Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_O PT_2.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 -2.90997 -0.03036 0.40598 C -1.78051 0.53371 -0.02346 C -0.55381 -0.29891 -0.59978 C 0.66426 0.17762 0.48885 C -0.0696 1.16924 1.46257 C -0.16283 0.98009 2.77931 H -3.75762 0.56323 0.7382 H -1.70432 1.62285 -0.0353 H -0.48707 2.07977 1.02803 H 0.2366 0.08775 3.25788 H -0.63667 1.70893 3.43162 H -3.03235 -1.1115 0.43775 H -0.23684 -0.03162 -1.61834 H -0.66686 -1.39089 -0.58165 H 1.08443 -0.71321 0.97405 H 1.47809 0.63234 -0.0945 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70015 0.13584 0.50166 C -0.12165 1.05843 1.51303 C -0.24604 0.78578 2.81244 C -2.9023 -0.06171 0.41799 C -1.77503 0.53129 0.02318 C -0.55242 -0.26345 -0.62693 H 1.51221 0.63367 -0.04798 H -0.54991 1.98412 1.12333 H -1.6979 1.61842 0.08934 H -0.66124 -1.35444 -0.68547 H -0.23664 0.07586 -1.62419 H 1.12392 -0.78504 0.92349 H -0.75577 1.4614 3.49431 H 0.16254 -0.12491 3.24666 H -3.02548 -1.14227 0.37256 H -3.74731 0.5068 0.79745 Iteration 1 RMS(Cart)= 0.13467894 RMS(Int)= 0.70531393 Iteration 2 RMS(Cart)= 0.06449779 RMS(Int)= 0.67831036 Iteration 3 RMS(Cart)= 0.06186147 RMS(Int)= 0.66241288 Iteration 4 RMS(Cart)= 0.06535537 RMS(Int)= 0.65332429 Iteration 5 RMS(Cart)= 0.05627175 RMS(Int)= 0.64860406 Iteration 6 RMS(Cart)= 0.04857374 RMS(Int)= 0.64673611 Iteration 7 RMS(Cart)= 0.03588045 RMS(Int)= 0.64667558 Iteration 8 RMS(Cart)= 0.00167012 RMS(Int)= 0.64690308 Iteration 9 RMS(Cart)= 0.00017020 RMS(Int)= 0.64698985 Iteration 10 RMS(Cart)= 0.00007080 RMS(Int)= 0.64702157 Iteration 11 RMS(Cart)= 0.00003042 RMS(Int)= 0.64703323 Iteration 12 RMS(Cart)= 0.00001411 RMS(Int)= 0.64703756 Iteration 13 RMS(Cart)= 0.00000698 RMS(Int)= 0.64703919 Iteration 14 RMS(Cart)= 0.00000360 RMS(Int)= 0.64703982 Iteration 15 RMS(Cart)= 0.00000190 RMS(Int)= 0.64704006 Iteration 16 RMS(Cart)= 0.00000101 RMS(Int)= 0.64704016 Iteration 17 RMS(Cart)= 0.00000055 RMS(Int)= 0.64704021 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.64704022 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.64704023 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.64704024 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.64704024 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64704024 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64704024 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64704024 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64704024 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64704024 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.7685 0.2487 0.2485 0.9995 2 7.1211 5.2031 -1.9235 -1.9180 0.9972 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 3.0059 2.7657 -0.2430 -0.2402 0.9887 6 2.0633 2.0633 0.0000 0.0000 7 3.2158 5.0750 1.8647 1.8592 0.9971 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.9699 2.7440 -0.2250 -0.2259 1.0043 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.7666 0.2485 0.2466 0.9924 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0145 1.3857 0.3654 0.3712 1.0158 18 2.1270 2.1223 -0.0531 -0.0047 0.0889 19 2.1232 2.1134 -0.0485 -0.0098 0.2020 20 1.8025 1.8385 0.0431 0.0360 0.8346 21 1.9070 1.8150 0.0032 -0.0920 22 2.0329 1.9905 -0.0857 -0.0424 0.4951 23 2.1513 2.1525 -0.0008 0.0012 24 2.0766 2.0579 -0.0107 -0.0187 1.7500 25 2.0537 2.0710 0.0114 0.0172 1.5067 26 1.7453 1.3925 -0.3609 -0.3528 0.9777 27 2.0160 2.1087 0.0555 0.0927 1.6702 28 2.0211 2.0994 0.0511 0.0784 1.5344 29 1.8946 1.8257 -0.0545 -0.0689 1.2637 30 1.9195 2.0089 -0.0018 0.0895 31 1.8616 1.9336 0.0857 0.0720 0.8403 32 1.8119 1.4183 -0.3944 -0.3936 0.9981 33 1.9065 2.0033 0.0045 0.0968 34 1.8819 1.8210 -0.0478 -0.0610 1.2754 35 2.0007 2.0921 0.0612 0.0913 1.4915 36 1.9969 2.1057 0.0651 0.1089 1.6729 37 1.8616 1.9348 0.0857 0.0732 0.8546 38 2.1591 2.1540 -0.0050 -0.0050 39 2.0467 2.0676 0.0150 0.0210 1.3999 40 2.0766 2.0602 -0.0104 -0.0164 1.5775 41 1.0088 1.3796 0.3683 0.3708 1.0069 42 1.9014 1.8110 0.0057 -0.0904 43 1.8132 1.8465 0.0375 0.0334 0.8913 44 2.1232 2.1153 -0.0482 -0.0079 0.1638 45 2.1270 2.1215 -0.0528 -0.0055 0.1043 46 2.0329 1.9902 -0.0857 -0.0427 0.4989 47 1.7063 1.9110 0.2032 0.2047 1.0074 48 -1.4958 -1.2963 0.2019 0.1995 0.9880 49 -3.0743 -2.5993 0.4638 0.4750 1.0241 50 0.0067 0.4766 0.4626 0.4699 1.0157 51 0.0624 0.1650 -0.0028 0.1026 52 -3.1397 -3.0423 3.1375 0.0974 0.0310 53 0.0057 0.0028 -0.0028 -0.0029 54 -2.0202 -2.0868 -0.0590 -0.0666 1.1278 55 2.0852 2.0963 0.0182 0.0111 0.6069 56 -2.0797 -2.0932 -0.0208 -0.0136 0.6517 57 2.1777 2.1004 -0.0770 -0.0773 1.0034 58 -0.0001 0.0002 0.0002 0.0003 59 2.0290 2.0912 0.0544 0.0622 1.1418 60 0.0031 0.0016 -0.0018 -0.0016 61 -2.1746 -2.0986 0.0755 0.0761 1.0077 62 -2.1109 -1.9171 0.1923 0.1938 1.0076 63 2.1436 2.6032 0.4638 0.4596 0.9911 64 -0.0502 0.0586 -0.0077 0.1088 65 1.0905 1.2907 0.1943 0.2001 1.0301 66 -0.9382 -0.4722 0.4657 0.4660 1.0006 67 -3.1320 -3.0168 3.1359 0.1152 0.0367 68 0.0000 0.0003 -0.0002 0.0003 69 2.1417 2.0764 -0.0611 -0.0654 1.0694 70 -2.1249 -2.0861 0.0153 0.0388 2.5352 71 2.1181 2.0844 -0.0121 -0.0337 2.7837 72 -2.0233 -2.1227 -0.0731 -0.0994 1.3610 73 -0.0068 -0.0020 0.0034 0.0048 74 -2.1345 -2.0728 0.0572 0.0616 1.0775 75 0.0073 0.0032 -0.0037 -0.0041 76 2.0238 2.1239 0.0727 0.1001 1.3769 77 2.1022 1.9120 -0.1877 -0.1903 1.0138 78 -1.0835 -1.2865 -0.1981 -0.2030 1.0244 79 0.0240 -0.0711 0.0215 -0.0951 -4.4273 80 3.1214 3.0136 -3.1306 -0.1078 0.0344 81 -2.1346 -2.5990 -0.4676 -0.4644 0.9932 82 0.9628 0.4857 -0.4781 -0.4771 0.9980 83 -1.6800 -1.8949 -0.2167 -0.2149 0.9919 84 -0.0467 -0.1574 -0.0056 -0.1106 85 3.0900 2.6094 -0.4718 -0.4806 1.0187 86 1.5065 1.3033 -0.2070 -0.2032 0.9818 87 3.1397 3.0409 -3.1375 -0.0989 0.0315 88 -0.0067 -0.4756 -0.4620 -0.4689 1.0148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.465 1.3335 1.5967 estimate D2E/DX2 ! ! R2 R(1,6) 2.7534 3.7683 1.7327 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4635 1.5907 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.6856 1.7017 3.6752 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4521 1.5716 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.464 1.3335 1.5966 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 79.3933 58.1262 100.0007 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.6 121.8702 115.7901 estimate D2E/DX2 ! ! A3 A(2,1,12) 121.0906 121.6516 116.0989 estimate D2E/DX2 ! ! A4 A(6,1,7) 105.336 103.2739 108.2155 estimate D2E/DX2 ! ! A5 A(6,1,12) 103.9916 109.2634 109.6321 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.0474 116.4777 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.3297 123.2605 123.1675 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.9078 118.9817 117.7544 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.6584 117.671 118.9817 estimate D2E/DX2 ! ! A10 A(2,3,4) 79.7852 100.0 58.649 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.8211 115.5077 121.8702 estimate D2E/DX2 ! ! A12 A(2,3,14) 120.2889 115.7981 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 104.605 108.5509 102.3058 estimate D2E/DX2 ! ! A14 A(4,3,14) 115.1043 109.9765 109.7705 estimate D2E/DX2 ! ! A15 A(13,3,14) 110.7849 106.6601 116.4777 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.2635 103.8156 58.6263 estimate D2E/DX2 ! ! A17 A(3,4,15) 114.778 109.2332 109.7488 estimate D2E/DX2 ! ! A18 A(3,4,16) 104.3329 107.8271 102.3476 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.8676 114.6345 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.6505 114.4129 121.8702 estimate D2E/DX2 ! ! A21 A(15,4,16) 110.8549 106.6601 116.4777 estimate D2E/DX2 ! ! A22 A(4,5,6) 123.4157 123.705 123.1296 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.4669 117.2661 118.9817 estimate D2E/DX2 ! ! A24 A(6,5,9) 118.0403 118.9817 117.7882 estimate D2E/DX2 ! ! A25 A(1,6,5) 79.045 57.7995 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 103.7604 108.9407 109.5947 estimate D2E/DX2 ! ! A27 A(1,6,11) 105.7992 103.8859 108.1791 estimate D2E/DX2 ! ! A28 A(5,6,10) 121.1994 121.6516 116.1316 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5546 121.8702 115.8209 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.0288 116.4777 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 109.4924 97.7658 121.0464 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.2739 -85.7038 -62.5662 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -148.929 -176.1461 -122.994 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 27.3047 0.3843 53.3934 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 9.4533 3.5759 3.2532 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -174.313 -179.8937 179.6405 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.1607 0.3244 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.5633 -115.7492 -122.5129 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.1066 119.4728 121.5617 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -119.9334 -119.1559 -121.5422 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.3426 124.7705 115.9449 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0125 -0.0075 0.0195 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.8154 116.254 122.492 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0914 0.1804 -0.0209 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.2387 -124.5976 -115.9463 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -109.8438 -120.945 -98.9095 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 149.1542 122.8185 175.961 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 3.36 -2.8757 -3.761 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.9492 62.482 84.7453 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -27.0528 -53.7544 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -172.847 -179.4486 179.8937 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0197 0.0 -0.0214 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.9665 122.712 115.7071 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.5241 -121.7472 -119.9934 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.4288 121.3599 119.9724 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -121.6245 -115.928 -124.299 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.115 -0.3873 0.0005 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.7649 -122.2966 -115.7414 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.1818 0.4155 -0.0128 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 121.6913 115.9562 124.2867 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 109.548 120.4499 98.9435 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.7103 -62.0814 -84.7864 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -4.0751 1.3744 3.8361 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 172.6666 178.8431 -179.8937 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -148.911 -122.3023 -175.8859 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 27.8307 55.1664 0.3843 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.5719 -96.2568 -121.0875 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -9.0155 -2.6785 -3.3247 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 149.5068 177.0436 122.9835 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.6734 86.3153 62.6006 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 174.2298 179.8937 -179.6367 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -27.2479 -0.3843 -53.3285 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 -2.637724 0.051186 0.859725 2 6 0 -1.619429 0.514439 -0.086201 3 6 0 -0.871715 -0.384134 -0.966796 4 6 0 1.075572 0.347201 0.731919 5 6 0 -0.017030 1.111703 1.306579 6 6 0 -0.633465 0.793065 2.595719 7 1 0 -3.496483 0.672798 1.126932 8 1 0 -1.457351 1.590446 -0.176263 9 1 0 -0.365047 2.000879 0.777030 10 1 0 -0.392423 -0.132425 3.125374 11 1 0 -1.063677 1.571057 3.232048 12 1 0 -2.779588 -1.014224 1.059584 13 1 0 -0.523803 -0.046627 -1.946753 14 1 0 -1.096214 -1.453962 -0.982149 15 1 0 1.522041 -0.474462 1.298223 16 1 0 1.821252 0.832116 0.096240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465027 0.000000 3 C 2.577687 1.463543 0.000000 4 C 3.727268 2.821403 2.685593 0.000000 5 C 2.862239 2.205503 2.852411 1.452059 0.000000 6 C 2.753382 2.870967 3.759531 2.567753 1.464037 7 H 1.093283 2.240558 3.519973 4.600623 3.511623 8 H 2.199062 1.091866 2.206101 2.964144 2.121919 9 H 2.995531 2.127944 2.997654 2.193642 1.091866 10 H 3.195036 3.498313 4.127825 2.848452 2.235350 11 H 3.227313 3.526482 4.635721 3.510677 2.239175 12 H 1.093237 2.235085 2.853631 4.101597 3.494610 13 H 3.514903 2.230884 1.093283 3.144580 3.490375 14 H 2.834470 2.225102 1.093237 3.301344 3.603547 15 H 4.215713 3.572589 3.296747 1.093237 2.210143 16 H 4.590776 3.460128 3.140283 1.093283 2.218642 6 7 8 9 10 6 C 0.000000 7 H 3.220041 0.000000 8 H 2.999748 2.588136 0.000000 9 H 2.199658 3.419374 1.506769 0.000000 10 H 1.093237 3.778537 3.873391 3.172768 0.000000 11 H 1.093283 3.340198 3.431025 2.588425 1.834070 12 H 3.198725 1.834263 3.171740 3.873073 3.277745 13 H 4.620732 4.336120 2.585761 3.411229 5.074554 14 H 4.250224 3.838310 3.169904 3.945281 4.371902 15 H 2.817149 5.150838 3.913405 3.155956 2.668454 16 H 3.503506 5.419041 3.376175 2.570872 3.873803 11 12 13 14 15 11 H 0.000000 12 H 3.787826 0.000000 13 H 5.452371 3.881092 0.000000 14 H 5.187606 2.682498 1.799640 0.000000 15 H 3.822273 4.341924 3.859844 3.607600 0.000000 16 H 4.324597 5.050221 3.231918 3.860140 1.800400 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 1.328236 1.329116 -0.193450 2 6 0 1.098583 0.029194 0.441976 3 6 0 1.393762 -1.247688 -0.209483 4 6 0 -1.290778 -1.322876 -0.208545 5 6 0 -1.105928 -0.036907 0.439984 6 6 0 -1.423744 1.241414 -0.198996 7 1 0 1.588120 2.215049 0.392084 8 1 0 0.745474 0.020647 1.475133 9 1 0 -0.760713 -0.021206 1.475721 10 1 0 -1.683495 1.295295 -1.259559 11 1 0 -1.750314 2.106810 0.383850 12 1 0 1.592525 1.401327 -1.251800 13 1 0 1.694175 -2.119749 0.377485 14 1 0 1.857978 -1.267483 -1.199068 15 1 0 -1.748116 -1.371718 -1.200324 16 1 0 -1.536412 -2.212489 0.377562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1034498 3.1651256 2.0424272 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 216.3658090676 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 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=4723669. 