 1 -0.000057703 0.000050202 0.000002219 12 1 0.000210928 0.000059044 0.000067467 13 1 -0.000331812 -0.000288425 0.000188407 14 1 0.000287633 0.000007928 0.000042536 15 1 -0.000097592 -0.000061645 -0.000012201 16 1 -0.000274485 -0.000253971 0.000239580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624085 RMS 0.000227248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370430 RMS 0.000144179 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 16 17 18 19 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 --- -0.05515 0.00411 0.00765 0.01894 0.01930 Eigenvalues --- 0.02280 0.02307 0.02687 0.02828 0.03349 Eigenvalues --- 0.03688 0.03924 0.05180 0.06563 0.07249 Eigenvalues --- 0.08236 0.08819 0.08871 0.10549 0.10939 Eigenvalues --- 0.11952 0.12582 0.13244 0.14774 0.15072 Eigenvalues --- 0.15704 0.18827 0.30514 0.36030 0.36033 Eigenvalues --- 0.36041 0.36059 0.36064 0.36074 0.36081 Eigenvalues --- 0.36116 0.36373 0.36414 0.44419 0.44996 Eigenvalues --- 0.47076 0.516201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D29 D33 D6 D34 1 0.30591 0.22410 0.21427 0.21127 0.19996 A16 D15 D27 D5 D3 1 0.19756 0.19599 0.19370 0.19284 -0.18364 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03260 0.10149 0.00058 -0.05515 2 R2 -0.65869 0.04782 0.00050 0.00411 3 R3 0.00172 0.00335 0.00009 0.00765 4 R4 0.00143 0.00644 0.00005 0.01894 5 R5 -0.03280 -0.05895 -0.00005 0.01930 6 R6 0.00000 0.00352 -0.00004 0.02280 7 R7 0.65891 -0.02881 -0.00001 0.02307 8 R8 -0.00172 0.00075 0.00008 0.02687 9 R9 -0.00143 0.00105 -0.00016 0.02828 10 R10 -0.03236 0.10324 0.00008 0.03349 11 R11 -0.00143 0.00770 0.00007 0.03688 12 R12 -0.00172 0.00300 0.00005 0.03924 13 R13 0.03256 -0.06621 0.00018 0.05180 14 R14 0.00000 0.00064 -0.00027 0.06563 15 R15 0.00143 0.00092 -0.00030 0.07249 16 R16 0.00172 -0.00076 0.00044 0.08236 17 A1 0.07338 0.17663 -0.00045 0.08819 18 A2 -0.00249 -0.11066 0.00013 0.08871 19 A3 -0.01454 -0.06479 -0.00022 0.10549 20 A4 -0.01716 0.05225 0.00006 0.10939 21 A5 0.00928 0.05945 -0.00006 0.11952 22 A6 -0.01568 -0.02669 0.00010 0.12582 23 A7 0.00013 0.03342 -0.00050 0.13244 24 A8 0.00825 -0.01548 0.00004 0.14774 25 A9 -0.00838 -0.01131 0.00000 0.15072 26 A10 -0.07338 -0.17932 0.00009 0.15704 27 A11 0.00253 0.03541 0.00016 0.18827 28 A12 0.01416 0.03342 0.00013 0.30514 29 A13 0.01741 0.05992 -0.00002 0.36030 30 A14 -0.00897 -0.01916 0.00005 0.36033 31 A15 0.01566 0.00728 -0.00001 0.36041 32 A16 -0.07314 0.19756 -0.00001 0.36059 33 A17 -0.00908 0.05181 -0.00001 0.36064 34 A18 0.01671 0.02892 0.00004 0.36074 35 A19 0.01481 -0.08554 0.00003 0.36081 36 A20 0.00228 -0.08819 0.00000 0.36116 37 A21 0.01570 -0.02242 -0.00002 0.36373 38 A22 -0.00014 -0.00067 -0.00010 0.36414 39 A23 -0.00832 -0.00931 0.00002 0.44419 40 A24 0.00849 0.00515 -0.00018 0.44996 41 A25 0.07321 -0.17534 0.00040 0.47076 42 A26 0.00887 -0.01476 0.00002 0.51620 43 A27 -0.01698 0.01702 0.000001000.00000 44 A28 -0.01451 0.03255 0.000001000.00000 45 A29 -0.00249 0.05663 0.000001000.00000 46 A30 -0.01567 0.01265 0.000001000.00000 47 D1 -0.06206 -0.05487 0.000001000.00000 48 D2 -0.06370 -0.03643 0.000001000.00000 49 D3 -0.05398 -0.18364 0.000001000.00000 50 D4 -0.05562 -0.16521 0.000001000.00000 51 D5 0.01067 0.19284 0.000001000.00000 52 D6 0.00904 0.21127 0.000001000.00000 53 D7 0.00039 -0.07414 0.000001000.00000 54 D8 -0.03899 0.01327 0.000001000.00000 55 D9 -0.08763 0.04202 0.000001000.00000 56 D10 0.08786 -0.08013 0.000001000.00000 57 D11 0.04848 0.00728 0.000001000.00000 58 D12 -0.00016 0.03603 0.000001000.00000 59 D13 0.03938 0.07983 0.000001000.00000 60 D14 0.00000 0.16724 0.000001000.00000 61 D15 -0.04864 0.19599 0.000001000.00000 62 D16 -0.06183 -0.13682 0.000001000.00000 63 D17 -0.05426 -0.10739 0.000001000.00000 64 D18 0.01082 0.03606 0.000001000.00000 65 D19 -0.06347 -0.15443 0.000001000.00000 66 D20 -0.05590 -0.12501 0.000001000.00000 67 D21 0.00917 0.01845 0.000001000.00000 68 D22 -0.00018 -0.04719 0.000001000.00000 69 D23 -0.03927 0.13100 0.000001000.00000 70 D24 -0.08777 0.01879 0.000001000.00000 71 D25 0.08779 0.12772 0.000001000.00000 72 D26 0.04870 0.30591 0.000001000.00000 73 D27 0.00021 0.19370 0.000001000.00000 74 D28 0.03924 0.04592 0.000001000.00000 75 D29 0.00016 0.22410 0.000001000.00000 76 D30 -0.04834 0.11190 0.000001000.00000 77 D31 0.06163 -0.05277 0.000001000.00000 78 D32 0.06338 -0.06707 0.000001000.00000 79 D33 -0.01097 0.21427 0.000001000.00000 80 D34 -0.00922 0.19996 0.000001000.00000 81 D35 0.05355 -0.14822 0.000001000.00000 82 D36 0.05531 -0.16252 0.000001000.00000 83 D37 0.06174 -0.15097 0.000001000.00000 84 D38 -0.01084 0.01236 0.000001000.00000 85 D39 0.05404 -0.17800 0.000001000.00000 86 D40 0.06329 -0.13382 0.000001000.00000 87 D41 -0.00928 0.02952 0.000001000.00000 88 D42 0.05560 -0.16084 0.000001000.00000 RFO step: Lambda0=6.135978954D-06 Lambda=-7.35953577D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01165467 RMS(Int)= 0.00011316 Iteration 2 RMS(Cart)= 0.00011418 RMS(Int)= 0.00003697 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62574 0.00030 0.00000 -0.00116 -0.00118 2.62456 R2 5.94503 0.00013 0.00000 0.00222 0.00222 5.94725 R3 2.03333 0.00002 0.00000 0.00012 0.00012 2.03345 R4 2.03006 0.00000 0.00000 -0.00026 -0.00026 2.02980 R5 2.62435 -0.00004 0.00000 0.00071 0.00072 2.62507 R6 2.03317 -0.00008 0.00000 -0.00023 -0.00023 2.03294 R7 5.94921 -0.00008 0.00000 0.00494 0.00495 5.95417 R8 2.03315 0.00001 0.00000 0.00015 0.00015 2.03331 R9 2.03024 -0.00005 0.00000 -0.00040 -0.00040 2.02983 R10 2.62623 -0.00006 0.00000 -0.00343 -0.00342 2.62281 R11 2.02989 0.00004 0.00000 0.00020 0.00020 2.03009 R12 2.03336 0.00003 0.00000 -0.00036 -0.00036 2.03299 R13 2.62485 -0.00037 0.00000 -0.00069 -0.00071 2.62414 R14 2.03331 -0.00006 0.00000 -0.00067 -0.00067 2.03263 R15 2.02998 0.00003 0.00000 0.00035 0.00035 2.03032 R16 2.03342 -0.00001 0.00000 -0.00027 -0.00027 2.03315 A1 1.00577 0.00029 0.00000 0.00646 0.00637 1.01215 A2 2.07545 -0.00012 0.00000 -0.00041 -0.00040 2.07504 A3 2.07439 0.00002 0.00000 0.00778 0.00779 2.08218 A4 2.45060 0.00012 0.00000 0.00468 0.00468 2.45528 A5 1.70030 -0.00024 0.00000 -0.01384 -0.01383 1.68647 A6 1.98691 0.00005 0.00000 0.00005 -0.00004 1.98688 A7 2.10167 0.00014 0.00000 0.00642 0.00640 2.10807 A8 2.06368 -0.00011 0.00000 -0.00458 -0.00459 2.05909 A9 2.06402 -0.00006 0.00000 -0.00432 -0.00432 2.05970 A10 1.00705 -0.00007 0.00000 0.00697 0.00695 1.01400 A11 2.08205 -0.00001 0.00000 -0.00674 -0.00672 2.07532 A12 2.07317 0.00000 0.00000 0.00507 0.00505 2.07821 A13 2.45631 0.00019 0.00000 -0.00679 -0.00676 2.44955 A14 1.69037 -0.00019 0.00000 0.00407 0.00403 1.69440 A15 1.98558 0.00004 0.00000 0.00058 0.00058 1.98616 A16 1.00593 0.00033 0.00000 0.00328 0.00333 1.00926 A17 1.70114 -0.00016 0.00000 -0.01845 -0.01849 1.68265 A18 2.45054 0.00003 0.00000 0.00515 0.00502 2.45556 A19 2.07563 0.00013 0.00000 0.00335 0.00328 2.07890 A20 2.07228 -0.00019 0.00000 0.01074 0.01063 2.08291 A21 1.98789 0.00002 0.00000 -0.00139 -0.00154 1.98634 A22 2.10587 0.00001 0.00000 -0.00729 -0.00732 2.09855 A23 2.06172 -0.00006 0.00000 0.00215 0.00216 2.06388 A24 2.06176 0.00001 0.00000 0.00312 0.00313 2.06489 A25 1.00819 -0.00008 0.00000 0.00439 0.00443 1.01262 A26 1.69332 -0.00020 0.00000 -0.00246 -0.00247 1.69085 A27 2.45635 0.00014 0.00000 -0.00244 -0.00249 2.45386 A28 2.07506 0.00006 0.00000 -0.00104 -0.00106 2.07400 A29 2.07686 0.00000 0.00000 0.00439 0.00441 2.08127 A30 1.98589 0.00005 0.00000 -0.00131 -0.00133 1.98457 D1 -0.76859 0.00020 0.00000 0.01621 0.01624 -0.75235 D2 2.02059 0.00006 0.00000 0.00746 0.00746 2.02805 D3 -3.10390 -0.00003 0.00000 0.00946 0.00950 -3.09440 D4 -0.31472 -0.00016 0.00000 0.00071 0.00072 -0.31399 D5 0.62658 0.00005 0.00000 -0.00405 -0.00409 0.62249 D6 -2.86742 -0.00008 0.00000 -0.01280 -0.01286 -2.88029 D7 3.14046 -0.00011 0.00000 -0.00662 -0.00659 3.13386 D8 -1.05080 0.00010 0.00000 -0.00723 -0.00723 -1.05802 D9 1.43523 0.00003 0.00000 -0.02006 -0.02005 1.41518 D10 -1.43984 -0.00003 0.00000 -0.00219 -0.00219 -1.44204 D11 0.65208 0.00018 0.00000 -0.00280 -0.00282 0.64926 D12 3.13812 0.00011 0.00000 -0.01563 -0.01565 3.12247 D13 1.05338 -0.00023 0.00000 -0.02368 -0.02362 1.02976 D14 -3.13787 -0.00002 0.00000 -0.02428 -0.02425 3.12106 D15 -0.65184 -0.00009 0.00000 -0.03711 -0.03708 -0.68892 D16 0.76404 -0.00035 0.00000 -0.00855 -0.00861 0.75543 D17 3.10412 -0.00013 0.00000 -0.01321 -0.01324 3.09088 D18 -0.61937 -0.00005 0.00000 -0.01503 -0.01507 -0.63444 D19 -2.02507 -0.00021 0.00000 0.00026 0.00022 -2.02485 D20 0.31501 0.00001 0.00000 -0.00441 -0.00441 0.31060 D21 2.87470 0.00009 0.00000 -0.00623 -0.00624 2.86846 D22 3.13169 0.00007 0.00000 0.02387 0.02383 -3.12766 D23 1.04372 -0.00013 0.00000 0.00846 0.00845 1.05216 D24 -1.45360 0.00013 0.00000 0.04276 0.04273 -1.41087 D25 1.41919 0.00025 0.00000 0.02385 0.02384 1.44303 D26 -0.66878 0.00005 0.00000 0.00843 0.00845 -0.66033 D27 3.11709 0.00031 0.00000 0.04273 0.04274 -3.12336 D28 -1.05964 0.00021 0.00000 0.02573 0.02573 -1.03391 D29 3.13557 0.00001 0.00000 0.01032 0.01035 -3.13727 D30 0.63825 0.00027 0.00000 0.04462 0.04464 0.68288 D31 -0.76510 0.00016 0.00000 0.00493 0.00493 -0.76017 D32 2.02351 0.00001 0.00000 -0.00077 -0.00074 2.02276 D33 0.63041 0.00006 0.00000 -0.02047 -0.02051 0.60990 D34 -2.86417 -0.00008 0.00000 -0.02617 -0.02619 -2.89035 D35 -3.10148 0.00001 0.00000 0.00207 0.00204 -3.09944 D36 -0.31287 -0.00014 0.00000 -0.00363 -0.00364 -0.31651 D37 0.76130 -0.00034 0.00000 0.00328 0.00331 0.76460 D38 -0.62551 0.00002 0.00000 0.00287 0.00288 -0.62262 D39 3.10337 -0.00019 0.00000 -0.00042 -0.00039 3.10298 D40 -2.02730 -0.00018 0.00000 0.00917 0.00918 -2.01812 D41 2.86908 0.00018 0.00000 0.00876 0.00875 2.87784 D42 0.31478 -0.00003 0.00000 0.00547 0.00548 0.32025 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.038744 0.001800 NO RMS Displacement 0.011657 0.001200 NO Predicted change in Energy=-3.420372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364695 -0.206969 0.777812 2 6 0 -1.183561 -1.118040 -0.254693 3 6 0 -0.528393 -0.748184 -1.422442 4 6 0 0.537476 0.089758 1.421741 5 6 0 1.178497 0.469777 0.250830 6 6 0 1.361869 -0.447554 -0.775418 7 1 0 -1.837252 -0.537818 1.686173 8 1 0 -1.243753 -2.166041 -0.019356 9 1 0 1.224438 1.517674 0.012574 10 1 0 1.563028 -1.472634 -0.524252 11 1 0 1.828680 -0.126678 -1.690122 12 1 0 -1.550996 0.824311 0.542230 13 1 0 -0.362936 -1.490596 -2.183480 14 1 0 -0.669944 0.244154 -1.808459 15 1 0 0.679260 -0.907467 1.795246 16 1 0 0.368282 0.821906 2.191616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388859 0.000000 3 C 2.415250 1.389128 0.000000 4 C 2.030011 2.689085 3.150809 0.000000 5 C 2.683937 2.890681 2.682674 1.387932 0.000000 6 C 3.147151 2.683267 2.020423 2.407454 1.388635 7 H 1.076053 2.128599 3.379475 2.470447 3.488581 8 H 2.118506 1.075784 2.119129 3.215302 3.589963 9 H 3.203684 3.580068 3.204029 2.120522 1.075623 10 H 3.445118 2.782472 2.388643 2.698094 2.126400 11 H 4.036681 3.480927 2.452288 3.376054 2.132086 12 H 1.074125 2.131390 2.716319 2.382188 2.767803 13 H 3.379419 2.128953 1.075979 4.038054 3.484960 14 H 2.715693 2.129217 1.074142 3.451940 2.776384 15 H 2.388225 2.777894 3.440539 1.074275 2.128676 16 H 2.461835 3.486551 4.041116 1.075814 2.132391 6 7 8 9 10 6 C 0.000000 7 H 4.037568 0.000000 8 H 3.211557 2.431498 0.000000 9 H 2.121778 4.049682 4.434270 0.000000 10 H 1.074401 4.161942 2.934920 3.056921 0.000000 11 H 1.075898 5.000746 4.048495 2.442985 1.800395 12 H 3.440729 1.801650 3.058100 2.909350 4.013786 13 H 2.458766 4.249189 2.432179 4.048716 2.542184 14 H 2.381995 3.766502 3.056008 2.920051 3.095596 15 H 2.699220 2.545853 2.928271 3.058831 2.545688 16 H 3.376691 2.639829 4.051528 2.442400 3.750769 11 12 13 14 15 11 H 0.000000 12 H 4.160526 0.000000 13 H 2.628090 3.768258 0.000000 14 H 2.528763 2.576542 1.801181 0.000000 15 H 3.752144 3.089198 4.154091 4.016624 0.000000 16 H 4.254464 2.530633 5.002380 4.172806 1.801263 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 -0.963069 1.220294 -0.256884 2 6 0 -1.420599 0.019153 0.269283 3 6 0 -0.993552 -1.194761 -0.253897 4 6 0 0.999890 1.190612 0.259698 5 6 0 1.417575 -0.018906 -0.277851 6 6 0 0.961176 -1.216529 0.256665 7 1 0 -1.279263 2.141916 0.199761 8 1 0 -1.822636 0.025854 1.267098 9 1 0 1.806216 -0.023191 -1.280799 10 1 0 0.803407 -1.283778 1.317290 11 1 0 1.266784 -2.144034 -0.194882 12 1 0 -0.785769 1.297744 -1.313441 13 1 0 -1.330150 -2.106963 0.206886 14 1 0 -0.830092 -1.278417 -1.312228 15 1 0 0.831549 1.261755 1.318314 16 1 0 1.331426 2.109936 -0.190083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5963999 4.0143236 2.4634269 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 231.6151179199 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000054 0.001530 0.002380 Ang= 0.32 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=4724608. 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) = -231.619239792 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.000911033 0.000686778 -0.001086435 2 6 0.001313627 0.000463550 0.002455770 3 6 0.001701976 0.001740662 -0.000874325 4 6 -0.000099290 -0.000962652 0.000832574 5 6 -0.001788023 -0.000292195 0.001195625 6 6 -0.000598758 -0.002403293 -0.002052823 7 1 0.000331559 0.000182582 0.000163305 8 1 -0.000205626 -0.000171815 -0.000012849 9 1 0.000356264 0.000134784 0.000076213 10 1 0.000440820 0.000222118 0.000240877 11 1 0.000242062 0.000322606 0.000188785 12 1 -0.000898278 -0.000441958 -0.000691454 13 1 -0.000147597 0.000066244 -0.000133322 14 1 -0.000834842 -0.000094262 -0.000069391 15 1 0.000986731 0.000316812 -0.000049627 16 1 0.000110407 0.000230041 -0.000182923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455770 RMS 0.000891361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168761 RMS 0.000600147 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 15 16 17 18 19 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 --- -0.08390 0.00419 0.00862 0.01543 0.01983 Eigenvalues --- 0.02210 0.02336 0.02563 0.02919 0.03247 Eigenvalues --- 0.03737 0.03988 0.04989 0.06629 0.07087 Eigenvalues --- 0.08461 0.08825 0.09532 0.10835 0.11484 Eigenvalues --- 0.11942 0.12611 0.14207 0.15031 0.15180 Eigenvalues --- 0.15814 0.19529 0.30533 0.36030 0.36033 Eigenvalues --- 0.36041 0.36060 0.36064 0.36076 0.36083 Eigenvalues --- 0.36121 0.36373 0.36419 0.44440 0.46118 Eigenvalues --- 0.47374 0.517781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D15 A16 D3 D4 1 0.28380 0.25388 0.21287 -0.21284 -0.20616 D33 D39 D36 D34 D35 1 0.19294 -0.19189 -0.19186 0.18933 -0.18825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03239 0.10051 -0.00177 -0.08390 2 R2 -0.65860 0.04860 0.00012 0.00419 3 R3 0.00172 0.00196 -0.00051 0.00862 4 R4 0.00143 0.00892 0.00030 0.01543 5 R5 -0.03210 -0.08387 0.00003 0.01983 6 R6 0.00000 0.00168 -0.00017 0.02210 7 R7 0.65900 -0.04582 -0.00001 0.02336 8 R8 -0.00172 -0.00017 0.00004 0.02563 9 R9 -0.00143 -0.00036 -0.00022 0.02919 10 R10 -0.03298 0.10148 0.00009 0.03247 11 R11 -0.00143 0.01033 -0.00018 0.03737 12 R12 -0.00172 0.00246 -0.00008 0.03988 13 R13 0.03275 -0.08796 0.00021 0.04989 14 R14 0.00000 0.00136 0.00081 0.06629 15 R15 0.00143 0.00007 0.00022 0.07087 16 R16 0.00172 -0.00185 0.00032 0.08461 17 A1 0.07340 0.18395 0.00004 0.08825 18 A2 -0.00226 -0.11442 -0.00130 0.09532 19 A3 -0.01421 -0.05700 -0.00006 0.10835 20 A4 -0.01669 0.06635 -0.00160 0.11484 21 A5 0.00786 0.01984 0.00002 0.11942 22 A6 -0.01559 -0.01023 -0.00021 0.12611 23 A7 -0.00001 0.01644 0.00196 0.14207 24 A8 0.00890 -0.01032 0.00035 0.15031 25 A9 -0.00885 -0.00367 0.00195 0.15180 26 A10 -0.07350 -0.18651 -0.00068 0.15814 27 A11 0.00186 0.02210 -0.00209 0.19529 28 A12 0.01488 0.03054 -0.00035 0.30533 29 A13 0.01674 0.06467 0.00003 0.36030 30 A14 -0.00826 -0.01588 -0.00007 0.36033 31 A15 0.01579 0.01629 0.00007 0.36041 32 A16 -0.07383 0.21287 0.00006 0.36060 33 A17 -0.00816 0.03241 0.00004 0.36064 34 A18 0.01751 0.05368 -0.00012 0.36076 35 A19 0.01351 -0.06142 -0.00009 0.36083 36 A20 0.00259 -0.12386 -0.00019 0.36121 37 A21 0.01552 -0.01160 0.00003 0.36373 38 A22 0.00003 0.01259 0.00020 0.36419 39 A23 -0.00863 -0.01387 -0.00002 0.44440 40 A24 0.00862 0.00015 0.00229 0.46118 41 A25 0.07398 -0.17895 0.00219 0.47374 42 A26 0.00878 0.00596 -0.00027 0.51778 43 A27 -0.01757 0.00602 0.000001000.00000 44 A28 -0.01421 0.04364 0.000001000.00000 45 A29 -0.00270 0.02938 0.000001000.00000 46 A30 -0.01568 0.02025 0.000001000.00000 47 D1 -0.06117 -0.06570 0.000001000.00000 48 D2 -0.06281 -0.05902 0.000001000.00000 49 D3 -0.05395 -0.21284 0.000001000.00000 50 D4 -0.05558 -0.20616 0.000001000.00000 51 D5 0.01133 0.13221 0.000001000.00000 52 D6 0.00970 0.13889 0.000001000.00000 53 D7 -0.00053 -0.02891 0.000001000.00000 54 D8 -0.03947 0.05871 0.000001000.00000 55 D9 -0.08817 0.12925 0.000001000.00000 56 D10 0.08764 -0.03696 0.000001000.00000 57 D11 0.04870 0.05067 0.000001000.00000 58 D12 0.00000 0.12120 0.000001000.00000 59 D13 0.03890 0.09572 0.000001000.00000 60 D14 -0.00004 0.18334 0.000001000.00000 61 D15 -0.04874 0.25388 0.000001000.00000 62 D16 -0.06058 -0.11460 0.000001000.00000 63 D17 -0.05362 -0.07635 0.000001000.00000 64 D18 0.01150 0.05608 0.000001000.00000 65 D19 -0.06251 -0.11995 0.000001000.00000 66 D20 -0.05556 -0.08170 0.000001000.00000 67 D21 0.00956 0.05073 0.000001000.00000 68 D22 0.00017 -0.06715 0.000001000.00000 69 D23 -0.03929 0.07959 0.000001000.00000 70 D24 -0.08788 -0.05205 0.000001000.00000 71 D25 0.08784 0.13706 0.000001000.00000 72 D26 0.04838 0.28380 0.000001000.00000 73 D27 -0.00021 0.15216 0.000001000.00000 74 D28 0.03917 0.01989 0.000001000.00000 75 D29 -0.00029 0.16663 0.000001000.00000 76 D30 -0.04888 0.03499 0.000001000.00000 77 D31 0.06157 -0.04611 0.000001000.00000 78 D32 0.06335 -0.04971 0.000001000.00000 79 D33 -0.01123 0.19294 0.000001000.00000 80 D34 -0.00945 0.18933 0.000001000.00000 81 D35 0.05436 -0.18825 0.000001000.00000 82 D36 0.05613 -0.19186 0.000001000.00000 83 D37 0.06155 -0.15802 0.000001000.00000 84 D38 -0.01085 -0.01300 0.000001000.00000 85 D39 0.05448 -0.19189 0.000001000.00000 86 D40 0.06325 -0.15159 0.000001000.00000 87 D41 -0.00915 -0.00657 0.000001000.00000 88 D42 0.05618 -0.18546 0.000001000.00000 RFO step: Lambda0=3.739361933D-05 Lambda=-1.96235088D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00787451 RMS(Int)= 0.00005358 Iteration 2 RMS(Cart)= 0.00005453 RMS(Int)= 0.00001652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62456 -0.00099 0.00000 0.00073 0.00072 2.62528 R2 5.94725 -0.00040 0.00000 0.00061 0.00062 5.94787 R3 2.03345 -0.00006 0.00000 -0.00013 -0.00013 2.03331 R4 2.02980 -0.00012 0.00000 0.00011 0.00011 2.02991 R5 2.62507 0.00155 0.00000 -0.00015 -0.00015 2.62492 R6 2.03294 0.00018 0.00000 0.00011 0.00011 2.03305 R7 5.95417 -0.00068 0.00000 -0.00513 -0.00512 5.94905 R8 2.03331 0.00003 0.00000 -0.00004 -0.00004 2.03327 R9 2.02983 0.00005 0.00000 0.00009 0.00009 2.02993 R10 2.62281 0.00000 0.00000 0.00230 0.00229 2.62510 R11 2.03009 -0.00018 0.00000 -0.00016 -0.00016 2.02993 R12 2.03299 0.00001 0.00000 0.00027 0.00027 2.03326 R13 2.62414 0.00217 0.00000 0.00066 0.00065 2.62479 R14 2.03263 0.00013 0.00000 0.00042 0.00042 2.03305 R15 2.03032 -0.00007 0.00000 -0.00033 -0.00033 2.03000 R16 2.03315 0.00004 0.00000 0.00015 0.00015 2.03331 A1 1.01215 -0.00146 0.00000 -0.00493 -0.00498 1.00717 A2 2.07504 0.00091 0.00000 0.00211 0.00212 2.07716 A3 2.08218 -0.00043 0.00000 -0.00633 -0.00631 2.07587 A4 2.45528 -0.00017 0.00000 -0.00261 -0.00259 2.45269 A5 1.68647 0.00081 0.00000 0.00787 0.00787 1.69434 A6 1.98688 -0.00027 0.00000 0.00021 0.00017 1.98705 A7 2.10807 -0.00061 0.00000 -0.00465 -0.00467 2.10340 A8 2.05909 0.00050 0.00000 0.00357 0.00356 2.06265 A9 2.05970 0.00027 0.00000 0.00322 0.00322 2.06293 A10 1.01400 0.00005 0.00000 -0.00565 -0.00568 1.00832 A11 2.07532 -0.00007 0.00000 0.00379 0.00381 2.07913 A12 2.07821 -0.00012 0.00000 -0.00407 -0.00407 2.07414 A13 2.44955 -0.00056 0.00000 0.00339 0.00341 2.45296 A14 1.69440 0.00072 0.00000 -0.00074 -0.00076 1.69364 A15 1.98616 -0.00005 0.00000 0.00025 0.00024 1.98640 A16 1.00926 -0.00149 0.00000 -0.00225 -0.00223 1.00703 A17 1.68265 0.00072 0.00000 0.01096 0.01095 1.69360 A18 2.45556 -0.00002 0.00000 -0.00304 -0.00308 2.45248 A19 2.07890 -0.00063 0.00000 -0.00272 -0.00274 2.07616 A20 2.08291 0.00104 0.00000 -0.00523 -0.00527 2.07764 A21 1.98634 -0.00026 0.00000 0.00090 0.00085 1.98720 A22 2.09855 -0.00027 0.00000 0.00451 0.00449 2.10304 A23 2.06388 0.00036 0.00000 -0.00108 -0.00108 2.06280 A24 2.06489 0.00007 0.00000 -0.00185 -0.00184 2.06304 A25 1.01262 0.00001 0.00000 -0.00418 -0.00416 1.00846 A26 1.69085 0.00057 0.00000 0.00229 0.00229 1.69314 A27 2.45386 -0.00051 0.00000 0.00020 0.00017 2.45403 A28 2.07400 -0.00032 0.00000 0.00046 0.00046 2.07445 A29 2.08127 0.00009 0.00000 -0.00240 -0.00240 2.07887 A30 1.98457 0.00002 0.00000 0.00153 0.00153 1.98610 D1 -0.75235 -0.00068 0.00000 -0.01192 -0.01190 -0.76425 D2 2.02805 -0.00011 0.00000 -0.00462 -0.00462 2.02343 D3 -3.09440 0.00006 0.00000 -0.00731 -0.00729 -3.10168 D4 -0.31399 0.00063 0.00000 -0.00001 0.00000 -0.31400 D5 0.62249 -0.00027 0.00000 0.00016 0.00015 0.62264 D6 -2.88029 0.00030 0.00000 0.00746 0.00743 -2.87286 D7 3.13386 0.00035 0.00000 0.00709 0.00711 3.14097 D8 -1.05802 -0.00041 0.00000 0.00707 0.00707 -1.05095 D9 1.41518 -0.00004 0.00000 0.01586 0.01586 1.43104 D10 -1.44204 0.00026 0.00000 0.00612 0.00612 -1.43592 D11 0.64926 -0.00050 0.00000 0.00609 0.00608 0.65534 D12 3.12247 -0.00013 0.00000 0.01489 0.01487 3.13734 D13 1.02976 0.00106 0.00000 0.01872 0.01875 1.04851 D14 3.12106 0.00030 0.00000 0.01870 0.01871 3.13977 D15 -0.68892 0.00066 0.00000 0.02749 0.02750 -0.66142 D16 0.75543 0.00139 0.00000 0.00898 0.00894 0.76438 D17 3.09088 0.00075 0.00000 0.01080 0.01078 3.10165 D18 -0.63444 0.00029 0.00000 0.01083 0.01082 -0.62363 D19 -2.02485 0.00077 0.00000 0.00161 0.00159 -2.02325 D20 0.31060 0.00013 0.00000 0.00343 0.00343 0.31402 D21 2.86846 -0.00033 0.00000 0.00347 0.00347 2.87193 D22 -3.12766 -0.00016 0.00000 -0.01391 -0.01393 3.14159 D23 1.05216 0.00073 0.00000 -0.00390 -0.00391 1.04825 D24 -1.41087 -0.00014 0.00000 -0.02369 -0.02370 -1.43457 D25 1.44303 -0.00036 0.00000 -0.01216 -0.01216 1.43088 D26 -0.66033 0.00052 0.00000 -0.00215 -0.00213 -0.66246 D27 -3.12336 -0.00035 0.00000 -0.02193 -0.02192 3.13791 D28 -1.03391 -0.00077 0.00000 -0.01708 -0.01709 -1.05100 D29 -3.13727 0.00011 0.00000 -0.00707 -0.00707 3.13885 D30 0.68288 -0.00076 0.00000 -0.02686 -0.02686 0.65603 D31 -0.76017 -0.00059 0.00000 -0.00414 -0.00414 -0.76431 D32 2.02276 -0.00006 0.00000 0.00034 0.00034 2.02311 D33 0.60990 -0.00016 0.00000 0.01137 0.01136 0.62126 D34 -2.89035 0.00037 0.00000 0.01585 0.01584 -2.87451 D35 -3.09944 0.00004 0.00000 -0.00185 -0.00186 -3.10130 D36 -0.31651 0.00058 0.00000 0.00263 0.00262 -0.31389 D37 0.76460 0.00124 0.00000 0.00003 0.00005 0.76465 D38 -0.62262 0.00022 0.00000 0.00008 0.00008 -0.62254 D39 3.10298 0.00061 0.00000 0.00032 0.00034 3.10332 D40 -2.01812 0.00065 0.00000 -0.00460 -0.00459 -2.02272 D41 2.87784 -0.00037 0.00000 -0.00455 -0.00456 2.87328 D42 0.32025 0.00002 0.00000 -0.00431 -0.00430 0.31595 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.029728 0.001800 NO RMS Displacement 0.007882 0.001200 NO Predicted change in Energy=-7.996825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363770 -0.204386 0.776535 2 6 0 -1.176044 -1.119663 -0.251578 3 6 0 -0.530433 -0.742769 -1.422298 4 6 0 0.531945 0.086965 1.422597 5 6 0 1.176370 0.463020 0.250837 6 6 0 1.362612 -0.453157 -0.776391 7 1 0 -1.833711 -0.531836 1.687396 8 1 0 -1.228022 -2.167777 -0.014525 9 1 0 1.227960 1.510985 0.013029 10 1 0 1.562688 -1.478595 -0.526570 11 1 0 1.832767 -0.128795 -1.688242 12 1 0 -1.563972 0.821532 0.528993 13 1 0 -0.364062 -1.479126 -2.188969 14 1 0 -0.682429 0.250896 -1.801001 15 1 0 0.681188 -0.906740 1.802289 16 1 0 0.366913 0.825043 2.187899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389240 0.000000 3 C 2.412296 1.389046 0.000000 4 C 2.023862 2.678813 3.148100 0.000000 5 C 2.678451 2.879437 2.677029 1.389144 0.000000 6 C 3.147479 2.676646 2.021061 2.411905 1.388979 7 H 1.075982 2.130185 3.378346 2.459545 3.480521 8 H 2.121110 1.075843 2.121109 3.201041 3.573879 9 H 3.200391 3.573452 3.198674 2.121120 1.075846 10 H 3.447586 2.775807 2.392682 2.704193 2.126846 11 H 4.037164 3.478329 2.456096 3.378759 2.130993 12 H 1.074181 2.127913 2.706063 2.393948 2.777657 13 H 3.379141 2.131200 1.075958 4.037187 3.478148 14 H 2.704663 2.126687 1.074191 3.448646 2.776719 15 H 2.393183 2.777232 3.448605 1.074192 2.128016 16 H 2.459052 3.480467 4.036928 1.075957 2.130374 6 7 8 9 10 6 C 0.000000 7 H 4.036448 0.000000 8 H 3.198710 2.437149 0.000000 9 H 2.121125 4.043569 4.423335 0.000000 10 H 1.074227 4.163355 2.919798 3.056273 0.000000 11 H 1.075979 5.000044 4.040694 2.439056 1.801218 12 H 3.448732 1.801739 3.056835 2.921720 4.022537 13 H 2.455482 4.252462 2.439031 4.040309 2.544786 14 H 2.393263 3.755934 3.056001 2.920294 3.107388 15 H 2.705488 2.545284 2.921663 3.057091 2.554926 16 H 3.378199 2.633320 4.043694 2.437617 3.755659 11 12 13 14 15 11 H 0.000000 12 H 4.166184 0.000000 13 H 2.626820 3.757676 0.000000 14 H 2.546191 2.555703 1.801347 0.000000 15 H 3.757013 3.106276 4.165371 4.022844 0.000000 16 H 4.252412 2.545644 5.000050 4.164384 1.801815 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 -0.976402 1.208010 -0.256602 2 6 0 -1.412575 0.002246 0.278071 3 6 0 -0.979628 -1.204283 -0.256992 4 6 0 0.981281 1.204344 0.256703 5 6 0 1.412594 -0.002909 -0.278304 6 6 0 0.974971 -1.207553 0.257031 7 1 0 -1.297579 2.127888 0.199914 8 1 0 -1.803468 0.002718 1.280389 9 1 0 1.802900 -0.003967 -1.280853 10 1 0 0.820298 -1.277780 1.317742 11 1 0 1.294911 -2.129095 -0.196983 12 1 0 -0.821100 1.280465 -1.317025 13 1 0 -1.302078 -2.124571 0.197742 14 1 0 -0.825909 -1.275233 -1.317757 15 1 0 0.825337 1.277141 1.317019 16 1 0 1.305249 2.123304 -0.199632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905720 4.0304560 2.4707147 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 231.7307853426 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000070 -0.001297 -0.005912 Ang= -0.69 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=4724635. 