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) = -231.446338638 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0059 ********************************************************************** 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 -- -11.19400 -11.19168 -11.18598 -11.18579 -11.18409 Alpha occ. eigenvalues -- -11.18347 -1.06375 -1.00904 -0.90468 -0.87869 Alpha occ. eigenvalues -- -0.79739 -0.72715 -0.64443 -0.60873 -0.58804 Alpha occ. eigenvalues -- -0.56634 -0.53452 -0.52504 -0.51254 -0.46985 Alpha occ. eigenvalues -- -0.45505 -0.27641 -0.23639 Alpha virt. eigenvalues -- 0.06142 0.12259 0.24946 0.28356 0.29537 Alpha virt. eigenvalues -- 0.31738 0.32963 0.34204 0.34583 0.35090 Alpha virt. eigenvalues -- 0.36393 0.38554 0.45457 0.49681 0.53154 Alpha virt. eigenvalues -- 0.55437 0.59089 0.83690 0.88798 0.94691 Alpha virt. eigenvalues -- 0.96690 0.98876 0.99969 1.01222 1.01721 Alpha virt. eigenvalues -- 1.04280 1.05582 1.09596 1.11505 1.19193 Alpha virt. eigenvalues -- 1.22077 1.23346 1.26349 1.29267 1.30750 Alpha virt. eigenvalues -- 1.34056 1.34561 1.34922 1.35161 1.37270 Alpha virt. eigenvalues -- 1.41321 1.42872 1.54378 1.61833 1.65723 Alpha virt. eigenvalues -- 1.74860 1.75792 1.94560 1.99812 2.15233 Alpha virt. eigenvalues -- 2.77741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247205 0.467019 -0.069998 -0.002848 -0.024758 0.042244 2 C 0.467019 5.484618 0.446641 -0.028785 -0.258727 -0.024058 3 C -0.069998 0.446641 5.246640 0.057316 -0.027569 -0.002529 4 C -0.002848 -0.028785 0.057316 5.250477 0.443836 -0.071519 5 C -0.024758 -0.258727 -0.027569 0.443836 5.493309 0.467836 6 C 0.042244 -0.024058 -0.002529 -0.071519 0.467836 5.241978 7 H 0.381773 -0.040636 0.001513 -0.000010 0.000207 0.000168 8 H -0.039469 0.400347 -0.039230 0.001145 -0.020811 -0.000009 9 H -0.000012 -0.020971 0.001292 -0.040441 0.401046 -0.038866 10 H -0.000799 0.000487 0.000079 0.000684 -0.043621 0.385923 11 H 0.000187 0.000224 -0.000010 0.001552 -0.040728 0.381577 12 H 0.386070 -0.043735 0.000602 0.000087 0.000513 -0.000772 13 H 0.001683 -0.041593 0.381116 -0.000133 0.000322 -0.000005 14 H 0.000299 -0.043815 0.385558 -0.000047 0.000486 0.000031 15 H 0.000035 0.000508 -0.000004 0.386832 -0.045556 0.000169 16 H -0.000005 0.000310 -0.000216 0.382373 -0.042797 0.001754 7 8 9 10 11 12 1 C 0.381773 -0.039469 -0.000012 -0.000799 0.000187 0.386070 2 C -0.040636 0.400347 -0.020971 0.000487 0.000224 -0.043735 3 C 0.001513 -0.039230 0.001292 0.000079 -0.000010 0.000602 4 C -0.000010 0.001145 -0.040441 0.000684 0.001552 0.000087 5 C 0.000207 -0.020811 0.401046 -0.043621 -0.040728 0.000513 6 C 0.000168 -0.000009 -0.038866 0.385923 0.381577 -0.000772 7 H 0.472570 -0.000579 0.000001 -0.000010 0.000007 -0.026537 8 H -0.000579 0.473131 -0.007498 -0.000017 -0.000005 0.001544 9 H 0.000001 -0.007498 0.473601 0.001533 -0.000598 -0.000019 10 H -0.000010 -0.000017 0.001533 0.471058 -0.026490 -0.000019 11 H 0.000007 -0.000005 -0.000598 -0.026490 0.472276 -0.000010 12 H -0.026537 0.001544 -0.000019 -0.000019 -0.000010 0.472078 13 H -0.000040 -0.000920 0.000018 0.000000 0.000000 0.000008 14 H 0.000017 0.001600 -0.000024 -0.000004 0.000000 0.001187 15 H 0.000000 -0.000026 0.001707 0.001234 0.000020 -0.000004 16 H 0.000000 0.000031 -0.001096 0.000006 -0.000042 0.000000 13 14 15 16 1 C 0.001683 0.000299 0.000035 -0.000005 2 C -0.041593 -0.043815 0.000508 0.000310 3 C 0.381116 0.385558 -0.000004 -0.000216 4 C -0.000133 -0.000047 0.386832 0.382373 5 C 0.000322 0.000486 -0.045556 -0.042797 6 C -0.000005 0.000031 0.000169 0.001754 7 H -0.000040 0.000017 0.000000 0.000000 8 H -0.000920 0.001600 -0.000026 0.000031 9 H 0.000018 -0.000024 0.001707 -0.001096 10 H 0.000000 -0.000004 0.001234 0.000006 11 H 0.000000 0.000000 0.000020 -0.000042 12 H 0.000008 0.001187 -0.000004 0.000000 13 H 0.480839 -0.031048 -0.000005 0.000001 14 H -0.031048 0.479049 -0.000042 -0.000004 15 H -0.000005 -0.000042 0.480271 -0.030784 16 H 0.000001 -0.000004 -0.030784 0.481186 Mulliken charges: 1 1 C -0.388627 2 C -0.297835 3 C -0.381201 4 C -0.380519 5 C -0.302990 6 C -0.383923 7 H 0.211555 8 H 0.230767 9 H 0.230326 10 H 0.209956 11 H 0.212039 12 H 0.209006 13 H 0.209758 14 H 0.206757 15 H 0.205645 16 H 0.209284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031935 2 C -0.067068 3 C 0.035315 4 C 0.034410 5 C -0.072664 6 C 0.038073 Electronic spatial extent (au): = 666.9163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0186 Y= 0.1350 Z= 0.3739 Tot= 0.3980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8363 YY= -37.0957 ZZ= -36.7843 XY= -0.2793 XZ= -0.0110 YZ= -0.3024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2642 YY= 1.4764 ZZ= 1.7878 XY= -0.2793 XZ= -0.0110 YZ= -0.3024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0300 YYY= 0.8433 ZZZ= -0.3398 XYY= -0.0595 XXY= -0.8359 XXZ= -6.5413 XZZ= -0.0571 YZZ= 0.7670 YYZ= 2.6252 XYZ= -0.2364 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -506.3443 YYYY= -348.2780 ZZZZ= -93.3862 XXXY= -4.4979 XXXZ= -0.4038 YYYX= 0.9855 YYYZ= -0.9383 ZZZX= 0.0075 ZZZY= -1.3128 XXYY= -115.4993 XXZZ= -88.6306 YYZZ= -74.9514 XXYZ= 1.5781 YYXZ= 0.1042 ZZXY= -0.0599 N-N= 2.163658090676D+02 E-N=-9.698675262821D+02 KE= 2.300893451892D+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 0.049571389 0.017207545 -0.045185465 2 6 -0.085425866 -0.079566135 -0.047126710 3 6 -0.033663753 0.034804351 0.034456561 4 6 -0.035954455 0.028287311 0.025870666 5 6 0.074309597 -0.015888432 0.095390579 6 6 0.030620760 0.010956302 -0.060594475 7 1 0.021736615 0.001232607 0.004931363 8 1 -0.025402154 -0.026092192 -0.019474604 9 1 0.028951431 -0.005265002 0.028760997 10 1 0.000980018 0.010740903 -0.012111074 11 1 -0.006465107 -0.009172207 -0.019165589 12 1 0.006682134 0.012900844 -0.007036998 13 1 0.007304788 0.006750169 0.020542431 14 1 0.004252640 0.012764358 0.012099991 15 1 -0.015727887 0.004827166 -0.006379194 16 1 -0.021770149 -0.004487590 -0.004978479 ------------------------------------------------------------------- Cartesian Forces: Max 0.095390579 RMS 0.033270892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101938301 RMS 0.026761889 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 --- 0.00555 0.01241 0.01323 0.01693 0.02609 Eigenvalues --- 0.02712 0.02885 0.03406 0.04409 0.04576 Eigenvalues --- 0.04642 0.04736 0.04900 0.05502 0.07314 Eigenvalues --- 0.07476 0.07835 0.07932 0.08154 0.08594 Eigenvalues --- 0.08760 0.09874 0.10098 0.12660 0.15958 Eigenvalues --- 0.15970 0.17041 0.21940 0.33949 0.34432 Eigenvalues --- 0.34436 0.34436 0.34436 0.34440 0.34441 Eigenvalues --- 0.34441 0.34441 0.34598 0.34598 0.35148 Eigenvalues --- 0.35772 0.372021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D30 D26 D27 D14 1 0.21918 0.21658 0.21608 0.21348 0.21194 D11 D15 D12 D28 D23 1 0.20941 0.20893 0.20640 0.20219 0.20107 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.07870 -0.07870 0.00932 0.04409 2 R2 -0.60735 0.60735 0.01136 0.01241 3 R3 0.00382 -0.00382 -0.01148 0.01323 4 R4 0.00281 -0.00281 -0.00078 0.01693 5 R5 -0.07690 0.07690 0.02630 0.02609 6 R6 0.00000 0.00000 -0.03860 0.02712 7 R7 0.58889 -0.58889 0.00602 0.02885 8 R8 -0.00382 0.00382 -0.00185 0.03406 9 R9 -0.00281 0.00281 -0.00037 0.00555 10 R10 -0.07110 0.07110 0.00095 0.04576 11 R11 -0.00281 0.00281 0.00823 0.04642 12 R12 -0.00382 0.00382 0.00495 0.04736 13 R13 0.07862 -0.07862 0.00149 0.04900 14 R14 0.00000 0.00000 0.00508 0.05502 15 R15 0.00281 -0.00281 0.00048 0.07314 16 R16 0.00382 -0.00382 0.00340 0.07476 17 A1 0.11302 -0.11302 0.00686 0.07835 18 A2 -0.01443 0.01443 0.00039 0.07932 19 A3 -0.00628 0.00628 0.00091 0.08154 20 A4 0.01558 -0.01558 0.00674 0.08594 21 A5 -0.00321 0.00321 -0.00167 0.08760 22 A6 -0.02415 0.02415 -0.00763 0.09874 23 A7 0.00011 -0.00011 -0.04138 0.10098 24 A8 -0.00378 0.00378 -0.00076 0.12660 25 A9 0.00366 -0.00366 -0.00058 0.15958 26 A10 -0.11146 0.11146 -0.00057 0.15970 27 A11 0.01872 -0.01872 0.00102 0.17041 28 A12 0.02398 -0.02398 0.03923 0.21940 29 A13 -0.01972 0.01972 0.00883 0.33949 30 A14 0.00182 -0.00182 0.00167 0.34432 31 A15 0.02898 -0.02898 -0.00766 0.34436 32 A16 -0.12167 0.12167 -0.01233 0.34436 33 A17 0.00367 -0.00367 -0.00118 0.34436 34 A18 -0.01751 0.01751 0.00076 0.34440 35 A19 0.02743 -0.02743 -0.00059 0.34441 36 A20 0.02138 -0.02138 -0.01308 0.34441 37 A21 0.02876 -0.02876 -0.00520 0.34441 38 A22 -0.00116 0.00116 -0.01394 0.34598 39 A23 0.00470 -0.00470 -0.01373 0.34598 40 A24 -0.00368 0.00368 -0.00127 0.35148 41 A25 0.11383 -0.11383 -0.05327 0.35772 42 A26 -0.00242 0.00242 -0.07744 0.37202 43 A27 0.01380 -0.01380 0.000001000.00000 44 A28 -0.00602 0.00602 0.000001000.00000 45 A29 -0.01425 0.01425 0.000001000.00000 46 A30 -0.02417 0.02417 0.000001000.00000 47 D1 0.05935 -0.05935 0.000001000.00000 48 D2 0.05912 -0.05912 0.000001000.00000 49 D3 0.14525 -0.14525 0.000001000.00000 50 D4 0.14502 -0.14502 0.000001000.00000 51 D5 -0.00288 0.00288 0.000001000.00000 52 D6 -0.00311 0.00311 0.000001000.00000 53 D7 -0.00106 0.00106 0.000001000.00000 54 D8 -0.01456 0.01456 0.000001000.00000 55 D9 0.00775 -0.00775 0.000001000.00000 56 D10 -0.00874 0.00874 0.000001000.00000 57 D11 -0.02224 0.02224 0.000001000.00000 58 D12 0.00007 -0.00007 0.000001000.00000 59 D13 0.01304 -0.01304 0.000001000.00000 60 D14 -0.00047 0.00047 0.000001000.00000 61 D15 0.02184 -0.02184 0.000001000.00000 62 D16 0.05612 -0.05612 0.000001000.00000 63 D17 0.14423 -0.14423 0.000001000.00000 64 D18 -0.00269 0.00269 0.000001000.00000 65 D19 0.05661 -0.05661 0.000001000.00000 66 D20 0.14473 -0.14473 0.000001000.00000 67 D21 -0.00219 0.00219 0.000001000.00000 68 D22 0.00002 -0.00002 0.000001000.00000 69 D23 -0.02324 0.02324 0.000001000.00000 70 D24 0.00252 -0.00252 0.000001000.00000 71 D25 -0.00144 0.00144 0.000001000.00000 72 D26 -0.02470 0.02470 0.000001000.00000 73 D27 0.00106 -0.00106 0.000001000.00000 74 D28 0.02197 -0.02197 0.000001000.00000 75 D29 -0.00129 0.00129 0.000001000.00000 76 D30 0.02447 -0.02447 0.000001000.00000 77 D31 -0.05462 0.05462 0.000001000.00000 78 D32 -0.05779 0.05779 0.000001000.00000 79 D33 0.00693 -0.00693 0.000001000.00000 80 D34 0.00376 -0.00376 0.000001000.00000 81 D35 -0.14552 0.14552 0.000001000.00000 82 D36 -0.14869 0.14869 0.000001000.00000 83 D37 -0.06375 0.06375 0.000001000.00000 84 D38 0.00018 -0.00018 0.000001000.00000 85 D39 -0.14773 0.14773 0.000001000.00000 86 D40 -0.06085 0.06085 0.000001000.00000 87 D41 0.00308 -0.00308 0.000001000.00000 88 D42 -0.14483 0.14483 0.000001000.00000 RFO step: Lambda0=4.597701232D-02 Lambda=-6.70859518D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.068 Iteration 1 RMS(Cart)= 0.03725447 RMS(Int)= 0.00121674 Iteration 2 RMS(Cart)= 0.00182486 RMS(Int)= 0.00015670 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00015670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76850 -0.10194 0.00000 0.01828 0.01827 2.78677 R2 5.20314 0.04000 0.00000 -0.18947 -0.18948 5.01366 R3 2.06601 -0.01517 0.00000 0.00003 0.00003 2.06604 R4 2.06592 -0.01473 0.00000 -0.00027 -0.00027 2.06565 R5 2.76569 -0.09041 0.00000 -0.03277 -0.03279 2.73290 R6 2.06333 -0.02788 0.00000 -0.00228 -0.00228 2.06105 R7 5.07504 0.03488 0.00000 0.21044 0.21044 5.28548 R8 2.06601 -0.01400 0.00000 -0.00243 -0.00243 2.06358 R9 2.06592 -0.01353 0.00000 -0.00205 -0.00205 2.06387 R10 2.74399 -0.08218 0.00000 -0.02997 -0.02995 2.71405 R11 2.06592 -0.01336 0.00000 -0.00204 -0.00204 2.06388 R12 2.06601 -0.01394 0.00000 -0.00242 -0.00242 2.06358 R13 2.76663 -0.10188 0.00000 0.01829 0.01830 2.78493 R14 2.06333 -0.02746 0.00000 -0.00225 -0.00225 2.06108 R15 2.06592 -0.01474 0.00000 -0.00027 -0.00027 2.06565 R16 2.06601 -0.01514 0.00000 0.00003 0.00003 2.06604 A1 1.38567 0.02466 0.00000 0.04356 0.04349 1.42917 A2 2.12232 -0.00417 0.00000 -0.00561 -0.00620 2.11612 A3 2.11343 -0.00554 0.00000 -0.00303 -0.00332 2.11011 A4 1.83846 0.00174 0.00000 0.00517 0.00528 1.84374 A5 1.81500 -0.02699 0.00000 -0.00572 -0.00571 1.80928 A6 1.99050 0.00911 0.00000 -0.00687 -0.00706 1.98344 A7 2.15251 0.03615 0.00000 0.00325 0.00323 2.15574 A8 2.05788 -0.01708 0.00000 -0.00266 -0.00266 2.05522 A9 2.07098 -0.01811 0.00000 -0.00034 -0.00033 2.07065 A10 1.39251 0.02877 0.00000 -0.03116 -0.03126 1.36126 A11 2.10873 -0.00471 0.00000 0.00549 0.00507 2.11379 A12 2.09944 -0.00873 0.00000 0.00657 0.00619 2.10563 A13 1.82570 -0.00008 0.00000 -0.00692 -0.00681 1.81889 A14 2.00895 -0.03136 0.00000 -0.00522 -0.00515 2.00380 A15 1.93356 0.01332 0.00000 0.01170 0.01150 1.94506 A16 1.41832 0.02579 0.00000 -0.03495 -0.03496 1.38335 A17 2.00325 -0.03075 0.00000 -0.00460 -0.00453 1.99872 A18 1.82095 0.00106 0.00000 -0.00609 -0.00600 1.81496 A19 2.09208 -0.00708 0.00000 0.00791 0.00747 2.09955 A20 2.10575 -0.00445 0.00000 0.00646 0.00596 2.11171 A21 1.93478 0.01231 0.00000 0.01155 0.01133 1.94611 A22 2.15401 0.03538 0.00000 0.00271 0.00271 2.15672 A23 2.06764 -0.01643 0.00000 0.00026 0.00025 2.06789 A24 2.06019 -0.01814 0.00000 -0.00279 -0.00280 2.05739 A25 1.37960 0.02444 0.00000 0.04381 0.04379 1.42339 A26 1.81096 -0.02693 0.00000 -0.00545 -0.00544 1.80552 A27 1.84654 0.00181 0.00000 0.00456 0.00464 1.85118 A28 2.11533 -0.00543 0.00000 -0.00294 -0.00325 2.11207 A29 2.12153 -0.00427 0.00000 -0.00554 -0.00612 2.11541 A30 1.99018 0.00914 0.00000 -0.00688 -0.00706 1.98312 D1 1.91100 -0.03814 0.00000 0.00922 0.00923 1.92023 D2 -1.29632 -0.02166 0.00000 0.01379 0.01380 -1.28252 D3 -2.59930 -0.02128 0.00000 0.04135 0.04126 -2.55804 D4 0.47656 -0.00480 0.00000 0.04591 0.04583 0.52239 D5 0.16499 -0.02128 0.00000 -0.00956 -0.00953 0.15546 D6 -3.04234 -0.00481 0.00000 -0.00499 -0.00496 -3.04729 D7 0.00280 0.00010 0.00000 -0.00037 -0.00037 0.00243 D8 -2.08677 -0.00072 0.00000 -0.00530 -0.00526 -2.09203 D9 2.09626 0.00080 0.00000 0.00301 0.00323 2.09948 D10 -2.09323 -0.00061 0.00000 -0.00333 -0.00354 -2.09678 D11 2.10037 -0.00144 0.00000 -0.00825 -0.00843 2.09194 D12 0.00022 0.00009 0.00000 0.00005 0.00005 0.00027 D13 2.09117 0.00080 0.00000 0.00477 0.00472 2.09589 D14 0.00160 -0.00002 0.00000 -0.00016 -0.00017 0.00143 D15 -2.09856 0.00151 0.00000 0.00814 0.00831 -2.09025 D16 -1.91714 0.03687 0.00000 0.02926 0.02925 -1.88789 D17 2.60323 0.02016 0.00000 0.05555 0.05563 2.65886 D18 0.05864 0.01609 0.00000 0.00617 0.00610 0.06474 D19 1.29066 0.02021 0.00000 0.02474 0.02472 1.31537 D20 -0.47216 0.00351 0.00000 0.05103 0.05110 -0.42106 D21 -3.01675 -0.00056 0.00000 0.00165 0.00157 -3.01518 D22 0.00034 -0.00010 0.00000 0.00002 0.00001 0.00035 D23 2.07636 0.00103 0.00000 -0.00708 -0.00702 2.06933 D24 -2.08609 -0.00081 0.00000 0.00038 0.00026 -2.08582 D25 2.08443 0.00071 0.00000 -0.00004 0.00005 2.08447 D26 -2.12275 0.00184 0.00000 -0.00714 -0.00699 -2.12973 D27 -0.00201 0.00000 0.00000 0.00032 0.00030 -0.00171 D28 -2.07284 -0.00136 0.00000 0.00661 0.00656 -2.06628 D29 0.00317 -0.00022 0.00000 -0.00049 -0.00047 0.00270 D30 2.12391 -0.00206 0.00000 0.00696 0.00681 2.13073 D31 1.91197 -0.03721 0.00000 -0.02875 -0.02872 1.88325 D32 -1.28649 -0.02065 0.00000 -0.02519 -0.02517 -1.31165 D33 -0.07112 -0.01550 0.00000 -0.00454 -0.00446 -0.07558 D34 3.01360 0.00107 0.00000 -0.00098 -0.00090 3.01270 D35 -2.59899 -0.02104 0.00000 -0.05610 -0.05617 -2.65516 D36 0.48574 -0.00447 0.00000 -0.05254 -0.05262 0.43312 D37 -1.89494 0.03803 0.00000 -0.01079 -0.01083 -1.90577 D38 -0.15735 0.02117 0.00000 0.00857 0.00853 -0.14882 D39 2.60939 0.02127 0.00000 -0.04224 -0.04219 2.56720 D40 1.30330 0.02149 0.00000 -0.01443 -0.01446 1.28884 D41 3.04088 0.00463 0.00000 0.00493 0.00490 3.04578 D42 -0.47557 0.00472 0.00000 -0.04588 -0.04581 -0.52138 Item Value Threshold Converged? Maximum Force 0.101938 0.000450 NO RMS Force 0.026762 0.000300 NO Maximum Displacement 0.091854 0.001800 NO RMS Displacement 0.038299 0.001200 NO Predicted change in Energy=-3.449192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602714 0.058088 0.895095 2 6 0 -1.617234 0.508734 -0.105141 3 6 0 -0.918111 -0.388770 -0.997988 4 6 0 1.111813 0.371528 0.769585 5 6 0 0.002286 1.112107 1.301748 6 6 0 -0.671521 0.773225 2.567846 7 1 0 -3.465312 0.675592 1.159516 8 1 0 -1.453180 1.581988 -0.208810 9 1 0 -0.332641 2.002423 0.768143 10 1 0 -0.439189 -0.153454 3.099012 11 1 0 -1.098089 1.550053 3.208069 12 1 0 -2.744470 -1.005475 1.103884 13 1 0 -0.564043 -0.050995 -1.974207 14 1 0 -1.144821 -1.457119 -1.003240 15 1 0 1.548702 -0.451634 1.339098 16 1 0 1.853441 0.852767 0.128599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474695 0.000000 3 C 2.573195 1.446189 0.000000 4 C 3.729840 2.869088 2.796955 0.000000 5 C 2.839427 2.228505 2.896299 1.436212 0.000000 6 C 2.653116 2.847663 3.758485 2.564251 1.473723 7 H 1.093300 2.245571 3.503701 4.603756 3.497857 8 H 2.205064 1.090658 2.189289 3.000277 2.149641 9 H 2.991620 2.154973 3.029818 2.178593 1.090676 10 H 3.095617 3.477481 4.131604 2.847357 2.242031 11 H 3.136831 3.511583 4.634905 3.495539 2.244255 12 H 1.093093 2.241702 2.851978 4.108383 3.473898 13 H 3.521502 2.217187 1.091998 3.242748 3.522132 14 H 2.832840 2.212315 1.092152 3.402831 3.637272 15 H 4.206092 3.609886 3.398689 1.092159 2.199564 16 H 4.590899 3.495508 3.239153 1.092001 2.206878 6 7 8 9 10 6 C 0.000000 7 H 3.130206 0.000000 8 H 2.995815 2.596641 0.000000 9 H 2.205606 3.424511 1.544931 0.000000 10 H 1.093092 3.688683 3.870611 3.176808 0.000000 11 H 1.093301 3.250384 3.435430 2.596881 1.829749 12 H 3.099044 1.829944 3.175777 3.870024 3.165564 13 H 4.617481 4.331917 2.563947 3.433738 5.075789 14 H 4.236875 3.822388 3.156323 3.970626 4.361873 15 H 2.817710 5.142297 3.942453 3.144493 2.671688 16 H 3.511650 5.420637 3.402845 2.551408 3.884840 11 12 13 14 15 11 H 0.000000 12 H 3.697145 0.000000 13 H 5.450188 3.891008 0.000000 14 H 5.174978 2.683810 1.804789 0.000000 15 H 3.808583 4.335134 3.949961 3.708452 0.000000 16 H 4.322137 5.054208 3.329085 3.950469 1.805445 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 1.284808 1.327666 -0.185956 2 6 0 1.111197 0.004387 0.441354 3 6 0 1.442101 -1.240541 -0.216002 4 6 0 -1.354039 -1.308111 -0.215630 5 6 0 -1.116586 -0.052318 0.439583 6 6 0 -1.367335 1.255985 -0.190758 7 1 0 1.554840 2.205434 0.407264 8 1 0 0.766679 -0.026100 1.475720 9 1 0 -0.777825 -0.062425 1.476267 10 1 0 -1.621751 1.330708 -1.251201 11 1 0 -1.694303 2.115942 0.399896 12 1 0 1.542611 1.417670 -1.244393 13 1 0 1.731718 -2.122601 0.358936 14 1 0 1.900403 -1.241926 -1.207340 15 1 0 -1.806900 -1.334225 -1.209132 16 1 0 -1.596350 -2.204886 0.358430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1149121 3.1436024 2.0360476 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 216.2768362760 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: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005251 -0.000191 0.002385 Ang= -0.66 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=4723642. 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) = -231.457147722 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0058 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 0.050161597 0.016462943 -0.018402611 2 6 -0.061485524 -0.081054404 -0.062830885 3 6 -0.054396098 0.040143970 0.031787647 4 6 -0.034952909 0.042378129 0.042757070 5 6 0.088228867 -0.021383229 0.070861662 6 6 0.006414388 0.000920127 -0.055399118 7 1 0.020299342 0.000809613 0.001549260 8 1 -0.023317094 -0.024087875 -0.016182147 9 1 0.025114582 -0.005541225 0.026748163 10 1 0.001680623 0.010829049 -0.012325102 11 1 -0.003232661 -0.007865415 -0.018486150 12 1 0.006848996 0.012790576 -0.007657765 13 1 0.010083981 0.005846913 0.020367585 14 1 0.004840295 0.011872629 0.011243105 15 1 -0.014750688 0.004136288 -0.006709096 16 1 -0.021537696 -0.006258088 -0.007321617 ------------------------------------------------------------------- Cartesian Forces: Max 0.088228867 RMS 0.032286300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102792111 RMS 0.025142619 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 --- -0.09557 0.00550 0.01254 0.01341 0.01704 Eigenvalues --- 0.02616 0.02830 0.02929 0.03484 0.04495 Eigenvalues --- 0.04674 0.04775 0.04955 0.05545 0.07369 Eigenvalues --- 0.07406 0.07824 0.07846 0.08005 0.08646 Eigenvalues --- 0.08783 0.09877 0.10107 0.12595 0.15964 Eigenvalues --- 0.15973 0.17068 0.21873 0.29895 0.33939 Eigenvalues --- 0.34433 0.34436 0.34436 0.34437 0.34440 Eigenvalues --- 0.34441 0.34441 0.34443 0.34598 0.34601 Eigenvalues --- 0.35421 0.370471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D39 D35 1 0.60806 -0.58785 0.14853 0.14760 0.14522 D3 D4 D42 D20 D17 1 -0.14495 -0.14468 0.14452 -0.14450 -0.14401 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07902 -0.07902 -0.02047 -0.09557 2 R2 -0.60806 0.60806 -0.00026 0.00550 3 R3 0.00390 -0.00390 0.00654 0.01254 4 R4 0.00289 -0.00289 -0.00953 0.01341 5 R5 -0.07664 0.07664 0.00049 0.01704 6 R6 0.00015 -0.00015 0.00663 0.02616 7 R7 0.58785 -0.58785 -0.01045 0.02830 8 R8 -0.00375 0.00375 0.04039 0.02929 9 R9 -0.00274 0.00274 -0.00204 0.03484 10 R10 -0.07067 0.07067 0.00577 0.04495 11 R11 -0.00274 0.00274 -0.00568 0.04674 12 R12 -0.00375 0.00375 0.00095 0.04775 13 R13 0.07908 -0.07908 0.00555 0.04955 14 R14 0.00015 -0.00015 0.00647 0.05545 15 R15 0.00289 -0.00289 -0.00045 0.07369 16 R16 0.00390 -0.00390 0.00038 0.07406 17 A1 0.11220 -0.11220 0.00026 0.07824 18 A2 -0.01781 0.01781 -0.00077 0.07846 19 A3 -0.00867 0.00867 -0.00072 0.08005 20 A4 0.01601 -0.01601 0.00459 0.08646 21 A5 0.00335 -0.00335 -0.00177 0.08783 22 A6 -0.02691 0.02691 -0.00514 0.09877 23 A7 -0.00069 0.00069 -0.03948 0.10107 24 A8 -0.00292 0.00292 -0.00064 0.12595 25 A9 0.00359 -0.00359 0.00072 0.15964 26 A10 -0.11244 0.11244 -0.00006 0.15973 27 A11 0.01660 -0.01660 0.00069 0.17068 28 A12 0.02224 -0.02224 0.03475 0.21873 29 A13 -0.01863 0.01863 0.00527 0.29895 30 A14 -0.00375 0.00375 -0.00929 0.33939 31 A15 0.02974 -0.02974 -0.00307 0.34433 32 A16 -0.12214 0.12214 0.00005 0.34436 33 A17 -0.00195 0.00195 -0.00001 0.34436 34 A18 -0.01650 0.01650 -0.01031 0.34437 35 A19 0.02544 -0.02544 -0.00118 0.34440 36 A20 0.01884 -0.01884 0.00005 0.34441 37 A21 0.02946 -0.02946 0.00000 0.34441 38 A22 -0.00179 0.00179 -0.01606 0.34443 39 A23 0.00460 -0.00460 -0.00010 0.34598 40 A24 -0.00295 0.00295 -0.01782 0.34601 41 A25 0.11326 -0.11326 -0.02731 0.35421 42 A26 0.00418 -0.00418 -0.08584 0.37047 43 A27 0.01400 -0.01400 0.000001000.00000 44 A28 -0.00849 0.00849 0.000001000.00000 45 A29 -0.01757 0.01757 0.000001000.00000 46 A30 -0.02692 0.02692 0.000001000.00000 47 D1 0.06003 -0.06003 0.000001000.00000 48 D2 0.05976 -0.05976 0.000001000.00000 49 D3 0.14495 -0.14495 0.000001000.00000 50 D4 0.14468 -0.14468 0.000001000.00000 51 D5 -0.00941 0.00941 0.000001000.00000 52 D6 -0.00968 0.00968 0.000001000.00000 53 D7 -0.00104 0.00104 0.000001000.00000 54 D8 -0.01373 0.01373 0.000001000.00000 55 D9 0.00856 -0.00856 0.000001000.00000 56 D10 -0.00955 0.00955 0.000001000.00000 57 D11 -0.02224 0.02224 0.000001000.00000 58 D12 0.00005 -0.00005 0.000001000.00000 59 D13 0.01221 -0.01221 0.000001000.00000 60 D14 -0.00048 0.00048 0.000001000.00000 61 D15 0.02181 -0.02181 0.000001000.00000 62 D16 0.05544 -0.05544 0.000001000.00000 63 D17 0.14401 -0.14401 0.000001000.00000 64 D18 -0.01091 0.01091 0.000001000.00000 65 D19 0.05593 -0.05593 0.000001000.00000 66 D20 0.14450 -0.14450 0.000001000.00000 67 D21 -0.01041 0.01041 0.000001000.00000 68 D22 -0.00002 0.00002 0.000001000.00000 69 D23 -0.02293 0.02293 0.000001000.00000 70 D24 0.00109 -0.00109 0.000001000.00000 71 D25 -0.00015 0.00015 0.000001000.00000 72 D26 -0.02305 0.02305 0.000001000.00000 73 D27 0.00097 -0.00097 0.000001000.00000 74 D28 0.02166 -0.02166 0.000001000.00000 75 D29 -0.00125 0.00125 0.000001000.00000 76 D30 0.02277 -0.02277 0.000001000.00000 77 D31 -0.05387 0.05387 0.000001000.00000 78 D32 -0.05717 0.05717 0.000001000.00000 79 D33 0.01515 -0.01515 0.000001000.00000 80 D34 0.01184 -0.01184 0.000001000.00000 81 D35 -0.14522 0.14522 0.000001000.00000 82 D36 -0.14853 0.14853 0.000001000.00000 83 D37 -0.06462 0.06462 0.000001000.00000 84 D38 0.00669 -0.00669 0.000001000.00000 85 D39 -0.14760 0.14760 0.000001000.00000 86 D40 -0.06155 0.06155 0.000001000.00000 87 D41 0.00977 -0.00977 0.000001000.00000 88 D42 -0.14452 0.14452 0.000001000.00000 RFO step: Lambda0=4.198313284D-03 Lambda=-5.88831904D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.06967003 RMS(Int)= 0.00235749 Iteration 2 RMS(Cart)= 0.00304917 RMS(Int)= 0.00039104 Iteration 3 RMS(Cart)= 0.00000940 RMS(Int)= 0.00039097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78677 -0.08016 0.00000 -0.07460 -0.07460 2.71217 R2 5.01366 0.01957 0.00000 0.19860 0.19860 5.21226 R3 2.06604 -0.01518 0.00000 -0.01295 -0.01295 2.05309 R4 2.06565 -0.01480 0.00000 -0.01247 -0.01247 2.05317 R5 2.73290 -0.10279 0.00000 -0.06780 -0.06781 2.66509 R6 2.06105 -0.02567 0.00000 -0.02085 -0.02085 2.04019 R7 5.28548 0.04455 0.00000 0.04453 0.04454 5.33002 R8 2.06358 -0.01313 0.00000 -0.01012 -0.01012 2.05346 R9 2.06387 -0.01267 0.00000 -0.00990 -0.00990 2.05397 R10 2.71405 -0.09535 0.00000 -0.06045 -0.06045 2.65360 R11 2.06388 -0.01252 0.00000 -0.00977 -0.00977 2.05411 R12 2.06358 -0.01309 0.00000 -0.01008 -0.01008 2.05350 R13 2.78493 -0.08013 0.00000 -0.07435 -0.07435 2.71058 R14 2.06108 -0.02532 0.00000 -0.02057 -0.02057 2.04051 R15 2.06565 -0.01481 0.00000 -0.01249 -0.01249 2.05316 R16 2.06604 -0.01515 0.00000 -0.01292 -0.01292 2.05312 A1 1.42917 0.02700 0.00000 0.04012 0.03959 1.46875 A2 2.11612 -0.00511 0.00000 -0.00608 -0.00607 2.11005 A3 2.11011 -0.00612 0.00000 -0.00991 -0.00937 2.10074 A4 1.84374 0.00000 0.00000 -0.00659 -0.00626 1.83749 A5 1.80928 -0.02478 0.00000 -0.04170 -0.04160 1.76768 A6 1.98344 0.00938 0.00000 0.01774 0.01734 2.00078 A7 2.15574 0.03240 0.00000 0.02833 0.02823 2.18397 A8 2.05522 -0.01496 0.00000 -0.01116 -0.01155 2.04367 A9 2.07065 -0.01660 0.00000 -0.01482 -0.01521 2.05544 A10 1.36126 0.02129 0.00000 0.07004 0.06972 1.43098 A11 2.11379 -0.00291 0.00000 -0.00778 -0.00850 2.10530 A12 2.10563 -0.00664 0.00000 -0.01455 -0.01328 2.09234 A13 1.81889 0.00067 0.00000 0.00040 0.00070 1.81959 A14 2.00380 -0.02852 0.00000 -0.05437 -0.05443 1.94937 A15 1.94506 0.01169 0.00000 0.01254 0.01192 1.95698 A16 1.38335 0.01882 0.00000 0.06868 0.06834 1.45169 A17 1.99872 -0.02808 0.00000 -0.05480 -0.05486 1.94386 A18 1.81496 0.00157 0.00000 0.00066 0.00093 1.81588 A19 2.09955 -0.00534 0.00000 -0.01354 -0.01227 2.08728 A20 2.11171 -0.00261 0.00000 -0.00741 -0.00809 2.10362 A21 1.94611 0.01089 0.00000 0.01184 0.01123 1.95733 A22 2.15672 0.03185 0.00000 0.02766 0.02754 2.18426 A23 2.06789 -0.01521 0.00000 -0.01296 -0.01335 2.05454 A24 2.05739 -0.01592 0.00000 -0.01264 -0.01303 2.04436 A25 1.42339 0.02674 0.00000 0.03975 0.03921 1.46260 A26 1.80552 -0.02473 0.00000 -0.04178 -0.04169 1.76383 A27 1.85118 0.00007 0.00000 -0.00642 -0.00609 1.84510 A28 2.11207 -0.00601 0.00000 -0.00999 -0.00945 2.10262 A29 2.11541 -0.00519 0.00000 -0.00594 -0.00592 2.10949 A30 1.98312 0.00941 0.00000 0.01777 0.01737 2.00049 D1 1.92023 -0.03303 0.00000 -0.10648 -0.10676 1.81348 D2 -1.28252 -0.01747 0.00000 -0.06140 -0.06146 -1.34398 D3 -2.55804 -0.01710 0.00000 -0.09051 -0.09083 -2.64886 D4 0.52239 -0.00155 0.00000 -0.04543 -0.04553 0.47686 D5 0.15546 -0.02002 0.00000 -0.08149 -0.08149 0.07398 D6 -3.04729 -0.00447 0.00000 -0.03641 -0.03619 -3.08348 D7 0.00243 0.00008 0.00000 0.00005 0.00005 0.00248 D8 -2.09203 0.00034 0.00000 0.00136 0.00183 -2.09020 D9 2.09948 0.00128 0.00000 0.00371 0.00377 2.10325 D10 -2.09678 -0.00111 0.00000 -0.00332 -0.00338 -2.10016 D11 2.09194 -0.00085 0.00000 -0.00201 -0.00159 2.09035 D12 0.00027 0.00009 0.00000 0.00034 0.00034 0.00061 D13 2.09589 -0.00026 0.00000 -0.00118 -0.00165 2.09424 D14 0.00143 0.00001 0.00000 0.00013 0.00013 0.00156 D15 -2.09025 0.00095 0.00000 0.00248 0.00207 -2.08818 D16 -1.88789 0.03559 0.00000 0.09155 0.09164 -1.79625 D17 2.65886 0.02220 0.00000 0.04983 0.05015 2.70901 D18 0.06474 0.01416 0.00000 0.06695 0.06694 0.13169 D19 1.31537 0.01983 0.00000 0.04596 0.04593 1.36131 D20 -0.42106 0.00644 0.00000 0.00423 0.00444 -0.41662 D21 -3.01518 -0.00160 0.00000 0.02136 0.02124 -2.99394 D22 0.00035 -0.00003 0.00000 0.00017 0.00017 0.00052 D23 2.06933 0.00103 0.00000 0.01210 0.01092 2.08025 D24 -2.08582 -0.00057 0.00000 -0.00441 -0.00508 -2.09090 D25 2.08447 0.00052 0.00000 0.00403 0.00470 2.08917 D26 -2.12973 0.00159 0.00000 0.01596 0.01545 -2.11428 D27 -0.00171 -0.00002 0.00000 -0.00055 -0.00054 -0.00225 D28 -2.06628 -0.00122 0.00000 -0.01210 -0.01092 -2.07720 D29 0.00270 -0.00016 0.00000 -0.00017 -0.00017 0.00253 D30 2.13073 -0.00177 0.00000 -0.01668 -0.01616 2.11456 D31 1.88325 -0.03599 0.00000 -0.09205 -0.09216 1.79109 D32 -1.31165 -0.02018 0.00000 -0.04602 -0.04597 -1.35762 D33 -0.07558 -0.01370 0.00000 -0.06612 -0.06615 -0.14173 D34 3.01270 0.00211 0.00000 -0.02009 -0.01996 2.99273 D35 -2.65516 -0.02307 0.00000 -0.05103 -0.05136 -2.70652 D36 0.43312 -0.00726 0.00000 -0.00500 -0.00517 0.42795 D37 -1.90577 0.03310 0.00000 0.10704 0.10730 -1.79847 D38 -0.14882 0.02006 0.00000 0.08185 0.08182 -0.06700 D39 2.56720 0.01729 0.00000 0.09117 0.09145 2.65865 D40 1.28884 0.01737 0.00000 0.06128 0.06137 1.35021 D41 3.04578 0.00433 0.00000 0.03609 0.03589 3.08168 D42 -0.52138 0.00156 0.00000 0.04541 0.04553 -0.47585 Item Value Threshold Converged? Maximum Force 0.102792 0.000450 NO RMS Force 0.025143 0.000300 NO Maximum Displacement 0.279547 0.001800 NO RMS Displacement 0.070200 0.001200 NO Predicted change in Energy=-7.015197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.625743 0.047183 0.842604 2 6 0 -1.704418 0.474671 -0.171429 3 6 0 -0.942087 -0.384545 -0.989699 4 6 0 1.106161 0.381473 0.791664 5 6 0 0.081233 1.140127 1.379724 6 6 0 -0.618642 0.791050 2.582122 7 1 0 -3.481041 0.659952 1.113433 8 1 0 -1.601110 1.538295 -0.325114 9 1 0 -0.201524 2.062958 0.895592 10 1 0 -0.416967 -0.151726 3.083069 11 1 0 -1.050274 1.558510 3.218598 12 1 0 -2.731566 -1.008000 1.078938 13 1 0 -0.588565 -0.053190 -1.962334 14 1 0 -1.118630 -1.456659 -0.961738 15 1 0 1.511038 -0.476438 1.322329 16 1 0 1.847053 0.855398 0.153453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435217 0.000000 3 C 2.525553 1.410307 0.000000 4 C 3.747192 2.972472 2.820524 0.000000 5 C 2.968289 2.457124 2.997661 1.404225 0.000000 6 C 2.758209 2.976752 3.774195 2.519611 1.434378 7 H 1.086448 2.200361 3.458384 4.606898 3.604341 8 H 2.153335 1.079624 2.138527 3.148769 2.428022 9 H 3.153251 2.433081 3.176953 2.132659 1.079793 10 H 3.152449 3.555511 4.113076 2.802634 2.195102 11 H 3.226694 3.618687 4.636478 3.453351 2.199274 12 H 1.086492 2.194713 2.805386 4.091614 3.552008 13 H 3.468118 2.175111 1.086643 3.262749 3.611369 14 H 2.790803 2.167434 1.086913 3.376809 3.696676 15 H 4.197293 3.670842 3.372202 1.086988 2.158917 16 H 4.597177 3.586565 3.259380 1.086664 2.168624 6 7 8 9 10 6 C 0.000000 7 H 3.219870 0.000000 8 H 3.158424 2.524886 0.000000 9 H 2.153165 3.573669 1.929828 0.000000 10 H 1.086484 3.731867 3.984229 3.120304 0.000000 11 H 1.086463 3.338825 3.586325 2.524123 1.828757 12 H 3.156041 1.828925 3.119762 3.983154 3.179169 13 H 4.622308 4.281978 2.497711 3.577098 5.049282 14 H 4.226243 3.790430 3.099650 4.083928 4.307626 15 H 2.780134 5.124049 4.056930 3.092492 2.631131 16 H 3.461535 5.417411 3.547563 2.491112 3.837022 11 12 13 14 15 11 H 0.000000 12 H 3.740570 0.000000 13 H 5.445439 3.841022 0.000000 14 H 5.154719 2.639548 1.803299 0.000000 15 H 3.781160 4.282697 3.921286 3.618418 0.000000 16 H 4.275977 5.029168 3.351765 3.922313 1.803597 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 1.350573 1.290676 -0.186068 2 6 0 1.225638 0.003090 0.435511 3 6 0 1.441055 -1.233159 -0.208110 4 6 0 -1.379138 -1.276356 -0.207718 5 6 0 -1.231171 -0.036219 0.434165 6 6 0 -1.407221 1.243038 -0.190293 7 1 0 1.620904 2.167297 0.396019 8 1 0 0.959191 -0.014147 1.481598 9 1 0 -0.970450 -0.041015 1.481998 10 1 0 -1.615254 1.312752 -1.254394 11 1 0 -1.717390 2.108163 0.389152 12 1 0 1.563407 1.369260 -1.248608 13 1 0 1.722219 -2.113360 0.363717 14 1 0 1.843017 -1.255255 -1.217723 15 1 0 -1.774935 -1.313296 -1.219411 16 1 0 -1.629119 -2.166821 0.362738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2354749 2.9375859 1.9725238 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 215.5054004661 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002120 -0.000047 0.004735 Ang= 0.59 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=4723389. 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) = -231.511422260 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0048 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 0.038816687 0.010883707 -0.018184838 2 6 -0.037969380 -0.048700728 -0.022409018 3 6 -0.031580503 0.020397333 0.019029466 4 6 -0.018258188 0.021075127 0.025430342 5 6 0.038098956 -0.017018066 0.046693304 6 6 0.009289480 0.000367034 -0.042959805 7 1 0.016191134 0.001795259 0.004247384 8 1 -0.008735729 -0.007841060 -0.006208705 9 1 0.009147745 -0.000962247 0.009788360 10 1 0.000772902 0.007505710 -0.007324005 11 1 -0.005766994 -0.006291696 -0.014494481 12 1 0.003630527 0.008602150 -0.004658840 13 1 0.009300534 0.005428757 0.016099489 14 1 0.005847202 0.008069117 0.008878679 15 1 -0.011340374 0.001376403 -0.006703576 16 1 -0.017443998 -0.004686800 -0.007223757 ------------------------------------------------------------------- Cartesian Forces: Max 0.048700728 RMS 0.019134572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056865049 RMS 0.013957539 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.10159 0.00506 0.01224 0.01304 0.01784 Eigenvalues --- 0.01980 0.02740 0.03810 0.04530 0.04942 Eigenvalues --- 0.05026 0.05142 0.05552 0.06565 0.07330 Eigenvalues --- 0.07654 0.07664 0.07846 0.08118 0.08277 Eigenvalues --- 0.08397 0.10046 0.12232 0.14020 0.15998 Eigenvalues --- 0.16000 0.17224 0.27072 0.30187 0.34105 Eigenvalues --- 0.34381 0.34433 0.34436 0.34436 0.34440 Eigenvalues --- 0.34440 0.34441 0.34441 0.34598 0.35016 Eigenvalues --- 0.35673 0.415031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D36 1 0.61217 -0.58378 0.15013 -0.14743 0.14731 D4 D42 D20 D35 D17 1 -0.14536 0.14523 -0.14335 0.14236 -0.14121 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08105 -0.08105 -0.00613 -0.10159 2 R2 -0.61217 0.61217 -0.00008 0.00506 3 R3 0.00433 -0.00433 -0.00654 0.01224 4 R4 0.00330 -0.00330 0.00480 0.01304 5 R5 -0.07377 0.07377 0.00082 0.01784 6 R6 0.00086 -0.00086 -0.01528 0.01980 7 R7 0.58378 -0.58378 0.00058 0.02740 8 R8 -0.00338 0.00338 -0.00004 0.03810 9 R9 -0.00239 0.00239 0.01004 0.04530 10 R10 -0.06805 0.06805 0.00085 0.04942 11 R11 -0.00239 0.00239 0.00176 0.05026 12 R12 -0.00339 0.00339 0.00040 0.05142 13 R13 0.08116 -0.08116 -0.00318 0.05552 14 R14 0.00085 -0.00085 -0.00339 0.06565 15 R15 0.00330 -0.00330 0.00043 0.07330 16 R16 0.00433 -0.00433 -0.00310 0.07654 17 A1 0.11093 -0.11093 -0.00241 0.07664 18 A2 -0.01860 0.01860 -0.00136 0.07846 19 A3 -0.00674 0.00674 0.00801 0.08118 20 A4 0.01657 -0.01657 0.00595 0.08277 21 A5 0.00246 -0.00246 -0.00135 0.08397 22 A6 -0.02661 0.02661 0.00005 0.10046 23 A7 -0.00166 0.00166 -0.00012 0.12232 24 A8 -0.00251 0.00251 -0.00838 0.14020 25 A9 0.00415 -0.00415 -0.00034 0.15998 26 A10 -0.11464 0.11464 0.00015 0.16000 27 A11 0.02025 -0.02025 0.00054 0.17224 28 A12 0.02142 -0.02142 -0.00106 0.27072 29 A13 -0.01974 0.01974 -0.00856 0.30187 30 A14 0.00091 -0.00091 -0.00657 0.34105 31 A15 0.02899 -0.02899 -0.01524 0.34381 32 A16 -0.12427 0.12427 -0.00057 0.34433 33 A17 0.00276 -0.00276 0.00000 0.34436 34 A18 -0.01758 0.01758 0.00000 0.34436 35 A19 0.02428 -0.02428 -0.00091 0.34440 36 A20 0.02250 -0.02250 -0.00047 0.34440 37 A21 0.02880 -0.02880 0.00000 0.34441 38 A22 -0.00258 0.00258 -0.00001 0.34441 39 A23 0.00505 -0.00505 -0.00003 0.34598 40 A24 -0.00249 0.00249 0.01692 0.35016 41 A25 0.11210 -0.11210 -0.00130 0.35673 42 A26 0.00325 -0.00325 -0.05497 0.41503 43 A27 0.01451 -0.01451 0.000001000.00000 44 A28 -0.00651 0.00651 0.000001000.00000 45 A29 -0.01837 0.01837 0.000001000.00000 46 A30 -0.02663 0.02663 0.000001000.00000 47 D1 0.06337 -0.06337 0.000001000.00000 48 D2 0.06129 -0.06129 0.000001000.00000 49 D3 0.14743 -0.14743 0.000001000.00000 50 D4 0.14536 -0.14536 0.000001000.00000 51 D5 -0.00350 0.00350 0.000001000.00000 52 D6 -0.00557 0.00557 0.000001000.00000 53 D7 -0.00099 0.00099 0.000001000.00000 54 D8 -0.01259 0.01259 0.000001000.00000 55 D9 0.00990 -0.00990 0.000001000.00000 56 D10 -0.01087 0.01087 0.000001000.00000 57 D11 -0.02247 0.02247 0.000001000.00000 58 D12 0.00002 -0.00002 0.000001000.00000 59 D13 0.01112 -0.01112 0.000001000.00000 60 D14 -0.00048 0.00048 0.000001000.00000 61 D15 0.02201 -0.02201 0.000001000.00000 62 D16 0.05191 -0.05191 0.000001000.00000 63 D17 0.14121 -0.14121 0.000001000.00000 64 D18 -0.00996 0.00996 0.000001000.00000 65 D19 0.05405 -0.05405 0.000001000.00000 66 D20 0.14335 -0.14335 0.000001000.00000 67 D21 -0.00781 0.00781 0.000001000.00000 68 D22 -0.00014 0.00014 0.000001000.00000 69 D23 -0.02117 0.02117 0.000001000.00000 70 D24 0.00406 -0.00406 0.000001000.00000 71 D25 -0.00323 0.00323 0.000001000.00000 72 D26 -0.02426 0.02426 0.000001000.00000 73 D27 0.00097 -0.00097 0.000001000.00000 74 D28 0.01992 -0.01992 0.000001000.00000 75 D29 -0.00111 0.00111 0.000001000.00000 76 D30 0.02412 -0.02412 0.000001000.00000 77 D31 -0.05032 0.05032 0.000001000.00000 78 D32 -0.05527 0.05527 0.000001000.00000 79 D33 0.01421 -0.01421 0.000001000.00000 80 D34 0.00926 -0.00926 0.000001000.00000 81 D35 -0.14236 0.14236 0.000001000.00000 82 D36 -0.14731 0.14731 0.000001000.00000 83 D37 -0.06796 0.06796 0.000001000.00000 84 D38 0.00076 -0.00076 0.000001000.00000 85 D39 -0.15013 0.15013 0.000001000.00000 86 D40 -0.06305 0.06305 0.000001000.00000 87 D41 0.00566 -0.00566 0.000001000.00000 88 D42 -0.14523 0.14523 0.000001000.00000 RFO step: Lambda0=3.679588792D-04 Lambda=-2.00918472D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.06529325 RMS(Int)= 0.00196606 Iteration 2 RMS(Cart)= 0.00229860 RMS(Int)= 0.00083032 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00083032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71217 -0.05687 0.00000 -0.07201 -0.07199 2.64018 R2 5.21226 -0.00274 0.00000 -0.10572 -0.10569 5.10657 R3 2.05309 -0.01068 0.00000 -0.01566 -0.01566 2.03743 R4 2.05317 -0.00972 0.00000 -0.01350 -0.01350 2.03968 R5 2.66509 -0.05571 0.00000 -0.06001 -0.06000 2.60510 R6 2.04019 -0.00768 0.00000 0.00158 0.00158 2.04178 R7 5.33002 0.00840 0.00000 -0.16306 -0.16309 5.16693 R8 2.05346 -0.00973 0.00000 -0.01381 -0.01381 2.03965 R9 2.05397 -0.00868 0.00000 -0.01158 -0.01158 2.04239 R10 2.65360 -0.05027 0.00000 -0.05097 -0.05098 2.60262 R11 2.05411 -0.00858 0.00000 -0.01146 -0.01146 2.04265 R12 2.05350 -0.00969 0.00000 -0.01377 -0.01377 2.03973 R13 2.71058 -0.05646 0.00000 -0.07080 -0.07083 2.63976 R14 2.04051 -0.00761 0.00000 0.00146 0.00146 2.04197 R15 2.05316 -0.00975 0.00000 -0.01355 -0.01355 2.03961 R16 2.05312 -0.01064 0.00000 -0.01561 -0.01561 2.03751 A1 1.46875 0.01052 0.00000 0.03785 0.03962 1.50837 A2 2.11005 -0.00183 0.00000 -0.00025 0.00008 2.11013 A3 2.10074 -0.00244 0.00000 -0.00600 -0.00614 2.09459 A4 1.83749 -0.00318 0.00000 -0.06052 -0.06142 1.77606 A5 1.76768 -0.01052 0.00000 -0.01589 -0.01644 1.75124 A6 2.00078 0.00516 0.00000 0.02060 0.01970 2.02048 A7 2.18397 0.00776 0.00000 -0.02383 -0.02480 2.15917 A8 2.04367 -0.00382 0.00000 0.01187 0.01123 2.05490 A9 2.05544 -0.00382 0.00000 0.01293 0.01227 2.06771 A10 1.43098 0.00942 0.00000 0.05215 0.05391 1.48489 A11 2.10530 -0.00132 0.00000 0.00437 0.00488 2.11018 A12 2.09234 -0.00201 0.00000 0.00444 0.00503 2.09737 A13 1.81959 -0.00376 0.00000 -0.05430 -0.05589 1.76370 A14 1.94937 -0.01538 0.00000 -0.05970 -0.06065 1.88872 A15 1.95698 0.00786 0.00000 0.02364 0.02072 1.97769 A16 1.45169 0.00726 0.00000 0.04796 0.04965 1.50134 A17 1.94386 -0.01497 0.00000 -0.06026 -0.06116 1.88271 A18 1.81588 -0.00301 0.00000 -0.05328 -0.05480 1.76108 A19 2.08728 -0.00103 0.00000 0.00670 0.00717 2.09445 A20 2.10362 -0.00095 0.00000 0.00561 0.00599 2.10961 A21 1.95733 0.00725 0.00000 0.02297 0.02001 1.97735 A22 2.18426 0.00750 0.00000 -0.02417 -0.02512 2.15914 A23 2.05454 -0.00317 0.00000 0.01364 0.01301 2.06755 A24 2.04436 -0.00427 0.00000 0.01096 0.01035 2.05471 A25 1.46260 0.01061 0.00000 0.03859 0.04030 1.50290 A26 1.76383 -0.01055 0.00000 -0.01588 -0.01640 1.74743 A27 1.84510 -0.00325 0.00000 -0.06097 -0.06186 1.78324 A28 2.10262 -0.00247 0.00000 -0.00696 -0.00710 2.09552 A29 2.10949 -0.00186 0.00000 0.00044 0.00081 2.11030 A30 2.00049 0.00521 0.00000 0.02060 0.01968 2.02017 D1 1.81348 -0.01627 0.00000 -0.09850 -0.09816 1.71531 D2 -1.34398 -0.00654 0.00000 -0.02438 -0.02441 -1.36839 D3 -2.64886 -0.01385 0.00000 -0.14670 -0.14624 -2.79511 D4 0.47686 -0.00411 0.00000 -0.07258 -0.07249 0.40437 D5 0.07398 -0.01016 0.00000 -0.10194 -0.10186 -0.02789 D6 -3.08348 -0.00043 0.00000 -0.02781 -0.02811 -3.11159 D7 0.00248 0.00002 0.00000 -0.00055 -0.00054 0.00194 D8 -2.09020 0.00066 0.00000 0.00005 0.00013 -2.09007 D9 2.10325 0.00074 0.00000 0.00766 0.00708 2.11033 D10 -2.10016 -0.00065 0.00000 -0.00746 -0.00689 -2.10705 D11 2.09035 -0.00001 0.00000 -0.00687 -0.00622 2.08413 D12 0.00061 0.00007 0.00000 0.00074 0.00073 0.00134 D13 2.09424 -0.00063 0.00000 -0.00013 -0.00019 2.09404 D14 0.00156 0.00001 0.00000 0.00047 0.00048 0.00204 D15 -2.08818 0.00009 0.00000 0.00808 0.00743 -2.08075 D16 -1.79625 0.01719 0.00000 0.09288 0.09221 -1.70404 D17 2.70901 0.01612 0.00000 0.12608 0.12577 2.83478 D18 0.13169 0.00457 0.00000 0.05345 0.05327 0.18496 D19 1.36131 0.00739 0.00000 0.01832 0.01797 1.37927 D20 -0.41662 0.00632 0.00000 0.05151 0.05152 -0.36510 D21 -2.99394 -0.00522 0.00000 -0.02111 -0.02098 -3.01492 D22 0.00052 -0.00007 0.00000 0.00010 0.00010 0.00062 D23 2.08025 0.00038 0.00000 0.02070 0.01966 2.09991 D24 -2.09090 -0.00066 0.00000 -0.01593 -0.01494 -2.10584 D25 2.08917 0.00064 0.00000 0.01662 0.01560 2.10477 D26 -2.11428 0.00108 0.00000 0.03722 0.03516 -2.07911 D27 -0.00225 0.00004 0.00000 0.00059 0.00056 -0.00169 D28 -2.07720 -0.00053 0.00000 -0.02077 -0.01970 -2.09691 D29 0.00253 -0.00008 0.00000 -0.00016 -0.00014 0.00239 D30 2.11456 -0.00112 0.00000 -0.03679 -0.03474 2.07982 D31 1.79109 -0.01743 0.00000 -0.09251 -0.09189 1.69920 D32 -1.35762 -0.00765 0.00000 -0.01943 -0.01908 -1.37670 D33 -0.14173 -0.00416 0.00000 -0.05055 -0.05037 -0.19210 D34 2.99273 0.00563 0.00000 0.02254 0.02245 3.01518 D35 -2.70652 -0.01674 0.00000 -0.12664 -0.12639 -2.83291 D36 0.42795 -0.00695 0.00000 -0.05356 -0.05357 0.37437 D37 -1.79847 0.01623 0.00000 0.09760 0.09727 -1.70120 D38 -0.06700 0.01017 0.00000 0.10159 0.10149 0.03449 D39 2.65865 0.01386 0.00000 0.14592 0.14545 2.80411 D40 1.35021 0.00650 0.00000 0.02488 0.02495 1.37516 D41 3.08168 0.00043 0.00000 0.02888 0.02916 3.11084 D42 -0.47585 0.00412 0.00000 0.07320 0.07313 -0.40272 Item Value Threshold Converged? Maximum Force 0.056865 0.000450 NO RMS Force 0.013958 0.000300 NO Maximum Displacement 0.192479 0.001800 NO RMS Displacement 0.065793 0.001200 NO Predicted change in Energy=-3.104379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581398 0.052020 0.832308 2 6 0 -1.734086 0.483354 -0.191391 3 6 0 -0.937851 -0.362948 -0.933149 4 6 0 1.050236 0.378092 0.791478 5 6 0 0.097998 1.166056 1.399069 6 6 0 -0.615492 0.781573 2.536800 7 1 0 -3.401908 0.665889 1.167504 8 1 0 -1.664733 1.546283 -0.372416 9 1 0 -0.157316 2.110828 0.940986 10 1 0 -0.411121 -0.167673 3.008059 11 1 0 -1.110158 1.514132 3.154202 12 1 0 -2.657442 -0.999633 1.063044 13 1 0 -0.521334 -0.046572 -1.877281 14 1 0 -1.067023 -1.433484 -0.859883 15 1 0 1.409818 -0.513341 1.285890 16 1 0 1.766726 0.804481 0.105989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397121 0.000000 3 C 2.447506 1.378558 0.000000 4 C 3.646472 2.954583 2.734222 0.000000 5 C 2.956596 2.520353 2.974909 1.377249 0.000000 6 C 2.702282 2.963648 3.668023 2.446139 1.396899 7 H 1.078160 2.159062 3.397474 4.477255 3.543040 8 H 2.127078 1.080463 2.118477 3.176536 2.527836 9 H 3.182244 2.533210 3.200186 2.117288 1.080564 10 H 3.080952 3.522862 3.981042 2.710471 2.151019 11 H 3.113441 3.555950 4.501062 3.397109 2.159001 12 H 1.079350 2.150685 2.710562 3.964688 3.520734 13 H 3.405210 2.143317 1.079335 3.126091 3.548029 14 H 2.713589 2.136848 1.080787 3.239072 3.635623 15 H 4.056498 3.613847 3.233930 1.080923 2.134023 16 H 4.472127 3.528065 3.123690 1.079380 2.141833 6 7 8 9 10 6 C 0.000000 7 H 3.106842 0.000000 8 H 3.185785 2.482786 0.000000 9 H 2.126844 3.559008 2.077509 0.000000 10 H 1.079315 3.609332 3.992093 3.086872 0.000000 11 H 1.078203 3.149381 3.570101 2.482393 1.827151 12 H 3.084511 1.827322 3.086699 3.992555 3.085644 13 H 4.492081 4.251590 2.471673 3.567844 4.888083 14 H 4.080173 3.737560 3.077969 4.078339 4.122313 15 H 2.709881 4.955533 4.055230 3.075895 2.530053 16 H 3.403576 5.278333 3.543170 2.470971 3.756342 11 12 13 14 15 11 H 0.000000 12 H 3.617463 0.000000 13 H 5.300785 3.757232 0.000000 14 H 4.980279 2.532846 1.804550 0.000000 15 H 3.735172 4.102285 3.735354 3.403784 0.000000 16 H 4.251078 4.872786 3.145293 3.737851 1.804495 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 1.328720 1.245754 -0.193376 2 6 0 1.257449 0.006282 0.447388 3 6 0 1.391600 -1.200918 -0.204602 4 6 0 -1.342390 -1.236542 -0.205133 5 6 0 -1.262700 -0.025754 0.446369 6 6 0 -1.373315 1.209387 -0.196685 7 1 0 1.535707 2.145680 0.363146 8 1 0 1.032999 -0.001268 1.504253 9 1 0 -1.044387 -0.023796 1.504648 10 1 0 -1.562252 1.251168 -1.258513 11 1 0 -1.613376 2.102713 0.357265 12 1 0 1.523079 1.294825 -1.253948 13 1 0 1.610211 -2.105208 0.342604 14 1 0 1.730050 -1.229442 -1.230633 15 1 0 -1.673411 -1.276316 -1.233353 16 1 0 -1.534797 -2.147606 0.340764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4141894 3.0154780 2.0538219 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 219.0157787992 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= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002294 0.000003 0.001786 Ang= 0.33 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=4723793. 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) = -231.543058033 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 0.022815020 0.010393594 -0.003485440 2 6 -0.029136142 -0.024906455 -0.011599690 3 6 -0.006147266 0.008344193 0.003845486 4 6 -0.004119127 0.007442584 0.003764449 5 6 0.020815339 -0.005444361 0.032289588 6 6 -0.002456453 0.000996246 -0.025459316 7 1 0.009382347 0.001729296 0.004560590 8 1 -0.006268614 -0.006958937 -0.004641879 9 1 0.007417256 -0.001819437 0.007310659 10 1 -0.000220756 0.003573707 -0.003085925 11 1 -0.005502400 -0.003749214 -0.008250788 12 1 0.001385189 0.004198188 -0.001586590 13 1 0.007022712 0.004300247 0.009906012 14 1 0.004668727 0.004614030 0.006946131 15 1 -0.008371955 -0.000259717 -0.004602578 16 1 -0.011283878 -0.002453965 -0.005910710 ------------------------------------------------------------------- Cartesian Forces: Max 0.032289588 RMS 0.010821028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025549598 RMS 0.007417380 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12579 -0.00002 0.00489 0.01276 0.01548 Eigenvalues --- 0.01852 0.02783 0.03884 0.04576 0.05111 Eigenvalues --- 0.05263 0.05316 0.05693 0.06619 0.07413 Eigenvalues --- 0.07708 0.07829 0.07954 0.08020 0.08172 Eigenvalues --- 0.08241 0.09972 0.12235 0.14086 0.15960 Eigenvalues --- 0.15975 0.17150 0.27522 0.32132 0.34112 Eigenvalues --- 0.34433 0.34436 0.34436 0.34438 0.34440 Eigenvalues --- 0.34441 0.34441 0.34446 0.34598 0.35419 Eigenvalues --- 0.35703 0.425341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R13 1 0.58957 -0.55889 0.18094 -0.17868 -0.17825 R10 D35 D17 D36 D20 1 0.17450 0.13109 -0.12811 0.12643 -0.12556 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08168 -0.17868 -0.00031 -0.12579 2 R2 -0.60510 0.58957 -0.03165 -0.00002 3 R3 0.00457 0.00205 0.00028 0.00489 4 R4 0.00349 0.00308 -0.00158 0.01276 5 R5 -0.07282 0.18094 0.00838 0.01548 6 R6 0.00055 -0.00624 -0.00011 0.01852 7 R7 0.58669 -0.55889 0.00043 0.02783 8 R8 -0.00316 0.00189 -0.00011 0.03884 9 R9 -0.00222 0.00082 -0.01318 0.04576 10 R10 -0.06718 0.17450 0.00051 0.05111 11 R11 -0.00222 0.00088 -0.00051 0.05263 12 R12 -0.00316 0.00198 0.00152 0.05316 13 R13 0.08179 -0.17825 0.00170 0.05693 14 R14 0.00055 -0.00596 -0.00659 0.06619 15 R15 0.00349 0.00308 0.00034 0.07413 16 R16 0.00456 0.00202 -0.00018 0.07708 17 A1 0.11100 -0.10948 0.00777 0.07829 18 A2 -0.01518 0.01798 -0.00026 0.07954 19 A3 -0.00614 0.02157 -0.00631 0.08020 20 A4 0.01574 0.01142 0.00044 0.08172 21 A5 0.00327 -0.01411 -0.00284 0.08241 22 A6 -0.02567 0.00204 -0.00001 0.09972 23 A7 -0.00058 0.02089 -0.00014 0.12235 24 A8 -0.00286 -0.01134 -0.01115 0.14086 25 A9 0.00361 -0.00941 0.00010 0.15960 26 A10 -0.11576 0.11859 0.00032 0.15975 27 A11 0.01699 -0.02098 -0.00092 0.17150 28 A12 0.01738 -0.02915 0.01258 0.27522 29 A13 -0.01549 0.00436 -0.01267 0.32132 30 A14 0.00215 -0.00864 -0.00268 0.34112 31 A15 0.02628 -0.00510 -0.00962 0.34433 32 A16 -0.12514 0.12167 -0.00001 0.34436 33 A17 0.00415 -0.00854 -0.00084 0.34436 34 A18 -0.01322 0.00420 -0.00023 0.34438 35 A19 0.01967 -0.02914 0.00012 0.34440 36 A20 0.01867 -0.02323 0.00000 0.34441 37 A21 0.02609 -0.00540 -0.00031 0.34441 38 A22 -0.00129 0.01970 -0.00412 0.34446 39 A23 0.00450 -0.00789 -0.00005 0.34598 40 A24 -0.00288 -0.01153 -0.00756 0.35419 41 A25 0.11221 -0.10904 0.00001 0.35703 42 A26 0.00415 -0.01471 -0.05307 0.42534 43 A27 0.01355 0.01289 0.000001000.00000 44 A28 -0.00592 0.02160 0.000001000.00000 45 A29 -0.01497 0.01738 0.000001000.00000 46 A30 -0.02573 0.00189 0.000001000.00000 47 D1 0.06743 -0.06885 0.000001000.00000 48 D2 0.06393 -0.07143 0.000001000.00000 49 D3 0.15129 -0.11995 0.000001000.00000 50 D4 0.14780 -0.12253 0.000001000.00000 51 D5 0.00001 0.00965 0.000001000.00000 52 D6 -0.00349 0.00707 0.000001000.00000 53 D7 -0.00092 0.00075 0.000001000.00000 54 D8 -0.01372 -0.00266 0.000001000.00000 55 D9 0.00804 -0.00377 0.000001000.00000 56 D10 -0.00898 0.00424 0.000001000.00000 57 D11 -0.02177 0.00082 0.000001000.00000 58 D12 -0.00001 -0.00029 0.000001000.00000 59 D13 0.01230 0.00313 0.000001000.00000 60 D14 -0.00050 -0.00028 0.000001000.00000 61 D15 0.02127 -0.00140 0.000001000.00000 62 D16 0.05408 -0.05312 0.000001000.00000 63 D17 0.14044 -0.12811 0.000001000.00000 64 D18 -0.00924 0.00313 0.000001000.00000 65 D19 0.05740 -0.05057 0.000001000.00000 66 D20 0.14377 -0.12556 0.000001000.00000 67 D21 -0.00592 0.00568 0.000001000.00000 68 D22 -0.00021 -0.00113 0.000001000.00000 69 D23 -0.02063 0.00766 0.000001000.00000 70 D24 0.00407 0.00017 0.000001000.00000 71 D25 -0.00351 -0.00157 0.000001000.00000 72 D26 -0.02392 0.00722 0.000001000.00000 73 D27 0.00077 -0.00026 0.000001000.00000 74 D28 0.01950 -0.00874 0.000001000.00000 75 D29 -0.00092 0.00006 0.000001000.00000 76 D30 0.02378 -0.00743 0.000001000.00000 77 D31 -0.05253 0.05470 0.000001000.00000 78 D32 -0.05864 0.05004 0.000001000.00000 79 D33 0.01356 -0.00315 0.000001000.00000 80 D34 0.00746 -0.00781 0.000001000.00000 81 D35 -0.14168 0.13109 0.000001000.00000 82 D36 -0.14778 0.12643 0.000001000.00000 83 D37 -0.07201 0.06688 0.000001000.00000 84 D38 -0.00280 -0.01228 0.000001000.00000 85 D39 -0.15403 0.11601 0.000001000.00000 