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) = -231.619320434 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017552 -0.000297102 -0.000217486 2 6 -0.000230626 0.000066041 0.000460376 3 6 0.000576002 0.000246916 -0.000123255 4 6 -0.000070228 0.000145634 -0.000251078 5 6 -0.000130535 0.000114928 0.000510130 6 6 -0.000295614 -0.000376655 -0.000462493 7 1 -0.000001078 0.000028329 -0.000010002 8 1 -0.000007000 -0.000008505 0.000010383 9 1 0.000050182 0.000002081 0.000027723 10 1 0.000050498 -0.000011758 0.000019227 11 1 0.000079041 0.000138242 0.000105612 12 1 -0.000019424 -0.000016184 -0.000061207 13 1 -0.000231736 -0.000097913 0.000058089 14 1 0.000019006 0.000044553 -0.000053869 15 1 0.000145017 0.000034949 -0.000024330 16 1 0.000048943 -0.000013555 0.000012182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576002 RMS 0.000192678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417813 RMS 0.000097005 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 15 16 17 18 19 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 --- -0.07081 0.00622 0.00785 0.01832 0.01963 Eigenvalues --- 0.02263 0.02302 0.02469 0.02926 0.03275 Eigenvalues --- 0.03684 0.03928 0.04629 0.06675 0.07095 Eigenvalues --- 0.08518 0.08864 0.09811 0.10879 0.11446 Eigenvalues --- 0.11957 0.12595 0.14636 0.15065 0.15175 Eigenvalues --- 0.15923 0.19275 0.30621 0.36030 0.36034 Eigenvalues --- 0.36042 0.36059 0.36065 0.36078 0.36083 Eigenvalues --- 0.36125 0.36374 0.36427 0.44426 0.46037 Eigenvalues --- 0.47480 0.519721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D15 D3 D29 D4 1 0.27315 0.24644 -0.21275 0.20107 -0.20050 A16 D34 A10 D33 D14 1 0.20041 0.19782 -0.19502 0.19414 0.18772 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 0.8162 Tangent TS vect // Eig F Eigenval 1 R1 0.03257 0.04238 0.00002 0.04629 2 R2 -0.65871 0.59841 -0.00008 0.00622 3 R3 0.00172 -0.00013 -0.00001 0.00785 4 R4 0.00143 0.00046 0.00001 0.01832 5 R5 -0.03252 -0.01805 0.00003 0.01963 6 R6 0.00000 -0.00156 -0.00008 0.02263 7 R7 0.65877 -0.45310 -0.00004 0.02302 8 R8 -0.00172 0.00442 0.00001 0.02469 9 R9 -0.00143 -0.00319 -0.00002 0.02926 10 R10 -0.03258 0.05585 -0.00002 0.03275 11 R11 -0.00143 0.00407 -0.00008 0.03684 12 R12 -0.00172 0.00268 0.00007 0.03928 13 R13 0.03255 0.00748 -0.00026 -0.07081 14 R14 0.00000 0.00118 -0.00006 0.06675 15 R15 0.00143 -0.00231 -0.00003 0.07095 16 R16 0.00172 0.00136 -0.00004 0.08518 17 A1 0.07334 -0.06029 -0.00005 0.08864 18 A2 -0.00236 0.03410 -0.00011 0.09811 19 A3 -0.01437 0.04485 -0.00015 0.10879 20 A4 -0.01715 -0.05840 -0.00001 0.11446 21 A5 0.00890 -0.00231 -0.00003 0.11957 22 A6 -0.01566 0.01058 -0.00004 0.12595 23 A7 0.00001 0.02174 -0.00021 0.14636 24 A8 0.00840 -0.01270 -0.00001 0.15065 25 A9 -0.00840 -0.01181 0.00001 0.15175 26 A10 -0.07340 0.04700 0.00000 0.15923 27 A11 0.00231 0.00552 -0.00041 0.19275 28 A12 0.01444 -0.09914 0.00006 0.30621 29 A13 0.01725 0.13280 0.00001 0.36030 30 A14 -0.00894 -0.03717 -0.00002 0.36034 31 A15 0.01571 -0.02148 0.00004 0.36042 32 A16 -0.07334 0.04496 0.00001 0.36059 33 A17 -0.00885 0.11274 0.00001 0.36065 34 A18 0.01718 -0.10522 0.00000 0.36078 35 A19 0.01430 -0.02277 -0.00002 0.36083 36 A20 0.00232 0.03543 0.00003 0.36125 37 A21 0.01566 -0.04338 -0.00001 0.36374 38 A22 0.00000 0.03252 -0.00001 0.36427 39 A23 -0.00840 -0.01247 0.00003 0.44426 40 A24 0.00841 -0.01773 0.00032 0.46037 41 A25 0.07337 -0.10019 0.00036 0.47480 42 A26 0.00894 -0.01630 -0.00048 0.51972 43 A27 -0.01725 0.06528 0.000001000.00000 44 A28 -0.01439 -0.02755 0.000001000.00000 45 A29 -0.00240 -0.04679 0.000001000.00000 46 A30 -0.01569 0.05967 0.000001000.00000 47 D1 -0.06186 0.03114 0.000001000.00000 48 D2 -0.06351 0.01989 0.000001000.00000 49 D3 -0.05403 0.12230 0.000001000.00000 50 D4 -0.05567 0.11105 0.000001000.00000 51 D5 0.01086 -0.04645 0.000001000.00000 52 D6 0.00922 -0.05771 0.000001000.00000 53 D7 -0.00001 -0.06070 0.000001000.00000 54 D8 -0.03928 -0.06114 0.000001000.00000 55 D9 -0.08784 0.16095 0.000001000.00000 56 D10 0.08779 -0.04581 0.000001000.00000 57 D11 0.04852 -0.04625 0.000001000.00000 58 D12 -0.00004 0.17583 0.000001000.00000 59 D13 0.03927 -0.12946 0.000001000.00000 60 D14 0.00000 -0.12989 0.000001000.00000 61 D15 -0.04856 0.09219 0.000001000.00000 62 D16 -0.06168 0.01553 0.000001000.00000 63 D17 -0.05408 0.18002 0.000001000.00000 64 D18 0.01088 -0.03929 0.000001000.00000 65 D19 -0.06336 0.02696 0.000001000.00000 66 D20 -0.05577 0.19145 0.000001000.00000 67 D21 0.00920 -0.02786 0.000001000.00000 68 D22 0.00003 -0.02749 0.000001000.00000 69 D23 -0.03928 0.08412 0.000001000.00000 70 D24 -0.08777 0.13151 0.000001000.00000 71 D25 0.08781 -0.02823 0.000001000.00000 72 D26 0.04851 0.08339 0.000001000.00000 73 D27 0.00002 0.13077 0.000001000.00000 74 D28 0.03928 -0.13257 0.000001000.00000 75 D29 -0.00002 -0.02096 0.000001000.00000 76 D30 -0.04851 0.02643 0.000001000.00000 77 D31 0.06183 -0.09629 0.000001000.00000 78 D32 0.06351 -0.09283 0.000001000.00000 79 D33 -0.01091 0.10527 0.000001000.00000 80 D34 -0.00923 0.10873 0.000001000.00000 81 D35 0.05401 0.03423 0.000001000.00000 82 D36 0.05569 0.03768 0.000001000.00000 83 D37 0.06176 -0.04325 0.000001000.00000 84 D38 -0.01084 0.02636 0.000001000.00000 85 D39 0.05413 0.03392 0.000001000.00000 86 D40 0.06341 -0.04775 0.000001000.00000 87 D41 -0.00918 0.02186 0.000001000.00000 88 D42 0.05578 0.02942 0.000001000.00000 RFO step: Lambda0=4.628885140D-02 Lambda=-3.29794224D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.04329026 RMS(Int)= 0.00221421 Iteration 2 RMS(Cart)= 0.00315620 RMS(Int)= 0.00044255 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00044254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62528 -0.00042 0.00000 -0.01560 -0.01549 2.60979 R2 5.94787 -0.00001 0.00000 -0.21984 -0.21978 5.72810 R3 2.03331 -0.00002 0.00000 0.00005 0.00005 2.03336 R4 2.02991 0.00000 0.00000 -0.00017 -0.00017 2.02974 R5 2.62492 0.00030 0.00000 0.00665 0.00670 2.63162 R6 2.03305 0.00001 0.00000 0.00057 0.00057 2.03362 R7 5.94905 -0.00004 0.00000 0.16646 0.16626 6.11531 R8 2.03327 -0.00001 0.00000 -0.00162 -0.00162 2.03164 R9 2.02993 0.00006 0.00000 0.00117 0.00117 2.03110 R10 2.62510 -0.00034 0.00000 -0.02054 -0.02049 2.60461 R11 2.02993 -0.00002 0.00000 -0.00150 -0.00150 2.02843 R12 2.03326 -0.00001 0.00000 -0.00099 -0.00099 2.03228 R13 2.62479 0.00038 0.00000 -0.00273 -0.00262 2.62217 R14 2.03305 0.00000 0.00000 -0.00044 -0.00044 2.03262 R15 2.03000 0.00003 0.00000 0.00085 0.00085 2.03085 R16 2.03331 -0.00001 0.00000 -0.00050 -0.00050 2.03280 A1 1.00717 -0.00012 0.00000 0.02210 0.02277 1.02994 A2 2.07716 0.00008 0.00000 -0.01249 -0.01336 2.06380 A3 2.07587 -0.00005 0.00000 -0.01646 -0.01699 2.05888 A4 2.45269 0.00008 0.00000 0.02144 0.02137 2.47405 A5 1.69434 -0.00003 0.00000 0.00084 0.00089 1.69523 A6 1.98705 -0.00002 0.00000 -0.00388 -0.00459 1.98246 A7 2.10340 -0.00001 0.00000 -0.00799 -0.00774 2.09565 A8 2.06265 0.00001 0.00000 0.00467 0.00455 2.06720 A9 2.06293 -0.00001 0.00000 0.00434 0.00425 2.06717 A10 1.00832 0.00017 0.00000 -0.01722 -0.01716 0.99116 A11 2.07913 -0.00017 0.00000 -0.00204 -0.00330 2.07583 A12 2.07414 0.00006 0.00000 0.03641 0.03579 2.10993 A13 2.45296 0.00002 0.00000 -0.04880 -0.04896 2.40400 A14 1.69364 -0.00002 0.00000 0.01366 0.01368 1.70732 A15 1.98640 0.00002 0.00000 0.00789 0.00658 1.99298 A16 1.00703 -0.00013 0.00000 -0.01657 -0.01603 0.99101 A17 1.69360 0.00000 0.00000 -0.04143 -0.04103 1.65256 A18 2.45248 0.00010 0.00000 0.03865 0.03830 2.49078 A19 2.07616 -0.00007 0.00000 0.00838 0.00744 2.08360 A20 2.07764 0.00009 0.00000 -0.01299 -0.01196 2.06569 A21 1.98720 -0.00003 0.00000 0.01594 0.01575 2.00295 A22 2.10304 0.00004 0.00000 -0.01195 -0.01194 2.09110 A23 2.06280 -0.00001 0.00000 0.00458 0.00461 2.06741 A24 2.06304 -0.00003 0.00000 0.00651 0.00646 2.06950 A25 1.00846 0.00015 0.00000 0.03685 0.03745 1.04590 A26 1.69314 -0.00001 0.00000 0.00599 0.00538 1.69852 A27 2.45403 -0.00002 0.00000 -0.02398 -0.02559 2.42844 A28 2.07445 0.00002 0.00000 0.01011 0.00966 2.08411 A29 2.07887 -0.00013 0.00000 0.01718 0.01836 2.09723 A30 1.98610 0.00004 0.00000 -0.02192 -0.02282 1.96328 D1 -0.76425 0.00010 0.00000 -0.01142 -0.01157 -0.77582 D2 2.02343 0.00008 0.00000 -0.00729 -0.00733 2.01610 D3 -3.10168 0.00005 0.00000 -0.04487 -0.04482 3.13669 D4 -0.31400 0.00003 0.00000 -0.04074 -0.04058 -0.35458 D5 0.62264 0.00002 0.00000 0.01702 0.01675 0.63939 D6 -2.87286 0.00000 0.00000 0.02115 0.02099 -2.85187 D7 3.14097 0.00000 0.00000 0.02231 0.02177 -3.12044 D8 -1.05095 0.00001 0.00000 0.02245 0.02232 -1.02863 D9 1.43104 0.00005 0.00000 -0.05915 -0.05892 1.37213 D10 -1.43592 -0.00003 0.00000 0.01685 0.01652 -1.41940 D11 0.65534 -0.00003 0.00000 0.01699 0.01707 0.67241 D12 3.13734 0.00001 0.00000 -0.06461 -0.06417 3.07317 D13 1.04851 0.00001 0.00000 0.04753 0.04717 1.09567 D14 3.13977 0.00002 0.00000 0.04767 0.04771 -3.09570 D15 -0.66142 0.00006 0.00000 -0.03393 -0.03353 -0.69495 D16 0.76438 0.00000 0.00000 -0.00568 -0.00580 0.75858 D17 3.10165 0.00010 0.00000 -0.06611 -0.06623 3.03543 D18 -0.62363 -0.00004 0.00000 0.01442 0.01490 -0.60873 D19 -2.02325 0.00001 0.00000 -0.00987 -0.01010 -2.03335 D20 0.31402 0.00012 0.00000 -0.07030 -0.07052 0.24350 D21 2.87193 -0.00002 0.00000 0.01022 0.01060 2.88253 D22 3.14159 -0.00004 0.00000 0.01011 0.01075 -3.13084 D23 1.04825 0.00002 0.00000 -0.03093 -0.03094 1.01732 D24 -1.43457 -0.00008 0.00000 -0.04831 -0.04831 -1.48288 D25 1.43088 0.00005 0.00000 0.01034 0.01074 1.44161 D26 -0.66246 0.00010 0.00000 -0.03070 -0.03095 -0.69341 D27 3.13791 0.00000 0.00000 -0.04808 -0.04833 3.08958 D28 -1.05100 0.00002 0.00000 0.04869 0.04890 -1.00210 D29 3.13885 0.00007 0.00000 0.00765 0.00722 -3.13712 D30 0.65603 -0.00003 0.00000 -0.00973 -0.01016 0.64587 D31 -0.76431 0.00009 0.00000 0.03539 0.03565 -0.72866 D32 2.02311 0.00008 0.00000 0.03412 0.03433 2.05744 D33 0.62126 0.00005 0.00000 -0.03872 -0.03870 0.58256 D34 -2.87451 0.00004 0.00000 -0.03999 -0.04003 -2.91454 D35 -3.10130 0.00003 0.00000 -0.01253 -0.01244 -3.11375 D36 -0.31389 0.00002 0.00000 -0.01380 -0.01377 -0.32765 D37 0.76465 0.00001 0.00000 0.01592 0.01575 0.78039 D38 -0.62254 -0.00006 0.00000 -0.00969 -0.00973 -0.63227 D39 3.10332 0.00006 0.00000 -0.01242 -0.01211 3.09120 D40 -2.02272 0.00001 0.00000 0.01758 0.01744 -2.00528 D41 2.87328 -0.00005 0.00000 -0.00803 -0.00804 2.86524 D42 0.31595 0.00006 0.00000 -0.01076 -0.01042 0.30553 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.190340 0.001800 NO RMS Displacement 0.044838 0.001200 NO Predicted change in Energy= 3.140589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324529 -0.206204 0.749864 2 6 0 -1.163770 -1.127397 -0.266422 3 6 0 -0.542916 -0.753362 -1.455520 4 6 0 0.560987 0.098730 1.464678 5 6 0 1.168352 0.479064 0.287321 6 6 0 1.301020 -0.435918 -0.747389 7 1 0 -1.812351 -0.525567 1.654202 8 1 0 -1.214778 -2.174203 -0.022117 9 1 0 1.228596 1.528074 0.057326 10 1 0 1.499672 -1.466862 -0.517991 11 1 0 1.732044 -0.132628 -1.685149 12 1 0 -1.544138 0.809650 0.478780 13 1 0 -0.338290 -1.506624 -2.194818 14 1 0 -0.670940 0.235128 -1.857664 15 1 0 0.673867 -0.910105 1.813532 16 1 0 0.447173 0.833823 2.241366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381043 0.000000 3 C 2.402919 1.392593 0.000000 4 C 2.039390 2.734022 3.236080 0.000000 5 C 2.626403 2.885505 2.735837 1.378301 0.000000 6 C 3.031178 2.604738 2.000579 2.393060 1.387594 7 H 1.076007 2.114629 3.366560 2.461381 3.429612 8 H 2.116843 1.076146 2.127165 3.245016 3.579789 9 H 3.163191 3.588838 3.260661 2.114087 1.075616 10 H 3.342578 2.696747 2.358009 2.695029 2.131884 11 H 3.908624 3.374624 2.369278 3.368428 2.140690 12 H 1.074092 2.110013 2.680852 2.430833 2.739259 13 H 3.366737 2.131652 1.075099 4.096068 3.517662 14 H 2.724180 2.152070 1.074812 3.546012 2.836099 15 H 2.370749 2.783942 3.491680 1.073400 2.122174 16 H 2.538732 3.567986 4.143235 1.075435 2.112876 6 7 8 9 10 6 C 0.000000 7 H 3.933034 0.000000 8 H 3.142752 2.425932 0.000000 9 H 2.123694 4.001851 4.436581 0.000000 10 H 1.074677 4.071113 2.848589 3.061718 0.000000 11 H 1.075714 4.885530 3.951894 2.459189 1.787857 12 H 3.339139 1.798988 3.043477 2.895135 3.929483 13 H 2.434913 4.236778 2.436088 4.091049 2.488259 14 H 2.360431 3.770236 3.077315 2.991176 3.066439 15 H 2.678897 2.520821 2.921392 3.055601 2.535336 16 H 3.357671 2.701509 4.115053 2.421288 3.743656 11 12 13 14 15 11 H 0.000000 12 H 4.037801 0.000000 13 H 2.536515 3.737288 0.000000 14 H 2.437075 2.559593 1.805001 0.000000 15 H 3.736974 3.107839 4.176981 4.074032 0.000000 16 H 4.242928 2.659438 5.076847 4.290764 1.809894 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 -0.258701 1.477709 -0.273592 2 6 0 -1.239477 0.676038 0.276573 3 6 0 -1.481763 -0.590514 -0.249222 4 6 0 1.492748 0.578569 0.258466 5 6 0 1.252808 -0.670157 -0.273350 6 6 0 0.245568 -1.463801 0.256758 7 1 0 -0.099381 2.452697 0.152797 8 1 0 -1.572476 0.887602 1.277793 9 1 0 1.601834 -0.878784 -1.269143 10 1 0 0.061327 -1.445579 1.315368 11 1 0 0.022594 -2.419733 -0.183284 12 1 0 -0.121374 1.446633 -1.338415 13 1 0 -2.178788 -1.237350 0.252372 14 1 0 -1.387435 -0.777638 -1.303408 15 1 0 1.345053 0.740728 1.309217 16 1 0 2.261543 1.184366 -0.187094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7042227 3.9783089 2.4825218 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 232.2939110176 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967816 0.006439 0.000674 0.251574 Ang= 29.15 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=4724664. 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) = -231.615976844 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.015862472 0.001928134 0.006129862 2 6 -0.000955285 0.001115046 -0.002179157 3 6 0.008755825 0.000760900 0.008517939 4 6 -0.001140816 -0.002307351 0.000065137 5 6 0.001736302 0.000339980 -0.007070086 6 6 0.005598218 -0.006464493 -0.014574348 7 1 0.000493094 0.000802416 0.001201643 8 1 0.000778315 0.000201894 -0.000878860 9 1 0.000440210 -0.000086123 0.000032212 10 1 0.001518728 0.001088435 0.002459546 11 1 0.005039631 0.002733394 0.002315235 12 1 0.002504248 0.001372979 0.001921741 13 1 -0.001669027 0.000137322 -0.001440143 14 1 -0.004255342 -0.001092735 0.001409343 15 1 0.001966396 0.000718699 0.001337101 16 1 -0.004948025 -0.001248497 0.000752834 ------------------------------------------------------------------- Cartesian Forces: Max 0.015862472 RMS 0.004371831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013553127 RMS 0.002291588 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 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 0 Eigenvalues --- -0.06837 0.00525 0.00824 0.01835 0.01975 Eigenvalues --- 0.02205 0.02324 0.02465 0.02863 0.03285 Eigenvalues --- 0.03446 0.03732 0.04787 0.06579 0.06919 Eigenvalues --- 0.08797 0.08980 0.09719 0.10796 0.11361 Eigenvalues --- 0.12008 0.12589 0.14610 0.15044 0.15163 Eigenvalues --- 0.16043 0.19179 0.30562 0.36032 0.36034 Eigenvalues --- 0.36042 0.36059 0.36065 0.36078 0.36085 Eigenvalues --- 0.36127 0.36374 0.36430 0.44387 0.45994 Eigenvalues --- 0.47499 0.522861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D15 D29 D34 A16 1 0.28740 0.24487 0.21860 0.20110 0.19880 D33 D3 A10 A25 D39 1 0.19860 -0.19556 -0.19136 -0.18751 -0.18637 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 0.7059 Tangent TS vect // Eig F Eigenval 1 R1 0.03352 -0.00766 -0.01120 0.04787 2 R2 -0.64568 -0.27444 0.00027 0.00525 3 R3 0.00180 0.00100 -0.00001 0.00824 4 R4 0.00156 0.00449 0.00014 0.01835 5 R5 -0.03238 0.01426 0.00056 0.01975 6 R6 0.00002 0.00082 0.00103 0.02205 7 R7 0.67018 0.54356 0.00154 0.02324 8 R8 -0.00163 -0.00096 0.00119 0.02465 9 R9 -0.00133 -0.00472 0.00098 0.02863 10 R10 -0.03260 0.04125 -0.00477 0.03285 11 R11 -0.00130 -0.00107 0.00479 0.03446 12 R12 -0.00164 -0.00129 -0.00145 0.03732 13 R13 0.03167 0.01290 -0.00100 -0.06837 14 R14 0.00003 -0.00071 0.00606 0.06579 15 R15 0.00154 -0.00039 0.00257 0.06919 16 R16 0.00181 0.00253 0.00549 0.08797 17 A1 0.07718 0.05279 0.00851 0.08980 18 A2 -0.00739 0.08746 -0.00480 0.09719 19 A3 -0.01425 -0.10614 -0.00252 0.10796 20 A4 -0.01942 -0.03891 0.00200 0.11361 21 A5 0.01089 0.08380 -0.00224 0.12008 22 A6 -0.01512 -0.06276 -0.00028 0.12589 23 A7 -0.00013 0.04838 0.00166 0.14610 24 A8 0.00915 -0.00247 -0.00006 0.15044 25 A9 -0.00747 -0.06267 0.00212 0.15163 26 A10 -0.07202 -0.06616 -0.00157 0.16043 27 A11 -0.00301 -0.12385 0.00051 0.19179 28 A12 0.01430 0.06673 -0.00347 0.30562 29 A13 0.01664 -0.02405 0.00062 0.36032 30 A14 -0.00644 -0.02062 0.00036 0.36034 31 A15 0.01577 0.10010 -0.00005 0.36042 32 A16 -0.07006 -0.05189 -0.00049 0.36059 33 A17 -0.00678 -0.02843 0.00013 0.36065 34 A18 0.01345 -0.03959 -0.00006 0.36078 35 A19 0.01289 0.05686 0.00076 0.36085 36 A20 0.00307 -0.05908 -0.00080 0.36127 37 A21 0.01507 0.07155 0.00021 0.36374 38 A22 -0.00090 0.07176 -0.00042 0.36430 39 A23 -0.00727 -0.03598 -0.00151 0.44387 40 A24 0.00963 -0.05495 -0.00192 0.45994 41 A25 0.07633 0.03381 -0.00235 0.47499 42 A26 0.00923 0.06640 0.00784 0.52286 43 A27 -0.02202 -0.04575 0.000001000.00000 44 A28 -0.01418 -0.09401 0.000001000.00000 45 A29 -0.00211 0.12247 0.000001000.00000 46 A30 -0.01590 -0.06802 0.000001000.00000 47 D1 -0.06953 -0.04407 0.000001000.00000 48 D2 -0.06607 -0.10999 0.000001000.00000 49 D3 -0.06076 0.02066 0.000001000.00000 50 D4 -0.05730 -0.04526 0.000001000.00000 51 D5 0.00352 0.17381 0.000001000.00000 52 D6 0.00697 0.10789 0.000001000.00000 53 D7 -0.00209 -0.01341 0.000001000.00000 54 D8 -0.03823 -0.16908 0.000001000.00000 55 D9 -0.08671 -0.25606 0.000001000.00000 56 D10 0.08675 0.21350 0.000001000.00000 57 D11 0.05060 0.05783 0.000001000.00000 58 D12 0.00213 -0.02914 0.000001000.00000 59 D13 0.03556 0.17313 0.000001000.00000 60 D14 -0.00058 0.01746 0.000001000.00000 61 D15 -0.04906 -0.06952 0.000001000.00000 62 D16 -0.05557 -0.05872 0.000001000.00000 63 D17 -0.04643 -0.05073 0.000001000.00000 64 D18 0.01856 0.07252 0.000001000.00000 65 D19 -0.06231 -0.00469 0.000001000.00000 66 D20 -0.05317 0.00330 0.000001000.00000 67 D21 0.01182 0.12655 0.000001000.00000 68 D22 0.00280 -0.04776 0.000001000.00000 69 D23 -0.04029 -0.15511 0.000001000.00000 70 D24 -0.08807 -0.19440 0.000001000.00000 71 D25 0.08934 0.20203 0.000001000.00000 72 D26 0.04625 0.09468 0.000001000.00000 73 D27 -0.00152 0.05540 0.000001000.00000 74 D28 0.04243 0.06413 0.000001000.00000 75 D29 -0.00066 -0.04322 0.000001000.00000 76 D30 -0.04844 -0.08250 0.000001000.00000 77 D31 0.05588 0.03149 0.000001000.00000 78 D32 0.06237 -0.03955 0.000001000.00000 79 D33 -0.01737 -0.09501 0.000001000.00000 80 D34 -0.01089 -0.16605 0.000001000.00000 81 D35 0.04740 0.06116 0.000001000.00000 82 D36 0.05388 -0.00988 0.000001000.00000 83 D37 0.06838 0.00196 0.000001000.00000 84 D38 -0.00413 -0.17250 0.000001000.00000 85 D39 0.06254 -0.07453 0.000001000.00000 86 D40 0.06530 0.06922 0.000001000.00000 87 D41 -0.00721 -0.10524 0.000001000.00000 88 D42 0.05946 -0.00727 0.000001000.00000 RFO step: Lambda0=5.036430952D-02 Lambda=-3.81703276D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.093 Iteration 1 RMS(Cart)= 0.04440242 RMS(Int)= 0.00308288 Iteration 2 RMS(Cart)= 0.00489759 RMS(Int)= 0.00066233 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00066232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60979 0.00231 0.00000 -0.00895 -0.00878 2.60102 R2 5.72810 0.01355 0.00000 -0.10344 -0.10407 5.62403 R3 2.03336 0.00055 0.00000 0.00034 0.00034 2.03370 R4 2.02974 0.00030 0.00000 0.00148 0.00148 2.03122 R5 2.63162 -0.00195 0.00000 0.01112 0.01133 2.64295 R6 2.03362 -0.00043 0.00000 0.00001 0.00001 2.03363 R7 6.11531 -0.00653 0.00000 0.22641 0.22666 6.34196 R8 2.03164 0.00058 0.00000 -0.00020 -0.00020 2.03144 R9 2.03110 -0.00103 0.00000 -0.00226 -0.00226 2.02884 R10 2.60461 0.00851 0.00000 0.01313 0.01334 2.61795 R11 2.02843 -0.00003 0.00000 -0.00099 -0.00099 2.02745 R12 2.03228 0.00021 0.00000 -0.00060 -0.00060 2.03167 R13 2.62217 0.00163 0.00000 0.01179 0.01194 2.63411 R14 2.03262 -0.00007 0.00000 -0.00045 -0.00045 2.03216 R15 2.03085 -0.00024 0.00000 -0.00024 -0.00024 2.03060 R16 2.03280 0.00077 0.00000 0.00135 0.00135 2.03416 A1 1.02994 -0.00166 0.00000 0.00838 0.00890 1.03884 A2 2.06380 0.00120 0.00000 0.04858 0.04982 2.11362 A3 2.05888 0.00089 0.00000 -0.04027 -0.04080 2.01808 A4 2.47405 0.00048 0.00000 -0.02213 -0.02289 2.45117 A5 1.69523 -0.00045 0.00000 0.03325 0.03390 1.72913 A6 1.98246 -0.00052 0.00000 -0.02584 -0.02608 1.95638 A7 2.09565 -0.00047 0.00000 0.02041 0.02074 2.11639 A8 2.06720 0.00127 0.00000 -0.00035 -0.00053 2.06667 A9 2.06717 -0.00086 0.00000 -0.02779 -0.02809 2.03908 A10 0.99116 0.00059 0.00000 -0.01398 -0.01357 0.97759 A11 2.07583 0.00083 0.00000 -0.05649 -0.05689 2.01894 A12 2.10993 -0.00251 0.00000 0.02396 0.02358 2.13351 A13 2.40400 0.00086 0.00000 -0.01057 -0.01230 2.39171 A14 1.70732 -0.00011 0.00000 -0.00878 -0.00841 1.69892 A15 1.99298 0.00026 0.00000 0.04296 0.04334 2.03632 A16 0.99101 -0.00038 0.00000 -0.03562 -0.03518 0.95582 A17 1.65256 0.00207 0.00000 -0.01199 -0.01070 1.64187 A18 2.49078 -0.00249 0.00000 -0.02363 -0.02495 2.46583 A19 2.08360 -0.00051 0.00000 0.02906 0.02751 2.11111 A20 2.06569 0.00121 0.00000 -0.01705 -0.01874 2.04695 A21 2.00295 -0.00042 0.00000 0.03111 0.03064 2.03360 A22 2.09110 0.00085 0.00000 0.03236 0.03256 2.12366 A23 2.06741 0.00007 0.00000 -0.01561 -0.01594 2.05147 A24 2.06950 -0.00066 0.00000 -0.02511 -0.02511 2.04439 A25 1.04590 -0.00274 0.00000 0.02486 0.02538 1.07128 A26 1.69852 0.00055 0.00000 0.02849 0.02968 1.72820 A27 2.42844 0.00262 0.00000 -0.01783 -0.01932 2.40912 A28 2.08411 -0.00098 0.00000 -0.04501 -0.04635 2.03776 A29 2.09723 0.00046 0.00000 0.04949 0.05077 2.14800 A30 1.96328 -0.00039 0.00000 -0.02955 -0.02986 1.93342 D1 -0.77582 0.00095 0.00000 -0.01315 -0.01228 -0.78810 D2 2.01610 0.00062 0.00000 -0.04330 -0.04249 1.97362 D3 3.13669 0.00102 0.00000 0.02662 0.02650 -3.12000 D4 -0.35458 0.00068 0.00000 -0.00354 -0.00370 -0.35828 D5 0.63939 -0.00131 0.00000 0.06409 0.06380 0.70319 D6 -2.85187 -0.00164 0.00000 0.03394 0.03360 -2.81827 D7 -3.12044 -0.00034 0.00000 -0.00489 -0.00493 -3.12537 D8 -1.02863 -0.00131 0.00000 -0.07906 -0.07851 -1.10714 D9 1.37213 0.00271 0.00000 -0.11454 -0.11388 1.25824 D10 -1.41940 -0.00052 0.00000 0.09624 0.09553 -1.32386 D11 0.67241 -0.00149 0.00000 0.02207 0.02195 0.69436 D12 3.07317 0.00252 0.00000 -0.01341 -0.01342 3.05975 D13 1.09567 -0.00197 0.00000 0.06466 0.06422 1.15990 D14 -3.09570 -0.00293 0.00000 -0.00952 -0.00936 -3.10506 D15 -0.69495 0.00108 0.00000 -0.04499 -0.04473 -0.73968 D16 0.75858 0.00075 0.00000 -0.01704 -0.01728 0.74130 D17 3.03543 0.00157 0.00000 -0.01019 -0.00901 3.02642 D18 -0.60873 -0.00151 0.00000 0.02472 0.02475 -0.58398 D19 -2.03335 0.00067 0.00000 0.00769 0.00721 -2.02614 D20 0.24350 0.00148 0.00000 0.01455 0.01548 0.25898 D21 2.88253 -0.00160 0.00000 0.04946 0.04924 2.93177 D22 -3.13084 -0.00013 0.00000 -0.01784 -0.01785 3.13450 D23 1.01732 0.00188 0.00000 -0.07376 -0.07370 0.94362 D24 -1.48288 0.00287 0.00000 -0.07953 -0.07893 -1.56181 D25 1.44161 -0.00160 0.00000 0.07978 0.07921 1.52082 D26 -0.69341 0.00041 0.00000 0.02386 0.02336 -0.67005 D27 3.08958 0.00141 0.00000 0.01810 0.01813 3.10771 D28 -1.00210 -0.00326 0.00000 0.02087 0.02084 -0.98125 D29 -3.13712 -0.00125 0.00000 -0.03506 -0.03501 3.11105 D30 0.64587 -0.00025 0.00000 -0.04082 -0.04024 0.60563 D31 -0.72866 -0.00228 0.00000 0.01559 0.01578 -0.71288 D32 2.05744 -0.00165 0.00000 -0.01563 -0.01532 2.04211 D33 0.58256 0.00079 0.00000 -0.05235 -0.05282 0.52973 D34 -2.91454 0.00142 0.00000 -0.08358 -0.08393 -2.99846 D35 -3.11375 0.00120 0.00000 0.04069 0.03985 -3.07390 D36 -0.32765 0.00183 0.00000 0.00947 0.00874 -0.31891 D37 0.78039 0.00013 0.00000 0.00885 0.00739 0.78778 D38 -0.63227 0.00054 0.00000 -0.07604 -0.07555 -0.70782 D39 3.09120 0.00241 0.00000 -0.01839 -0.01786 3.07334 D40 -2.00528 -0.00066 0.00000 0.03818 0.03659 -1.96869 D41 2.86524 -0.00024 0.00000 -0.04671 -0.04635 2.81889 D42 0.30553 0.00163 0.00000 0.01093 0.01134 0.31687 Item Value Threshold Converged? Maximum Force 0.013553 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.132105 0.001800 NO RMS Displacement 0.046629 0.001200 NO Predicted change in Energy= 8.368573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305769 -0.228098 0.735482 2 6 0 -1.164631 -1.119244 -0.303948 3 6 0 -0.557794 -0.741826 -1.506176 4 6 0 0.593891 0.116200 1.527024 5 6 0 1.178014 0.468506 0.321246 6 6 0 1.272039 -0.433107 -0.737642 7 1 0 -1.755351 -0.526680 1.666558 8 1 0 -1.191419 -2.172114 -0.082938 9 1 0 1.227992 1.515286 0.080028 10 1 0 1.528136 -1.446578 -0.488746 11 1 0 1.665420 -0.166021 -1.703362 12 1 0 -1.581660 0.772426 0.455849 13 1 0 -0.394710 -1.533936 -2.214395 14 1 0 -0.645942 0.250933 -1.905311 15 1 0 0.630631 -0.895080 1.883439 16 1 0 0.501154 0.884932 2.272895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376399 0.000000 3 C 2.418349 1.398588 0.000000 4 C 2.086573 2.823328 3.356023 0.000000 5 C 2.612667 2.898242 2.795962 1.385360 0.000000 6 C 2.976108 2.568314 2.008542 2.427001 1.393912 7 H 1.076187 2.140788 3.398040 2.439610 3.377113 8 H 2.112365 1.076150 2.114903 3.318990 3.570778 9 H 3.144671 3.579502 3.286279 2.110290 1.075375 10 H 3.318802 2.718877 2.425478 2.716324 2.108606 11 H 3.844448 3.297906 2.305020 3.415145 2.176976 12 H 1.074876 2.080774 2.681567 2.512184 2.779620 13 H 3.352166 2.101085 1.074993 4.206958 3.593426 14 H 2.763807 2.170435 1.073615 3.651884 2.886470 15 H 2.347832 2.838640 3.595182 1.072879 2.144631 16 H 2.620581 3.664926 4.248423 1.075116 2.107246 6 7 8 9 10 6 C 0.000000 7 H 3.867043 0.000000 8 H 3.085678 2.467025 0.000000 9 H 2.113471 3.948042 4.413279 0.000000 10 H 1.074550 4.033960 2.843777 3.030879 0.000000 11 H 1.076429 4.815403 3.848599 2.489702 1.770301 12 H 3.319839 1.784282 3.018758 2.930397 3.935361 13 H 2.484085 4.234112 2.363287 4.146721 2.585118 14 H 2.347342 3.820172 3.080543 3.008618 3.100776 15 H 2.737679 2.423977 2.969398 3.069039 2.595559 16 H 3.375622 2.729855 4.214296 2.394641 3.757299 11 12 13 14 15 11 H 0.000000 12 H 4.010786 0.000000 13 H 2.525170 3.722682 0.000000 14 H 2.357335 2.592797 1.828773 0.000000 15 H 3.803611 3.116540 4.272202 4.159040 0.000000 16 H 4.274417 2.766302 5.175835 4.378948 1.826714 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 -0.099350 1.475092 -0.261329 2 6 0 -1.172547 0.798287 0.272205 3 6 0 -1.587140 -0.431411 -0.249336 4 6 0 1.624001 0.411569 0.241431 5 6 0 1.184310 -0.800480 -0.265354 6 6 0 0.067686 -1.450677 0.257506 7 1 0 0.229717 2.411594 0.154430 8 1 0 -1.467806 1.021721 1.282649 9 1 0 1.474123 -1.054124 -1.269399 10 1 0 -0.042635 -1.438776 1.326312 11 1 0 -0.329691 -2.361038 -0.157264 12 1 0 -0.027605 1.461408 -1.333721 13 1 0 -2.361611 -0.933712 0.301570 14 1 0 -1.509250 -0.665975 -1.294114 15 1 0 1.479803 0.662753 1.274476 16 1 0 2.453199 0.881874 -0.255678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7798617 3.8257075 2.4352852 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 231.1040550647 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998346 0.003184 -0.005418 0.057147 Ang= 6.59 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=4724521. 