86 D40 -0.06569 0.07162 0.000001000.00000 87 D41 0.00352 -0.00754 0.000001000.00000 88 D42 -0.14771 0.12076 0.000001000.00000 RFO step: Lambda0=7.518556302D-07 Lambda=-3.87923336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.06455504 RMS(Int)= 0.00191192 Iteration 2 RMS(Cart)= 0.00254093 RMS(Int)= 0.00078658 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.00078658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64018 -0.02555 0.00000 -0.01737 -0.01738 2.62279 R2 5.10657 -0.00574 0.00000 -0.16645 -0.16621 4.94036 R3 2.03743 -0.00474 0.00000 -0.00591 -0.00591 2.03152 R4 2.03968 -0.00453 0.00000 -0.00567 -0.00567 2.03401 R5 2.60510 -0.01821 0.00000 0.00020 0.00022 2.60531 R6 2.04178 -0.00647 0.00000 -0.00586 -0.00586 2.03591 R7 5.16693 0.00009 0.00000 -0.16138 -0.16163 5.00530 R8 2.03965 -0.00469 0.00000 -0.00636 -0.00636 2.03329 R9 2.04239 -0.00466 0.00000 -0.00686 -0.00686 2.03553 R10 2.60262 -0.01650 0.00000 -0.00039 -0.00039 2.60223 R11 2.04265 -0.00468 0.00000 -0.00707 -0.00707 2.03558 R12 2.03973 -0.00471 0.00000 -0.00645 -0.00645 2.03328 R13 2.63976 -0.02550 0.00000 -0.01731 -0.01731 2.62245 R14 2.04197 -0.00644 0.00000 -0.00602 -0.00602 2.03595 R15 2.03961 -0.00453 0.00000 -0.00566 -0.00566 2.03395 R16 2.03751 -0.00475 0.00000 -0.00597 -0.00597 2.03154 A1 1.50837 0.00792 0.00000 0.05021 0.05048 1.55885 A2 2.11013 -0.00060 0.00000 0.00489 0.00551 2.11563 A3 2.09459 -0.00112 0.00000 -0.00245 -0.00204 2.09255 A4 1.77606 -0.00198 0.00000 -0.04457 -0.04503 1.73103 A5 1.75124 -0.00876 0.00000 -0.03515 -0.03537 1.71587 A6 2.02048 0.00258 0.00000 0.00783 0.00641 2.02689 A7 2.15917 0.00904 0.00000 0.00485 0.00422 2.16340 A8 2.05490 -0.00434 0.00000 -0.00169 -0.00230 2.05259 A9 2.06771 -0.00505 0.00000 -0.00636 -0.00692 2.06079 A10 1.48489 0.00789 0.00000 0.05404 0.05409 1.53898 A11 2.11018 -0.00057 0.00000 0.00670 0.00712 2.11730 A12 2.09737 -0.00128 0.00000 0.00186 0.00282 2.10019 A13 1.76370 -0.00285 0.00000 -0.04263 -0.04316 1.72054 A14 1.88872 -0.01275 0.00000 -0.07707 -0.07765 1.81107 A15 1.97769 0.00509 0.00000 0.02105 0.01777 1.99546 A16 1.50134 0.00666 0.00000 0.04981 0.04981 1.55115 A17 1.88271 -0.01257 0.00000 -0.07667 -0.07716 1.80555 A18 1.76108 -0.00231 0.00000 -0.04074 -0.04119 1.71989 A19 2.09445 -0.00071 0.00000 0.00302 0.00383 2.09828 A20 2.10961 -0.00053 0.00000 0.00669 0.00700 2.11661 A21 1.97735 0.00481 0.00000 0.02128 0.01813 1.99548 A22 2.15914 0.00881 0.00000 0.00412 0.00360 2.16275 A23 2.06755 -0.00476 0.00000 -0.00659 -0.00716 2.06039 A24 2.05471 -0.00444 0.00000 -0.00101 -0.00162 2.05309 A25 1.50290 0.00840 0.00000 0.05320 0.05351 1.55641 A26 1.74743 -0.00874 0.00000 -0.03455 -0.03479 1.71264 A27 1.78324 -0.00235 0.00000 -0.04651 -0.04699 1.73625 A28 2.09552 -0.00124 0.00000 -0.00318 -0.00273 2.09279 A29 2.11030 -0.00063 0.00000 0.00477 0.00543 2.11573 A30 2.02017 0.00267 0.00000 0.00799 0.00655 2.02671 D1 1.71531 -0.01316 0.00000 -0.09951 -0.09952 1.61579 D2 -1.36839 -0.00574 0.00000 -0.03350 -0.03340 -1.40180 D3 -2.79511 -0.01076 0.00000 -0.12120 -0.12118 -2.91629 D4 0.40437 -0.00334 0.00000 -0.05519 -0.05506 0.34931 D5 -0.02789 -0.00755 0.00000 -0.08770 -0.08771 -0.11559 D6 -3.11159 -0.00013 0.00000 -0.02169 -0.02159 -3.13318 D7 0.00194 -0.00005 0.00000 -0.00051 -0.00046 0.00148 D8 -2.09007 0.00002 0.00000 -0.00532 -0.00477 -2.09484 D9 2.11033 0.00096 0.00000 0.01328 0.01254 2.12287 D10 -2.10705 -0.00096 0.00000 -0.01352 -0.01276 -2.11981 D11 2.08413 -0.00089 0.00000 -0.01833 -0.01707 2.06706 D12 0.00134 0.00005 0.00000 0.00027 0.00023 0.00157 D13 2.09404 -0.00009 0.00000 0.00461 0.00412 2.09817 D14 0.00204 -0.00002 0.00000 -0.00020 -0.00018 0.00185 D15 -2.08075 0.00092 0.00000 0.01840 0.01712 -2.06363 D16 -1.70404 0.01327 0.00000 0.09736 0.09751 -1.60652 D17 2.83478 0.01193 0.00000 0.11491 0.11511 2.94989 D18 0.18496 0.00294 0.00000 0.03960 0.03947 0.22442 D19 1.37927 0.00583 0.00000 0.03104 0.03125 1.41052 D20 -0.36510 0.00448 0.00000 0.04859 0.04885 -0.31625 D21 -3.01492 -0.00450 0.00000 -0.02672 -0.02679 -3.04172 D22 0.00062 -0.00011 0.00000 -0.00002 -0.00005 0.00057 D23 2.09991 0.00000 0.00000 0.01148 0.01007 2.10999 D24 -2.10584 -0.00071 0.00000 -0.01458 -0.01369 -2.11953 D25 2.10477 0.00065 0.00000 0.01566 0.01467 2.11944 D26 -2.07911 0.00077 0.00000 0.02717 0.02479 -2.05433 D27 -0.00169 0.00006 0.00000 0.00110 0.00103 -0.00065 D28 -2.09691 -0.00020 0.00000 -0.01279 -0.01131 -2.10822 D29 0.00239 -0.00008 0.00000 -0.00128 -0.00119 0.00120 D30 2.07982 -0.00079 0.00000 -0.02734 -0.02495 2.05487 D31 1.69920 -0.01350 0.00000 -0.09761 -0.09773 1.60147 D32 -1.37670 -0.00616 0.00000 -0.03352 -0.03372 -1.41042 D33 -0.19210 -0.00273 0.00000 -0.03812 -0.03797 -0.23007 D34 3.01518 0.00462 0.00000 0.02596 0.02605 3.04123 D35 -2.83291 -0.01226 0.00000 -0.11520 -0.11540 -2.94831 D36 0.37437 -0.00491 0.00000 -0.05111 -0.05139 0.32299 D37 -1.70120 0.01280 0.00000 0.09558 0.09563 -1.60557 D38 0.03449 0.00749 0.00000 0.08617 0.08619 0.12068 D39 2.80411 0.01056 0.00000 0.11779 0.11777 2.92187 D40 1.37516 0.00548 0.00000 0.03173 0.03166 1.40682 D41 3.11084 0.00018 0.00000 0.02233 0.02223 3.13307 D42 -0.40272 0.00325 0.00000 0.05394 0.05380 -0.34892 Item Value Threshold Converged? Maximum Force 0.025550 0.000450 NO RMS Force 0.007417 0.000300 NO Maximum Displacement 0.185301 0.001800 NO RMS Displacement 0.064602 0.001200 NO Predicted change in Energy=-1.961996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549745 0.067802 0.856476 2 6 0 -1.760645 0.483239 -0.207037 3 6 0 -0.908420 -0.346778 -0.903831 4 6 0 1.018849 0.370660 0.765448 5 6 0 0.115607 1.180165 1.417442 6 6 0 -0.645939 0.772768 2.503673 7 1 0 -3.342971 0.685924 1.236500 8 1 0 -1.732936 1.537736 -0.426057 9 1 0 -0.097861 2.146627 0.991855 10 1 0 -0.469020 -0.189385 2.952471 11 1 0 -1.185205 1.483102 3.103956 12 1 0 -2.598321 -0.976505 1.112595 13 1 0 -0.449181 -0.031320 -1.824318 14 1 0 -0.968966 -1.415244 -0.781436 15 1 0 1.328146 -0.562023 1.206767 16 1 0 1.711524 0.772292 0.046704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387922 0.000000 3 C 2.442234 1.378673 0.000000 4 C 3.582579 2.946861 2.648693 0.000000 5 C 2.942131 2.577782 2.961164 1.377040 0.000000 6 C 2.614328 2.945224 3.596299 2.440212 1.387740 7 H 1.075035 2.151426 3.402136 4.398494 3.498396 8 H 2.114894 1.077359 2.111750 3.217774 2.635044 9 H 3.217387 2.639897 3.235382 2.110062 1.077377 10 H 2.964584 3.478967 3.884445 2.703789 2.138637 11 H 2.986003 3.506214 4.414457 3.400588 2.151328 12 H 1.076352 2.138686 2.705235 3.875471 3.479879 13 H 3.407177 2.144833 1.075969 3.003928 3.506520 14 H 2.716808 2.135633 1.077157 3.087671 3.570366 15 H 3.944290 3.554159 3.082723 1.077183 2.133039 16 H 4.394366 3.493408 3.003321 1.075965 2.142950 6 7 8 9 10 6 C 0.000000 7 H 2.981149 0.000000 8 H 3.217150 2.466149 0.000000 9 H 2.115058 3.567106 2.248265 0.000000 10 H 1.076317 3.459815 3.999361 3.072251 0.000000 11 H 1.075045 2.962911 3.572673 2.466486 1.825673 12 H 2.967634 1.825795 3.072092 4.002603 2.922093 13 H 4.406447 4.272829 2.462742 3.577389 4.779445 14 H 3.960264 3.758041 3.070836 4.073121 3.961659 15 H 2.713052 4.835038 4.055284 3.068627 2.533012 16 H 3.405045 5.193361 3.560016 2.460890 3.758069 11 12 13 14 15 11 H 0.000000 12 H 3.465846 0.000000 13 H 5.207983 3.760004 0.000000 14 H 4.852159 2.536660 1.809150 0.000000 15 H 3.754837 3.949406 3.553591 3.155577 0.000000 16 H 4.271192 4.771706 2.969034 3.557550 1.809177 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 1.291302 1.236537 -0.195479 2 6 0 1.286596 0.008367 0.450975 3 6 0 1.342129 -1.205162 -0.200947 4 6 0 -1.306442 -1.230560 -0.201100 5 6 0 -1.291060 -0.017040 0.449570 6 6 0 -1.322886 1.209596 -0.198638 7 1 0 1.452757 2.150819 0.346480 8 1 0 1.118804 0.005009 1.515182 9 1 0 -1.129370 -0.015289 1.514744 10 1 0 -1.474183 1.250095 -1.263499 11 1 0 -1.509992 2.120364 0.341004 12 1 0 1.447731 1.282159 -1.259425 13 1 0 1.511407 -2.121596 0.336829 14 1 0 1.598959 -1.249953 -1.246078 15 1 0 -1.556459 -1.281531 -1.247627 16 1 0 -1.457486 -2.150502 0.336108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4115094 3.1214390 2.1051178 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 220.4919860767 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= 8.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001470 -0.000040 0.002036 Ang= 0.29 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=4723889. 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) = -231.562002360 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.020449495 0.008813181 0.000295858 2 6 -0.019327423 -0.020944817 -0.009962957 3 6 -0.000970806 0.009086184 0.008173792 4 6 -0.008900580 0.004454485 -0.000675983 5 6 0.017216330 -0.006267724 0.022576800 6 6 -0.005140377 -0.000643909 -0.021744131 7 1 0.005975500 0.001563340 0.002479392 8 1 -0.004491760 -0.003555904 -0.003761539 9 1 0.005095950 0.000105794 0.004709340 10 1 -0.000355429 0.001767856 -0.001274873 11 1 -0.003331138 -0.001850832 -0.005498613 12 1 0.000469110 0.002092554 -0.000522116 13 1 0.003637003 0.003790784 0.006313845 14 1 0.003032881 0.002691726 0.005113660 15 1 -0.005838716 -0.000683024 -0.002799509 16 1 -0.007520039 -0.000419694 -0.003422967 ------------------------------------------------------------------- Cartesian Forces: Max 0.022576800 RMS 0.008437437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017281756 RMS 0.005433379 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 --- -0.12549 0.00482 0.00832 0.01283 0.01564 Eigenvalues --- 0.01833 0.02848 0.04026 0.04966 0.05222 Eigenvalues --- 0.05318 0.05464 0.05903 0.06568 0.07571 Eigenvalues --- 0.07718 0.07829 0.07954 0.08013 0.08171 Eigenvalues --- 0.08199 0.09678 0.12517 0.14206 0.15848 Eigenvalues --- 0.15875 0.17443 0.27531 0.32237 0.34053 Eigenvalues --- 0.34434 0.34436 0.34436 0.34438 0.34441 Eigenvalues --- 0.34441 0.34442 0.34449 0.34598 0.35411 Eigenvalues --- 0.35722 0.424251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R13 1 0.59721 -0.55735 0.18017 -0.17837 -0.17801 R10 D35 D17 D36 D20 1 0.17371 0.13267 -0.12986 0.12728 -0.12636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08166 -0.17837 -0.00128 -0.12549 2 R2 -0.60202 0.59721 -0.00062 0.00482 3 R3 0.00465 0.00208 -0.02822 0.00832 4 R4 0.00357 0.00312 -0.00242 0.01283 5 R5 -0.07315 0.18017 0.00985 0.01564 6 R6 0.00065 -0.00619 0.00012 0.01833 7 R7 0.59135 -0.55735 0.00031 0.02848 8 R8 -0.00306 0.00193 -0.00006 0.04026 9 R9 -0.00210 0.00088 -0.01300 0.04966 10 R10 -0.06732 0.17371 0.00187 0.05222 11 R11 -0.00210 0.00095 -0.00245 0.05318 12 R12 -0.00306 0.00202 -0.00101 0.05464 13 R13 0.08196 -0.17801 -0.00109 0.05903 14 R14 0.00065 -0.00591 -0.00326 0.06568 15 R15 0.00357 0.00311 -0.00005 0.07571 16 R16 0.00465 0.00205 -0.00004 0.07718 17 A1 0.10866 -0.10871 0.00506 0.07829 18 A2 -0.01350 0.01619 0.00011 0.07954 19 A3 -0.00479 0.01999 0.00162 0.08013 20 A4 0.01673 0.01207 -0.00050 0.08171 21 A5 0.00382 -0.01341 -0.00020 0.08199 22 A6 -0.02468 0.00106 0.00000 0.09678 23 A7 -0.00089 0.02113 -0.00016 0.12517 24 A8 -0.00246 -0.01129 0.00889 0.14206 25 A9 0.00384 -0.00938 0.00016 0.15848 26 A10 -0.11561 0.11353 0.00034 0.15875 27 A11 0.01449 -0.01828 -0.00056 0.17443 28 A12 0.01207 -0.02469 0.00548 0.27531 29 A13 -0.01450 0.00676 -0.00673 0.32237 30 A14 0.00458 -0.00698 -0.00229 0.34053 31 A15 0.02415 -0.00368 -0.00436 0.34434 32 A16 -0.12469 0.11646 -0.00001 0.34436 33 A17 0.00663 -0.00689 -0.00028 0.34436 34 A18 -0.01233 0.00658 -0.00042 0.34438 35 A19 0.01385 -0.02442 -0.00003 0.34441 36 A20 0.01584 -0.02037 -0.00009 0.34441 37 A21 0.02406 -0.00388 -0.00101 0.34442 38 A22 -0.00109 0.01985 -0.00317 0.34449 39 A23 0.00457 -0.00779 -0.00002 0.34598 40 A24 -0.00267 -0.01138 -0.00621 0.35411 41 A25 0.11012 -0.10856 0.00267 0.35722 42 A26 0.00464 -0.01405 -0.03522 0.42425 43 A27 0.01444 0.01371 0.000001000.00000 44 A28 -0.00469 0.02024 0.000001000.00000 45 A29 -0.01339 0.01560 0.000001000.00000 46 A30 -0.02480 0.00097 0.000001000.00000 47 D1 0.06887 -0.06551 0.000001000.00000 48 D2 0.06392 -0.06911 0.000001000.00000 49 D3 0.15387 -0.11649 0.000001000.00000 50 D4 0.14892 -0.12008 0.000001000.00000 51 D5 0.00177 0.01147 0.000001000.00000 52 D6 -0.00318 0.00788 0.000001000.00000 53 D7 -0.00075 0.00068 0.000001000.00000 54 D8 -0.01356 -0.00186 0.000001000.00000 55 D9 0.00747 -0.00259 0.000001000.00000 56 D10 -0.00825 0.00302 0.000001000.00000 57 D11 -0.02107 0.00048 0.000001000.00000 58 D12 -0.00004 -0.00025 0.000001000.00000 59 D13 0.01227 0.00237 0.000001000.00000 60 D14 -0.00054 -0.00017 0.000001000.00000 61 D15 0.02049 -0.00089 0.000001000.00000 62 D16 0.05183 -0.05374 0.000001000.00000 63 D17 0.13852 -0.12986 0.000001000.00000 64 D18 -0.01037 0.00288 0.000001000.00000 65 D19 0.05639 -0.05024 0.000001000.00000 66 D20 0.14308 -0.12636 0.000001000.00000 67 D21 -0.00581 0.00637 0.000001000.00000 68 D22 -0.00033 -0.00106 0.000001000.00000 69 D23 -0.01847 0.00391 0.000001000.00000 70 D24 0.00492 0.00002 0.000001000.00000 71 D25 -0.00464 -0.00135 0.000001000.00000 72 D26 -0.02278 0.00363 0.000001000.00000 73 D27 0.00061 -0.00027 0.000001000.00000 74 D28 0.01746 -0.00498 0.000001000.00000 75 D29 -0.00067 0.00000 0.000001000.00000 76 D30 0.02272 -0.00389 0.000001000.00000 77 D31 -0.05017 0.05528 0.000001000.00000 78 D32 -0.05751 0.04989 0.000001000.00000 79 D33 0.01475 -0.00300 0.000001000.00000 80 D34 0.00741 -0.00838 0.000001000.00000 81 D35 -0.13971 0.13267 0.000001000.00000 82 D36 -0.14705 0.12728 0.000001000.00000 83 D37 -0.07341 0.06379 0.000001000.00000 84 D38 -0.00454 -0.01390 0.000001000.00000 85 D39 -0.15664 0.11281 0.000001000.00000 86 D40 -0.06560 0.06939 0.000001000.00000 87 D41 0.00327 -0.00829 0.000001000.00000 88 D42 -0.14883 0.11841 0.000001000.00000 RFO step: Lambda0=1.314502456D-05 Lambda=-2.95896058D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.06019653 RMS(Int)= 0.00155190 Iteration 2 RMS(Cart)= 0.00221928 RMS(Int)= 0.00042827 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00042826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62279 -0.01728 0.00000 -0.02055 -0.02055 2.60225 R2 4.94036 -0.00791 0.00000 -0.17120 -0.17107 4.76929 R3 2.03152 -0.00263 0.00000 -0.00351 -0.00351 2.02801 R4 2.03401 -0.00218 0.00000 -0.00215 -0.00215 2.03186 R5 2.60531 -0.01532 0.00000 -0.01305 -0.01304 2.59228 R6 2.03591 -0.00283 0.00000 -0.00103 -0.00103 2.03489 R7 5.00530 -0.00455 0.00000 -0.18063 -0.18076 4.82454 R8 2.03329 -0.00274 0.00000 -0.00436 -0.00436 2.02892 R9 2.03553 -0.00226 0.00000 -0.00314 -0.00314 2.03239 R10 2.60223 -0.01351 0.00000 -0.01035 -0.01037 2.59186 R11 2.03558 -0.00223 0.00000 -0.00316 -0.00316 2.03242 R12 2.03328 -0.00271 0.00000 -0.00431 -0.00431 2.02897 R13 2.62245 -0.01707 0.00000 -0.01977 -0.01976 2.60269 R14 2.03595 -0.00278 0.00000 -0.00100 -0.00100 2.03495 R15 2.03395 -0.00217 0.00000 -0.00212 -0.00212 2.03182 R16 2.03154 -0.00262 0.00000 -0.00350 -0.00350 2.02804 A1 1.55885 0.00592 0.00000 0.04678 0.04707 1.60592 A2 2.11563 -0.00078 0.00000 -0.00229 -0.00216 2.11347 A3 2.09255 -0.00024 0.00000 0.00169 0.00222 2.09477 A4 1.73103 -0.00059 0.00000 -0.01958 -0.01986 1.71117 A5 1.71587 -0.00704 0.00000 -0.04165 -0.04181 1.67406 A6 2.02689 0.00148 0.00000 0.00481 0.00407 2.03096 A7 2.16340 0.00393 0.00000 -0.00420 -0.00462 2.15877 A8 2.05259 -0.00188 0.00000 0.00219 0.00174 2.05433 A9 2.06079 -0.00263 0.00000 -0.00368 -0.00408 2.05671 A10 1.53898 0.00595 0.00000 0.05241 0.05264 1.59162 A11 2.11730 -0.00094 0.00000 -0.00460 -0.00462 2.11268 A12 2.10019 -0.00058 0.00000 -0.00068 0.00028 2.10047 A13 1.72054 -0.00102 0.00000 -0.01724 -0.01738 1.70315 A14 1.81107 -0.01005 0.00000 -0.07326 -0.07352 1.73755 A15 1.99546 0.00332 0.00000 0.01883 0.01740 2.01286 A16 1.55115 0.00485 0.00000 0.04781 0.04795 1.59910 A17 1.80555 -0.00982 0.00000 -0.07275 -0.07295 1.73260 A18 1.71989 -0.00058 0.00000 -0.01602 -0.01615 1.70374 A19 2.09828 -0.00020 0.00000 0.00062 0.00143 2.09971 A20 2.11661 -0.00087 0.00000 -0.00404 -0.00406 2.11255 A21 1.99548 0.00310 0.00000 0.01845 0.01706 2.01253 A22 2.16275 0.00383 0.00000 -0.00432 -0.00471 2.15804 A23 2.06039 -0.00237 0.00000 -0.00332 -0.00372 2.05667 A24 2.05309 -0.00204 0.00000 0.00182 0.00138 2.05447 A25 1.55641 0.00620 0.00000 0.04913 0.04944 1.60584 A26 1.71264 -0.00703 0.00000 -0.04133 -0.04153 1.67111 A27 1.73625 -0.00084 0.00000 -0.02163 -0.02190 1.71435 A28 2.09279 -0.00030 0.00000 0.00110 0.00168 2.09447 A29 2.11573 -0.00078 0.00000 -0.00202 -0.00187 2.11386 A30 2.02671 0.00152 0.00000 0.00490 0.00411 2.03082 D1 1.61579 -0.01055 0.00000 -0.09421 -0.09409 1.52170 D2 -1.40180 -0.00486 0.00000 -0.03914 -0.03898 -1.44078 D3 -2.91629 -0.00769 0.00000 -0.08870 -0.08865 -3.00494 D4 0.34931 -0.00200 0.00000 -0.03363 -0.03354 0.31577 D5 -0.11559 -0.00582 0.00000 -0.07334 -0.07339 -0.18898 D6 -3.13318 -0.00014 0.00000 -0.01827 -0.01828 3.13173 D7 0.00148 -0.00003 0.00000 -0.00066 -0.00063 0.00085 D8 -2.09484 -0.00023 0.00000 -0.00674 -0.00614 -2.10098 D9 2.12287 0.00026 0.00000 0.00463 0.00446 2.12733 D10 -2.11981 -0.00027 0.00000 -0.00519 -0.00502 -2.12483 D11 2.06706 -0.00047 0.00000 -0.01127 -0.01053 2.05652 D12 0.00157 0.00003 0.00000 0.00010 0.00007 0.00164 D13 2.09817 0.00019 0.00000 0.00567 0.00513 2.10330 D14 0.00185 -0.00002 0.00000 -0.00040 -0.00038 0.00147 D15 -2.06363 0.00048 0.00000 0.01096 0.01022 -2.05341 D16 -1.60652 0.01069 0.00000 0.09166 0.09160 -1.51493 D17 2.94989 0.00831 0.00000 0.08015 0.08018 3.03007 D18 0.22442 0.00246 0.00000 0.03752 0.03748 0.26190 D19 1.41052 0.00503 0.00000 0.03674 0.03680 1.44732 D20 -0.31625 0.00265 0.00000 0.02523 0.02538 -0.29086 D21 -3.04172 -0.00320 0.00000 -0.01741 -0.01732 -3.05904 D22 0.00057 -0.00005 0.00000 -0.00001 -0.00004 0.00052 D23 2.10999 -0.00014 0.00000 0.00465 0.00362 2.11361 D24 -2.11953 0.00007 0.00000 -0.00266 -0.00255 -2.12208 D25 2.11944 -0.00012 0.00000 0.00263 0.00247 2.12191 D26 -2.05433 -0.00021 0.00000 0.00729 0.00613 -2.04819 D27 -0.00065 0.00000 0.00000 -0.00002 -0.00004 -0.00069 D28 -2.10822 0.00006 0.00000 -0.00527 -0.00420 -2.11242 D29 0.00120 -0.00003 0.00000 -0.00060 -0.00054 0.00066 D30 2.05487 0.00018 0.00000 -0.00791 -0.00671 2.04817 D31 1.60147 -0.01084 0.00000 -0.09200 -0.09192 1.50955 D32 -1.41042 -0.00522 0.00000 -0.03816 -0.03819 -1.44861 D33 -0.23007 -0.00227 0.00000 -0.03589 -0.03582 -0.26589 D34 3.04123 0.00335 0.00000 0.01795 0.01791 3.05914 D35 -2.94831 -0.00862 0.00000 -0.08183 -0.08187 -3.03018 D36 0.32299 -0.00300 0.00000 -0.02799 -0.02814 0.29485 D37 -1.60557 0.01034 0.00000 0.09162 0.09155 -1.51402 D38 0.12068 0.00578 0.00000 0.07242 0.07248 0.19315 D39 2.92187 0.00759 0.00000 0.08704 0.08700 3.00887 D40 1.40682 0.00472 0.00000 0.03764 0.03753 1.44435 D41 3.13307 0.00016 0.00000 0.01843 0.01846 -3.13166 D42 -0.34892 0.00197 0.00000 0.03306 0.03298 -0.31594 Item Value Threshold Converged? Maximum Force 0.017282 0.000450 NO RMS Force 0.005433 0.000300 NO Maximum Displacement 0.172250 0.001800 NO RMS Displacement 0.060264 0.001200 NO Predicted change in Energy=-1.402169D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511655 0.080966 0.876906 2 6 0 -1.778620 0.479206 -0.218690 3 6 0 -0.879260 -0.328662 -0.866969 4 6 0 0.980425 0.361653 0.740215 5 6 0 0.130277 1.186916 1.431113 6 6 0 -0.672820 0.761479 2.465979 7 1 0 -3.292027 0.699958 1.276376 8 1 0 -1.794859 1.523951 -0.479031 9 1 0 -0.038679 2.175949 1.040122 10 1 0 -0.530101 -0.216020 2.890447 11 1 0 -1.232100 1.460780 3.057527 12 1 0 -2.529230 -0.954840 1.164796 13 1 0 -0.405379 -0.011396 -1.776651 14 1 0 -0.879514 -1.390204 -0.694293 15 1 0 1.236996 -0.605704 1.134064 16 1 0 1.661463 0.755028 0.009299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377050 0.000000 3 C 2.423552 1.371774 0.000000 4 C 3.506008 2.923294 2.553038 0.000000 5 C 2.917203 2.620418 2.932119 1.371551 0.000000 6 C 2.523800 2.917177 3.512772 2.423086 1.377283 7 H 1.073177 2.138774 3.387245 4.319232 3.460236 8 H 2.105841 1.076816 2.102616 3.246491 2.732836 9 H 3.245182 2.736958 3.258320 2.102425 1.076851 10 H 2.840617 3.421823 3.775284 2.690519 2.129315 11 H 2.880322 3.463491 4.327617 3.387224 2.139227 12 H 1.075213 2.129304 2.691201 3.772413 3.425057 13 H 3.389143 2.133945 1.073659 2.897280 3.465924 14 H 2.701276 2.128212 1.075494 2.930220 3.489782 15 H 3.819689 3.478636 2.925649 1.075511 2.127569 16 H 4.315323 3.458645 2.897845 1.073683 2.133686 6 7 8 9 10 6 C 0.000000 7 H 2.877358 0.000000 8 H 3.242441 2.449883 0.000000 9 H 2.106165 3.580313 2.411866 0.000000 10 H 1.075195 3.327533 3.997561 3.063775 0.000000 11 H 1.073194 2.827482 3.581610 2.450642 1.825480 12 H 2.843428 1.825559 3.063637 4.002527 2.742305 13 H 4.320738 4.261424 2.443719 3.585130 4.673246 14 H 3.828810 3.751337 3.062107 4.053721 3.788292 15 H 2.700108 4.715618 4.040996 3.061660 2.521778 16 H 3.388834 5.113275 3.574335 2.443787 3.747919 11 12 13 14 15 11 H 0.000000 12 H 3.331695 0.000000 13 H 5.120552 3.748725 0.000000 14 H 4.725313 2.523354 1.815879 0.000000 15 H 3.750533 3.782498 3.394534 2.904814 0.000000 16 H 4.261747 4.671266 2.837051 3.399063 1.815726 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 1.253325 1.220545 -0.195363 2 6 0 1.308248 0.005610 0.450533 3 6 0 1.286745 -1.202775 -0.198396 4 6 0 -1.266251 -1.217449 -0.198873 5 6 0 -1.312126 -0.009531 0.449187 6 6 0 -1.270430 1.205633 -0.197764 7 1 0 1.397542 2.139637 0.339594 8 1 0 1.201291 0.002986 1.522021 9 1 0 -1.210541 -0.009844 1.521236 10 1 0 -1.377348 1.249581 -1.266727 11 1 0 -1.429890 2.123407 0.335161 12 1 0 1.364899 1.267343 -1.263747 13 1 0 1.433620 -2.121633 0.337207 14 1 0 1.465753 -1.253987 -1.257651 15 1 0 -1.439009 -1.271431 -1.259045 16 1 0 -1.403383 -2.138258 0.336010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4548333 3.2426693 2.1712505 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 222.5865058003 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= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000479 -0.000060 0.002439 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.575963542 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0023 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 0.015021417 0.007371782 0.007466332 2 6 -0.014148913 -0.012902270 -0.009011756 3 6 0.006678564 0.006254637 0.006796174 4 6 -0.008305890 0.000164348 -0.006668797 5 6 0.013568379 -0.002455973 0.015233591 6 6 -0.010481360 -0.002176427 -0.014926789 7 1 0.003180461 0.000955442 0.001680225 8 1 -0.003894492 -0.002430648 -0.003031078 9 1 0.004020934 0.000509252 0.003853810 10 1 -0.000206089 0.001251867 -0.000281250 11 1 -0.002131462 -0.000986643 -0.002928689 12 1 -0.000216678 0.001248237 -0.000298926 13 1 0.002302000 0.002100640 0.003283720 14 1 0.002192204 0.001729213 0.003021716 15 1 -0.003552216 -0.000399076 -0.001998784 16 1 -0.004026861 -0.000234381 -0.002189498 ------------------------------------------------------------------- Cartesian Forces: Max 0.015233591 RMS 0.006381503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008681223 RMS 0.003539805 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 --- -0.12525 0.00476 0.00573 0.01288 0.01571 Eigenvalues --- 0.01762 0.02981 0.04221 0.05072 0.05276 Eigenvalues --- 0.05362 0.05588 0.06043 0.06476 0.07575 Eigenvalues --- 0.07738 0.07845 0.07865 0.07975 0.08287 Eigenvalues --- 0.08372 0.09355 0.12985 0.14328 0.15706 Eigenvalues --- 0.15741 0.17723 0.27465 0.32328 0.33993 Eigenvalues --- 0.34436 0.34436 0.34437 0.34438 0.34441 Eigenvalues --- 0.34441 0.34442 0.34448 0.34598 0.35399 Eigenvalues --- 0.35733 0.426931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R13 1 0.60178 -0.55803 0.17990 -0.17762 -0.17734 R10 D35 D17 D36 D20 1 0.17332 0.13182 -0.12909 0.12659 -0.12561 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08132 -0.17762 -0.00097 -0.12525 2 R2 -0.59962 0.60178 -0.00207 0.00476 3 R3 0.00459 0.00211 -0.02530 0.00573 4 R4 0.00350 0.00312 -0.00135 0.01288 5 R5 -0.07335 0.17990 0.00638 0.01571 6 R6 0.00057 -0.00619 0.00036 0.01762 7 R7 0.59486 -0.55803 0.00022 0.02981 8 R8 -0.00309 0.00196 -0.00003 0.04221 9 R9 -0.00214 0.00089 -0.00744 0.05072 10 R10 -0.06740 0.17332 0.00143 0.05276 11 R11 -0.00214 0.00096 0.00599 0.05362 12 R12 -0.00309 0.00206 0.00088 0.05588 13 R13 0.08177 -0.17734 -0.00133 0.06043 14 R14 0.00057 -0.00591 -0.00109 0.06476 15 R15 0.00350 0.00311 0.00003 0.07575 16 R16 0.00459 0.00208 -0.00001 0.07738 17 A1 0.10754 -0.10786 0.00214 0.07845 18 A2 -0.01369 0.01602 -0.00041 0.07865 19 A3 -0.00350 0.01861 -0.00053 0.07975 20 A4 0.01706 0.01172 -0.00062 0.08287 21 A5 0.00376 -0.01289 0.00006 0.08372 22 A6 -0.02389 0.00066 0.00002 0.09355 23 A7 -0.00089 0.02119 -0.00018 0.12985 24 A8 -0.00222 -0.01123 0.00665 0.14328 25 A9 0.00388 -0.00923 0.00019 0.15706 26 A10 -0.11552 0.11005 -0.00001 0.15741 27 A11 0.01479 -0.01728 -0.00025 0.17723 28 A12 0.00800 -0.02154 0.00556 0.27465 29 A13 -0.01512 0.00885 -0.00253 0.32328 30 A14 0.00592 -0.00609 -0.00063 0.33993 31 A15 0.02292 -0.00296 -0.00046 0.34436 32 A16 -0.12435 0.11280 -0.00001 0.34436 33 A17 0.00799 -0.00602 -0.00194 0.34437 34 A18 -0.01304 0.00864 -0.00070 0.34438 35 A19 0.00928 -0.02098 -0.00003 0.34441 36 A20 0.01588 -0.01921 -0.00013 0.34441 37 A21 0.02286 -0.00301 -0.00051 0.34442 38 A22 -0.00069 0.01982 -0.00171 0.34448 39 A23 0.00448 -0.00760 -0.00002 0.34598 40 A24 -0.00256 -0.01121 -0.00147 0.35399 41 A25 0.10922 -0.10794 -0.00049 0.35733 42 A26 0.00450 -0.01355 -0.01483 0.42693 43 A27 0.01466 0.01352 0.000001000.00000 44 A28 -0.00346 0.01900 0.000001000.00000 45 A29 -0.01360 0.01538 0.000001000.00000 46 A30 -0.02405 0.00061 0.000001000.00000 47 D1 0.06966 -0.06417 0.000001000.00000 48 D2 0.06415 -0.06783 0.000001000.00000 49 D3 0.15440 -0.11488 0.000001000.00000 50 D4 0.14889 -0.11854 0.000001000.00000 51 D5 0.00242 0.01209 0.000001000.00000 52 D6 -0.00310 0.00843 0.000001000.00000 53 D7 -0.00061 0.00064 0.000001000.00000 54 D8 -0.01256 -0.00238 0.000001000.00000 55 D9 0.00841 -0.00264 0.000001000.00000 56 D10 -0.00910 0.00309 0.000001000.00000 57 D11 -0.02105 0.00008 0.000001000.00000 58 D12 -0.00007 -0.00018 0.000001000.00000 59 D13 0.01139 0.00294 0.000001000.00000 60 D14 -0.00056 -0.00008 0.000001000.00000 61 D15 0.02041 -0.00034 0.000001000.00000 62 D16 0.05103 -0.05326 0.000001000.00000 63 D17 