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) = -231.607078169 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 -0.029274799 0.008261298 0.003938895 2 6 0.000232235 -0.001805877 0.007140870 3 6 0.012818286 -0.002059121 0.023025405 4 6 0.004335548 -0.001494842 -0.020262706 5 6 -0.004620527 0.003757112 -0.006764088 6 6 0.008572059 -0.015739859 -0.015701972 7 1 -0.001178548 -0.004254546 -0.002017896 8 1 0.000048247 -0.000415067 -0.000609952 9 1 0.001016716 0.001462029 0.002114223 10 1 -0.003919232 -0.002836963 -0.000128555 11 1 0.009763332 0.008878119 0.006453340 12 1 0.008000326 0.004895750 0.004622578 13 1 0.002349817 0.004489848 -0.005211127 14 1 -0.006974521 -0.001745386 -0.000289958 15 1 0.005684274 0.001616354 0.001889105 16 1 -0.006853214 -0.003008849 0.001801837 ------------------------------------------------------------------- Cartesian Forces: Max 0.029274799 RMS 0.008362964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019786599 RMS 0.004119070 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 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 0 0 Eigenvalues --- -0.07059 0.00513 0.00839 0.01837 0.01965 Eigenvalues --- 0.02233 0.02400 0.02442 0.02809 0.03194 Eigenvalues --- 0.03557 0.03741 0.05424 0.06436 0.06968 Eigenvalues --- 0.08709 0.09120 0.09940 0.10837 0.11313 Eigenvalues --- 0.12119 0.12693 0.14576 0.14987 0.15065 Eigenvalues --- 0.15949 0.19314 0.30510 0.36033 0.36038 Eigenvalues --- 0.36045 0.36059 0.36065 0.36078 0.36085 Eigenvalues --- 0.36133 0.36374 0.36435 0.44535 0.46051 Eigenvalues --- 0.47520 0.525241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D15 D29 D34 D33 1 0.27979 0.24133 0.22235 0.21400 0.21164 A16 D3 A25 D39 D42 1 0.19935 -0.19729 -0.19644 -0.19377 -0.19375 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03444 0.09873 -0.00674 -0.07059 2 R2 -0.63545 0.04063 -0.00058 0.00513 3 R3 0.00188 0.00206 0.00052 0.00839 4 R4 0.00165 0.00575 0.00083 0.01837 5 R5 -0.03335 -0.07958 -0.00092 0.01965 6 R6 0.00003 0.00348 0.00008 0.02233 7 R7 0.68114 -0.05943 0.00044 0.02400 8 R8 -0.00156 -0.00091 -0.00317 0.02442 9 R9 -0.00119 0.00173 0.00145 0.02809 10 R10 -0.03334 0.10058 -0.01243 0.03194 11 R11 -0.00116 0.00983 0.00378 0.03557 12 R12 -0.00156 0.00245 -0.00220 0.03741 13 R13 0.03146 -0.08296 0.03022 0.05424 14 R14 0.00006 0.00144 -0.00128 0.06436 15 R15 0.00166 -0.00185 0.00719 0.06968 16 R16 0.00187 -0.00200 0.00227 0.08709 17 A1 0.08254 0.17942 0.00764 0.09120 18 A2 -0.00827 -0.12970 -0.00286 0.09940 19 A3 -0.01558 -0.07403 -0.00349 0.10837 20 A4 -0.02377 0.04705 0.00834 0.11313 21 A5 0.01204 0.04772 -0.00497 0.12119 22 A6 -0.01485 -0.01477 -0.00160 0.12693 23 A7 -0.00158 0.01472 -0.00051 0.14576 24 A8 0.01143 -0.01270 0.00328 0.14987 25 A9 -0.00675 0.00378 0.00025 0.15065 26 A10 -0.06913 -0.19022 0.00091 0.15949 27 A11 -0.00274 0.04956 -0.00562 0.19314 28 A12 0.01274 0.02413 -0.00573 0.30510 29 A13 0.01281 0.05616 0.00026 0.36033 30 A14 -0.00489 -0.01400 -0.00188 0.36038 31 A15 0.01482 -0.00367 0.00211 0.36045 32 A16 -0.06661 0.19935 -0.00058 0.36059 33 A17 -0.00300 0.03693 -0.00046 0.36065 34 A18 0.00997 0.04979 -0.00047 0.36078 35 A19 0.01054 -0.05517 0.00059 0.36085 36 A20 -0.00008 -0.09718 0.00114 0.36133 37 A21 0.01410 -0.01230 0.00074 0.36374 38 A22 -0.00227 -0.00033 0.00138 0.36435 39 A23 -0.00679 -0.00531 0.00088 0.44535 40 A24 0.01231 0.00600 -0.00021 0.46051 41 A25 0.08004 -0.19644 -0.00007 0.47520 42 A26 0.01096 -0.00353 -0.00469 0.52524 43 A27 -0.02609 0.01226 0.000001000.00000 44 A28 -0.01581 0.04751 0.000001000.00000 45 A29 -0.00329 0.03410 0.000001000.00000 46 A30 -0.01598 0.03053 0.000001000.00000 47 D1 -0.07268 -0.06142 0.000001000.00000 48 D2 -0.06478 -0.04347 0.000001000.00000 49 D3 -0.06881 -0.19729 0.000001000.00000 50 D4 -0.06091 -0.17934 0.000001000.00000 51 D5 -0.00395 0.14071 0.000001000.00000 52 D6 0.00395 0.15866 0.000001000.00000 53 D7 -0.00290 -0.03400 0.000001000.00000 54 D8 -0.03364 0.03900 0.000001000.00000 55 D9 -0.08222 0.11119 0.000001000.00000 56 D10 0.08269 -0.05861 0.000001000.00000 57 D11 0.05196 0.01439 0.000001000.00000 58 D12 0.00337 0.08657 0.000001000.00000 59 D13 0.02977 0.09615 0.000001000.00000 60 D14 -0.00096 0.16915 0.000001000.00000 61 D15 -0.04955 0.24133 0.000001000.00000 62 D16 -0.05023 -0.11943 0.000001000.00000 63 D17 -0.03704 -0.08504 0.000001000.00000 64 D18 0.02438 0.07739 0.000001000.00000 65 D19 -0.06177 -0.13364 0.000001000.00000 66 D20 -0.04858 -0.09924 0.000001000.00000 67 D21 0.01284 0.06319 0.000001000.00000 68 D22 0.00353 -0.05995 0.000001000.00000 69 D23 -0.04031 0.12467 0.000001000.00000 70 D24 -0.08579 -0.01678 0.000001000.00000 71 D25 0.08826 0.09516 0.000001000.00000 72 D26 0.04441 0.27979 0.000001000.00000 73 D27 -0.00106 0.13833 0.000001000.00000 74 D28 0.04381 0.03772 0.000001000.00000 75 D29 -0.00004 0.22235 0.000001000.00000 76 D30 -0.04551 0.08089 0.000001000.00000 77 D31 0.04946 -0.07061 0.000001000.00000 78 D32 0.06161 -0.06825 0.000001000.00000 79 D33 -0.02329 0.21164 0.000001000.00000 80 D34 -0.01115 0.21400 0.000001000.00000 81 D35 0.03853 -0.18245 0.000001000.00000 82 D36 0.05067 -0.18009 0.000001000.00000 83 D37 0.07115 -0.12682 0.000001000.00000 84 D38 0.00429 0.01284 0.000001000.00000 85 D39 0.07138 -0.19377 0.000001000.00000 86 D40 0.06306 -0.12679 0.000001000.00000 87 D41 -0.00381 0.01286 0.000001000.00000 88 D42 0.06328 -0.19375 0.000001000.00000 RFO step: Lambda0=6.383865028D-04 Lambda=-1.87295478D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.04321245 RMS(Int)= 0.00143468 Iteration 2 RMS(Cart)= 0.00145975 RMS(Int)= 0.00051358 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00051358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60102 -0.00030 0.00000 0.01466 0.01488 2.61590 R2 5.62403 0.01979 0.00000 0.17562 0.17530 5.79933 R3 2.03370 -0.00007 0.00000 0.00033 0.00033 2.03403 R4 2.03122 0.00130 0.00000 -0.00075 -0.00075 2.03047 R5 2.64295 0.00088 0.00000 -0.01055 -0.01042 2.63253 R6 2.03363 0.00028 0.00000 -0.00059 -0.00059 2.03304 R7 6.34196 -0.01641 0.00000 -0.20897 -0.20896 6.13300 R8 2.03144 0.00048 0.00000 0.00121 0.00121 2.03265 R9 2.02884 -0.00093 0.00000 0.00039 0.00039 2.02922 R10 2.61795 -0.00255 0.00000 0.00861 0.00874 2.62669 R11 2.02745 -0.00070 0.00000 0.00147 0.00147 2.02891 R12 2.03167 -0.00031 0.00000 0.00113 0.00113 2.03280 R13 2.63411 0.00151 0.00000 -0.00433 -0.00412 2.63000 R14 2.03216 0.00100 0.00000 0.00016 0.00016 2.03232 R15 2.03060 0.00171 0.00000 -0.00069 -0.00069 2.02991 R16 2.03416 -0.00002 0.00000 0.00011 0.00011 2.03426 A1 1.03884 -0.00382 0.00000 -0.01648 -0.01584 1.02300 A2 2.11362 -0.00101 0.00000 -0.02142 -0.02151 2.09211 A3 2.01808 0.00508 0.00000 0.03005 0.02952 2.04760 A4 2.45117 0.00185 0.00000 0.00629 0.00576 2.45693 A5 1.72913 -0.00188 0.00000 -0.01923 -0.01879 1.71034 A6 1.95638 -0.00007 0.00000 0.01559 0.01554 1.97192 A7 2.11639 -0.00180 0.00000 -0.00806 -0.00760 2.10879 A8 2.06667 0.00171 0.00000 -0.00023 -0.00039 2.06627 A9 2.03908 0.00039 0.00000 0.01240 0.01213 2.05121 A10 0.97759 0.00591 0.00000 0.01450 0.01454 0.99213 A11 2.01894 0.00107 0.00000 0.03733 0.03627 2.05521 A12 2.13351 -0.00357 0.00000 -0.03164 -0.03205 2.10145 A13 2.39171 0.00007 0.00000 0.03028 0.02927 2.42098 A14 1.69892 -0.00025 0.00000 -0.00112 -0.00053 1.69838 A15 2.03632 -0.00064 0.00000 -0.02747 -0.02732 2.00900 A16 0.95582 0.00025 0.00000 0.02758 0.02795 0.98377 A17 1.64187 0.00162 0.00000 0.02533 0.02641 1.66828 A18 2.46583 -0.00131 0.00000 -0.00408 -0.00508 2.46076 A19 2.11111 -0.00187 0.00000 -0.01755 -0.01899 2.09212 A20 2.04695 0.00228 0.00000 0.01733 0.01741 2.06436 A21 2.03360 -0.00104 0.00000 -0.02502 -0.02534 2.00826 A22 2.12366 -0.00179 0.00000 -0.01031 -0.01024 2.11342 A23 2.05147 0.00073 0.00000 0.00646 0.00630 2.05776 A24 2.04439 0.00171 0.00000 0.00925 0.00925 2.05364 A25 1.07128 0.00101 0.00000 -0.03717 -0.03660 1.03468 A26 1.72820 -0.00100 0.00000 -0.01843 -0.01820 1.71000 A27 2.40912 0.00283 0.00000 0.02894 0.02724 2.43636 A28 2.03776 0.00345 0.00000 0.01874 0.01771 2.05547 A29 2.14800 -0.00589 0.00000 -0.03525 -0.03362 2.11438 A30 1.93342 0.00097 0.00000 0.02681 0.02628 1.95970 D1 -0.78810 0.00194 0.00000 0.01278 0.01312 -0.77498 D2 1.97362 0.00296 0.00000 0.02777 0.02826 2.00188 D3 -3.12000 0.00054 0.00000 0.00467 0.00436 -3.11564 D4 -0.35828 0.00155 0.00000 0.01966 0.01950 -0.33878 D5 0.70319 -0.00567 0.00000 -0.03934 -0.03952 0.66367 D6 -2.81827 -0.00465 0.00000 -0.02435 -0.02438 -2.84265 D7 -3.12537 0.00016 0.00000 -0.00770 -0.00818 -3.13355 D8 -1.10714 0.00455 0.00000 0.02665 0.02690 -1.08024 D9 1.25824 0.00862 0.00000 0.08793 0.08837 1.34661 D10 -1.32386 -0.00627 0.00000 -0.06226 -0.06277 -1.38663 D11 0.69436 -0.00189 0.00000 -0.02790 -0.02769 0.66668 D12 3.05975 0.00218 0.00000 0.03337 0.03378 3.09353 D13 1.15990 -0.00718 0.00000 -0.05524 -0.05589 1.10400 D14 -3.10506 -0.00280 0.00000 -0.02089 -0.02081 -3.12588 D15 -0.73968 0.00127 0.00000 0.04039 0.04066 -0.69902 D16 0.74130 0.00381 0.00000 0.01094 0.01082 0.75212 D17 3.02642 0.00368 0.00000 0.03049 0.03130 3.05772 D18 -0.58398 -0.00372 0.00000 -0.02630 -0.02607 -0.61005 D19 -2.02614 0.00252 0.00000 -0.00129 -0.00164 -2.02778 D20 0.25898 0.00240 0.00000 0.01826 0.01884 0.27782 D21 2.93177 -0.00500 0.00000 -0.03853 -0.03853 2.89324 D22 3.13450 0.00163 0.00000 0.00299 0.00354 3.13803 D23 0.94362 0.00548 0.00000 0.05789 0.05797 1.00159 D24 -1.56181 0.00680 0.00000 0.07003 0.07032 -1.49149 D25 1.52082 -0.00622 0.00000 -0.05273 -0.05285 1.46797 D26 -0.67005 -0.00237 0.00000 0.00216 0.00158 -0.66847 D27 3.10771 -0.00104 0.00000 0.01430 0.01392 3.12163 D28 -0.98125 -0.00441 0.00000 -0.03992 -0.03960 -1.02085 D29 3.11105 -0.00057 0.00000 0.01498 0.01483 3.12589 D30 0.60563 0.00076 0.00000 0.02711 0.02718 0.63281 D31 -0.71288 -0.00170 0.00000 -0.02832 -0.02803 -0.74090 D32 2.04211 0.00058 0.00000 -0.01041 -0.01014 2.03197 D33 0.52973 0.00273 0.00000 0.05058 0.05031 0.58004 D34 -2.99846 0.00501 0.00000 0.06849 0.06819 -2.93027 D35 -3.07390 0.00100 0.00000 -0.01550 -0.01583 -3.08973 D36 -0.31891 0.00328 0.00000 0.00241 0.00206 -0.31686 D37 0.78778 0.00171 0.00000 -0.01143 -0.01243 0.77535 D38 -0.70782 0.00444 0.00000 0.04314 0.04321 -0.66461 D39 3.07334 0.00644 0.00000 0.01450 0.01491 3.08826 D40 -1.96869 -0.00036 0.00000 -0.02871 -0.02967 -1.99836 D41 2.81889 0.00237 0.00000 0.02587 0.02597 2.84486 D42 0.31687 0.00437 0.00000 -0.00278 -0.00233 0.31454 Item Value Threshold Converged? Maximum Force 0.019787 0.000450 NO RMS Force 0.004119 0.000300 NO Maximum Displacement 0.173406 0.001800 NO RMS Displacement 0.043892 0.001200 NO Predicted change in Energy=-9.595572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333770 -0.213527 0.759512 2 6 0 -1.171000 -1.119203 -0.274642 3 6 0 -0.544983 -0.743143 -1.460957 4 6 0 0.558037 0.099734 1.472611 5 6 0 1.176800 0.465869 0.283018 6 6 0 1.322115 -0.443027 -0.760876 7 1 0 -1.798204 -0.527040 1.678515 8 1 0 -1.213194 -2.169626 -0.046042 9 1 0 1.228106 1.513177 0.044012 10 1 0 1.550404 -1.462034 -0.509124 11 1 0 1.757183 -0.147313 -1.700073 12 1 0 -1.570646 0.800410 0.494328 13 1 0 -0.373881 -1.505261 -2.200476 14 1 0 -0.670020 0.249734 -1.850378 15 1 0 0.656667 -0.904403 1.839646 16 1 0 0.426387 0.851252 2.230927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384275 0.000000 3 C 2.415194 1.393076 0.000000 4 C 2.045869 2.743769 3.245445 0.000000 5 C 2.644162 2.887145 2.732708 1.389983 0.000000 6 C 3.068872 2.628547 2.016491 2.422162 1.391734 7 H 1.076362 2.135150 3.387262 2.446858 3.432773 8 H 2.118910 1.075838 2.117391 3.254775 3.572980 9 H 3.171224 3.575847 3.240333 2.118421 1.075458 10 H 3.389199 2.752917 2.411107 2.711307 2.117517 11 H 3.950688 3.398629 2.390012 3.400721 2.155339 12 H 1.074477 2.106169 2.694008 2.445256 2.775793 13 H 3.369198 2.119735 1.075634 4.115343 3.529548 14 H 2.732526 2.146605 1.073819 3.545826 2.829989 15 H 2.367665 2.802984 3.516240 1.073655 2.138054 16 H 2.529223 3.565419 4.137108 1.075711 2.122731 6 7 8 9 10 6 C 0.000000 7 H 3.961575 0.000000 8 H 3.149591 2.452432 0.000000 9 H 2.117408 3.999080 4.419400 0.000000 10 H 1.074184 4.107694 2.890087 3.043307 0.000000 11 H 1.076486 4.919332 3.955845 2.465560 1.785948 12 H 3.389652 1.793378 3.039883 2.922984 3.983280 13 H 2.465196 4.246431 2.405704 4.088406 2.562306 14 H 2.373928 3.785401 3.066589 2.964437 3.107957 15 H 2.723674 2.488927 2.941596 3.065215 2.574187 16 H 3.380587 2.674632 4.122926 2.421466 3.758003 11 12 13 14 15 11 H 0.000000 12 H 4.097319 0.000000 13 H 2.576016 3.743038 0.000000 14 H 2.464052 2.571385 1.813912 0.000000 15 H 3.783376 3.110818 4.212558 4.087592 0.000000 16 H 4.268596 2.646979 5.082412 4.268604 1.813410 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 -0.272271 1.492111 -0.258958 2 6 0 -1.247275 0.667868 0.276027 3 6 0 -1.479176 -0.599898 -0.252793 4 6 0 1.495447 0.596683 0.249927 5 6 0 1.252607 -0.668014 -0.273165 6 6 0 0.259070 -1.486151 0.256417 7 1 0 -0.089688 2.459239 0.176795 8 1 0 -1.580635 0.855771 1.281507 9 1 0 1.583362 -0.869676 -1.276432 10 1 0 0.120785 -1.480072 1.321645 11 1 0 0.037407 -2.445600 -0.178493 12 1 0 -0.150305 1.483137 -1.326453 13 1 0 -2.192684 -1.229169 0.249116 14 1 0 -1.379413 -0.775392 -1.307467 15 1 0 1.359828 0.776193 1.299745 16 1 0 2.240934 1.209977 -0.224701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6297231 3.9678271 2.4549733 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 231.3723379835 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998152 -0.005218 0.003340 -0.060452 Ang= -6.97 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=4724663. 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) = -231.616602700 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.012690354 0.004062332 0.002360473 2 6 0.000726862 -0.000794482 0.002372457 3 6 0.006289341 -0.001053402 0.010938705 4 6 0.001127334 -0.001115616 -0.012109500 5 6 -0.001551760 0.000951107 -0.003047850 6 6 0.003611089 -0.006544047 -0.005340794 7 1 -0.000499316 -0.001853269 -0.001069469 8 1 0.000060883 -0.000235239 0.000007599 9 1 0.000258060 0.000856463 0.001096909 10 1 -0.002141949 -0.001603334 -0.000203303 11 1 0.003739406 0.004469432 0.003531104 12 1 0.003770943 0.002124450 0.002235483 13 1 0.000337433 0.002021864 -0.002102344 14 1 -0.002807279 -0.000722146 -0.000034172 15 1 0.003066650 0.000973461 0.000933840 16 1 -0.003297343 -0.001537574 0.000430861 ------------------------------------------------------------------- Cartesian Forces: Max 0.012690354 RMS 0.003879149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008809399 RMS 0.001898643 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0 0 0 Eigenvalues --- -0.06693 0.00462 0.00888 0.01782 0.01893 Eigenvalues --- 0.02098 0.02259 0.02413 0.02848 0.03269 Eigenvalues --- 0.03430 0.03768 0.05415 0.06872 0.06998 Eigenvalues --- 0.08583 0.08991 0.10148 0.10989 0.11482 Eigenvalues --- 0.12052 0.12610 0.14593 0.15049 0.15224 Eigenvalues --- 0.16041 0.19176 0.30783 0.36033 0.36038 Eigenvalues --- 0.36049 0.36058 0.36067 0.36078 0.36088 Eigenvalues --- 0.36147 0.36375 0.36447 0.44493 0.46050 Eigenvalues --- 0.47657 0.528171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D15 D29 D34 D33 1 0.27289 0.24089 0.22309 0.21752 0.20720 D3 A16 A25 A10 D42 1 -0.20641 0.19667 -0.19312 -0.18869 -0.18705 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03311 0.09677 -0.00164 -0.06693 2 R2 -0.64812 0.05378 0.00016 0.00462 3 R3 0.00179 0.00214 0.00047 0.00888 4 R4 0.00154 0.00564 0.00115 0.01782 5 R5 -0.03271 -0.07656 0.00055 0.01893 6 R6 0.00002 0.00345 0.00179 0.02098 7 R7 0.66967 -0.05060 0.00072 0.02259 8 R8 -0.00165 -0.00081 -0.00051 0.02413 9 R9 -0.00132 0.00149 0.00160 0.02848 10 R10 -0.03282 0.10199 -0.00427 0.03269 11 R11 -0.00132 0.00942 0.00160 0.03430 12 R12 -0.00165 0.00272 -0.00448 0.03768 13 R13 0.03206 -0.07713 -0.01387 0.05415 14 R14 0.00003 0.00153 -0.00022 0.06872 15 R15 0.00154 -0.00162 0.00376 0.06998 16 R16 0.00179 -0.00174 0.00235 0.08583 17 A1 0.07723 0.17634 -0.00319 0.08991 18 A2 -0.00522 -0.13394 0.00020 0.10148 19 A3 -0.01525 -0.06698 -0.00084 0.10989 20 A4 -0.01987 0.04891 0.00302 0.11482 21 A5 0.01066 0.05039 0.00263 0.12052 22 A6 -0.01547 -0.01059 -0.00002 0.12610 23 A7 -0.00042 0.01815 -0.00020 0.14593 24 A8 0.00965 -0.01238 -0.00124 0.15049 25 A9 -0.00786 0.00186 0.00093 0.15224 26 A10 -0.07130 -0.18869 0.00076 0.16041 27 A11 -0.00100 0.05317 -0.00199 0.19176 28 A12 0.01411 0.02940 -0.00154 0.30783 29 A13 0.01483 0.06089 0.00008 0.36033 30 A14 -0.00695 -0.02572 -0.00069 0.36038 31 A15 0.01560 -0.00053 0.00095 0.36049 32 A16 -0.07000 0.19667 -0.00022 0.36058 33 A17 -0.00637 0.05374 -0.00035 0.36067 34 A18 0.01364 0.03744 -0.00025 0.36078 35 A19 0.01271 -0.06771 0.00003 0.36088 36 A20 0.00098 -0.10033 0.00085 0.36147 37 A21 0.01524 -0.01798 0.00035 0.36375 38 A22 -0.00108 0.00451 0.00087 0.36447 39 A23 -0.00768 -0.00623 0.00058 0.44493 40 A24 0.01016 0.00481 0.00005 0.46050 41 A25 0.07630 -0.19312 0.00192 0.47657 42 A26 0.01011 -0.00654 -0.00310 0.52817 43 A27 -0.02137 0.01048 0.000001000.00000 44 A28 -0.01533 0.04478 0.000001000.00000 45 A29 -0.00232 0.03641 0.000001000.00000 46 A30 -0.01609 0.02835 0.000001000.00000 47 D1 -0.06670 -0.07222 0.000001000.00000 48 D2 -0.06407 -0.04847 0.000001000.00000 49 D3 -0.06069 -0.20641 0.000001000.00000 50 D4 -0.05806 -0.18266 0.000001000.00000 51 D5 0.00428 0.14615 0.000001000.00000 52 D6 0.00691 0.16991 0.000001000.00000 53 D7 -0.00111 -0.04866 0.000001000.00000 54 D8 -0.03682 0.03735 0.000001000.00000 55 D9 -0.08595 0.10336 0.000001000.00000 56 D10 0.08605 -0.08657 0.000001000.00000 57 D11 0.05034 -0.00057 0.000001000.00000 58 D12 0.00122 0.06545 0.000001000.00000 59 D13 0.03547 0.08887 0.000001000.00000 60 D14 -0.00023 0.17487 0.000001000.00000 61 D15 -0.04936 0.24089 0.000001000.00000 62 D16 -0.05611 -0.11486 0.000001000.00000 63 D17 -0.04639 -0.08575 0.000001000.00000 64 D18 0.01745 0.08381 0.000001000.00000 65 D19 -0.06225 -0.13550 0.000001000.00000 66 D20 -0.05252 -0.10639 0.000001000.00000 67 D21 0.01132 0.06317 0.000001000.00000 68 D22 0.00157 -0.06144 0.000001000.00000 69 D23 -0.04027 0.12177 0.000001000.00000 70 D24 -0.08733 -0.01902 0.000001000.00000 71 D25 0.08819 0.08968 0.000001000.00000 72 D26 0.04635 0.27289 0.000001000.00000 73 D27 -0.00071 0.13210 0.000001000.00000 74 D28 0.04161 0.03988 0.000001000.00000 75 D29 -0.00022 0.22309 0.000001000.00000 76 D30 -0.04729 0.08230 0.000001000.00000 77 D31 0.05592 -0.07562 0.000001000.00000 78 D32 0.06226 -0.06530 0.000001000.00000 79 D33 -0.01711 0.20720 0.000001000.00000 80 D34 -0.01076 0.21752 0.000001000.00000 81 D35 0.04686 -0.18089 0.000001000.00000 82 D36 0.05320 -0.17056 0.000001000.00000 83 D37 0.06581 -0.12923 0.000001000.00000 84 D38 -0.00421 0.02696 0.000001000.00000 85 D39 0.06184 -0.17900 0.000001000.00000 86 D40 0.06310 -0.13728 0.000001000.00000 87 D41 -0.00692 0.01891 0.000001000.00000 88 D42 0.05913 -0.18705 0.000001000.00000 RFO step: Lambda0=4.027033032D-05 Lambda=-5.15048541D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03537699 RMS(Int)= 0.00072254 Iteration 2 RMS(Cart)= 0.00064525 RMS(Int)= 0.00032226 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00032226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61590 0.00098 0.00000 0.01114 0.01130 2.62720 R2 5.79933 0.00785 0.00000 0.12358 0.12336 5.92269 R3 2.03403 -0.00016 0.00000 -0.00076 -0.00076 2.03327 R4 2.03047 0.00062 0.00000 -0.00043 -0.00043 2.03004 R5 2.63253 0.00053 0.00000 -0.00757 -0.00753 2.62500 R6 2.03304 0.00023 0.00000 0.00008 0.00008 2.03312 R7 6.13300 -0.00881 0.00000 -0.19285 -0.19280 5.94020 R8 2.03265 0.00007 0.00000 0.00044 0.00044 2.03310 R9 2.02922 -0.00033 0.00000 0.00048 0.00048 2.02970 R10 2.62669 -0.00286 0.00000 -0.00464 -0.00460 2.62209 R11 2.02891 -0.00031 0.00000 0.00108 0.00108 2.03000 R12 2.03280 -0.00037 0.00000 -0.00048 -0.00048 2.03232 R13 2.63000 -0.00109 0.00000 -0.01000 -0.00985 2.62015 R14 2.03232 0.00060 0.00000 0.00103 0.00103 2.03335 R15 2.02991 0.00102 0.00000 0.00081 0.00081 2.03073 R16 2.03426 -0.00034 0.00000 -0.00184 -0.00184 2.03242 A1 1.02300 -0.00154 0.00000 -0.01896 -0.01852 1.00448 A2 2.09211 -0.00051 0.00000 -0.00787 -0.00833 2.08378 A3 2.04760 0.00222 0.00000 0.02849 0.02772 2.07532 A4 2.45693 0.00064 0.00000 -0.00385 -0.00411 2.45282 A5 1.71034 -0.00074 0.00000 -0.01836 -0.01789 1.69245 A6 1.97192 -0.00001 0.00000 0.01341 0.01295 1.98487 A7 2.10879 -0.00030 0.00000 -0.00591 -0.00558 2.10321 A8 2.06627 0.00030 0.00000 -0.00394 -0.00404 2.06223 A9 2.05121 0.00019 0.00000 0.01148 0.01128 2.06249 A10 0.99213 0.00222 0.00000 0.01554 0.01557 1.00770 A11 2.05521 0.00063 0.00000 0.01953 0.01851 2.07372 A12 2.10145 -0.00184 0.00000 -0.03084 -0.03133 2.07013 A13 2.42098 0.00017 0.00000 0.03118 0.03061 2.45159 A14 1.69838 -0.00007 0.00000 -0.00092 -0.00048 1.69790 A15 2.00900 -0.00030 0.00000 -0.01821 -0.01856 1.99044 A16 0.98377 0.00082 0.00000 0.02382 0.02418 1.00795 A17 1.66828 0.00078 0.00000 0.02231 0.02297 1.69125 A18 2.46076 -0.00096 0.00000 -0.01358 -0.01430 2.44645 A19 2.09212 -0.00077 0.00000 -0.01227 -0.01311 2.07901 A20 2.06436 0.00048 0.00000 0.01161 0.01201 2.07637 A21 2.00826 -0.00022 0.00000 -0.01709 -0.01725 1.99101 A22 2.11342 -0.00125 0.00000 -0.01960 -0.01960 2.09382 A23 2.05776 0.00023 0.00000 0.00542 0.00535 2.06311 A24 2.05364 0.00117 0.00000 0.01240 0.01247 2.06611 A25 1.03468 0.00033 0.00000 -0.01955 -0.01935 1.01533 A26 1.71000 -0.00058 0.00000 -0.01662 -0.01651 1.69349 A27 2.43636 0.00100 0.00000 0.01299 0.01235 2.44871 A28 2.05547 0.00178 0.00000 0.01331 0.01280 2.06828 A29 2.11438 -0.00271 0.00000 -0.02689 -0.02630 2.08808 A30 1.95970 0.00065 0.00000 0.02328 0.02315 1.98285 D1 -0.77498 0.00067 0.00000 0.01108 0.01149 -0.76350 D2 2.00188 0.00129 0.00000 0.01850 0.01896 2.02084 D3 -3.11564 0.00009 0.00000 0.01731 0.01726 -3.09837 D4 -0.33878 0.00070 0.00000 0.02473 0.02474 -0.31404 D5 0.66367 -0.00275 0.00000 -0.04401 -0.04429 0.61939 D6 -2.84265 -0.00213 0.00000 -0.03660 -0.03681 -2.87946 D7 -3.13355 -0.00025 0.00000 -0.00644 -0.00656 -3.14011 D8 -1.08024 0.00214 0.00000 0.02210 0.02229 -1.05795 D9 1.34661 0.00401 0.00000 0.06117 0.06135 1.40796 D10 -1.38663 -0.00309 0.00000 -0.03926 -0.03944 -1.42607 D11 0.66668 -0.00071 0.00000 -0.01072 -0.01058 0.65609 D12 3.09353 0.00116 0.00000 0.02835 0.02847 3.12200 D13 1.10400 -0.00356 0.00000 -0.05433 -0.05458 1.04942 D14 -3.12588 -0.00118 0.00000 -0.02579 -0.02572 3.13159 D15 -0.69902 0.00069 0.00000 0.01328 0.01333 -0.68569 D16 0.75212 0.00157 0.00000 0.01435 0.01424 0.76636 D17 3.05772 0.00179 0.00000 0.04571 0.04604 3.10376 D18 -0.61005 -0.00142 0.00000 -0.02025 -0.01994 -0.62999 D19 -2.02778 0.00094 0.00000 0.01007 0.00986 -2.01792 D20 0.27782 0.00115 0.00000 0.04144 0.04166 0.31948 D21 2.89324 -0.00205 0.00000 -0.02453 -0.02432 2.86891 D22 3.13803 0.00085 0.00000 0.00694 0.00737 -3.13778 D23 1.00159 0.00262 0.00000 0.04563 0.04572 1.04731 D24 -1.49149 0.00319 0.00000 0.06238 0.06253 -1.42896 D25 1.46797 -0.00246 0.00000 -0.02435 -0.02433 1.44364 D26 -0.66847 -0.00070 0.00000 0.01435 0.01401 -0.65446 D27 3.12163 -0.00013 0.00000 0.03110 0.03083 -3.13073 D28 -1.02085 -0.00191 0.00000 -0.03401 -0.03382 -1.05467 D29 3.12589 -0.00014 0.00000 0.00469 0.00453 3.13042 D30 0.63281 0.00043 0.00000 0.02144 0.02134 0.65415 D31 -0.74090 -0.00064 0.00000 -0.01495 -0.01496 -0.75586 D32 2.03197 0.00006 0.00000 -0.01755 -0.01752 2.01445 D33 0.58004 0.00173 0.00000 0.04516 0.04496 0.62500 D34 -2.93027 0.00243 0.00000 0.04256 0.04240 -2.88787 D35 -3.08973 0.00063 0.00000 0.00372 0.00348 -3.08625 D36 -0.31686 0.00133 0.00000 0.00112 0.00092 -0.31594 D37 0.77535 0.00024 0.00000 -0.01290 -0.01346 0.76189 D38 -0.66461 0.00199 0.00000 0.02975 0.02970 -0.63491 D39 3.08826 0.00221 0.00000 0.00402 0.00418 3.09244 D40 -1.99836 -0.00027 0.00000 -0.00890 -0.00943 -2.00779 D41 2.84486 0.00149 0.00000 0.03374 0.03374 2.87860 D42 0.31454 0.00170 0.00000 0.00802 0.00821 0.32276 Item Value Threshold Converged? Maximum Force 0.008809 0.000450 NO RMS Force 0.001899 0.000300 NO Maximum Displacement 0.124013 0.001800 NO RMS Displacement 0.035335 0.001200 NO Predicted change in Energy=-2.808043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360335 -0.202566 0.775236 2 6 0 -1.169875 -1.117952 -0.253647 3 6 0 -0.522421 -0.739811 -1.423001 4 6 0 0.533818 0.082706 1.421101 5 6 0 1.178318 0.464320 0.253075 6 6 0 1.353581 -0.452247 -0.772416 7 1 0 -1.828231 -0.524911 1.688943 8 1 0 -1.218378 -2.166153 -0.016066 9 1 0 1.220513 1.512739 0.014713 10 1 0 1.557449 -1.475750 -0.516145 11 1 0 1.813077 -0.138977 -1.692987 12 1 0 -1.557915 0.823809 0.527178 13 1 0 -0.358338 -1.479093 -2.187220 14 1 0 -0.681896 0.252709 -1.801294 15 1 0 0.679870 -0.912789 1.797428 16 1 0 0.360763 0.819565 2.185102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390254 0.000000 3 C 2.413084 1.389092 0.000000 4 C 2.021469 2.673748 3.143420 0.000000 5 C 2.676219 2.876519 2.674261 1.387550 0.000000 6 C 3.134153 2.660849 2.006324 2.402021 1.386523 7 H 1.075962 2.135131 3.381644 2.453613 3.475577 8 H 2.121789 1.075882 2.120913 3.192649 3.568751 9 H 3.190838 3.564619 3.190426 2.120017 1.076002 10 H 3.435423 2.763191 2.385342 2.688778 2.121158 11 H 4.020785 3.453708 2.426611 3.373898 2.134021 12 H 1.074251 2.128544 2.705615 2.392421 2.773326 13 H 3.377819 2.127844 1.075868 4.031766 3.477528 14 H 2.702972 2.124158 1.074073 3.448288 2.779498 15 H 2.389923 2.769577 3.441887 1.074227 2.128357 16 H 2.448398 3.470493 4.028656 1.075457 2.127751 6 7 8 9 10 6 C 0.000000 7 H 4.023370 0.000000 8 H 3.181905 2.443902 0.000000 9 H 2.120955 4.031118 4.413999 0.000000 10 H 1.074615 4.150824 2.903783 3.053917 0.000000 11 H 1.075511 4.984528 4.013879 2.448579 1.799240 12 H 3.434251 1.800504 3.057822 2.908077 4.010236 13 H 2.446783 4.253903 2.434262 4.036376 2.542193 14 H 2.387199 3.755068 3.053808 2.916285 3.107064 15 H 2.696309 2.540235 2.909129 3.058358 2.537654 16 H 3.368992 2.616388 4.031544 2.435210 3.741292 11 12 13 14 15 11 H 0.000000 12 H 4.149660 0.000000 13 H 2.599080 3.756368 0.000000 14 H 2.527853 2.552518 1.803542 0.000000 15 H 3.750458 3.104350 4.156440 4.020397 0.000000 16 H 4.250599 2.535755 4.991806 4.159304 1.803656 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 -0.908275 1.256699 -0.258384 2 6 0 -1.406267 0.074756 0.278106 3 6 0 -1.036415 -1.152980 -0.256170 4 6 0 1.042743 1.147567 0.259262 5 6 0 1.411785 -0.077116 -0.278560 6 6 0 0.901094 -1.250271 0.255618 7 1 0 -1.174807 2.195653 0.194407 8 1 0 -1.793082 0.096147 1.281819 9 1 0 1.792966 -0.096681 -1.284591 10 1 0 0.749197 -1.306516 1.317956 11 1 0 1.154712 -2.193899 -0.193790 12 1 0 -0.747359 1.318414 -1.318720 13 1 0 -1.410086 -2.051731 0.202207 14 1 0 -0.893934 -1.229892 -1.317969 15 1 0 0.886825 1.227403 1.319111 16 1 0 1.407582 2.049168 -0.199667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6024656 4.0523128 2.4833067 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 232.1104599889 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974909 -0.004835 0.002079 -0.222541 Ang= -25.72 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=4724649. 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) = -231.619217693 A.U. after 12 cycles NFock= 12 Conv=0.96D-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 -0.000487758 -0.001430656 -0.002137760 2 6 -0.002382924 0.000735828 0.003583109 3 6 0.000732895 0.000285391 0.000589319 4 6 0.000457510 0.001332389 0.001016772 5 6 -0.001785038 0.002204115 0.001729739 6 6 0.000610158 -0.003701883 -0.004662369 7 1 -0.000161359 -0.000605016 -0.000386994 8 1 -0.000107816 -0.000007658 0.000036580 9 1 0.000410552 -0.000114154 0.000164494 10 1 0.000128077 -0.000044699 -0.000318495 11 1 0.001484347 0.000885712 0.000599201 12 1 0.000033890 -0.000034087 -0.000183338 13 1 0.000021010 0.000255048 -0.000369297 14 1 0.000228718 0.000092658 -0.000547303 15 1 0.000366076 0.000283757 0.000087958 16 1 0.000451663 -0.000136746 0.000798385 ------------------------------------------------------------------- Cartesian Forces: Max 0.004662369 RMS 0.001312271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004627232 RMS 0.000831676 Search for a saddle point. Step number 29 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 21 22 23 24 25 26 28 29 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 0 0 0 0 Eigenvalues --- -0.06603 0.00355 0.00705 0.01745 0.01820 Eigenvalues --- 0.01972 0.02270 0.02543 0.02679 0.03329 Eigenvalues --- 0.03331 0.03675 0.05296 0.06887 0.06991 Eigenvalues --- 0.08507 0.08852 0.10052 0.10989 0.11663 Eigenvalues --- 0.12020 0.12582 0.14969 0.15022 0.16110 Eigenvalues --- 0.16305 0.19224 0.30684 0.36034 0.36040 Eigenvalues --- 0.36052 0.36062 0.36074 0.36084 0.36089 Eigenvalues --- 0.36148 0.36375 0.36459 0.44432 0.46001 Eigenvalues --- 0.49292 0.532451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D15 D3 D34 D29 1 0.25476 0.24284 -0.22231 0.20791 0.20786 D14 A10 D6 A16 D33 1 0.20765 -0.19740 0.19690 0.19676 0.18954 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03259 0.12114 -0.00186 -0.06603 2 R2 -0.65795 0.02160 0.00005 0.00355 3 R3 0.00173 0.00392 0.00021 0.00705 4 R4 0.00144 0.00679 -0.00042 0.01745 5 R5 -0.03221 -0.07572 -0.00045 0.01820 6 R6 0.00000 0.00341 0.00010 0.01972 7 R7 0.65939 -0.02307 0.00017 0.02270 8 R8 -0.00172 -0.00013 0.00053 0.02543 9 R9 -0.00142 -0.00231 0.00016 0.02679 10 R10 -0.03238 0.09536 0.00042 0.03329 11 R11 -0.00142 0.01103 0.00053 0.03331 12 R12 -0.00172 0.00055 -0.00026 0.03675 13 R13 0.03206 -0.09805 -0.00114 0.05296 14 R14 0.00000 0.00239 0.00081 0.06887 15 R15 0.00144 -0.00291 0.00010 0.06991 16 R16 0.00173 -0.00306 -0.00035 0.08507 17 A1 0.07334 0.16955 -0.00055 0.08852 18 A2 -0.00212 -0.12646 0.00050 0.10052 19 A3 -0.01418 -0.06115 -0.00096 0.10989 20 A4 -0.01756 0.04624 0.00104 0.11663 21 A5 0.00885 0.06795 -0.00023 0.12020 22 A6 -0.01562 -0.01324 -0.00044 0.12582 23 A7 -0.00011 0.01595 -0.00062 0.14969 24 A8 0.00859 -0.00022 -0.00009 0.15022 25 A9 -0.00838 -0.00357 0.00170 0.16110 26 A10 -0.07309 -0.19740 0.00206 0.16305 27 A11 0.00221 0.06978 -0.00164 0.19224 28 A12 0.01491 0.02441 -0.00110 0.30684 29 A13 0.01690 0.04269 0.00005 0.36034 30 A14 -0.00947 -0.02035 0.00009 0.36040 31 A15 0.01584 0.00555 0.00016 0.36052 32 A16 -0.07310 0.19676 0.00015 0.36062 33 A17 -0.00897 0.05117 -0.00025 0.36074 34 A18 0.01754 0.04067 0.00022 0.36084 35 A19 0.01415 -0.07537 0.00036 0.36089 36 A20 0.00163 -0.10047 -0.00020 0.36148 37 A21 0.01577 -0.01984 -0.00008 0.36375 38 A22 0.00008 -0.01139 -0.00024 0.36459 39 A23 -0.00897 0.00903 -0.00001 0.44432 40 A24 0.00895 0.00796 0.00011 0.46001 41 A25 0.07367 -0.18242 -0.00586 0.49292 42 A26 0.00951 -0.00804 -0.00225 0.53245 43 A27 -0.01837 -0.00183 0.000001000.00000 44 A28 -0.01470 0.03882 0.000001000.00000 45 A29 -0.00178 0.04848 0.000001000.00000 46 A30 -0.01601 0.02381 0.000001000.00000 47 D1 -0.06236 -0.09487 0.000001000.00000 48 D2 -0.06371 -0.05784 0.000001000.00000 49 D3 -0.05460 -0.22231 0.000001000.00000 50 D4 -0.05595 -0.18528 0.000001000.00000 51 D5 0.01050 0.15987 0.000001000.00000 52 D6 0.00915 0.19690 0.000001000.00000 53 D7 -0.00054 -0.03868 0.000001000.00000 54 D8 -0.03946 0.05060 0.000001000.00000 55 D9 -0.08790 0.08579 0.000001000.00000 56 D10 0.08746 -0.07531 0.000001000.00000 57 D11 0.04854 0.01397 0.000001000.00000 58 D12 0.00010 0.04916 0.000001000.00000 59 D13 0.03896 0.11836 0.000001000.00000 60 D14 0.00004 0.20765 0.000001000.00000 61 D15 -0.04840 0.24284 0.000001000.00000 62 D16 -0.06138 -0.08602 0.000001000.00000 63 D17 -0.05337 -0.09004 0.000001000.00000 64 D18 0.01107 0.09087 0.000001000.00000 65 D19 -0.06342 -0.12373 0.000001000.00000 66 D20 -0.05541 -0.12775 0.000001000.00000 67 D21 0.00903 0.05316 0.000001000.00000 68 D22 0.00009 -0.04511 0.000001000.00000 69 D23 -0.03948 0.12413 0.000001000.00000 70 D24 -0.08759 -0.00712 0.000001000.00000 71 D25 0.08777 0.08552 0.000001000.00000 72 D26 0.04820 0.25476 0.000001000.00000 73 D27 0.00009 0.12350 0.000001000.00000 74 D28 0.03940 0.03863 0.000001000.00000 75 D29 -0.00017 0.20786 0.000001000.00000 76 D30 -0.04828 0.07661 0.000001000.00000 77 D31 0.06204 -0.07245 0.000001000.00000 78 D32 0.06412 -0.05408 0.000001000.00000 79 D33 -0.01117 0.18954 0.000001000.00000 80 D34 -0.00909 0.20791 0.000001000.00000 81 D35 0.05367 -0.18791 0.000001000.00000 82 D36 0.05575 -0.16955 0.000001000.00000 83 D37 0.06188 -0.11677 0.000001000.00000 84 D38 -0.01028 0.04272 0.000001000.00000 85 D39 0.05491 -0.16985 0.000001000.00000 86 D40 0.06356 -0.13538 0.000001000.00000 87 D41 -0.00860 0.02411 0.000001000.00000 88 D42 0.05659 -0.18846 0.000001000.00000 RFO step: Lambda0=5.239733580D-05 Lambda=-2.62438851D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00849683 RMS(Int)= 0.00006322 Iteration 2 RMS(Cart)= 0.00006293 RMS(Int)= 0.00002749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62720 -0.00463 0.00000 -0.00260 -0.00260 2.62460 R2 5.92269 0.00216 0.00000 0.02212 0.02212 5.94481 R3 2.03327 -0.00008 0.00000 -0.00001 -0.00001 2.03327 R4 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R5 2.62500 0.00051 0.00000 0.00017 0.00018 2.62519 R6 2.03312 0.00002 0.00000 -0.00001 -0.00001 2.03311 R7 5.94020 0.00123 0.00000 0.00773 0.00772 5.94792 R8 2.03310 0.00009 0.00000 0.00011 0.00011 2.03320 R9 2.02970 0.00024 0.00000 0.00052 0.00052 2.03022 R10 2.62209 0.00020 0.00000 0.00346 0.00347 2.62556 R11 2.03000 -0.00018 0.00000 -0.00010 -0.00010 2.02989 R12 2.03232 0.00040 0.00000 0.00107 0.00107 2.03338 R13 2.62015 0.00409 0.00000 0.00562 0.00562 2.62577 R14 2.03335 -0.00013 0.00000 -0.00023 -0.00023 2.03311 R15 2.03073 -0.00001 0.00000 -0.00056 -0.00056 2.03017 R16 2.03242 0.00038 0.00000 0.00087 0.00087 2.03329 A1 1.00448 0.00014 0.00000 0.00325 0.00327 1.00775 A2 2.08378 -0.00042 0.00000 -0.00684 -0.00686 2.07693 A3 2.07532 0.00017 0.00000 -0.00036 -0.00039 2.07493 A4 2.45282 0.00040 0.00000 -0.00091 -0.00092 2.45190 A5 1.69245 -0.00043 0.00000 0.00343 0.00342 1.69587 A6 1.98487 0.00021 0.00000 0.00208 0.00206 1.98693 A7 2.10321 -0.00068 0.00000 -0.00054 -0.00053 2.10268 A8 2.06223 0.00030 0.00000 0.00030 0.00029 2.06252 A9 2.06249 0.00026 0.00000 0.00104 0.00103 2.06353 A10 1.00770 0.00153 0.00000 0.00083 0.00084 1.00854 A11 2.07372 -0.00094 0.00000 0.00436 0.00432 2.07804 A12 2.07013 0.00050 0.00000 0.00412 0.00411 2.07424 A13 2.45159 -0.00003 0.00000 0.00530 0.00529 2.45688 A14 1.69790 -0.00027 0.00000 -0.00710 -0.00709 1.69081 A15 1.99044 -0.00001 0.00000 -0.00378 -0.00380 1.98665 A16 1.00795 -0.00068 0.00000 -0.00068 -0.00063 1.00732 A17 1.69125 0.00011 0.00000 0.00707 0.00703 1.69828 A18 2.44645 0.00064 0.00000 0.00380 0.00380 2.45025 A19 2.07901 -0.00037 0.00000 -0.00376 -0.00380 2.07521 A20 2.07637 0.00072 0.00000 -0.00110 -0.00112 2.07525 A21 1.99101 -0.00047 0.00000 -0.00343 -0.00350 1.98751 A22 2.09382 0.00087 0.00000 0.01031 0.01027 2.10409 A23 2.06311 -0.00022 0.00000 -0.00160 -0.00163 2.06149 A24 2.06611 -0.00044 0.00000 -0.00354 -0.00360 2.06251 A25 1.01533 0.00067 0.00000 -0.00647 -0.00642 1.00891 A26 1.69349 0.00005 0.00000 -0.00166 -0.00163 1.69186 A27 2.44871 0.00027 0.00000 0.00754 0.00742 2.45613 A28 2.06828 0.00033 0.00000 0.00630 0.00627 2.07454 A29 2.08808 -0.00073 0.00000 -0.00982 -0.00971 2.07836 A30 1.98285 -0.00011 0.00000 0.00308 0.00302 1.98587 D1 -0.76350 0.00093 0.00000 -0.00058 -0.00058 -0.76408 D2 2.02084 0.00058 0.00000 0.00214 0.00213 2.02297 D3 -3.09837 0.00029 0.00000 -0.00237 -0.00237 -3.10075 D4 -0.31404 -0.00006 0.00000 0.00034 0.00035 -0.31369 D5 0.61939 0.00032 0.00000 0.00660 0.00660 0.62599 D6 -2.87946 -0.00003 0.00000 0.00932 0.00932 -2.87014 D7 -3.14011 0.00025 0.00000 -0.00390 -0.00393 3.13914 D8 -1.05795 0.00047 0.00000 0.00603 0.00601 -1.05193 D9 1.40796 0.00080 0.00000 0.02252 0.02254 1.43050 D10 -1.42607 -0.00047 0.00000 -0.01101 -0.01103 -1.43710 D11 0.65609 -0.00025 0.00000 -0.00108 -0.00109 0.65501 D12 3.12200 0.00008 0.00000 0.01541 0.01544 3.13744 D13 1.04942 -0.00021 0.00000 -0.00046 -0.00049 1.04893 D14 3.13159 0.00002 0.00000 0.00947 0.00946 3.14105 D15 -0.68569 0.00034 0.00000 0.02596 0.02599 -0.65970 D16 0.76636 -0.00028 0.00000 -0.00526 -0.00527 0.76109 D17 3.10376 0.00025 0.00000 -0.00032 -0.00031 3.10345 D18 -0.62999 -0.00055 0.00000 0.00685 0.00686 -0.62313 D19 -2.01792 0.00006 0.00000 -0.00783 -0.00784 -2.02576 D20 0.31948 0.00058 0.00000 -0.00289 -0.00288 0.31659 D21 2.86891 -0.00022 0.00000 0.00428 0.00429 2.87320 D22 -3.13778 -0.00033 0.00000 -0.00860 -0.00861 3.13679 D23 1.04731 0.00003 0.00000 0.00043 0.00043 1.04774 D24 -1.42896 -0.00022 0.00000 -0.01295 -0.01296 -1.44192 D25 1.44364 -0.00054 0.00000 -0.01417 -0.01418 1.42946 D26 -0.65446 -0.00018 0.00000 -0.00513 -0.00514 -0.65960 D27 -3.13073 -0.00043 0.00000 -0.01852 -0.01852 3.13393 D28 -1.05467 0.00013 0.00000 0.00080 0.00079 -1.05387 D29 3.13042 0.00050 0.00000 0.00984 0.00984 3.14026 D30 0.65415 0.00025 0.00000 -0.00354 -0.00355 0.65060 D31 -0.75586 -0.00008 0.00000 -0.00739 -0.00737 -0.76323 D32 2.01445 0.00045 0.00000 0.00712 0.00716 2.02161 D33 0.62500 -0.00012 0.00000 0.00463 0.00463 0.62963 D34 -2.88787 0.00041 0.00000 0.01915 0.01915 -2.86872 D35 -3.08625 -0.00048 0.00000 -0.01220 -0.01219 -3.09843 D36 -0.31594 0.00004 0.00000 0.00232 0.00234 -0.31360 D37 0.76189 0.00044 0.00000 -0.00113 -0.00114 0.76075 D38 -0.63491 0.00017 0.00000 0.00995 0.00998 -0.62493 D39 3.09244 0.00112 0.00000 0.00971 0.00973 3.10217 D40 -2.00779 -0.00014 0.00000 -0.01608 -0.01609 -2.02388 D41 2.87860 -0.00041 0.00000 -0.00501 -0.00497 2.87362 D42 0.32276 0.00054 0.00000 -0.00525 -0.00522 0.31754 Item Value Threshold Converged? Maximum Force 0.004627 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.039940 0.001800 NO RMS Displacement 0.008519 0.001200 NO Predicted change in Energy=-1.056714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361850 -0.206466 0.777018 2 6 0 -1.176016 -1.120225 -0.252298 3 6 0 -0.530477 -0.741476 -1.422629 4 6 0 0.529487 0.088647 1.422393 5 6 0 1.177063 0.461937 0.251197 6 6 0 1.362378 -0.454706 -0.776483 7 1 0 -1.830858 -0.535090 1.687911 8 1 0 -1.228639 -2.168629 -0.016516 9 1 0 1.229838 1.509765 0.012901 10 1 0 1.561101 -1.480540 -0.526817 11 1 0 1.834212 -0.130636 -1.687559 12 1 0 -1.563929 0.819302 0.530111 13 1 0 -0.367211 -1.476779 -2.190930 14 1 0 -0.681233 0.253413 -1.799051 15 1 0 0.681469 -0.903037 1.806209 16 1 0 0.364665 0.830118 2.184543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388878 0.000000 3 C 2.411611 1.389189 0.000000 4 C 2.020088 2.678563 3.147504 0.000000 5 C 2.677560 2.879883 2.676863 1.389388 0.000000 6 C 3.145855 2.676028 2.020555 2.413295 1.389498 7 H 1.075959 2.129697 3.377728 2.455764 3.479339 8 H 2.120737 1.075877 2.121638 3.202617 3.574766 9 H 3.200963 3.574257 3.198053 2.120551 1.075878 10 H 3.444836 2.774347 2.392362 2.706657 2.127442 11 H 4.036670 3.478611 2.456638 3.379674 2.131142 12 H 1.074243 2.127065 2.705040 2.390066 2.778226 13 H 3.378124 2.130632 1.075924 4.038654 3.479567 14 H 2.703860 2.127002 1.074349 3.445387 2.774935 15 H 2.391568 2.781165 3.452581 1.074174 2.127635 16 H 2.456926 3.480766 4.035205 1.076020 2.129173 6 7 8 9 10 6 C 0.000000 7 H 4.034409 0.000000 8 H 3.198194 2.436429 0.000000 9 H 2.121283 4.044125 4.424427 0.000000 10 H 1.074318 4.159842 2.918308 3.056625 0.000000 11 H 1.075969 4.999012 4.040650 2.438801 1.801154 12 H 3.448704 1.801702 3.055970 2.923932 4.021466 13 H 2.456983 4.251406 2.439014 4.040654 2.547091 14 H 2.392367 3.755299 3.056693 2.917838 3.106966 15 H 2.708309 2.541883 2.927894 3.055859 2.559350 16 H 3.378444 2.632633 4.046697 2.434435 3.757935 11 12 13 14 15 11 H 0.000000 12 H 4.167470 0.000000 13 H 2.629020 3.756087 0.000000 14 H 2.547035 2.554286 1.801595 0.000000 15 H 3.759234 3.104303 4.172054 4.023958 0.000000 16 H 4.251564 2.541012 5.000218 4.158787 1.802034 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 -0.966964 1.213970 -0.254709 2 6 0 -1.412900 0.011123 0.277534 3 6 0 -0.987138 -1.197553 -0.258820 4 6 0 0.987822 1.198855 0.254544 5 6 0 1.413069 -0.012527 -0.276604 6 6 0 0.965969 -1.214338 0.258611 7 1 0 -1.281731 2.135468 0.202948 8 1 0 -1.805215 0.013310 1.279331 9 1 0 1.804665 -0.017181 -1.278674 10 1 0 0.808977 -1.283199 1.319164 11 1 0 1.281441 -2.138003 -0.194191 12 1 0 -0.812285 1.286509 -1.315280 13 1 0 -1.318752 -2.115766 0.193430 14 1 0 -0.831300 -1.267703 -1.319489 15 1 0 0.836165 1.276004 1.315156 16 1 0 1.318894 2.113381 -0.205732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908992 4.0332522 2.4711962 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 231.7564756995 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 -0.000198 0.000117 -0.023244 Ang= -2.66 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=4724635. 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) = -231.619319165 A.U. after 12 cycles NFock= 12 Conv=0.96D-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 -0.000065476 0.000394351 0.000331651 2 6 0.000137917 -0.000207825 -0.000072919 3 6 0.000084515 0.000137013 -0.000013613 4 6 0.000205192 -0.000079014 -0.000189825 5 6 -0.000225956 0.000018668 -0.000295201 6 6 -0.000017087 -0.000127779 0.000224913 7 1 -0.000105483 0.000050547 -0.000011984 8 1 0.000030378 -0.000001254 -0.000092421 9 1 0.000068586 -0.000003092 -0.000069959 10 1 0.000008540 0.000044661 0.000012826 11 1 0.000031555 0.000144185 0.000063761 12 1 -0.000112751 -0.000031037 -0.000014617 13 1 -0.000019996 -0.000058957 0.000004517 14 1 -0.000009599 -0.000099532 -0.000026310 15 1 -0.000011257 -0.000035300 0.000032593 16 1 0.000000921 -0.000145634 0.000116587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394351 RMS 0.000127496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448030 RMS 0.000087170 Search for a saddle point. Step number 30 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 21 22 23 24 25 26 28 29 30 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 0 0 0 0 0 Eigenvalues --- -0.06013 0.00266 0.00776 0.01762 0.01902 Eigenvalues --- 0.02262 0.02450 0.02558 0.02834 0.03170 Eigenvalues --- 0.03290 0.03611 0.05204 0.06850 0.06952 Eigenvalues --- 0.08483 0.08875 0.10045 0.10938 0.11703 Eigenvalues --- 0.12021 0.12603 0.14961 0.15103 0.16340 Eigenvalues --- 0.16531 0.19027 0.30732 0.36034 0.36042 Eigenvalues --- 0.36052 0.36062 0.36076 0.36091 0.36095 Eigenvalues --- 0.36151 0.36376 0.36465 0.44458 0.45987 Eigenvalues --- 0.49692 0.535541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D15 D26 D3 D14 D34 1 0.25986 0.23859 -0.23248 0.20687 0.20199 D6 D4 D29 A10 A16 1 0.20096 -0.20047 0.20037 -0.19357 0.19281 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03252 0.11568 0.00004 -0.06013 2 R2 -0.65872 0.03023 0.00007 0.00266 3 R3 0.00172 0.00428 0.00003 0.00776 4 R4 0.00143 0.00623 0.00000 0.01762 5 R5 -0.03264 -0.07274 -0.00004 0.01902 6 R6 0.00000 0.00274 0.00003 0.02262 7 R7 0.65894 -0.03633 0.00009 0.02450 8 R8 -0.00172 0.00053 -0.00008 0.02558 9 R9 -0.00143 -0.00244 -0.00014 0.02834 10 R10 -0.03245 0.10022 0.00011 0.03170 11 R11 -0.00143 0.01134 0.00002 0.03290 12 R12 -0.00172 0.00112 -0.00005 0.03611 13 R13 0.03259 -0.09128 -0.00009 0.05204 14 R14 0.00000 0.00232 -0.00007 0.06850 15 R15 0.00143 -0.00327 -0.00002 0.06952 16 R16 0.00172 -0.00192 0.00005 0.08483 17 A1 0.07338 0.16546 -0.00002 0.08875 18 A2 -0.00235 -0.13085 0.00007 0.10045 19 A3 -0.01447 -0.06866 -0.00003 0.10938 20 A4 -0.01710 0.05728 0.00001 0.11703 21 A5 0.00895 0.07235 -0.00003 0.12021 22 A6 -0.01570 -0.01627 0.00005 0.12603 23 A7 0.00005 0.01484 0.00005 0.14961 24 A8 0.00844 0.00286 0.00004 0.15103 25 A9 -0.00849 -0.00702 -0.00001 0.16340 26 A10 -0.07332 -0.19357 -0.00027 0.16531 27 A11 0.00260 0.07029 -0.00036 0.19027 28 A12 0.01430 0.02603 -0.00020 0.30732 29 A13 0.01708 0.03790 -0.00001 0.36034 30 A14 -0.00886 -0.01772 -0.00003 0.36042 31 A15 0.01567 0.00376 -0.00002 0.36052 32 A16 -0.07333 0.19281 -0.00001 0.36062 33 A17 -0.00895 0.05358 0.00001 0.36076 34 A18 0.01694 0.04232 0.00001 0.36091 35 A19 0.01467 -0.07225 -0.00008 0.36095 36 A20 0.00222 -0.10046 -0.00004 0.36151 37 A21 0.01571 -0.02630 0.00003 0.36376 38 A22 -0.00005 -0.00996 0.00002 0.36465 39 A23 -0.00852 0.01092 -0.00007 0.44458 40 A24 0.00859 0.00452 0.00004 0.45987 41 A25 0.07336 -0.18153 0.00055 0.49692 42 A26 0.00882 0.00030 0.00011 0.53554 43 A27 -0.01709 -0.00175 0.000001000.00000 44 A28 -0.01439 0.03614 0.000001000.00000 45 A29 -0.00253 0.04314 0.000001000.00000 46 A30 -0.01567 0.02332 0.000001000.00000 47 D1 -0.06171 -0.09247 0.000001000.00000 48 D2 -0.06338 -0.06046 0.000001000.00000 49 D3 -0.05400 -0.23248 0.000001000.00000 50 D4 -0.05566 -0.20047 0.000001000.00000 51 D5 0.01084 0.16895 0.000001000.00000 52 D6 0.00917 0.20096 0.000001000.00000 53 D7 0.00019 -0.04224 0.000001000.00000 54 D8 -0.03913 0.04117 0.000001000.00000 55 D9 -0.08777 0.09416 0.000001000.00000 56 D10 0.08783 -0.09573 0.000001000.00000 57 D11 0.04852 -0.01232 0.000001000.00000 58 D12 -0.00012 0.04067 0.000001000.00000 59 D13 0.03930 0.12346 0.000001000.00000 60 D14 -0.00001 0.20687 0.000001000.00000 61 D15 -0.04866 0.25986 0.000001000.00000 62 D16 -0.06162 -0.08667 0.000001000.00000 63 D17 -0.05403 -0.09668 0.000001000.00000 64 D18 0.01094 0.08841 0.000001000.00000 65 D19 -0.06332 -0.12066 0.000001000.00000 66 D20 -0.05572 -0.13067 0.000001000.00000 67 D21 0.00924 0.05442 0.000001000.00000 68 D22 -0.00021 -0.04869 0.000001000.00000 69 D23 -0.03930 0.11422 0.000001000.00000 70 D24 -0.08780 -0.01474 0.000001000.00000 71 D25 0.08778 0.07568 0.000001000.00000 72 D26 0.04869 0.23859 0.000001000.00000 73 D27 0.00019 0.10963 0.000001000.00000 74 D28 0.03917 0.03747 0.000001000.00000 75 D29 0.00008 0.20037 0.000001000.00000 76 D30 -0.04842 0.07141 0.000001000.00000 77 D31 0.06152 -0.07271 0.000001000.00000 78 D32 0.06330 -0.05458 0.000001000.00000 79 D33 -0.01101 0.18386 0.000001000.00000 80 D34 -0.00923 0.20199 0.000001000.00000 81 D35 0.05374 -0.18865 0.000001000.00000 82 D36 0.05552 -0.17052 0.000001000.00000 83 D37 0.06162 -0.11786 0.000001000.00000 84 D38 -0.01088 0.03181 0.000001000.00000 85 D39 0.05411 -0.16426 0.000001000.00000 86 D40 0.06325 -0.13727 0.000001000.00000 87 D41 -0.00924 0.01239 0.000001000.00000 88 D42 0.05574 -0.18368 0.000001000.00000 RFO step: Lambda0=3.004677387D-08 Lambda=-6.33561744D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00423527 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62460 0.00045 0.00000 0.00012 0.00012 2.62472 R2 5.94481 0.00006 0.00000 0.00227 0.00227 5.94707 R3 2.03327 0.00002 0.00000 -0.00008 -0.00008 2.03319 R4 2.03003 -0.00001 0.00000 0.00002 0.00002 2.03004 R5 2.62519 0.00010 0.00000 -0.00012 -0.00011 2.62507 R6 2.03311 -0.00002 0.00000 -0.00002 -0.00002 2.03310 R7 5.94792 -0.00009 0.00000 -0.00039 -0.00039 5.94753 R8 2.03320 0.00003 0.00000 0.00007 0.00007 2.03327 R9 2.03022 -0.00008 0.00000 -0.00015 -0.00015 2.03007 R10 2.62556 -0.00001 0.00000 -0.00069 -0.00069 2.62487 R11 2.02989 0.00004 0.00000 0.00004 0.00004 2.02993 R12 2.03338 -0.00002 0.00000 -0.00012 -0.00012 2.03326 R13 2.62577 -0.00035 0.00000 -0.00057 -0.00057 2.62520 R14 2.03311 0.00002 0.00000 -0.00004 -0.00004 2.03308 R15 2.03017 -0.00004 0.00000 -0.00010 -0.00010 2.03007 R16 2.03329 0.00000 0.00000 -0.00006 -0.00006 2.03322 A1 1.00775 -0.00014 0.00000 0.00030 0.00030 1.00805 A2 2.07693 0.00009 0.00000 0.00140 0.00140 2.07833 A3 2.07493 -0.00002 0.00000 0.00068 0.00068 2.07561 A4 2.45190 0.00005 0.00000 0.00190 0.00189 2.45379 A5 1.69587 0.00009 0.00000 -0.00392 -0.00392 1.69195 A6 1.98693 -0.00009 0.00000 0.00000 -0.00001 1.98692 A7 2.10268 -0.00001 0.00000 0.00034 0.00034 2.10302 A8 2.06252 0.00011 0.00000 -0.00015 -0.00015 2.06237 A9 2.06353 -0.00008 0.00000 -0.00051 -0.00051 2.06302 A10 1.00854 0.00003 0.00000 -0.00081 -0.00081 1.00773 A11 2.07804 -0.00001 0.00000 -0.00098 -0.00099 2.07706 A12 2.07424 -0.00001 0.00000 0.00043 0.00043 2.07467 A13 2.45688 -0.00009 0.00000 -0.00385 -0.00385 2.45303 A14 1.69081 0.00009 0.00000 0.00442 0.00442 1.69523 A15 1.98665 -0.00001 0.00000 0.00011 0.00012 1.98676 A16 1.00732 -0.00006 0.00000 0.00073 0.00073 1.00805 A17 1.69828 0.00001 0.00000 -0.00610 -0.00609 1.69218 A18 2.45025 0.00007 0.00000 0.00485 0.00484 2.45509 A19 2.07521 0.00002 0.00000 -0.00001 -0.00002 2.07519 A20 2.07525 0.00006 0.00000 0.00174 0.00173 2.07697 A21 1.98751 -0.00008 0.00000 -0.00030 -0.00030 1.98721 A22 2.10409 -0.00015 0.00000 -0.00052 -0.00051 2.10358 A23 2.06149 0.00017 0.00000 0.00076 0.00076 2.06225 A24 2.06251 0.00000 0.00000 0.00027 0.00027 2.06278 A25 1.00891 0.00007 0.00000 -0.00107 -0.00107 1.00784 A26 1.69186 0.00003 0.00000 0.00319 0.00319 1.69505 A27 2.45613 -0.00007 0.00000 -0.00301 -0.00301 2.45312 A28 2.07454 0.00001 0.00000 -0.00002 -0.00002 2.07452 A29 2.07836 -0.00009 0.00000 -0.00108 -0.00108 2.07728 A30 1.98587 0.00005 0.00000 0.00082 0.00082 1.98670 D1 -0.76408 -0.00006 0.00000 0.00110 0.00109 -0.76299 D2 2.02297 -0.00001 0.00000 -0.00002 -0.00002 2.02295 D3 -3.10075 -0.00007 0.00000 -0.00074 -0.00074 -3.10148 D4 -0.31369 -0.00002 0.00000 -0.00185 -0.00185 -0.31554 D5 0.62599 -0.00002 0.00000 -0.00455 -0.00455 0.62144 D6 -2.87014 0.00003 0.00000 -0.00566 -0.00566 -2.87580 D7 3.13914 0.00001 0.00000 0.00477 0.00477 -3.13927 D8 -1.05193 -0.00002 0.00000 0.00289 0.00289 -1.04904 D9 1.43050 0.00004 0.00000 0.00637 0.00636 1.43687 D10 -1.43710 -0.00003 0.00000 0.00651 0.00652 -1.43059 D11 0.65501 -0.00005 0.00000 0.00463 0.00463 0.65964 D12 3.13744 0.00000 0.00000 0.00811 0.00811 -3.13763 D13 1.04893 0.00005 0.00000 0.00145 0.00145 1.05039 D14 3.14105 0.00003 0.00000 -0.00043 -0.00043 3.14062 D15 -0.65970 0.00008 0.00000 0.00305 0.00304 -0.65666 D16 0.76109 0.00018 0.00000 0.00332 0.00332 0.76441 D17 3.10345 0.00007 0.00000 -0.00107 -0.00107 3.10238 D18 -0.62313 0.00003 0.00000 -0.00184 -0.00184 -0.62497 D19 -2.02576 0.00009 0.00000 0.00436 0.00436 -2.02140 D20 0.31659 -0.00002 0.00000 -0.00003 -0.00003 0.31657 D21 2.87320 -0.00006 0.00000 -0.00079 -0.00080 2.87240 D22 3.13679 0.00010 0.00000 0.00603 0.00603 -3.14037 D23 1.04774 0.00006 0.00000 0.00221 0.00221 1.04994 D24 -1.44192 0.00009 0.00000 0.00739 0.00740 -1.43452 D25 1.42946 0.00003 0.00000 0.00677 0.00677 1.43623 D26 -0.65960 0.00000 0.00000 0.00295 0.00295 -0.65665 D27 3.13393 0.00002 0.00000 0.00814 0.00814 -3.14111 D28 -1.05387 0.00002 0.00000 0.00382 0.00382 -1.05005 D29 3.14026 -0.00001 0.00000 0.00000 0.00000 3.14026 D30 0.65060 0.00001 0.00000 0.00519 0.00519 0.65579 D31 -0.76323 -0.00002 0.00000 0.00064 0.00064 -0.76258 D32 2.02161 0.00003 0.00000 0.00230 0.00230 2.02391 D33 0.62963 -0.00006 0.00000 -0.00716 -0.00716 0.62247 D34 -2.86872 -0.00001 0.00000 -0.00550 -0.00550 -2.87422 D35 -3.09843 -0.00008 0.00000 -0.00466 -0.00466 -3.10310 D36 -0.31360 -0.00002 0.00000 -0.00300 -0.00300 -0.31660 D37 0.76075 0.00011 0.00000 0.00333 0.00333 0.76409 D38 -0.62493 0.00004 0.00000 -0.00030 -0.00030 -0.62523 D39 3.10217 0.00008 0.00000 -0.00007 -0.00006 3.10210 D40 -2.02388 0.00002 0.00000 0.00158 0.00158 -2.02230 D41 2.87362 -0.00005 0.00000 -0.00206 -0.00206 2.87156 D42 0.31754 -0.00001 0.00000 -0.00182 -0.00182 0.31571 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.013402 0.001800 NO RMS Displacement 0.004236 0.001200 NO Predicted change in Energy=-3.152628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363445 -0.203358 0.775737 2 6 0 -1.176489 -1.119728 -0.251141 3 6 0 -0.530318 -0.744189 -1.422086 4 6 0 0.530476 0.085705 1.422463 5 6 0 1.176110 0.462630 0.251793 6 6 0 1.362509 -0.451961 -0.777112 7 1 0 -1.833468 -0.528261 1.687394 8 1 0 -1.227872 -2.167505 -0.012358 9 1 0 1.227942 1.510941 0.015510 10 1 0 1.563990 -1.477591 -0.529050 11 1 0 1.832860 -0.124491 -1.687700 12 1 0 -1.561581 0.822693 0.526779 13 1 0 -0.365953 -1.482641 -2.187177 14 1 0 -0.682137 0.248852 -1.802705 15 1 0 0.679898 -0.908522 1.800723 16 1 0 0.367478 0.823026 2.188930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388944 0.000000 3 C 2.411851 1.389129 0.000000 4 C 2.022065 2.677266 3.147295 0.000000 5 C 2.677199 2.879500 2.677719 1.389023 0.000000 6 C 3.147057 2.677512 2.020936 2.412363 1.389197 7 H 1.075919 2.130580 3.378415 2.456700 3.478559 8 H 2.120695 1.075869 2.121260 3.198039 3.573026 9 H 3.198758 3.573907 3.200589 2.120678 1.075859 10 H 3.449060 2.777684 2.391970 2.705634 2.127117 11 H 4.036225 3.479998 2.457476 3.378388 2.130180 12 H 1.074253 2.127547 2.704939 2.392092 2.774925 13 H 3.377930 2.130002 1.075961 4.036434 3.480031 14 H 2.705003 2.127146 1.074267 3.449458 2.778443 15 H 2.392300 2.775054 3.446466 1.074195 2.127315 16 H 2.458998 3.480241 4.037528 1.075956 2.129852 6 7 8 9 10 6 C 0.000000 7 H 4.036568 0.000000 8 H 3.199689 2.437832 0.000000 9 H 2.121165 4.040517 4.422982 0.000000 10 H 1.074266 4.166122 2.921891 3.056272 0.000000 11 H 1.075936 4.999625 4.043360 2.437517 1.801566 12 H 3.446037 1.801673 3.056683 2.918308 4.021850 13 H 2.457268 4.251675 2.437577 4.043991 2.544424 14 H 2.392396 3.756362 3.056461 2.923556 3.106106 15 H 2.705483 2.544495 2.917514 3.056328 2.556032 16 H 3.378325 2.630909 4.041545 2.436674 3.756580 11 12 13 14 15 11 H 0.000000 12 H 4.162128 0.000000 13 H 2.632267 3.756281 0.000000 14 H 2.545157 2.555232 1.801627 0.000000 15 H 3.756744 3.105522 4.162542 4.022356 0.000000 16 H 4.251282 2.546373 5.000433 4.167076 1.801824 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 -0.974593 1.208227 -0.257816 2 6 0 -1.412723 0.003952 0.277841 3 6 0 -0.980803 -1.203615 -0.255925 4 6 0 0.980673 1.203534 0.257607 5 6 0 1.412715 -0.003287 -0.277468 6 6 0 0.974276 -1.208820 0.255758 7 1 0 -1.293955 2.129670 0.196665 8 1 0 -1.802727 0.006133 1.280530 9 1 0 1.803938 -0.003229 -1.279674 10 1 0 0.820081 -1.281127 1.316439 11 1 0 1.295180 -2.128832 -0.200571 12 1 0 -0.817479 1.278649 -1.318181 13 1 0 -1.306346 -2.121985 0.200484 14 1 0 -0.827493 -1.276563 -1.316691 15 1 0 0.824194 1.274902 1.317945 16 1 0 1.307336 2.122431 -0.196928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913247 4.0318831 2.4711834 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 231.7527015691 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000044 -0.000120 -0.002942 Ang= -0.34 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321180 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080491 0.000157866 0.000124148 2 6 -0.000019512 -0.000008350 0.000331540 3 6 0.000314625 0.000153918 -0.000167644 4 6 0.000180651 -0.000029632 -0.000079774 5 6 -0.000153693 0.000148966 0.000101437 6 6 -0.000210826 -0.000292250 -0.000131727 7 1 -0.000105427 -0.000055126 -0.000048666 8 1 -0.000079799 -0.000006328 -0.000070577 9 1 0.000077496 0.000007940 -0.000003215 10 1 0.000061549 0.000022025 -0.000007461 11 1 0.000036180 0.000009156 -0.000011761 12 1 -0.000138790 -0.000084179 -0.000058047 13 1 -0.000006407 0.000011961 -0.000033072 14 1 -0.000041953 -0.000033274 -0.000021319 15 1 0.000086322 0.000026698 0.000052800 16 1 -0.000080907 -0.000029392 0.000023337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331540 RMS 0.000115851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353974 RMS 0.000079575 Search for a saddle point. Step number 31 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 21 22 23 24 25 26 28 29 30 31 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 0 0 0 0 0 0 Eigenvalues --- -0.06346 0.00654 0.01003 0.01654 0.01954 Eigenvalues --- 0.02269 0.02316 0.02673 0.02838 0.03198 Eigenvalues --- 0.03288 0.03641 0.05178 0.06769 0.06896 Eigenvalues --- 0.08446 0.08889 0.10076 0.10989 0.11717 Eigenvalues --- 0.12023 0.12635 0.14952 0.15119 0.16427 Eigenvalues --- 0.16603 0.18956 0.30882 0.36037 0.36041 Eigenvalues --- 0.36052 0.36062 0.36076 0.36092 0.36097 Eigenvalues --- 0.36157 0.36377 0.36468 0.44462 0.46087 Eigenvalues --- 0.50092 0.538361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D6 D3 D15 D5 D4 1 0.23726 -0.23062 0.22536 0.21150 -0.20486 D35 A16 D14 D34 A10 1 -0.19391 0.19021 0.18888 0.18562 -0.18494 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03261 0.12268 -0.00022 -0.06346 2 R2 -0.65874 0.03327 -0.00004 0.00654 3 R3 0.00172 0.00592 -0.00003 0.01003 4 R4 0.00143 0.00557 0.00008 0.01654 5 R5 -0.03254 -0.07582 0.00002 0.01954 6 R6 0.00000 0.00256 -0.00001 0.02269 7 R7 0.65879 -0.05371 0.00000 0.02316 8 R8 -0.00172 0.00102 0.00008 0.02673 9 R9 -0.00143 -0.00299 -0.00002 0.02838 10 R10 -0.03259 0.10627 -0.00007 0.03198 11 R11 -0.00143 0.01187 0.00007 0.03288 12 R12 -0.00172 0.00163 -0.00002 0.03641 13 R13 0.03250 -0.09461 0.00001 0.05178 14 R14 0.00000 0.00187 -0.00003 0.06769 15 R15 0.00143 -0.00322 0.00007 0.06896 16 R16 0.00172 -0.00101 0.00005 0.08446 17 A1 0.07339 0.16580 0.00001 0.08889 18 A2 -0.00240 -0.14977 -0.00001 0.10076 19 A3 -0.01427 -0.06827 -0.00015 0.10989 20 A4 -0.01719 0.05232 -0.00004 0.11717 21 A5 0.00881 0.10089 -0.00001 0.12023 22 A6 -0.01566 -0.01750 0.00008 0.12635 23 A7 -0.00004 0.01528 -0.00010 0.14952 24 A8 0.00850 0.00193 -0.00004 0.15119 25 A9 -0.00846 -0.00840 -0.00002 0.16427 26 A10 -0.07338 -0.18494 -0.00005 0.16603 27 A11 0.00242 0.09106 -0.00050 0.18956 28 A12 0.01447 0.02291 -0.00016 0.30882 29 A13 0.01711 0.02578 -0.00002 0.36037 30 A14 -0.00897 -0.01608 -0.00001 0.36041 31 A15 0.01568 -0.00678 0.00000 0.36052 32 A16 -0.07331 0.19021 -0.00001 0.36062 33 A17 -0.00886 0.05780 0.00000 0.36076 34 A18 0.01706 0.03660 0.00000 0.36092 35 A19 0.01433 -0.06545 -0.00002 0.36097 36 A20 0.00249 -0.09397 -0.00005 0.36157 37 A21 0.01566 -0.03227 0.00002 0.36377 38 A22 0.00002 -0.02069 0.00000 0.36468 39 A23 -0.00848 0.01537 -0.00005 0.44462 40 A24 0.00845 0.00980 0.00037 0.46087 41 A25 0.07336 -0.18092 -0.00009 0.50092 42 A26 0.00895 -0.00760 -0.00005 0.53836 43 A27 -0.01710 0.01109 0.000001000.00000 44 A28 -0.01449 0.03144 0.000001000.00000 45 A29 -0.00239 0.05661 0.000001000.00000 46 A30 -0.01569 0.01390 0.000001000.00000 47 D1 -0.06176 -0.09006 0.000001000.00000 48 D2 -0.06342 -0.06429 0.000001000.00000 49 D3 -0.05409 -0.23062 0.000001000.00000 50 D4 -0.05575 -0.20486 0.000001000.00000 51 D5 0.01090 0.21150 0.000001000.00000 52 D6 0.00924 0.23726 0.000001000.00000 53 D7 -0.00006 -0.07863 0.000001000.00000 54 D8 -0.03927 0.00340 0.000001000.00000 55 D9 -0.08783 0.03989 0.000001000.00000 56 D10 0.08779 -0.16000 0.000001000.00000 57 D11 0.04858 -0.07797 0.000001000.00000 58 D12 0.00003 -0.04149 0.000001000.00000 59 D13 0.03925 0.10685 0.000001000.00000 60 D14 0.00004 0.18888 0.000001000.00000 61 D15 -0.04851 0.22536 0.000001000.00000 62 D16 -0.06171 -0.10264 0.000001000.00000 63 D17 -0.05397 -0.13291 0.000001000.00000 64 D18 0.01090 0.06137 0.000001000.00000 65 D19 -0.06342 -0.13047 0.000001000.00000 66 D20 -0.05568 -0.16074 0.000001000.00000 67 D21 0.00918 0.03354 0.000001000.00000 68 D22 0.00012 -0.05229 0.000001000.00000 69 D23 -0.03923 0.10671 0.000001000.00000 70 D24 -0.08780 -0.00631 0.000001000.00000 71 D25 0.08787 0.02114 0.000001000.00000 72 D26 0.04852 0.18015 0.000001000.00000 73 D27 -0.00005 0.06713 0.000001000.00000 74 D28 0.03932 0.02591 0.000001000.00000 75 D29 -0.00003 0.18492 0.000001000.00000 76 D30 -0.04860 0.07190 0.000001000.00000 77 D31 0.06173 -0.08762 0.000001000.00000 78 D32 0.06339 -0.07141 0.000001000.00000 79 D33 -0.01090 0.16941 0.000001000.00000 80 D34 -0.00924 0.18562 0.000001000.00000 81 D35 0.05400 -0.19391 0.000001000.00000 82 D36 0.05566 -0.17769 0.000001000.00000 83 D37 0.06168 -0.12046 0.000001000.00000 84 D38 -0.01089 0.03558 0.000001000.00000 85 D39 0.05398 -0.15590 0.000001000.00000 86 D40 0.06337 -0.13778 0.000001000.00000 87 D41 -0.00919 0.01826 0.000001000.00000 88 D42 0.05568 -0.17322 0.000001000.00000 RFO step: Lambda0=7.848608344D-07 Lambda=-3.50125724D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144979 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62472 -0.00002 0.00000 0.00064 0.00064 2.62536 R2 5.94707 0.00002 0.00000 -0.00041 -0.00041 5.94666 R3 2.03319 0.00002 0.00000 0.00012 0.00012 2.03331 R4 2.03004 -0.00004 0.00000 -0.00008 -0.00008 2.02996 R5 2.62507 0.00035 0.00000 0.00048 0.00048 2.62556 R6 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R7 5.94753 -0.00004 0.00000 -0.00045 -0.00045 5.94708 R8 2.03327 0.00001 0.00000 0.00003 0.00003 2.03330 R9 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R10 2.62487 -0.00007 0.00000 0.00026 0.00026 2.62514 R11 2.02993 0.00001 0.00000 0.00008 0.00008 2.03001 R12 2.03326 0.00001 0.00000 0.00005 0.00005 2.03331 R13 2.62520 0.00020 0.00000 -0.00003 -0.00003 2.62517 R14 2.03308 0.00001 0.00000 0.00002 0.00002 2.03310 R15 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R16 2.03322 0.00003 0.00000 0.00006 0.00006 2.03328 A1 1.00805 -0.00022 0.00000 -0.00066 -0.00066 1.00739 A2 2.07833 0.00015 0.00000 -0.00031 -0.00031 2.07802 A3 2.07561 -0.00008 0.00000 -0.00094 -0.00094 2.07467 A4 2.45379 0.00010 0.00000 0.00009 0.00009 2.45389 A5 1.69195 0.00007 0.00000 0.00178 0.00178 1.69373 A6 1.98692 -0.00007 0.00000 -0.00022 -0.00022 1.98670 A7 2.10302 -0.00004 0.00000 0.00014 0.00014 2.10316 A8 2.06237 0.00008 0.00000 0.00046 0.00046 2.06284 A9 2.06302 -0.00003 0.00000 -0.00005 -0.00005 2.06297 A10 1.00773 0.00011 0.00000 0.00029 0.00029 1.00802 A11 2.07706 -0.00005 0.00000 0.00040 0.00040 2.07746 A12 2.07467 0.00000 0.00000 0.00005 0.00005 2.07471 A13 2.45303 -0.00005 0.00000 0.00120 0.00120 2.45423 A14 1.69523 0.00003 0.00000 -0.00129 -0.00129 1.69394 A15 1.98676 0.00000 0.00000 -0.00026 -0.00026 1.98650 A16 1.00805 -0.00020 0.00000 -0.00067 -0.00067 1.00737 A17 1.69218 0.00008 0.00000 0.00201 0.00201 1.69420 A18 2.45509 0.00002 0.00000 -0.00147 -0.00147 2.45362 A19 2.07519 -0.00003 0.00000 -0.00005 -0.00005 2.07514 A20 2.07697 0.00015 0.00000 0.00035 0.00035 2.07732 A21 1.98721 -0.00007 0.00000 -0.00041 -0.00041 1.98680 A22 2.10358 -0.00009 0.00000 -0.00050 -0.00050 2.10308 A23 2.06225 0.00010 0.00000 0.00058 0.00058 2.06282 A24 2.06278 0.00000 0.00000 0.00014 0.00014 2.06292 A25 1.00784 0.00013 0.00000 0.00029 0.00029 1.00813 A26 1.69505 0.00004 0.00000 -0.00086 -0.00086 1.69419 A27 2.45312 -0.00006 0.00000 0.00116 0.00116 2.45429 A28 2.07452 0.00004 0.00000 0.00008 0.00008 2.07461 A29 2.07728 -0.00010 0.00000 -0.00037 -0.00037 2.07691 A30 1.98670 0.00001 0.00000 0.00001 0.00001 1.98670 D1 -0.76299 0.00003 0.00000 -0.00040 -0.00040 -0.76339 D2 2.02295 0.00007 0.00000 0.00132 0.00132 2.02428 D3 -3.10148 0.00000 0.00000 -0.00051 -0.00051 -3.10199 D4 -0.31554 0.00004 0.00000 0.00122 0.00122 -0.31433 D5 0.62144 0.00003 0.00000 0.00228 0.00228 0.62372 D6 -2.87580 0.00007 0.00000 0.00401 0.00401 -2.87180 D7 -3.13927 -0.00003 0.00000 -0.00215 -0.00215 -3.14142 D8 -1.04904 -0.00003 0.00000 -0.00154 -0.00154 -1.05059 D9 1.43687 -0.00004 0.00000 -0.00131 -0.00131 1.43555 D10 -1.43059 -0.00008 0.00000 -0.00345 -0.00345 -1.43404 D11 0.65964 -0.00009 0.00000 -0.00285 -0.00285 0.65680 D12 -3.13763 -0.00009 0.00000 -0.00262 -0.00262 -3.14025 D13 1.05039 0.00007 0.00000 0.00001 0.00001 1.05040 D14 3.14062 0.00006 0.00000 0.00062 0.00062 3.14123 D15 -0.65666 0.00006 0.00000 0.00085 0.00085 -0.65581 D16 0.76441 0.00011 0.00000 -0.00062 -0.00062 0.76379 D17 3.10238 0.00009 0.00000 0.00073 0.00073 3.10310 D18 -0.62497 0.00000 0.00000 0.00098 0.00098 -0.62399 D19 -2.02140 0.00005 0.00000 -0.00245 -0.00245 -2.02385 D20 0.31657 0.00002 0.00000 -0.00110 -0.00110 0.31546 D21 2.87240 -0.00007 0.00000 -0.00085 -0.00085 2.87155 D22 -3.14037 0.00002 0.00000 -0.00104 -0.00104 -3.14141 D23 1.04994 0.00007 0.00000 0.00020 0.00020 1.05014 D24 -1.43452 0.00002 0.00000 -0.00055 -0.00055 -1.43506 D25 1.43623 -0.00004 0.00000 -0.00146 -0.00146 1.43477 D26 -0.65665 0.00000 0.00000 -0.00022 -0.00022 -0.65687 D27 -3.14111 -0.00004 0.00000 -0.00097 -0.00097 3.14111 D28 -1.05005 -0.00002 0.00000 -0.00020 -0.00020 -1.05026 D29 3.14026 0.00002 0.00000 0.00103 0.00104 3.14129 D30 0.65579 -0.00002 0.00000 0.00029 0.00029 0.65609 D31 -0.76258 0.00002 0.00000 -0.00072 -0.00072 -0.76330 D32 2.02391 0.00004 0.00000 -0.00002 -0.00002 2.02389 D33 0.62247 0.00001 0.00000 0.00161 0.00161 0.62408 D34 -2.87422 0.00003 0.00000 0.00231 0.00231 -2.87192 D35 -3.10310 0.00008 0.00000 0.00127 0.00127 -3.10183 D36 -0.31660 0.00009 0.00000 0.00196 0.00196 -0.31464 D37 0.76409 0.00010 0.00000 -0.00032 -0.00032 0.76376 D38 -0.62523 -0.00001 0.00000 0.00072 0.00072 -0.62451 D39 3.10210 0.00008 0.00000 0.00124 0.00124 3.10335 D40 -2.02230 0.00006 0.00000 -0.00110 -0.00110 -2.02341 D41 2.87156 -0.00005 0.00000 -0.00006 -0.00006 2.87150 D42 0.31571 0.00004 0.00000 0.00046 0.00046 0.31617 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003931 0.001800 NO RMS Displacement 0.001450 0.001200 NO Predicted change in Energy=-1.358326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363141 -0.204068 0.776731 2 6 0 -1.176035 -1.119744 -0.251193 3 6 0 -0.529901 -0.743191 -1.422137 4 6 0 0.530758 0.086481 1.422267 5 6 0 1.176052 0.462727 0.251025 6 6 0 1.362112 -0.453078 -0.776840 7 1 0 -1.833539 -0.530045 1.687882 8 1 0 -1.228737 -2.167818 -0.014091 9 1 0 1.228416 1.510794 0.013734 10 1 0 1.563101 -1.478524 -0.527719 11 1 0 1.833176 -0.126571 -1.687440 12 1 0 -1.563519 0.821477 0.527675 13 1 0 -0.365923 -1.480615 -2.188327 14 1 0 -0.681129 0.250372 -1.801547 15 1 0 0.681774 -0.906977 1.802027 16 1 0 0.366535 0.824378 2.187953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389280 0.000000 3 C 2.412460 1.389385 0.000000 4 C 2.021877 2.677422 3.147060 0.000000 5 C 2.677402 2.879019 2.676562 1.389163 0.000000 6 C 3.146839 2.676367 2.019973 2.412124 1.389181 7 H 1.075980 2.130744 3.378924 2.457755 3.479626 8 H 2.121268 1.075850 2.121445 3.200126 3.573942 9 H 3.199857 3.573696 3.199039 2.121169 1.075869 10 H 3.448002 2.776339 2.391936 2.705072 2.127135 11 H 4.036656 3.479160 2.456571 3.378160 2.129961 12 H 1.074209 2.127233 2.705239 2.393013 2.776776 13 H 3.378696 2.130492 1.075978 4.036857 3.479181 14 H 2.705397 2.127381 1.074239 3.447971 2.776196 15 H 2.393112 2.777127 3.448220 1.074235 2.127442 16 H 2.457849 3.479736 4.036535 1.075982 2.130211 6 7 8 9 10 6 C 0.000000 7 H 4.036455 0.000000 8 H 3.199159 2.438196 0.000000 9 H 2.121244 4.042693 4.423863 0.000000 10 H 1.074242 4.164813 2.921181 3.056338 0.000000 11 H 1.075965 5.000040 4.042536 2.437354 1.801575 12 H 3.447546 1.801557 3.056383 2.921335 4.022389 13 H 2.456468 4.252350 2.438032 4.042216 2.545341 14 H 2.391590 3.756756 3.056553 2.920662 3.106169 15 H 2.705447 2.545959 2.921995 3.056538 2.555606 16 H 3.378323 2.631513 4.043158 2.437464 3.756328 11 12 13 14 15 11 H 0.000000 12 H 4.164502 0.000000 13 H 2.630658 3.756398 0.000000 14 H 2.544963 2.555396 1.801463 0.000000 15 H 3.756481 3.106907 4.165292 4.022773 0.000000 16 H 4.251354 2.545907 5.000131 4.164515 1.801639 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 -0.976787 1.206985 -0.256885 2 6 0 -1.412457 0.001034 0.277880 3 6 0 -0.977819 -1.205475 -0.256738 4 6 0 0.978725 1.205358 0.256882 5 6 0 1.412425 -0.001201 -0.277808 6 6 0 0.975789 -1.206765 0.256784 7 1 0 -1.298823 2.127254 0.198229 8 1 0 -1.804202 0.001357 1.279873 9 1 0 1.803820 -0.001581 -1.279957 10 1 0 0.821583 -1.278150 1.317501 11 1 0 1.298755 -2.126644 -0.198426 12 1 0 -0.821983 1.278240 -1.317490 13 1 0 -1.301816 -2.125094 0.198295 14 1 0 -0.823303 -1.277156 -1.317387 15 1 0 0.824147 1.277455 1.317490 16 1 0 1.302563 2.124708 -0.198815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906038 4.0331309 2.4715393 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 231.7542365972 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000002 -0.000926 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322433 A.U. after 10 cycles NFock= 10 Conv=0.21D-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 0.000026787 -0.000142341 -0.000231903 2 6 -0.000168471 0.000105746 0.000247666 3 6 0.000262801 0.000099666 0.000055627 4 6 0.000114313 0.000110052 -0.000086853 5 6 -0.000102139 0.000098095 0.000331811 6 6 -0.000109045 -0.000170873 -0.000225422 7 1 -0.000022936 -0.000054897 -0.000051897 8 1 0.000011594 -0.000000144 -0.000011726 9 1 0.000013167 -0.000014156 0.000006743 10 1 0.000051738 0.000005989 -0.000007782 11 1 0.000028935 -0.000021900 -0.000019041 12 1 0.000003254 0.000016583 0.000017091 13 1 -0.000051615 -0.000022922 0.000010076 14 1 -0.000073715 -0.000014399 -0.000023338 15 1 -0.000005046 0.000012180 -0.000017406 16 1 0.000020378 -0.000006678 0.000006356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331811 RMS 0.000105568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331037 RMS 0.000061330 Search for a saddle point. Step number 32 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 21 22 23 24 25 26 28 29 30 31 32 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 0 0 0 0 0 0 0 Eigenvalues --- -0.05364 0.00640 0.00925 0.01558 0.01940 Eigenvalues --- 0.02049 0.02327 0.02643 0.02924 0.03212 Eigenvalues --- 0.03337 0.03646 0.05213 0.06619 0.06786 Eigenvalues --- 0.08458 0.08904 0.10032 0.10742 0.11763 Eigenvalues --- 0.12028 0.12655 0.14766 0.15110 0.16460 Eigenvalues --- 0.16683 0.17784 0.30964 0.36038 0.36042 Eigenvalues --- 0.36052 0.36063 0.36077 0.36094 0.36101 Eigenvalues --- 0.36159 0.36378 0.36474 0.44507 0.45580 Eigenvalues --- 0.50756 0.541401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D4 D36 D35 D3 D39 1 0.27379 0.26252 0.23990 0.22526 0.22467 A16 D14 D17 D42 A25 1 -0.21796 -0.20634 0.20547 0.20158 0.19139 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03258 -0.10750 0.00025 -0.05364 2 R2 -0.65876 -0.09827 0.00000 0.00640 3 R3 0.00172 -0.00397 -0.00003 0.00925 4 R4 0.00143 -0.00630 -0.00005 0.01558 5 R5 -0.03254 0.08841 0.00004 0.01940 6 R6 0.00000 -0.00321 0.00004 0.02049 7 R7 0.65879 0.05609 0.00001 0.02327 8 R8 -0.00172 -0.00031 0.00001 0.02643 9 R9 -0.00143 0.00242 0.00000 0.02924 10 R10 -0.03257 -0.10376 -0.00006 0.03212 11 R11 -0.00143 -0.00938 -0.00004 0.03337 12 R12 -0.00172 -0.00049 -0.00001 0.03646 13 R13 0.03254 0.09051 -0.00001 0.05213 14 R14 0.00000 -0.00133 -0.00003 0.06619 15 R15 0.00143 0.00281 0.00003 0.06786 16 R16 0.00172 0.00025 -0.00002 0.08458 17 A1 0.07333 -0.18440 -0.00001 0.08904 18 A2 -0.00241 0.15322 0.00005 0.10032 19 A3 -0.01439 0.04684 0.00007 0.10742 20 A4 -0.01713 -0.04457 0.00001 0.11763 21 A5 0.00892 -0.08125 0.00001 0.12028 22 A6 -0.01567 0.01754 -0.00002 0.12655 23 A7 -0.00003 -0.00695 -0.00009 0.14766 24 A8 0.00843 0.00949 -0.00004 0.15110 25 A9 -0.00840 0.01208 0.00012 0.16460 26 A10 -0.07331 0.18788 0.00010 0.16683 27 A11 0.00245 -0.11286 -0.00012 0.17784 28 A12 0.01442 -0.01361 0.00000 0.30964 29 A13 0.01711 0.04012 -0.00001 0.36038 30 A14 -0.00895 -0.02220 -0.00001 0.36042 31 A15 0.01569 0.00375 -0.00001 0.36052 32 A16 -0.07333 -0.21796 0.00000 0.36063 33 A17 -0.00891 -0.00676 -0.00003 0.36077 34 A18 0.01710 -0.07508 0.00001 0.36094 35 A19 0.01441 0.06741 0.00000 0.36101 36 A20 0.00241 0.09966 -0.00001 0.36159 37 A21 0.01567 0.02718 0.00000 0.36378 38 A22 0.00003 0.00544 -0.00003 0.36474 39 A23 -0.00845 0.00207 0.00007 0.44507 40 A24 0.00842 -0.00029 0.00008 0.45580 41 A25 0.07333 0.19139 -0.00034 0.50756 42 A26 0.00896 -0.00242 -0.00026 0.54140 43 A27 -0.01709 0.03071 0.000001000.00000 44 A28 -0.01444 -0.04201 0.000001000.00000 45 A29 -0.00248 -0.09497 0.000001000.00000 46 A30 -0.01568 -0.00303 0.000001000.00000 47 D1 -0.06175 0.08974 0.000001000.00000 48 D2 -0.06341 0.13826 0.000001000.00000 49 D3 -0.05404 0.22526 0.000001000.00000 50 D4 -0.05569 0.27379 0.000001000.00000 51 D5 0.01086 -0.18098 0.000001000.00000 52 D6 0.00921 -0.13246 0.000001000.00000 53 D7 -0.00003 0.03463 0.000001000.00000 54 D8 -0.03928 -0.05606 0.000001000.00000 55 D9 -0.08785 -0.01358 0.000001000.00000 56 D10 0.08781 0.09693 0.000001000.00000 57 D11 0.04856 0.00624 0.000001000.00000 58 D12 -0.00001 0.04871 0.000001000.00000 59 D13 0.03926 -0.11565 0.000001000.00000 60 D14 0.00002 -0.20634 0.000001000.00000 61 D15 -0.04855 -0.16386 0.000001000.00000 62 D16 -0.06171 0.08867 0.000001000.00000 63 D17 -0.05401 0.20547 0.000001000.00000 64 D18 0.01087 -0.01849 0.000001000.00000 65 D19 -0.06339 0.04065 0.000001000.00000 66 D20 -0.05569 0.15745 0.000001000.00000 67 D21 0.00919 -0.06651 0.000001000.00000 68 D22 0.00003 0.05060 0.000001000.00000 69 D23 -0.03925 -0.08277 0.000001000.00000 70 D24 -0.08780 0.00099 0.000001000.00000 71 D25 0.08784 0.04029 0.000001000.00000 72 D26 0.04856 -0.09308 0.000001000.00000 73 D27 0.00001 -0.00932 0.000001000.00000 74 D28 0.03928 0.00768 0.000001000.00000 75 D29 0.00000 -0.12568 0.000001000.00000 76 D30 -0.04855 -0.04193 0.000001000.00000 77 D31 0.06175 0.08098 0.000001000.00000 78 D32 0.06342 0.10360 0.000001000.00000 79 D33 -0.01090 -0.12635 0.000001000.00000 80 D34 -0.00922 -0.10373 0.000001000.00000 81 D35 0.05399 0.23990 0.000001000.00000 82 D36 0.05566 0.26252 0.000001000.00000 83 D37 0.06172 0.12479 0.000001000.00000 84 D38 -0.01086 -0.03270 0.000001000.00000 85 D39 0.05400 0.22467 0.000001000.00000 86 D40 0.06340 0.10170 0.000001000.00000 87 D41 -0.00919 -0.05579 0.000001000.00000 88 D42 0.05567 0.20158 0.000001000.00000 RFO step: Lambda0=1.195845836D-06 Lambda=-1.32908917D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057942 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62536 -0.00033 0.00000 -0.00004 -0.00004 2.62532 R2 5.94666 0.00002 0.00000 -0.00029 -0.00029 5.94637 R3 2.03331 -0.00002 0.00000 0.00000 0.00000 2.03331 R4 2.02996 0.00001 0.00000 0.00008 0.00008 2.03004 R5 2.62556 0.00004 0.00000 -0.00033 -0.00033 2.62523 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R7 5.94708 0.00001 0.00000 -0.00126 -0.00126 5.94582 R8 2.03330 0.00000 0.00000 0.00003 0.00003 2.03334 R9 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R10 2.62514 -0.00018 0.00000 0.00039 0.00039 2.62552 R11 2.03001 -0.00002 0.00000 0.00002 0.00002 2.03003 R12 2.03331 0.00000 0.00000 0.00004 0.00004 2.03335 R13 2.62517 0.00029 0.00000 0.00035 0.00035 2.62552 R14 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03305 R15 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03328 0.00002 0.00000 0.00008 0.00008 2.03336 A1 1.00739 -0.00005 0.00000 0.00061 0.00061 1.00800 A2 2.07802 0.00001 0.00000 -0.00138 -0.00139 2.07663 A3 2.07467 0.00001 0.00000 -0.00018 -0.00018 2.07449 A4 2.45389 0.00003 0.00000 0.00080 0.00080 2.45468 A5 1.69373 0.00000 0.00000 0.00072 0.00072 1.69446 A6 1.98670 -0.00001 0.00000 -0.00008 -0.00009 1.98662 A7 2.10316 -0.00002 0.00000 -0.00014 -0.00015 2.10301 A8 2.06284 0.00003 0.00000 0.00008 0.00008 2.06291 A9 2.06297 -0.00001 0.00000 -0.00010 -0.00010 2.06287 A10 1.00802 0.00013 0.00000 -0.00032 -0.00032 1.00769 A11 2.07746 -0.00010 0.00000 -0.00051 -0.00051 2.07695 A12 2.07471 0.00002 0.00000 -0.00011 -0.00011 2.07460 A13 2.45423 -0.00002 0.00000 0.00029 0.00029 2.45452 A14 1.69394 0.00000 0.00000 0.00063 0.00063 1.69457 A15 1.98650 0.00002 0.00000 -0.00002 -0.00002 1.98648 A16 1.00737 -0.00007 0.00000 0.00069 0.00069 1.00806 A17 1.69420 -0.00001 0.00000 0.00024 0.00024 1.69444 A18 2.45362 0.00005 0.00000 0.00090 0.00090 2.45452 A19 2.07514 -0.00003 0.00000 -0.00062 -0.00062 2.07452 A20 2.07732 0.00006 0.00000 -0.00022 -0.00022 2.07710 A21 1.98680 -0.00002 0.00000 -0.00045 -0.00045 1.98635 A22 2.10308 0.00004 0.00000 0.00008 0.00008 2.10316 A23 2.06282 -0.00001 0.00000 -0.00005 -0.00005 2.06277 A24 2.06292 -0.00003 0.00000 -0.00010 -0.00010 2.06281 A25 1.00813 0.00009 0.00000 -0.00051 -0.00051 1.00762 A26 1.69419 0.00002 0.00000 0.00021 0.00021 1.69440 A27 2.45429 -0.00002 0.00000 -0.00005 -0.00005 2.45423 A28 2.07461 0.00002 0.00000 0.00026 0.00026 2.07487 A29 2.07691 -0.00006 0.00000 0.00035 0.00035 2.07725 A30 1.98670 -0.00001 0.00000 -0.00028 -0.00028 1.98643 D1 -0.76339 0.00006 0.00000 0.00034 0.00034 -0.76305 D2 2.02428 0.00003 0.00000 -0.00022 -0.00022 2.02406 D3 -3.10199 0.00003 0.00000 -0.00118 -0.00118 -3.10318 D4 -0.31433 0.00000 0.00000 -0.00174 -0.00174 -0.31607 D5 0.62372 0.00001 0.00000 0.00188 0.00187 0.62560 D6 -2.87180 -0.00001 0.00000 0.00131 0.00131 -2.87048 D7 -3.14142 0.00003 0.00000 -0.00010 -0.00010 -3.14152 D8 -1.05059 0.00002 0.00000 0.00018 0.00018 -1.05040 D9 1.43555 0.00001 0.00000 -0.00011 -0.00011 1.43544 D10 -1.43404 -0.00003 0.00000 -0.00206 -0.00206 -1.43610 D11 0.65680 -0.00004 0.00000 -0.00177 -0.00177 0.65502 D12 -3.14025 -0.00005 0.00000 -0.00207 -0.00207 3.14086 D13 1.05040 0.00000 0.00000 0.00072 0.00072 1.05112 D14 3.14123 0.00000 0.00000 0.00101 0.00101 -3.14094 D15 -0.65581 -0.00002 0.00000 0.00071 0.00071 -0.65510 D16 0.76379 0.00002 0.00000 -0.00089 -0.00089 0.76290 D17 3.10310 0.00004 0.00000 -0.00042 -0.00042 3.10268 D18 -0.62399 -0.00006 0.00000 -0.00161 -0.00161 -0.62560 D19 -2.02385 0.00003 0.00000 -0.00036 -0.00036 -2.02421 D20 0.31546 0.00006 0.00000 0.00011 0.00011 0.31557 D21 2.87155 -0.00005 0.00000 -0.00108 -0.00108 2.87047 D22 -3.14141 -0.00001 0.00000 -0.00035 -0.00035 3.14143 D23 1.05014 0.00000 0.00000 0.00071 0.00071 1.05085 D24 -1.43506 -0.00002 0.00000 -0.00035 -0.00035 -1.43541 D25 1.43477 -0.00001 0.00000 0.00099 0.00099 1.43576 D26 -0.65687 0.00000 0.00000 0.00205 0.00205 -0.65482 D27 3.14111 -0.00001 0.00000 0.00099 0.00099 -3.14109 D28 -1.05026 -0.00002 0.00000 -0.00082 -0.00082 -1.05108 D29 3.14129 -0.00001 0.00000 0.00024 0.00024 3.14153 D30 0.65609 -0.00003 0.00000 -0.00083 -0.00083 0.65526 D31 -0.76330 0.00004 0.00000 0.00027 0.00027 -0.76303 D32 2.02389 0.00004 0.00000 0.00001 0.00001 2.02390 D33 0.62408 -0.00001 0.00000 0.00153 0.00153 0.62561 D34 -2.87192 0.00000 0.00000 0.00127 0.00127 -2.87065 D35 -3.10183 0.00001 0.00000 -0.00100 -0.00100 -3.10283 D36 -0.31464 0.00002 0.00000 -0.00126 -0.00126 -0.31590 D37 0.76376 0.00004 0.00000 -0.00096 -0.00096 0.76280 D38 -0.62451 -0.00003 0.00000 -0.00071 -0.00071 -0.62522 D39 3.10335 0.00005 0.00000 -0.00122 -0.00122 3.10212 D40 -2.02341 0.00003 0.00000 -0.00071 -0.00071 -2.02412 D41 2.87150 -0.00004 0.00000 -0.00046 -0.00046 2.87104 D42 0.31617 0.00004 0.00000 -0.00097 -0.00097 0.31520 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001978 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-6.654185D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362101 -0.203729 0.776959 2 6 0 -1.176058 -1.119519 -0.251028 3 6 0 -0.530054 -0.743319 -1.421950 4 6 0 0.529711 0.086449 1.422021 5 6 0 1.176250 0.462783 0.251251 6 6 0 1.362780 -0.452852 -0.776932 7 1 0 -1.833599 -0.530456 1.687276 8 1 0 -1.228985 -2.167579 -0.013910 9 1 0 1.229085 1.510866 0.014246 10 1 0 1.563749 -1.478414 -0.528288 11 1 0 1.833719 -0.126282 -1.687627 12 1 0 -1.563468 0.821637 0.527779 13 1 0 -0.366731 -1.481230 -2.187834 14 1 0 -0.681907 0.249958 -1.801889 15 1 0 0.681456 -0.906875 1.801868 16 1 0 0.366152 0.824161 2.188058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389259 0.000000 3 C 2.412190 1.389210 0.000000 4 C 2.019718 2.676396 3.146392 0.000000 5 C 2.676533 2.879117 2.676893 1.389367 0.000000 6 C 3.146683 2.677072 2.020702 2.412518 1.389367 7 H 1.075982 2.129877 3.378139 2.456861 3.479638 8 H 2.121297 1.075852 2.121226 3.199305 3.574111 9 H 3.199345 3.574074 3.199777 2.121301 1.075844 10 H 3.448056 2.777089 2.392281 2.705870 2.127459 11 H 4.036514 3.479811 2.457385 3.378698 2.130378 12 H 1.074251 2.127137 2.705268 2.391980 2.776922 13 H 3.378279 2.130039 1.075996 4.036370 3.479815 14 H 2.705357 2.127163 1.074250 3.447949 2.777306 15 H 2.391856 2.776681 3.447827 1.074245 2.127251 16 H 2.456545 3.479287 4.036376 1.076004 2.130275 6 7 8 9 10 6 C 0.000000 7 H 4.036729 0.000000 8 H 3.199959 2.437163 0.000000 9 H 2.121326 4.043026 4.424235 0.000000 10 H 1.074239 4.165252 2.922139 3.056490 0.000000 11 H 1.076009 5.000254 4.043312 2.437664 1.801446 12 H 3.448118 1.801544 3.056260 2.921833 4.023059 13 H 2.457522 4.251135 2.437315 4.043318 2.545753 14 H 2.392744 3.756290 3.056248 2.922349 3.106816 15 H 2.705651 2.545648 2.921679 3.056299 2.556311 16 H 3.378638 2.631478 4.042726 2.437556 3.756943 11 12 13 14 15 11 H 0.000000 12 H 4.165027 0.000000 13 H 2.632123 3.756319 0.000000 14 H 2.546171 2.555645 1.801472 0.000000 15 H 3.756808 3.106564 4.164890 4.022946 0.000000 16 H 4.251826 2.545578 5.000038 4.165071 1.801401 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 -0.978068 1.205027 -0.256744 2 6 0 -1.412479 -0.001521 0.277642 3 6 0 -0.975738 -1.207162 -0.256769 4 6 0 0.975286 1.207294 0.256738 5 6 0 1.412592 0.001639 -0.277584 6 6 0 0.978626 -1.205221 0.256742 7 1 0 -1.303369 2.124086 0.198500 8 1 0 -1.804495 -0.001945 1.279530 9 1 0 1.804562 0.002201 -1.279482 10 1 0 0.824296 -1.277454 1.317380 11 1 0 1.303277 -2.124468 -0.198652 12 1 0 -0.824296 1.276864 -1.317503 13 1 0 -1.298710 -2.127047 0.198498 14 1 0 -0.821797 -1.278780 -1.317516 15 1 0 0.821208 1.278855 1.317465 16 1 0 1.298007 2.127355 -0.198370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907742 4.0339318 2.4717219 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 231.7614603423 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000044 -0.000960 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322426 A.U. after 9 cycles NFock= 9 Conv=0.98D-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 -0.000000847 0.000059107 0.000079002 2 6 0.000081383 -0.000067281 -0.000133256 3 6 -0.000156942 -0.000044727 -0.000039780 4 6 -0.000062718 -0.000055474 0.000019338 5 6 0.000028003 -0.000079644 -0.000167758 6 6 0.000018178 0.000108909 0.000144120 7 1 0.000006536 0.000035066 0.000035666 8 1 0.000007973 0.000002913 0.000007627 9 1 -0.000002033 0.000002239 -0.000009555 10 1 -0.000012981 0.000003231 0.000011884 11 1 -0.000008427 0.000016892 0.000021551 12 1 -0.000000715 0.000004905 0.000024583 13 1 0.000029386 0.000004638 -0.000001792 14 1 0.000056645 0.000006612 0.000011424 15 1 0.000000585 -0.000004856 0.000008360 16 1 0.000015974 0.000007470 -0.000011414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167758 RMS 0.000056241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203102 RMS 0.000034705 Search for a saddle point. Step number 33 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 21 22 23 24 25 26 28 29 30 31 32 33 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08394 0.00716 0.00965 0.01815 0.01856 Eigenvalues --- 0.02039 0.02588 0.02665 0.02906 0.03255 Eigenvalues --- 0.03363 0.03663 0.05220 0.06557 0.06830 Eigenvalues --- 0.08456 0.08902 0.10028 0.10879 0.11800 Eigenvalues --- 0.12020 0.12644 0.14822 0.15114 0.16582 Eigenvalues --- 0.17016 0.17954 0.31027 0.36038 0.36043 Eigenvalues --- 0.36052 0.36063 0.36087 0.36098 0.36105 Eigenvalues --- 0.36163 0.36378 0.36480 0.44521 0.45444 Eigenvalues --- 0.51541 0.546641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D4 A16 D36 D39 D3 1 0.23948 -0.22226 0.21934 0.21251 0.21045 D35 A10 D5 A25 D42 1 0.19863 0.19566 -0.19505 0.19361 0.19230 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03255 -0.13122 -0.00014 -0.08394 2 R2 -0.65881 -0.08635 0.00000 0.00716 3 R3 0.00172 -0.00589 0.00000 0.00965 4 R4 0.00143 -0.00748 0.00000 0.01815 5 R5 -0.03257 0.09832 0.00001 0.01856 6 R6 0.00000 -0.00288 0.00000 0.02039 7 R7 0.65878 0.05796 -0.00001 0.02588 8 R8 -0.00172 -0.00085 -0.00002 0.02665 9 R9 -0.00143 0.00413 0.00001 0.02906 10 R10 -0.03254 -0.11544 0.00002 0.03255 11 R11 -0.00143 -0.01077 0.00004 0.03363 12 R12 -0.00172 0.00050 0.00002 0.03663 13 R13 0.03256 0.12016 0.00002 0.05220 14 R14 0.00000 -0.00226 0.00001 0.06557 15 R15 0.00143 0.00313 -0.00003 0.06830 16 R16 0.00172 0.00311 0.00000 0.08456 17 A1 0.07331 -0.18682 0.00000 0.08902 18 A2 -0.00252 0.16071 -0.00002 0.10028 19 A3 -0.01447 0.04030 0.00004 0.10879 20 A4 -0.01703 -0.02308 0.00002 0.11800 21 A5 0.00896 -0.10041 0.00000 0.12020 22 A6 -0.01568 0.01773 0.00000 0.12644 23 A7 0.00001 -0.01299 0.00004 0.14822 24 A8 0.00845 0.00993 0.00002 0.15114 25 A9 -0.00846 0.01153 0.00003 0.16582 26 A10 -0.07333 0.19566 -0.00006 0.17016 27 A11 0.00250 -0.10417 0.00007 0.17954 28 A12 0.01447 -0.00243 0.00004 0.31027 29 A13 0.01705 -0.00759 0.00000 0.36038 30 A14 -0.00895 0.00633 0.00000 0.36043 31 A15 0.01567 -0.00269 0.00000 0.36052 32 A16 -0.07332 -0.22226 0.00000 0.36063 33 A17 -0.00895 -0.05082 0.00001 0.36087 34 A18 0.01706 -0.03298 -0.00002 0.36098 35 A19 0.01447 0.06001 0.00000 0.36105 36 A20 0.00249 0.12266 0.00000 0.36163 37 A21 0.01568 0.02180 0.00000 0.36378 38 A22 -0.00001 -0.00085 0.00001 0.36480 39 A23 -0.00845 0.00230 -0.00003 0.44521 40 A24 0.00846 0.00483 -0.00006 0.45444 41 A25 0.07331 0.19361 -0.00022 0.51541 42 A26 0.00892 0.01444 0.00013 0.54664 43 A27 -0.01706 0.00185 0.000001000.00000 44 A28 -0.01445 -0.03125 0.000001000.00000 45 A29 -0.00245 -0.09148 0.000001000.00000 46 A30 -0.01567 -0.00634 0.000001000.00000 47 D1 -0.06168 0.09807 0.000001000.00000 48 D2 -0.06337 0.12710 0.000001000.00000 49 D3 -0.05396 0.21045 0.000001000.00000 50 D4 -0.05565 0.23948 0.000001000.00000 51 D5 0.01089 -0.19505 0.000001000.00000 52 D6 0.00920 -0.16602 0.000001000.00000 53 D7 0.00001 0.05366 0.000001000.00000 54 D8 -0.03925 -0.03572 0.000001000.00000 55 D9 -0.08782 -0.01635 0.000001000.00000 56 D10 0.08784 0.11515 0.000001000.00000 57 D11 0.04858 0.02577 0.000001000.00000 58 D12 0.00001 0.04514 0.000001000.00000 59 D13 0.03926 -0.10131 0.000001000.00000 60 D14 0.00000 -0.19070 0.000001000.00000 61 D15 -0.04858 -0.17132 0.000001000.00000 62 D16 -0.06172 0.10521 0.000001000.00000 63 D17 -0.05399 0.16318 0.000001000.00000 64 D18 0.01087 -0.03766 0.000001000.00000 65 D19 -0.06338 0.07650 0.000001000.00000 66 D20 -0.05566 0.13447 0.000001000.00000 67 D21 0.00921 -0.06638 0.000001000.00000 68 D22 -0.00002 0.07924 0.000001000.00000 69 D23 -0.03925 -0.07463 0.000001000.00000 70 D24 -0.08784 0.04226 0.000001000.00000 71 D25 0.08782 0.02318 0.000001000.00000 72 D26 0.04859 -0.13069 0.000001000.00000 73 D27 0.00000 -0.01380 0.000001000.00000 74 D28 0.03923 0.02951 0.000001000.00000 75 D29 0.00000 -0.12436 0.000001000.00000 76 D30 -0.04859 -0.00747 0.000001000.00000 77 D31 0.06168 0.08160 0.000001000.00000 78 D32 0.06336 0.10231 0.000001000.00000 79 D33 -0.01087 -0.18260 0.000001000.00000 80 D34 -0.00920 -0.16189 0.000001000.00000 81 D35 0.05399 0.19863 0.000001000.00000 82 D36 0.05567 0.21934 0.000001000.00000 83 D37 0.06169 0.14782 0.000001000.00000 84 D38 -0.01090 -0.02631 0.000001000.00000 85 D39 0.05397 0.21251 0.000001000.00000 86 D40 0.06337 0.12761 0.000001000.00000 87 D41 -0.00922 -0.04651 0.000001000.00000 88 D42 0.05566 0.19230 0.000001000.00000 RFO step: Lambda0=2.329435388D-07 Lambda=-3.44674605D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027293 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 0.00018 0.00000 0.00006 0.00006 2.62538 R2 5.94637 -0.00002 0.00000 -0.00009 -0.00009 5.94628 R3 2.03331 0.00002 0.00000 0.00002 0.00002 2.03333 R4 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R5 2.62523 -0.00002 0.00000 0.00013 0.00013 2.62536 R6 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 5.94582 0.00000 0.00000 0.00047 0.00047 5.94629 R8 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R10 2.62552 0.00004 0.00000 -0.00021 -0.00021 2.62531 R11 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R12 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R13 2.62552 -0.00020 0.00000 -0.00022 -0.00022 2.62530 R14 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03336 -0.00002 0.00000 -0.00004 -0.00004 2.03333 A1 1.00800 0.00003 0.00000 -0.00024 -0.00024 1.00775 A2 2.07663 -0.00001 0.00000 0.00043 0.00043 2.07706 A3 2.07449 0.00001 0.00000 0.00022 0.00022 2.07470 A4 2.45468 -0.00002 0.00000 -0.00032 -0.00032 2.45437 A5 1.69446 0.00001 0.00000 -0.00011 -0.00011 1.69435 A6 1.98662 -0.00001 0.00000 -0.00007 -0.00007 1.98655 A7 2.10301 0.00003 0.00000 0.00013 0.00013 2.10315 A8 2.06291 -0.00002 0.00000 -0.00008 -0.00008 2.06283 A9 2.06287 0.00000 0.00000 -0.00005 -0.00005 2.06282 A10 1.00769 -0.00007 0.00000 0.00012 0.00012 1.00781 A11 2.07695 0.00004 0.00000 0.00016 0.00016 2.07711 A12 2.07460 0.00000 0.00000 0.00014 0.00014 2.07474 A13 2.45452 0.00001 0.00000 -0.00009 -0.00009 2.45444 A14 1.69457 0.00000 0.00000 -0.00027 -0.00027 1.69429 A15 1.98648 -0.00001 0.00000 -0.00001 -0.00001 1.98647 A16 1.00806 0.00004 0.00000 -0.00033 -0.00033 1.00773 A17 1.69444 0.00001 0.00000 -0.00001 -0.00001 1.69443 A18 2.45452 -0.00002 0.00000 -0.00016 -0.00016 2.45436 A19 2.07452 0.00002 0.00000 0.00022 0.00022 2.07475 A20 2.07710 -0.00004 0.00000 -0.00010 -0.00010 2.07699 A21 1.98635 0.00001 0.00000 0.00018 0.00018 1.98653 A22 2.10316 -0.00001 0.00000 -0.00001 -0.00001 2.10314 A23 2.06277 0.00001 0.00000 0.00007 0.00007 2.06284 A24 2.06281 0.00000 0.00000 0.00001 0.00001 2.06282 A25 1.00762 -0.00004 0.00000 0.00018 0.00018 1.00779 A26 1.69440 -0.00001 0.00000 0.00002 0.00002 1.69442 A27 2.45423 0.00002 0.00000 0.00011 0.00011 2.45434 A28 2.07487 -0.00001 0.00000 -0.00016 -0.00016 2.07470 A29 2.07725 0.00002 0.00000 -0.00025 -0.00025 2.07700 A30 1.98643 0.00000 0.00000 0.00011 0.00011 1.98654 D1 -0.76305 -0.00003 0.00000 -0.00008 -0.00008 -0.76313 D2 2.02406 -0.00002 0.00000 -0.00007 -0.00007 2.02399 D3 -3.10318 -0.00001 0.00000 0.00048 0.00048 -3.10269 D4 -0.31607 -0.00001 0.00000 0.00050 0.00050 -0.31557 D5 0.62560 0.00000 0.00000 -0.00055 -0.00055 0.62505 D6 -2.87048 0.00000 0.00000 -0.00054 -0.00054 -2.87102 D7 -3.14152 -0.00002 0.00000 -0.00012 -0.00012 3.14154 D8 -1.05040 -0.00001 0.00000 -0.00037 -0.00037 -1.05078 D9 1.43544 0.00001 0.00000 0.00014 0.00014 1.43557 D10 -1.43610 0.00001 0.00000 0.00045 0.00045 -1.43565 D11 0.65502 0.00002 0.00000 0.00020 0.00020 0.65522 D12 3.14086 0.00004 0.00000 0.00071 0.00071 3.14157 D13 1.05112 -0.00002 0.00000 -0.00051 -0.00051 1.05061 D14 -3.14094 -0.00001 0.00000 -0.00076 -0.00076 3.14149 D15 -0.65510 0.00000 0.00000 -0.00025 -0.00025 -0.65535 D16 0.76290 -0.00001 0.00000 0.00023 0.00023 0.76313 D17 3.10268 -0.00003 0.00000 0.00009 0.00009 3.10277 D18 -0.62560 0.00004 0.00000 0.00062 0.00062 -0.62498 D19 -2.02421 -0.00001 0.00000 0.00022 0.00022 -2.02400 D20 0.31557 -0.00003 0.00000 0.00008 0.00008 0.31565 D21 2.87047 0.00003 0.00000 0.00061 0.00061 2.87108 D22 3.14143 0.00001 0.00000 0.00017 0.00017 -3.14159 D23 1.05085 -0.00001 0.00000 -0.00018 -0.00018 1.05067 D24 -1.43541 -0.00001 0.00000 -0.00031 -0.00031 -1.43572 D25 1.43576 0.00001 0.00000 -0.00028 -0.00028 1.43548 D26 -0.65482 0.00000 0.00000 -0.00063 -0.00063 -0.65545 D27 -3.14109 0.00000 0.00000 -0.00075 -0.00075 3.14135 D28 -1.05108 0.00002 0.00000 0.00049 0.00049 -1.05059 D29 3.14153 0.00001 0.00000 0.00014 0.00014 -3.14152 D30 0.65526 0.00001 0.00000 0.00002 0.00002 0.65527 D31 -0.76303 -0.00002 0.00000 -0.00013 -0.00013 -0.76316 D32 2.02390 -0.00002 0.00000 0.00007 0.00007 2.02397 D33 0.62561 0.00000 0.00000 -0.00054 -0.00054 0.62507 D34 -2.87065 0.00000 0.00000 -0.00033 -0.00033 -2.87098 D35 -3.10283 -0.00001 0.00000 0.00008 0.00008 -3.10275 D36 -0.31590 -0.00002 0.00000 0.00028 0.00028 -0.31561 D37 0.76280 -0.00002 0.00000 0.00037 0.00037 0.76317 D38 -0.62522 0.00001 0.00000 0.00009 0.00009 -0.62513 D39 3.10212 -0.00002 0.00000 0.00061 0.00061 3.10273 D40 -2.02412 -0.00002 0.00000 0.00016 0.00016 -2.02397 D41 2.87104 0.00001 0.00000 -0.00012 -0.00012 2.87092 D42 0.31520 -0.00002 0.00000 0.00040 0.00040 0.31560 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000949 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-5.586158D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3161 1.5089 -DE/DX = 0.0002 ! ! R2 R(1,6) 3.1467 5.9359 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1464 1.5528 5.9359 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 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) 1.3894 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3894 1.3161 1.5089 -DE/DX = -0.0002 ! ! R14 R(5,9) 1.0758 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) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.754 29.3678 111.3488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9823 121.8675 109.9726 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8593 121.8227 109.9612 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.643 145.9727 108.3445 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0852 95.2423 109.4122 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8247 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4939 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1961 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1935 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7365 111.3488 29.3678 -DE/DX = -0.0001 ! ! A11 A(2,3,13) 119.0005 109.9726 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8659 109.9612 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6339 108.3445 145.9727 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0915 109.4122 95.2423 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8167 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7579 111.3488 29.3678 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0844 109.4122 95.2423 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6339 108.3445 145.9727 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8613 109.9612 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0088 109.9726 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8095 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.502 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1881 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1904 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7321 29.3678 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0818 95.2423 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6173 145.9727 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8812 121.8227 109.9612 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0179 121.8675 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.814 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -43.7193 -26.8372 -114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 115.9702 152.081 64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -177.7988 -179.1081 125.2257 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.1094 -0.1899 -55.8156 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 35.844 1.0921 6.7722 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -164.4665 -179.9897 -174.2692 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.004 -180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -60.1836 -23.5562 -58.2398 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 82.2446 135.0765 58.9374 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -82.2823 -135.0765 -58.9374 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 37.5301 21.3673 62.8228 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 179.9583 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 60.2247 23.5562 58.2398 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0372 -180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -37.5346 -21.3673 -62.8228 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 43.711 114.6688 26.8372 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 177.7707 -125.2257 179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -35.8443 -6.7722 -1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -115.979 -64.2899 -152.081 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 18.0807 55.8156 0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 164.4657 174.2692 179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0092 180.0 -180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 60.2095 58.2398 23.5562 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -82.2432 -58.9374 -135.0765 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 82.2629 58.9374 135.0765 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -37.5184 -62.8228 -21.3673 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0289 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -60.2225 -58.2398 -23.5562 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -180.0037 180.0 -180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 37.5435 62.8228 21.3673 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -43.7186 -114.6688 -26.8372 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 115.9607 64.2899 152.081 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 35.8448 6.7722 1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -164.4759 -174.2692 -179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -177.7789 125.2257 -179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -18.0996 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 43.7053 26.8372 114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -35.8225 -1.0921 -6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 177.7384 179.1081 -125.2257 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -115.9736 -152.081 -64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 164.4987 179.9897 174.2692 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 18.0596 0.1899 55.8156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362101 -0.203729 0.776959 2 6 0 -1.176058 -1.119519 -0.251028 3 6 0 -0.530054 -0.743319 -1.421950 4 6 0 0.529711 0.086449 1.422021 5 6 0 1.176250 0.462783 0.251251 6 6 0 1.362780 -0.452852 -0.776932 7 1 0 -1.833599 -0.530456 1.687276 8 1 0 -1.228985 -2.167579 -0.013910 9 1 0 1.229085 1.510866 0.014246 10 1 0 1.563749 -1.478414 -0.528288 11 1 0 1.833719 -0.126282 -1.687627 12 1 0 -1.563468 0.821637 0.527779 13 1 0 -0.366731 -1.481230 -2.187834 14 1 0 -0.681907 0.249958 -1.801889 15 1 0 0.681456 -0.906875 1.801868 16 1 0 0.366152 0.824161 2.188058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389259 0.000000 3 C 2.412190 1.389210 0.000000 4 C 2.019718 2.676396 3.146392 0.000000 5 C 2.676533 2.879117 2.676893 1.389367 0.000000 6 C 3.146683 2.677072 2.020702 2.412518 1.389367 7 H 1.075982 2.129877 3.378139 2.456861 3.479638 8 H 2.121297 1.075852 2.121226 3.199305 3.574111 9 H 3.199345 3.574074 3.199777 2.121301 1.075844 10 H 3.448056 2.777089 2.392281 2.705870 2.127459 11 H 4.036514 3.479811 2.457385 3.378698 2.130378 12 H 1.074251 2.127137 2.705268 2.391980 2.776922 13 H 3.378279 2.130039 1.075996 4.036370 3.479815 14 H 2.705357 2.127163 1.074250 3.447949 2.777306 15 H 2.391856 2.776681 3.447827 1.074245 2.127251 16 H 2.456545 3.479287 4.036376 1.076004 2.130275 6 7 8 9 10 6 C 0.000000 7 H 4.036729 0.000000 8 H 3.199959 2.437163 0.000000 9 H 2.121326 4.043026 4.424235 0.000000 10 H 1.074239 4.165252 2.922139 3.056490 0.000000 11 H 1.076009 5.000254 4.043312 2.437664 1.801446 12 H 3.448118 1.801544 3.056260 2.921833 4.023059 13 H 2.457522 4.251135 2.437315 4.043318 2.545753 14 H 2.392744 3.756290 3.056248 2.922349 3.106816 15 H 2.705651 2.545648 2.921679 3.056299 2.556311 16 H 3.378638 2.631478 4.042726 2.437556 3.756943 11 12 13 14 15 11 H 0.000000 12 H 4.165027 0.000000 13 H 2.632123 3.756319 0.000000 14 H 2.546171 2.555645 1.801472 0.000000 15 H 3.756808 3.106564 4.164890 4.022946 0.000000 16 H 4.251826 2.545578 5.000038 4.165071 1.801401 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 -0.978068 1.205027 -0.256744 2 6 0 -1.412479 -0.001521 0.277642 3 6 0 -0.975738 -1.207162 -0.256769 4 6 0 0.975286 1.207294 0.256738 5 6 0 1.412592 0.001639 -0.277584 6 6 0 0.978626 -1.205221 0.256742 7 1 0 -1.303369 2.124086 0.198500 8 1 0 -1.804495 -0.001945 1.279530 9 1 0 1.804562 0.002201 -1.279482 10 1 0 0.824296 -1.277454 1.317380 11 1 0 1.303277 -2.124468 -0.198652 12 1 0 -0.824296 1.276864 -1.317503 13 1 0 -1.298710 -2.127047 0.198498 14 1 0 -0.821797 -1.278780 -1.317516 15 1 0 0.821208 1.278855 1.317465 16 1 0 1.298007 2.127355 -0.198370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907742 4.0339318 2.4717219 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15032 -1.10054 -1.03224 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57219 -0.52886 -0.50793 -0.50757 -0.50296 Alpha occ. eigenvalues -- -0.47899 -0.33719 -0.28101 Alpha virt. eigenvalues -- 0.14408 0.20686 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34114 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57305 0.57352 0.88000 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97948 0.98263 1.06960 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09168 1.12131 1.14700 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28947 1.29575 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34291 1.38375 1.40627 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45966 1.48850 1.61266 1.62719 1.67690 Alpha virt. eigenvalues -- 1.77725 1.95857 2.00056 2.28241 2.30816 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373416 0.438171 -0.112912 0.093585 -0.055869 -0.018439 2 C 0.438171 5.303894 0.438629 -0.055896 -0.052656 -0.055759 3 C -0.112912 0.438629 5.373146 -0.018453 -0.055781 0.093084 4 C 0.093585 -0.055896 -0.018453 5.373330 0.438218 -0.112813 5 C -0.055869 -0.052656 -0.055781 0.438218 5.303724 0.438691 6 C -0.018439 -0.055759 0.093084 -0.112813 0.438691 5.372936 7 H 0.387650 -0.044510 0.003390 -0.010575 0.001085 0.000187 8 H -0.042381 0.407700 -0.042376 0.000216 0.000009 0.000217 9 H 0.000217 0.000010 0.000216 -0.042388 0.407680 -0.042370 10 H 0.000460 -0.006389 -0.020994 0.000557 -0.049712 0.397072 11 H 0.000187 0.001082 -0.010524 0.003383 -0.044460 0.387624 12 H 0.397085 -0.049742 0.000553 -0.021043 -0.006391 0.000461 13 H 0.003389 -0.044497 0.387641 0.000187 0.001082 -0.010525 14 H 0.000549 -0.049753 0.397096 0.000460 -0.006391 -0.020973 15 H -0.021043 -0.006392 0.000461 0.397067 -0.049731 0.000555 16 H -0.010585 0.001086 0.000187 0.387632 -0.044457 0.003384 7 8 9 10 11 12 1 C 0.387650 -0.042381 0.000217 0.000460 0.000187 0.397085 2 C -0.044510 0.407700 0.000010 -0.006389 0.001082 -0.049742 3 C 0.003390 -0.042376 0.000216 -0.020994 -0.010524 0.000553 4 C -0.010575 0.000216 -0.042388 0.000557 0.003383 -0.021043 5 C 0.001085 0.000009 0.407680 -0.049712 -0.044460 -0.006391 6 C 0.000187 0.000217 -0.042370 0.397072 0.387624 0.000461 7 H 0.471789 -0.002382 -0.000016 -0.000011 0.000000 -0.024060 8 H -0.002382 0.468735 0.000004 0.000397 -0.000016 0.002275 9 H -0.000016 0.000004 0.468745 0.002273 -0.002376 0.000398 10 H -0.000011 0.000397 0.002273 0.474383 -0.024091 -0.000005 11 H 0.000000 -0.000016 -0.002376 -0.024091 0.471743 -0.000011 12 H -0.024060 0.002275 0.000398 -0.000005 -0.000011 0.474418 13 H -0.000062 -0.002381 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002275 0.000397 0.000957 -0.000562 0.001857 15 H -0.000563 0.000398 0.002275 0.001854 -0.000042 0.000961 16 H -0.000292 -0.000016 -0.002378 -0.000042 -0.000062 -0.000564 13 14 15 16 1 C 0.003389 0.000549 -0.021043 -0.010585 2 C -0.044497 -0.049753 -0.006392 0.001086 3 C 0.387641 0.397096 0.000461 0.000187 4 C 0.000187 0.000460 0.397067 0.387632 5 C 0.001082 -0.006391 -0.049731 -0.044457 6 C -0.010525 -0.020973 0.000555 0.003384 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002381 0.002275 0.000398 -0.000016 9 H -0.000016 0.000397 0.002275 -0.002378 10 H -0.000562 0.000957 0.001854 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001857 0.000961 -0.000564 13 H 0.471799 -0.024088 -0.000011 0.000000 14 H -0.024088 0.474420 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474446 -0.024078 16 H 0.000000 -0.000011 -0.024078 0.471756 Mulliken charges: 1 1 C -0.433480 2 C -0.224979 3 C -0.433364 4 C -0.433466 5 C -0.225044 6 C -0.433332 7 H 0.218413 8 H 0.207326 9 H 0.207329 10 H 0.223853 11 H 0.218416 12 H 0.223849 13 H 0.218379 14 H 0.223813 15 H 0.223848 16 H 0.218439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008781 2 C -0.017654 3 C 0.008828 4 C 0.008822 5 C -0.017715 6 C 0.008938 Electronic spatial extent (au): = 569.8761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.0002 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3727 YY= -35.6431 ZZ= -36.8773 XY= -0.0104 XZ= -2.0250 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4084 YY= 3.3213 ZZ= 2.0871 XY= -0.0104 XZ= -2.0250 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0085 YYY= -0.0055 ZZZ= -0.0008 XYY= 0.0001 XXY= 0.0020 XXZ= -0.0011 XZZ= -0.0024 YZZ= -0.0012 YYZ= 0.0009 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6200 YYYY= -308.2273 ZZZZ= -86.4944 XXXY= -0.0716 XXXZ= -13.2392 YYYX= -0.0224 YYYZ= -0.0135 ZZZX= -2.6516 ZZZY= -0.0044 XXYY= -111.4749 XXZZ= -73.4582 YYZZ= -68.8262 XXYZ= -0.0045 YYXZ= -4.0240 ZZXY= -0.0019 N-N= 2.317614603423D+02 E-N=-1.001863688369D+03 KE= 2.312266516431D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|LT611|27-Nov-2013|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,-1.3621006376,-0.2037288913,0.7769590544|C,-1.1760575237,-1.1195185 901,-0.251027806|C,-0.5300539365,-0.7433186202,-1.4219497879|C,0.52971 11735,0.0864486726,1.4220208853|C,1.1762497523,0.4627829381,0.25125118 17|C,1.3627796969,-0.4528522644,-0.7769320205|H,-1.8335989923,-0.53045 63756,1.6872756612|H,-1.2289846624,-2.1675793429,-0.0139096146|H,1.229 085376,1.510865694,0.0142455747|H,1.5637494329,-1.478413693,-0.5282878 521|H,1.8337187313,-0.1262823404,-1.6876266874|H,-1.5634679836,0.82163 74615,0.5277790308|H,-0.3667308729,-1.4812298726,-2.1878344899|H,-0.68 19072689,0.2499584577,-1.8018894701|H,0.6814558973,-0.9068752808,1.801 8682238|H,0.3661518277,0.8241607275,2.1880580766||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.6193224|RMSD=9.789e-009|RMSF=5.624e-005|Dipole= -0.0002873,-0.0001408,-0.0001519|Quadrupole=-3.5536409,1.8116618,1.741 9791,-0.9468574,-2.0483254,-0.1970214|PG=C01 [X(C6H10)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 12:47:32 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3621006376,-0.2037288913,0.7769590544 C,0,-1.1760575237,-1.1195185901,-0.251027806 C,0,-0.5300539365,-0.7433186202,-1.4219497879 C,0,0.5297111735,0.0864486726,1.4220208853 C,0,1.1762497523,0.4627829381,0.2512511817 C,0,1.3627796969,-0.4528522644,-0.7769320205 H,0,-1.8335989923,-0.5304563756,1.6872756612 H,0,-1.2289846624,-2.1675793429,-0.0139096146 H,0,1.229085376,1.510865694,0.0142455747 H,0,1.5637494329,-1.478413693,-0.5282878521 H,0,1.8337187313,-0.1262823404,-1.6876266874 H,0,-1.5634679836,0.8216374615,0.5277790308 H,0,-0.3667308729,-1.4812298726,-2.1878344899 H,0,-0.6819072689,0.2499584577,-1.8018894701 H,0,0.6814558973,-0.9068752808,1.8018682238 H,0,0.3661518277,0.8241607275,2.1880580766 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1464 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3894 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.754 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9823 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8593 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.643 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0852 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8247 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4939 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1961 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1935 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7365 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0005 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8659 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6339 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0915 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8167 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7579 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0844 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6339 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8613 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0088 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8095 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.502 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1881 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1904 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7321 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0818 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6173 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8812 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0179 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.814 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -43.7193 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 115.9702 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -177.7988 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -18.1094 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 35.844 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -164.4665 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -179.996 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -60.1836 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 82.2446 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -82.2823 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 37.5301 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 179.9583 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 60.2247 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -179.9628 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -37.5346 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 43.711 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 177.7707 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -35.8443 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -115.979 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 18.0807 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 164.4657 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.9908 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 60.2095 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -82.2432 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 82.2629 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -37.5184 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -179.9711 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -60.2225 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 179.9963 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 37.5435 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -43.7186 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 115.9607 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 35.8448 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -164.4759 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -177.7789 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -18.0996 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 43.7053 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -35.8225 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 177.7384 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -115.9736 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 164.4987 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 18.0596 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 -1.362101 -0.203729 0.776959 2 6 0 -1.176058 -1.119519 -0.251028 3 6 0 -0.530054 -0.743319 -1.421950 4 6 0 0.529711 0.086449 1.422021 5 6 0 1.176250 0.462783 0.251251 6 6 0 1.362780 -0.452852 -0.776932 7 1 0 -1.833599 -0.530456 1.687276 8 1 0 -1.228985 -2.167579 -0.013910 9 1 0 1.229085 1.510866 0.014246 10 1 0 1.563749 -1.478414 -0.528288 11 1 0 1.833719 -0.126282 -1.687627 12 1 0 -1.563468 0.821637 0.527779 13 1 0 -0.366731 -1.481230 -2.187834 14 1 0 -0.681907 0.249958 -1.801889 15 1 0 0.681456 -0.906875 1.801868 16 1 0 0.366152 0.824161 2.188058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389259 0.000000 3 C 2.412190 1.389210 0.000000 4 C 2.019718 2.676396 3.146392 0.000000 5 C 2.676533 2.879117 2.676893 1.389367 0.000000 6 C 3.146683 2.677072 2.020702 2.412518 1.389367 7 H 1.075982 2.129877 3.378139 2.456861 3.479638 8 H 2.121297 1.075852 2.121226 3.199305 3.574111 9 H 3.199345 3.574074 3.199777 2.121301 1.075844 10 H 3.448056 2.777089 2.392281 2.705870 2.127459 11 H 4.036514 3.479811 2.457385 3.378698 2.130378 12 H 1.074251 2.127137 2.705268 2.391980 2.776922 13 H 3.378279 2.130039 1.075996 4.036370 3.479815 14 H 2.705357 2.127163 1.074250 3.447949 2.777306 15 H 2.391856 2.776681 3.447827 1.074245 2.127251 16 H 2.456545 3.479287 4.036376 1.076004 2.130275 6 7 8 9 10 6 C 0.000000 7 H 4.036729 0.000000 8 H 3.199959 2.437163 0.000000 9 H 2.121326 4.043026 4.424235 0.000000 10 H 1.074239 4.165252 2.922139 3.056490 0.000000 11 H 1.076009 5.000254 4.043312 2.437664 1.801446 12 H 3.448118 1.801544 3.056260 2.921833 4.023059 13 H 2.457522 4.251135 2.437315 4.043318 2.545753 14 H 2.392744 3.756290 3.056248 2.922349 3.106816 15 H 2.705651 2.545648 2.921679 3.056299 2.556311 16 H 3.378638 2.631478 4.042726 2.437556 3.756943 11 12 13 14 15 11 H 0.000000 12 H 4.165027 0.000000 13 H 2.632123 3.756319 0.000000 14 H 2.546171 2.555645 1.801472 0.000000 15 H 3.756808 3.106564 4.164890 4.022946 0.000000 16 H 4.251826 2.545578 5.000038 4.165071 1.801401 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 -0.978068 1.205027 -0.256744 2 6 0 -1.412479 -0.001521 0.277642 3 6 0 -0.975738 -1.207162 -0.256769 4 6 0 0.975286 1.207294 0.256738 5 6 0 1.412592 0.001639 -0.277584 6 6 0 0.978626 -1.205221 0.256742 7 1 0 -1.303369 2.124086 0.198500 8 1 0 -1.804495 -0.001945 1.279530 9 1 0 1.804562 0.002201 -1.279482 10 1 0 0.824296 -1.277454 1.317380 11 1 0 1.303277 -2.124468 -0.198652 12 1 0 -0.824296 1.276864 -1.317503 13 1 0 -1.298710 -2.127047 0.198498 14 1 0 -0.821797 -1.278780 -1.317516 15 1 0 0.821208 1.278855 1.317465 16 1 0 1.298007 2.127355 -0.198370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907742 4.0339318 2.4717219 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 231.7614603423 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Boat TS\boat_E_QST2.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=4724635. 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) = -231.619322426 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.69D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-08 6.86D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.46D-09 1.70D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-10 3.81D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.67D-12 5.47D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-14 8.21D-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= 1.45D+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=4700965. 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= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-12 5.55D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15032 -1.10054 -1.03224 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57219 -0.52886 -0.50793 -0.50757 -0.50296 Alpha occ. eigenvalues -- -0.47899 -0.33719 -0.28101 Alpha virt. eigenvalues -- 0.14408 0.20686 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34114 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57305 0.57352 0.88000 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97948 0.98263 1.06960 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09168 1.12131 1.14700 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28947 1.29575 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34291 1.38375 1.40627 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45966 1.48850 1.61266 1.62719 1.67690 Alpha virt. eigenvalues -- 1.77725 1.95857 2.00056 2.28241 2.30816 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373416 0.438171 -0.112912 0.093585 -0.055869 -0.018439 2 C 0.438171 5.303894 0.438629 -0.055896 -0.052656 -0.055759 3 C -0.112912 0.438629 5.373146 -0.018453 -0.055781 0.093084 4 C 0.093585 -0.055896 -0.018453 5.373330 0.438218 -0.112813 5 C -0.055869 -0.052656 -0.055781 0.438218 5.303724 0.438691 6 C -0.018439 -0.055759 0.093084 -0.112813 0.438691 5.372936 7 H 0.387650 -0.044510 0.003390 -0.010575 0.001085 0.000187 8 H -0.042381 0.407700 -0.042376 0.000216 0.000009 0.000217 9 H 0.000217 0.000010 0.000216 -0.042388 0.407680 -0.042370 10 H 0.000460 -0.006389 -0.020994 0.000557 -0.049712 0.397072 11 H 0.000187 0.001082 -0.010524 0.003383 -0.044460 0.387624 12 H 0.397085 -0.049742 0.000553 -0.021043 -0.006391 0.000461 13 H 0.003389 -0.044497 0.387641 0.000187 0.001082 -0.010525 14 H 0.000549 -0.049753 0.397096 0.000460 -0.006391 -0.020973 15 H -0.021043 -0.006392 0.000461 0.397067 -0.049731 0.000555 16 H -0.010585 0.001086 0.000187 0.387632 -0.044457 0.003384 7 8 9 10 11 12 1 C 0.387650 -0.042381 0.000217 0.000460 0.000187 0.397085 2 C -0.044510 0.407700 0.000010 -0.006389 0.001082 -0.049742 3 C 0.003390 -0.042376 0.000216 -0.020994 -0.010524 0.000553 4 C -0.010575 0.000216 -0.042388 0.000557 0.003383 -0.021043 5 C 0.001085 0.000009 0.407680 -0.049712 -0.044460 -0.006391 6 C 0.000187 0.000217 -0.042370 0.397072 0.387624 0.000461 7 H 0.471789 -0.002382 -0.000016 -0.000011 0.000000 -0.024060 8 H -0.002382 0.468735 0.000004 0.000397 -0.000016 0.002275 9 H -0.000016 0.000004 0.468745 0.002273 -0.002376 0.000398 10 H -0.000011 0.000397 0.002273 0.474383 -0.024091 -0.000005 11 H 0.000000 -0.000016 -0.002376 -0.024091 0.471743 -0.000011 12 H -0.024060 0.002275 0.000398 -0.000005 -0.000011 0.474418 13 H -0.000062 -0.002381 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002275 0.000397 0.000957 -0.000562 0.001857 15 H -0.000563 0.000398 0.002275 0.001854 -0.000042 0.000961 16 H -0.000292 -0.000016 -0.002378 -0.000042 -0.000062 -0.000564 13 14 15 16 1 C 0.003389 0.000549 -0.021043 -0.010585 2 C -0.044497 -0.049753 -0.006392 0.001086 3 C 0.387641 0.397096 0.000461 0.000187 4 C 0.000187 0.000460 0.397067 0.387632 5 C 0.001082 -0.006391 -0.049731 -0.044457 6 C -0.010525 -0.020973 0.000555 0.003384 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002381 0.002275 0.000398 -0.000016 9 H -0.000016 0.000397 0.002275 -0.002378 10 H -0.000562 0.000957 0.001854 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001857 0.000961 -0.000564 13 H 0.471799 -0.024088 -0.000011 0.000000 14 H -0.024088 0.474420 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474446 -0.024078 16 H 0.000000 -0.000011 -0.024078 0.471756 Mulliken charges: 1 1 C -0.433480 2 C -0.224979 3 C -0.433364 4 C -0.433466 5 C -0.225044 6 C -0.433332 7 H 0.218413 8 H 0.207326 9 H 0.207329 10 H 0.223853 11 H 0.218416 12 H 0.223849 13 H 0.218379 14 H 0.223813 15 H 0.223848 16 H 0.218439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008781 2 C -0.017654 3 C 0.008828 4 C 0.008822 5 C -0.017715 6 C 0.008938 APT charges: 1 1 C 0.084336 2 C -0.212590 3 C 0.084221 4 C 0.084267 5 C -0.212571 6 C 0.084290 7 H 0.017956 8 H 0.027455 9 H 0.027463 10 H -0.009702 11 H 0.018096 12 H -0.009757 13 H 0.018048 14 H -0.009748 15 H -0.009766 16 H 0.018004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092534 2 C -0.185136 3 C 0.092520 4 C 0.092505 5 C -0.185108 6 C 0.092683 Electronic spatial extent (au): = 569.8761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.0002 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3727 YY= -35.6431 ZZ= -36.8773 XY= -0.0104 XZ= -2.0250 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4084 YY= 3.3213 ZZ= 2.0871 XY= -0.0104 XZ= -2.0250 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0085 YYY= -0.0055 ZZZ= -0.0008 XYY= 0.0001 XXY= 0.0020 XXZ= -0.0011 XZZ= -0.0024 YZZ= -0.0012 YYZ= 0.0009 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6200 YYYY= -308.2273 ZZZZ= -86.4944 XXXY= -0.0716 XXXZ= -13.2392 YYYX= -0.0224 YYYZ= -0.0135 ZZZX= -2.6516 ZZZY= -0.0044 XXYY= -111.4749 XXZZ= -73.4582 YYZZ= -68.8262 XXYZ= -0.0045 YYXZ= -4.0240 ZZXY= -0.0019 N-N= 2.317614603423D+02 E-N=-1.001863687814D+03 KE= 2.312266514601D+02 Exact polarizability: 64.169 -0.011 70.934 -5.809 -0.007 49.761 Approx polarizability: 63.880 -0.009 69.182 -7.404 -0.010 45.875 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 --- -817.9427 -1.4017 -0.0009 -0.0007 -0.0003 1.8825 Low frequencies --- 3.3519 209.5610 396.0480 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0538456 2.5588548 0.4525073 Diagonal vibrational hyperpolarizability: 0.0167172 0.0821083 0.0098466 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 -- -817.9427 209.5607 396.0480 Red. masses -- 9.8851 2.2188 6.7657 Frc consts -- 3.8965 0.0574 0.6253 IR Inten -- 5.8784 1.5751 0.0000 Raman Activ -- 0.0012 0.0000 16.8688 Depolar (P) -- 0.3075 0.7384 0.3852 Depolar (U) -- 0.4704 0.8495 0.5561 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 3 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 5 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 6 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 8 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 9 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 10 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 11 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 12 1 -0.20 0.04 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 13 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 14 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.2512 422.0168 497.0557 Red. masses -- 4.3757 1.9981 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0008 6.3543 0.0000 Raman Activ -- 17.2047 0.0013 3.8815 Depolar (P) -- 0.7500 0.7500 0.5417 Depolar (U) -- 0.8571 0.8571 0.7028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 5 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 6 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 -0.01 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 9 1 -0.01 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 10 1 0.26 -0.23 0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 12 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 13 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 14 1 0.26 0.23 0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 15 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 7 8 9 A A A Frequencies -- 528.1198 574.8364 876.1922 Red. masses -- 1.5773 2.6373 1.6028 Frc consts -- 0.2592 0.5135 0.7250 IR Inten -- 1.2943 0.0000 171.6303 Raman Activ -- 0.0000 36.2419 0.0227 Depolar (P) -- 0.7263 0.7496 0.7246 Depolar (U) -- 0.8414 0.8569 0.8403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 4 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 6 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.38 -0.03 -0.12 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.35 0.00 -0.19 9 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.31 0.00 -0.17 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.35 -0.03 -0.11 12 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.03 0.03 13 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.38 0.03 -0.12 14 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.04 0.03 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.34 0.03 -0.10 10 11 12 A A A Frequencies -- 876.6405 905.3167 909.6533 Red. masses -- 1.3917 1.1817 1.1448 Frc consts -- 0.6302 0.5706 0.5581 IR Inten -- 0.3992 30.2468 0.0031 Raman Activ -- 9.7270 0.0002 0.7407 Depolar (P) -- 0.7219 0.3447 0.7500 Depolar (U) -- 0.8385 0.5127 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 2 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 5 6 0.12 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.29 -0.02 0.15 0.42 0.02 0.17 -0.21 0.11 -0.26 8 1 0.40 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 9 1 -0.43 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 10 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.19 -0.07 11 1 -0.32 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.25 12 1 -0.13 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 13 1 0.29 0.02 0.15 -0.42 0.02 -0.17 0.20 0.11 0.25 14 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 15 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 16 1 -0.32 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1689 1087.1103 1097.0786 Red. masses -- 1.2974 1.9475 1.2731 Frc consts -- 0.7940 1.3560 0.9028 IR Inten -- 3.4756 0.0010 38.3601 Raman Activ -- 0.0001 36.5194 0.0015 Depolar (P) -- 0.3002 0.1282 0.1551 Depolar (U) -- 0.4618 0.2272 0.2686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 4 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 5 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 7 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 0.12 -0.14 0.21 8 1 0.00 -0.20 0.00 0.33 0.00 0.18 -0.42 0.00 -0.16 9 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 10 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 11 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 12 1 0.24 -0.29 0.10 -0.03 -0.09 -0.01 -0.24 0.08 -0.05 13 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 0.12 0.14 0.21 14 1 -0.24 -0.29 -0.10 -0.03 0.09 -0.01 -0.25 -0.08 -0.05 15 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 16 1 0.01 0.15 0.23 0.14 0.22 0.28 0.11 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4921 1135.3205 1137.4135 Red. masses -- 1.0524 1.7033 1.0262 Frc consts -- 0.7605 1.2935 0.7822 IR Inten -- 0.0000 4.3018 2.7783 Raman Activ -- 3.5638 0.0004 0.0001 Depolar (P) -- 0.7500 0.6696 0.5040 Depolar (U) -- 0.8571 0.8021 0.6702 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 3 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 4 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 7 1 -0.25 -0.16 0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 8 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 9 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 10 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 11 1 0.26 0.16 -0.10 -0.31 -0.27 0.09 -0.24 -0.12 0.05 12 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 13 1 0.26 -0.16 -0.10 -0.31 0.26 0.10 0.24 -0.12 -0.06 14 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 15 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 16 1 -0.26 0.16 0.10 -0.32 0.27 0.09 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9889 1222.0144 1247.4679 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0054 1.0303 1.1305 IR Inten -- 0.0001 0.0000 0.0009 Raman Activ -- 21.0066 12.6813 7.7086 Depolar (P) -- 0.6655 0.0868 0.7500 Depolar (U) -- 0.7992 0.1598 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.06 0.01 0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 4 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.06 -0.01 0.02 5 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.02 -0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.07 -0.09 8 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 9 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 10 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.34 0.05 0.05 11 1 0.40 0.20 0.00 -0.03 -0.02 0.01 0.35 0.06 0.09 12 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 13 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 0.35 -0.06 0.09 14 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.34 -0.05 0.05 15 1 0.16 0.00 0.01 0.44 0.03 0.12 -0.33 0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.2575 1367.8115 1391.5528 Red. masses -- 1.3422 1.4594 1.8714 Frc consts -- 1.2700 1.6087 2.1351 IR Inten -- 6.1833 2.9476 0.0000 Raman Activ -- 0.0010 0.0003 23.8975 Depolar (P) -- 0.7228 0.4536 0.2111 Depolar (U) -- 0.8391 0.6241 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 4 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 5 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.24 0.03 -0.14 -0.14 -0.09 0.02 0.12 0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 12 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 14 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.38 0.03 15 1 -0.40 0.08 -0.07 0.20 -0.19 -0.02 0.19 -0.39 -0.03 16 1 -0.24 -0.03 -0.14 0.14 -0.09 -0.02 -0.12 0.10 0.06 25 26 27 A A A Frequencies -- 1411.8369 1414.4292 1575.1977 Red. masses -- 1.3658 1.9613 1.4008 Frc consts -- 1.6040 2.3119 2.0478 IR Inten -- 0.0004 1.1702 4.9088 Raman Activ -- 26.0907 0.0104 0.0001 Depolar (P) -- 0.7500 0.6946 0.5202 Depolar (U) -- 0.8571 0.8198 0.6844 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 4 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 5 6 0.00 0.07 0.00 -0.07 0.00 0.14 0.00 0.12 0.00 6 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 7 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 9 1 0.00 0.61 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 10 1 -0.07 -0.20 0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 11 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 1 0.07 0.19 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 13 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 14 1 -0.08 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 15 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9612 1677.6896 1679.4428 Red. masses -- 1.2442 1.4318 1.2231 Frc consts -- 1.8907 2.3744 2.0325 IR Inten -- 0.0001 0.2008 11.5326 Raman Activ -- 18.3023 0.0011 0.0028 Depolar (P) -- 0.7500 0.7264 0.7491 Depolar (U) -- 0.8571 0.8415 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 3 6 0.00 0.00 -0.02 0.01 0.07 0.02 -0.01 0.06 0.03 4 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 6 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.30 0.07 0.15 -0.31 8 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 10 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 12 1 -0.08 0.26 0.02 0.11 -0.35 -0.03 -0.07 0.32 0.04 13 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 0.07 -0.15 -0.32 14 1 0.08 0.26 -0.02 -0.10 -0.33 0.03 -0.07 -0.33 0.05 15 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.08 -0.33 0.05 16 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.33 31 32 33 A A A Frequencies -- 1680.6905 1731.8976 3299.1513 Red. masses -- 1.2184 2.5154 1.0604 Frc consts -- 2.0278 4.4453 6.8003 IR Inten -- 0.0017 0.0000 19.0229 Raman Activ -- 18.7586 3.3082 0.0038 Depolar (P) -- 0.7470 0.7500 0.5920 Depolar (U) -- 0.8552 0.8571 0.7437 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 -0.03 0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 3 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 0.03 0.01 4 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 5 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 6 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.32 0.16 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.26 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 10 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.26 11 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.32 0.17 12 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.25 13 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.32 0.17 14 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.26 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.25 16 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 -0.11 -0.32 0.17 34 35 36 A A A Frequencies -- 3299.6242 3303.9624 3305.9898 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7923 6.8390 6.8071 IR Inten -- 0.0016 0.0003 42.1813 Raman Activ -- 48.7343 149.5149 0.0011 Depolar (P) -- 0.7500 0.2672 0.1257 Depolar (U) -- 0.8571 0.4217 0.2234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.11 0.32 0.17 0.10 -0.29 -0.15 0.11 -0.31 -0.16 8 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 10 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 -0.06 -0.02 0.33 11 1 0.11 -0.32 -0.17 -0.10 0.30 0.15 0.11 -0.31 -0.16 12 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 -0.06 -0.02 0.34 13 1 0.11 0.32 -0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 14 1 -0.05 0.01 0.32 -0.04 0.01 0.23 0.06 -0.02 -0.33 15 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 0.06 -0.02 -0.33 16 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8874 3319.4580 3372.4244 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0509 7.0353 7.4690 IR Inten -- 26.5395 0.0068 6.2484 Raman Activ -- 0.0851 319.5971 0.0008 Depolar (P) -- 0.1244 0.1419 0.6160 Depolar (U) -- 0.2213 0.2485 0.7624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 4 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 5 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 8 1 -0.23 0.00 0.59 0.21 0.00 -0.51 0.00 0.00 0.00 9 1 -0.23 0.00 0.57 -0.21 0.00 0.53 0.00 0.00 0.00 10 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 11 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 12 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.36 13 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 14 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.36 15 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 16 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.0592 3378.4181 3382.9405 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4935 7.4885 7.4992 IR Inten -- 0.0008 0.0003 43.3169 Raman Activ -- 124.6484 93.4172 0.0029 Depolar (P) -- 0.6439 0.7490 0.5151 Depolar (U) -- 0.7833 0.8565 0.6800 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 0.02 0.05 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 4 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.05 -0.01 0.02 0.04 7 1 -0.09 0.26 0.13 0.10 -0.30 -0.14 0.09 -0.27 -0.13 8 1 -0.06 0.00 0.16 0.00 0.00 -0.01 0.06 0.00 -0.16 9 1 0.06 0.00 -0.16 0.00 0.00 0.01 0.06 0.00 -0.16 10 1 0.05 0.03 -0.32 -0.06 -0.03 0.40 0.06 0.03 -0.36 11 1 0.09 -0.26 -0.13 -0.10 0.30 0.14 0.09 -0.27 -0.13 12 1 -0.05 -0.03 0.31 0.06 0.03 -0.40 0.06 0.03 -0.37 13 1 -0.10 -0.30 0.15 -0.09 -0.26 0.12 0.09 0.27 -0.13 14 1 -0.06 0.03 0.37 -0.05 0.02 0.35 0.06 -0.03 -0.36 15 1 0.06 -0.03 -0.38 0.05 -0.02 -0.34 0.06 -0.03 -0.36 16 1 0.10 0.31 -0.15 0.09 0.25 -0.12 0.09 0.27 -0.13 ------------------- - 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 -- 393.12350 447.39011 730.15545 X 0.99990 -0.00068 -0.01382 Y 0.00068 1.00000 -0.00002 Z 0.01382 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59077 4.03393 2.47172 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.7 (Joules/Mol) 95.77191 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.82 603.21 607.19 715.15 (Kelvin) 759.85 827.06 1260.64 1261.29 1302.55 1308.79 1466.35 1564.11 1578.45 1593.43 1633.47 1636.48 1676.16 1758.20 1794.83 1823.30 1967.97 2002.13 2031.32 2035.05 2266.36 2310.62 2413.82 2416.34 2418.14 2491.81 4746.74 4747.42 4753.66 4756.58 4772.26 4775.95 4852.16 4860.27 4860.78 4867.29 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813720D-57 -57.089525 -131.453490 Total V=0 0.129328D+14 13.111692 30.190786 Vib (Bot) 0.217028D-69 -69.663484 -160.406100 Vib (Bot) 1 0.947941D+00 -0.023219 -0.053463 Vib (Bot) 2 0.451335D+00 -0.345501 -0.795545 Vib (Bot) 3 0.419056D+00 -0.377728 -0.869750 Vib (Bot) 4 0.415430D+00 -0.381502 -0.878441 Vib (Bot) 5 0.331516D+00 -0.479495 -1.104078 Vib (Bot) 6 0.303357D+00 -0.518046 -1.192845 Vib (Bot) 7 0.266457D+00 -0.574372 -1.322541 Vib (V=0) 0.344931D+01 0.537732 1.238175 Vib (V=0) 1 0.157172D+01 0.196376 0.452173 Vib (V=0) 2 0.117358D+01 0.069511 0.160055 Vib (V=0) 3 0.115239D+01 0.061598 0.141835 Vib (V=0) 4 0.115006D+01 0.060722 0.139817 Vib (V=0) 5 0.109992D+01 0.041361 0.095237 Vib (V=0) 6 0.108483D+01 0.035361 0.081423 Vib (V=0) 7 0.106657D+01 0.027989 0.064446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128281D+06 5.108162 11.761977 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000844 0.000059118 0.000079010 2 6 0.000081377 -0.000067274 -0.000133262 3 6 -0.000156940 -0.000044723 -0.000039787 4 6 -0.000062716 -0.000055471 0.000019347 5 6 0.000028001 -0.000079642 -0.000167759 6 6 0.000018183 0.000108912 0.000144118 7 1 0.000006536 0.000035064 0.000035665 8 1 0.000007973 0.000002905 0.000007629 9 1 -0.000002034 0.000002235 -0.000009556 10 1 -0.000012980 0.000003232 0.000011883 11 1 -0.000008428 0.000016891 0.000021552 12 1 -0.000000717 0.000004898 0.000024583 13 1 0.000029385 0.000004637 -0.000001791 14 1 0.000056644 0.000006607 0.000011427 15 1 0.000000585 -0.000004853 0.000008360 16 1 0.000015975 0.000007465 -0.000011417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167759 RMS 0.000056241 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203103 RMS 0.000034706 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 --- -0.27710 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02690 0.02834 0.02949 Eigenvalues --- 0.03103 0.03643 0.03928 0.04884 0.05162 Eigenvalues --- 0.05729 0.07222 0.07925 0.08185 0.08291 Eigenvalues --- 0.08513 0.08844 0.09575 0.14240 0.14940 Eigenvalues --- 0.15551 0.16616 0.29218 0.38966 0.39052 Eigenvalues --- 0.39056 0.39121 0.39256 0.39439 0.39645 Eigenvalues --- 0.39759 0.39760 0.39918 0.46498 0.47687 Eigenvalues --- 0.53282 0.59826 Eigenvectors required to have negative eigenvalues: A1 A16 A10 A25 R10 1 0.25441 0.25435 -0.25432 -0.25431 0.24280 R13 R5 R1 A2 A20 1 -0.24275 -0.24268 0.24268 -0.15554 -0.15545 Angle between quadratic step and forces= 83.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022955 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 0.00018 0.00000 0.00002 0.00002 2.62534 R2 5.94637 -0.00002 0.00000 -0.00003 -0.00003 5.94634 R3 2.03331 0.00002 0.00000 0.00002 0.00002 2.03333 R4 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R5 2.62523 -0.00002 0.00000 0.00011 0.00011 2.62534 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94582 0.00000 0.00000 0.00052 0.00052 5.94634 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R10 2.62552 0.00004 0.00000 -0.00019 -0.00019 2.62534 R11 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R12 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R13 2.62552 -0.00020 0.00000 -0.00019 -0.00019 2.62534 R14 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03336 -0.00002 0.00000 -0.00003 -0.00003 2.03333 A1 1.00800 0.00003 0.00000 -0.00021 -0.00021 1.00778 A2 2.07663 -0.00001 0.00000 0.00044 0.00044 2.07708 A3 2.07449 0.00001 0.00000 0.00026 0.00026 2.07474 A4 2.45468 -0.00002 0.00000 -0.00035 -0.00035 2.45433 A5 1.69446 0.00001 0.00000 -0.00008 -0.00008 1.69437 A6 1.98662 -0.00001 0.00000 -0.00010 -0.00010 1.98651 A7 2.10301 0.00003 0.00000 0.00013 0.00013 2.10314 A8 2.06291 -0.00002 0.00000 -0.00008 -0.00008 2.06283 A9 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A10 1.00769 -0.00007 0.00000 0.00009 0.00009 1.00778 A11 2.07695 0.00004 0.00000 0.00013 0.00013 2.07707 A12 2.07460 0.00000 0.00000 0.00014 0.00014 2.07474 A13 2.45452 0.00001 0.00000 -0.00019 -0.00019 2.45433 A14 1.69457 0.00000 0.00000 -0.00019 -0.00019 1.69437 A15 1.98648 -0.00001 0.00000 0.00004 0.00004 1.98651 A16 1.00806 0.00004 0.00000 -0.00028 -0.00028 1.00778 A17 1.69444 0.00001 0.00000 -0.00007 -0.00007 1.69437 A18 2.45452 -0.00002 0.00000 -0.00019 -0.00019 2.45433 A19 2.07452 0.00002 0.00000 0.00022 0.00022 2.07474 A20 2.07710 -0.00004 0.00000 -0.00002 -0.00002 2.07708 A21 1.98635 0.00001 0.00000 0.00016 0.00016 1.98651 A22 2.10316 -0.00001 0.00000 -0.00001 -0.00001 2.10314 A23 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A24 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A25 1.00762 -0.00004 0.00000 0.00017 0.00017 1.00778 A26 1.69440 -0.00001 0.00000 -0.00003 -0.00003 1.69437 A27 2.45423 0.00002 0.00000 0.00010 0.00010 2.45433 A28 2.07487 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A29 2.07725 0.00002 0.00000 -0.00018 -0.00018 2.07708 A30 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 D1 -0.76305 -0.00003 0.00000 -0.00011 -0.00011 -0.76316 D2 2.02406 -0.00002 0.00000 -0.00010 -0.00010 2.02396 D3 -3.10318 -0.00001 0.00000 0.00049 0.00049 -3.10268 D4 -0.31607 -0.00001 0.00000 0.00050 0.00050 -0.31556 D5 0.62560 0.00000 0.00000 -0.00056 -0.00056 0.62503 D6 -2.87048 0.00000 0.00000 -0.00055 -0.00055 -2.87103 D7 -3.14152 -0.00002 0.00000 -0.00007 -0.00007 3.14159 D8 -1.05040 -0.00001 0.00000 -0.00024 -0.00024 -1.05064 D9 1.43544 0.00001 0.00000 0.00008 0.00008 1.43552 D10 -1.43610 0.00001 0.00000 0.00058 0.00058 -1.43552 D11 0.65502 0.00002 0.00000 0.00041 0.00041 0.65543 D12 3.14086 0.00004 0.00000 0.00073 0.00073 -3.14159 D13 1.05112 -0.00002 0.00000 -0.00048 -0.00048 1.05064 D14 -3.14094 -0.00001 0.00000 -0.00065 -0.00065 3.14159 D15 -0.65510 0.00000 0.00000 -0.00033 -0.00033 -0.65543 D16 0.76290 -0.00001 0.00000 0.00026 0.00026 0.76316 D17 3.10268 -0.00003 0.00000 0.00000 0.00000 3.10268 D18 -0.62560 0.00004 0.00000 0.00057 0.00057 -0.62503 D19 -2.02421 -0.00001 0.00000 0.00026 0.00026 -2.02396 D20 0.31557 -0.00003 0.00000 0.00000 0.00000 0.31556 D21 2.87047 0.00003 0.00000 0.00057 0.00057 2.87103 D22 3.14143 0.00001 0.00000 0.00016 0.00016 -3.14159 D23 1.05085 -0.00001 0.00000 -0.00022 -0.00022 1.05064 D24 -1.43541 -0.00001 0.00000 -0.00010 -0.00010 -1.43552 D25 1.43576 0.00001 0.00000 -0.00024 -0.00024 1.43552 D26 -0.65482 0.00000 0.00000 -0.00061 -0.00061 -0.65543 D27 -3.14109 0.00000 0.00000 -0.00050 -0.00050 -3.14159 D28 -1.05108 0.00002 0.00000 0.00044 0.00044 -1.05064 D29 3.14153 0.00001 0.00000 0.00007 0.00007 3.14159 D30 0.65526 0.00001 0.00000 0.00018 0.00018 0.65543 D31 -0.76303 -0.00002 0.00000 -0.00013 -0.00013 -0.76316 D32 2.02390 -0.00002 0.00000 0.00006 0.00006 2.02396 D33 0.62561 0.00000 0.00000 -0.00058 -0.00058 0.62503 D34 -2.87065 0.00000 0.00000 -0.00039 -0.00039 -2.87103 D35 -3.10283 -0.00001 0.00000 0.00014 0.00014 -3.10268 D36 -0.31590 -0.00002 0.00000 0.00033 0.00033 -0.31556 D37 0.76280 -0.00002 0.00000 0.00036 0.00036 0.76316 D38 -0.62522 0.00001 0.00000 0.00019 0.00019 -0.62503 D39 3.10212 -0.00002 0.00000 0.00056 0.00056 3.10268 D40 -2.02412 -0.00002 0.00000 0.00016 0.00016 -2.02396 D41 2.87104 0.00001 0.00000 -0.00001 -0.00001 2.87103 D42 0.31520 -0.00002 0.00000 0.00037 0.00037 0.31556 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-5.109632D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0002 ! ! R2 R(1,6) 3.1467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1464 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3894 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3894 -DE/DX = -0.0002 ! ! R14 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.754 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9823 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8593 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.643 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0852 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8247 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4939 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1961 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1935 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7365 -DE/DX = -0.0001 ! ! A11 A(2,3,13) 119.0005 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8659 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6339 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0915 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8167 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7579 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0844 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6339 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8613 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0088 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.502 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1881 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1904 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7321 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0818 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6173 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8812 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0179 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.814 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -43.7193 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 115.9702 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -177.7988 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.1094 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 35.844 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -164.4665 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.004 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -60.1836 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 82.2446 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -82.2823 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 37.5301 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -180.0417 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 60.2247 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0372 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -37.5346 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 43.711 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 177.7707 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -35.8443 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -115.979 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 18.0807 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 164.4657 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0092 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 60.2095 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -82.2432 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 82.2629 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -37.5184 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -179.9711 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -60.2225 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9963 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 37.5435 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -43.7186 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 115.9607 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 35.8448 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -164.4759 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -177.7789 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -18.0996 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 43.7053 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -35.8225 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 177.7384 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -115.9736 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 164.4987 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 18.0596 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C6H10|LT611|27-Nov-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.3621006376,-0.2037288913,0.7769590544|C,-1. 1760575237,-1.1195185901,-0.251027806|C,-0.5300539365,-0.7433186202,-1 .4219497879|C,0.5297111735,0.0864486726,1.4220208853|C,1.1762497523,0. 4627829381,0.2512511817|C,1.3627796969,-0.4528522644,-0.7769320205|H,- 1.8335989923,-0.5304563756,1.6872756612|H,-1.2289846624,-2.1675793429, -0.0139096146|H,1.229085376,1.510865694,0.0142455747|H,1.5637494329,-1 .478413693,-0.5282878521|H,1.8337187313,-0.1262823404,-1.6876266874|H, -1.5634679836,0.8216374615,0.5277790308|H,-0.3667308729,-1.4812298726, -2.1878344899|H,-0.6819072689,0.2499584577,-1.8018894701|H,0.681455897 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16776,-0.00001818,-0.00010891,-0.00014412,-0.00000654,-0.00003506,-0.0 0003567,-0.00000797,-0.00000291,-0.00000763,0.00000203,-0.00000223,0.0 0000956,0.00001298,-0.00000323,-0.00001188,0.00000843,-0.00001689,-0.0 0002155,0.00000072,-0.00000490,-0.00002458,-0.00002938,-0.00000464,0.0 0000179,-0.00005664,-0.00000661,-0.00001143,-0.00000059,0.00000485,-0. 00000836,-0.00001598,-0.00000746,0.00001142|||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 12:47:41 2013.