0.13790 -0.12909 0.000001000.00000 64 D18 -0.01051 0.00284 0.000001000.00000 65 D19 0.05597 -0.04977 0.000001000.00000 66 D20 0.14284 -0.12561 0.000001000.00000 67 D21 -0.00557 0.00632 0.000001000.00000 68 D22 -0.00043 -0.00105 0.000001000.00000 69 D23 -0.01572 0.00014 0.000001000.00000 70 D24 0.00665 -0.00222 0.000001000.00000 71 D25 -0.00655 0.00096 0.000001000.00000 72 D26 -0.02184 0.00215 0.000001000.00000 73 D27 0.00052 -0.00021 0.000001000.00000 74 D28 0.01481 -0.00128 0.000001000.00000 75 D29 -0.00048 -0.00009 0.000001000.00000 76 D30 0.02188 -0.00245 0.000001000.00000 77 D31 -0.04927 0.05477 0.000001000.00000 78 D32 -0.05702 0.04954 0.000001000.00000 79 D33 0.01495 -0.00304 0.000001000.00000 80 D34 0.00720 -0.00827 0.000001000.00000 81 D35 -0.13905 0.13182 0.000001000.00000 82 D36 -0.14680 0.12659 0.000001000.00000 83 D37 -0.07417 0.06259 0.000001000.00000 84 D38 -0.00517 -0.01439 0.000001000.00000 85 D39 -0.15724 0.11140 0.000001000.00000 86 D40 -0.06575 0.06816 0.000001000.00000 87 D41 0.00326 -0.00882 0.000001000.00000 88 D42 -0.14881 0.11697 0.000001000.00000 RFO step: Lambda0=7.460768262D-06 Lambda=-2.45636985D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.05741224 RMS(Int)= 0.00143651 Iteration 2 RMS(Cart)= 0.00211492 RMS(Int)= 0.00029184 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00029184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60225 -0.00568 0.00000 0.00182 0.00182 2.60406 R2 4.76929 -0.00868 0.00000 -0.17843 -0.17837 4.59092 R3 2.02801 -0.00114 0.00000 -0.00086 -0.00086 2.02715 R4 2.03186 -0.00128 0.00000 -0.00139 -0.00139 2.03047 R5 2.59228 -0.00482 0.00000 0.00582 0.00583 2.59811 R6 2.03489 -0.00157 0.00000 -0.00034 -0.00034 2.03454 R7 4.82454 -0.00682 0.00000 -0.18876 -0.18881 4.63573 R8 2.02892 -0.00115 0.00000 -0.00133 -0.00133 2.02759 R9 2.03239 -0.00122 0.00000 -0.00176 -0.00176 2.03063 R10 2.59186 -0.00442 0.00000 0.00469 0.00467 2.59653 R11 2.03242 -0.00122 0.00000 -0.00183 -0.00183 2.03059 R12 2.02897 -0.00115 0.00000 -0.00137 -0.00137 2.02760 R13 2.60269 -0.00579 0.00000 0.00128 0.00129 2.60397 R14 2.03495 -0.00156 0.00000 -0.00043 -0.00043 2.03453 R15 2.03182 -0.00128 0.00000 -0.00137 -0.00137 2.03046 R16 2.02804 -0.00115 0.00000 -0.00091 -0.00091 2.02713 A1 1.60592 0.00454 0.00000 0.04614 0.04603 1.65195 A2 2.11347 -0.00044 0.00000 -0.00051 -0.00075 2.11272 A3 2.09477 -0.00005 0.00000 -0.00010 0.00044 2.09521 A4 1.71117 0.00041 0.00000 -0.00241 -0.00254 1.70863 A5 1.67406 -0.00560 0.00000 -0.04209 -0.04208 1.63197 A6 2.03096 0.00063 0.00000 -0.00047 -0.00077 2.03019 A7 2.15877 0.00260 0.00000 -0.00202 -0.00236 2.15641 A8 2.05433 -0.00155 0.00000 -0.00139 -0.00165 2.05268 A9 2.05671 -0.00167 0.00000 -0.00327 -0.00351 2.05320 A10 1.59162 0.00453 0.00000 0.05045 0.05032 1.64194 A11 2.11268 -0.00044 0.00000 -0.00113 -0.00149 2.11119 A12 2.10047 -0.00022 0.00000 -0.00129 -0.00038 2.10009 A13 1.70315 0.00018 0.00000 -0.00095 -0.00103 1.70212 A14 1.73755 -0.00777 0.00000 -0.06698 -0.06702 1.67053 A15 2.01286 0.00164 0.00000 0.00773 0.00711 2.01997 A16 1.59910 0.00406 0.00000 0.04765 0.04747 1.64657 A17 1.73260 -0.00763 0.00000 -0.06592 -0.06592 1.66668 A18 1.70374 0.00034 0.00000 -0.00015 -0.00021 1.70353 A19 2.09971 -0.00007 0.00000 -0.00086 -0.00002 2.09969 A20 2.11255 -0.00045 0.00000 -0.00126 -0.00160 2.11094 A21 2.01253 0.00158 0.00000 0.00784 0.00726 2.01979 A22 2.15804 0.00254 0.00000 -0.00219 -0.00243 2.15561 A23 2.05667 -0.00157 0.00000 -0.00325 -0.00352 2.05316 A24 2.05447 -0.00159 0.00000 -0.00115 -0.00143 2.05305 A25 1.60584 0.00480 0.00000 0.04768 0.04760 1.65344 A26 1.67111 -0.00559 0.00000 -0.04153 -0.04156 1.62955 A27 1.71435 0.00018 0.00000 -0.00427 -0.00439 1.70996 A28 2.09447 -0.00009 0.00000 -0.00036 0.00023 2.09469 A29 2.11386 -0.00045 0.00000 -0.00050 -0.00075 2.11311 A30 2.03082 0.00066 0.00000 -0.00032 -0.00066 2.03016 D1 1.52170 -0.00859 0.00000 -0.09175 -0.09175 1.42995 D2 -1.44078 -0.00432 0.00000 -0.04712 -0.04709 -1.48786 D3 -3.00494 -0.00536 0.00000 -0.06605 -0.06605 -3.07099 D4 0.31577 -0.00109 0.00000 -0.02142 -0.02139 0.29438 D5 -0.18898 -0.00475 0.00000 -0.07003 -0.07005 -0.25903 D6 3.13173 -0.00048 0.00000 -0.02540 -0.02539 3.10634 D7 0.00085 -0.00002 0.00000 -0.00048 -0.00044 0.00041 D8 -2.10098 -0.00003 0.00000 -0.00252 -0.00193 -2.10291 D9 2.12733 0.00047 0.00000 0.00760 0.00785 2.13518 D10 -2.12483 -0.00049 0.00000 -0.00832 -0.00855 -2.13338 D11 2.05652 -0.00049 0.00000 -0.01036 -0.01004 2.04648 D12 0.00164 0.00000 0.00000 -0.00024 -0.00026 0.00138 D13 2.10330 -0.00001 0.00000 0.00163 0.00110 2.10440 D14 0.00147 -0.00002 0.00000 -0.00041 -0.00039 0.00108 D15 -2.05341 0.00048 0.00000 0.00971 0.00939 -2.04402 D16 -1.51493 0.00866 0.00000 0.08964 0.08969 -1.42524 D17 3.03007 0.00572 0.00000 0.05992 0.05995 3.09002 D18 0.26190 0.00229 0.00000 0.04163 0.04165 0.30355 D19 1.44732 0.00439 0.00000 0.04513 0.04519 1.49252 D20 -0.29086 0.00146 0.00000 0.01541 0.01546 -0.27541 D21 -3.05904 -0.00198 0.00000 -0.00287 -0.00285 -3.06188 D22 0.00052 -0.00003 0.00000 -0.00015 -0.00019 0.00033 D23 2.11361 -0.00027 0.00000 0.00020 -0.00070 2.11291 D24 -2.12208 -0.00033 0.00000 -0.00717 -0.00753 -2.12960 D25 2.12191 0.00030 0.00000 0.00713 0.00743 2.12934 D26 -2.04819 0.00007 0.00000 0.00747 0.00693 -2.04127 D27 -0.00069 0.00001 0.00000 0.00011 0.00010 -0.00059 D28 -2.11242 0.00022 0.00000 -0.00095 -0.00006 -2.11248 D29 0.00066 -0.00002 0.00000 -0.00060 -0.00056 0.00010 D30 2.04817 -0.00008 0.00000 -0.00797 -0.00739 2.04077 D31 1.50955 -0.00866 0.00000 -0.08858 -0.08860 1.42094 D32 -1.44861 -0.00449 0.00000 -0.04576 -0.04579 -1.49440 D33 -0.26589 -0.00219 0.00000 -0.04017 -0.04017 -0.30606 D34 3.05914 0.00198 0.00000 0.00265 0.00264 3.06178 D35 -3.03018 -0.00582 0.00000 -0.05958 -0.05962 -3.08980 D36 0.29485 -0.00165 0.00000 -0.01676 -0.01681 0.27804 D37 -1.51402 0.00836 0.00000 0.08878 0.08882 -1.42520 D38 0.19315 0.00469 0.00000 0.06857 0.06861 0.26176 D39 3.00887 0.00523 0.00000 0.06426 0.06427 3.07314 D40 1.44435 0.00420 0.00000 0.04581 0.04581 1.49016 D41 -3.13166 0.00053 0.00000 0.02559 0.02559 -3.10607 D42 -0.31594 0.00107 0.00000 0.02129 0.02126 -0.29468 Item Value Threshold Converged? Maximum Force 0.008681 0.000450 NO RMS Force 0.003540 0.000300 NO Maximum Displacement 0.176244 0.001800 NO RMS Displacement 0.057402 0.001200 NO Predicted change in Energy=-1.074706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478778 0.096587 0.906085 2 6 0 -1.792588 0.473141 -0.228051 3 6 0 -0.841914 -0.311688 -0.836739 4 6 0 0.945693 0.350854 0.707061 5 6 0 0.142755 1.189056 1.442351 6 6 0 -0.707475 0.751287 2.434445 7 1 0 -3.258133 0.712352 1.311263 8 1 0 -1.858667 1.503841 -0.532075 9 1 0 0.022787 2.200032 1.092125 10 1 0 -0.600518 -0.239839 2.835340 11 1 0 -1.271130 1.445658 3.026771 12 1 0 -2.466517 -0.928860 1.226722 13 1 0 -0.366193 0.002514 -1.745691 14 1 0 -0.786250 -1.362721 -0.620140 15 1 0 1.154408 -0.643877 1.055756 16 1 0 1.627435 0.740721 -0.024015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378011 0.000000 3 C 2.425582 1.374860 0.000000 4 C 3.439660 2.896130 2.453125 0.000000 5 C 2.890243 2.654869 2.901045 1.374025 0.000000 6 C 2.429409 2.888550 3.442185 2.424287 1.377964 7 H 1.072721 2.138816 3.391266 4.262382 3.436637 8 H 2.105518 1.076634 2.103034 3.275556 2.828982 9 H 3.273670 2.832067 3.282829 2.102258 1.076625 10 H 2.713497 3.363589 3.680706 2.696156 2.129464 11 H 2.788497 3.436797 4.266052 3.390273 2.138995 12 H 1.074476 2.129824 2.697796 3.681153 3.367546 13 H 3.391722 2.135257 1.072953 2.803280 3.439553 14 H 2.706214 2.129986 1.074562 2.774424 3.410057 15 H 3.710893 3.403039 2.770774 1.074542 2.128977 16 H 4.259222 3.436537 2.804598 1.072958 2.134363 6 7 8 9 10 6 C 0.000000 7 H 2.787277 0.000000 8 H 3.269835 2.445988 0.000000 9 H 2.105699 3.609107 2.581196 0.000000 10 H 1.074471 3.208176 3.995352 3.062724 0.000000 11 H 1.072710 2.725599 3.607488 2.446662 1.824080 12 H 2.715827 1.824111 3.062823 4.000589 2.558193 13 H 4.260360 4.267570 2.440148 3.610206 4.593418 14 H 3.715606 3.761177 3.061864 4.034799 3.638090 15 H 2.704418 4.623328 4.026477 3.060998 2.531785 16 H 3.390566 5.064834 3.604633 2.439314 3.755154 11 12 13 14 15 11 H 0.000000 12 H 3.210524 0.000000 13 H 5.067343 3.756868 0.000000 14 H 4.628397 2.534251 1.818565 0.000000 15 H 3.759560 3.636143 3.252407 2.662990 0.000000 16 H 4.266838 4.594810 2.735629 3.256640 1.818452 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 1.211403 1.216700 -0.194050 2 6 0 1.326044 0.002568 0.447554 3 6 0 1.231112 -1.208802 -0.195727 4 6 0 -1.222006 -1.214303 -0.196057 5 6 0 -1.328816 -0.004320 0.446186 6 6 0 -1.217996 1.209980 -0.195668 7 1 0 1.355894 2.138247 0.335671 8 1 0 1.287010 0.001140 1.523479 9 1 0 -1.294178 -0.005300 1.522253 10 1 0 -1.280509 1.259261 -1.267187 11 1 0 -1.369693 2.131260 0.332479 12 1 0 1.277670 1.267486 -1.265277 13 1 0 1.373605 -2.129287 0.336842 14 1 0 1.338375 -1.266038 -1.263389 15 1 0 -1.324608 -1.272138 -1.264125 16 1 0 -1.362016 -2.135570 0.335830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4497398 3.3748070 2.2270298 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 224.0440844354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000225 -0.000114 0.001904 Ang= 0.22 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=4724173. 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) = -231.586415766 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0023 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 0.015383442 0.007388831 0.006337236 2 6 -0.010782418 -0.012649019 -0.007470129 3 6 0.006253068 0.007857349 0.009533844 4 6 -0.011313395 0.000446207 -0.006659238 5 6 0.011752601 -0.003626712 0.012637686 6 6 -0.009695313 -0.001957149 -0.015137684 7 1 0.001669960 0.000536105 0.000511266 8 1 -0.003139192 -0.001953797 -0.002363342 9 1 0.003136353 0.000411617 0.003125716 10 1 0.000417004 0.001003829 0.000416023 11 1 -0.000796240 -0.000358380 -0.001612756 12 1 -0.000773111 0.000550826 -0.000657864 13 1 0.000879524 0.001261233 0.001689590 14 1 0.000966033 0.001025641 0.001545860 15 1 -0.001827069 -0.000041695 -0.000929029 16 1 -0.002131249 0.000105114 -0.000967179 ------------------------------------------------------------------- Cartesian Forces: Max 0.015383442 RMS 0.006009389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007783339 RMS 0.002939650 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 --- -0.12498 0.00475 0.00878 0.01290 0.01554 Eigenvalues --- 0.01673 0.03118 0.04428 0.05061 0.05314 Eigenvalues --- 0.05547 0.05677 0.06054 0.06344 0.07296 Eigenvalues --- 0.07845 0.07855 0.07936 0.08001 0.08420 Eigenvalues --- 0.08570 0.09018 0.13559 0.14513 0.15572 Eigenvalues --- 0.15601 0.18064 0.27415 0.32380 0.33920 Eigenvalues --- 0.34436 0.34436 0.34437 0.34438 0.34441 Eigenvalues --- 0.34441 0.34442 0.34449 0.34598 0.35372 Eigenvalues --- 0.35742 0.428681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R13 1 0.60818 -0.55792 0.17901 -0.17722 -0.17695 R10 D35 D17 D36 D20 1 0.17247 0.13088 -0.12824 0.12559 -0.12460 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08048 -0.17722 -0.00102 -0.12498 2 R2 -0.59875 0.60818 -0.00024 0.00475 3 R3 0.00449 0.00211 -0.02193 0.00878 4 R4 0.00342 0.00313 -0.00077 0.01290 5 R5 -0.07378 0.17901 -0.00281 0.01554 6 R6 0.00049 -0.00619 0.00027 0.01673 7 R7 0.59812 -0.55792 0.00012 0.03118 8 R8 -0.00318 0.00197 0.00001 0.04428 9 R9 -0.00221 0.00091 -0.00326 0.05061 10 R10 -0.06771 0.17247 0.00014 0.05314 11 R11 -0.00221 0.00098 0.00646 0.05547 12 R12 -0.00318 0.00206 0.00105 0.05677 13 R13 0.08107 -0.17695 -0.00125 0.06054 14 R14 0.00049 -0.00591 0.00041 0.06344 15 R15 0.00342 0.00312 0.00000 0.07296 16 R16 0.00449 0.00208 0.00005 0.07845 17 A1 0.10637 -0.10695 0.00067 0.07855 18 A2 -0.01544 0.01689 0.00003 0.07936 19 A3 -0.00250 0.01771 -0.00011 0.08001 20 A4 0.01739 0.01086 -0.00047 0.08420 21 A5 0.00340 -0.01198 0.00015 0.08570 22 A6 -0.02348 0.00083 0.00002 0.09018 23 A7 -0.00090 0.02089 -0.00022 0.13559 24 A8 -0.00181 -0.01109 0.00554 0.14513 25 A9 0.00368 -0.00880 0.00027 0.15572 26 A10 -0.11461 0.10588 -0.00007 0.15601 27 A11 0.01652 -0.01746 -0.00004 0.18064 28 A12 0.00481 -0.01935 0.00131 0.27415 29 A13 -0.01635 0.01085 -0.00167 0.32380 30 A14 0.00679 -0.00486 -0.00087 0.33920 31 A15 0.02226 -0.00265 -0.00006 0.34436 32 A16 -0.12337 0.10860 -0.00001 0.34436 33 A17 0.00886 -0.00478 -0.00070 0.34437 34 A18 -0.01433 0.01061 -0.00062 0.34438 35 A19 0.00580 -0.01866 -0.00001 0.34441 36 A20 0.01759 -0.01935 -0.00006 0.34441 37 A21 0.02229 -0.00266 -0.00028 0.34442 38 A22 -0.00040 0.01949 -0.00094 0.34449 39 A23 0.00418 -0.00716 0.00000 0.34598 40 A24 -0.00225 -0.01101 -0.00183 0.35372 41 A25 0.10820 -0.10719 0.00121 0.35742 42 A26 0.00403 -0.01264 -0.01309 0.42868 43 A27 0.01496 0.01277 0.000001000.00000 44 A28 -0.00251 0.01822 0.000001000.00000 45 A29 -0.01534 0.01616 0.000001000.00000 46 A30 -0.02368 0.00079 0.000001000.00000 47 D1 0.06911 -0.06144 0.000001000.00000 48 D2 0.06352 -0.06535 0.000001000.00000 49 D3 0.15382 -0.11270 0.000001000.00000 50 D4 0.14823 -0.11661 0.000001000.00000 51 D5 0.00254 0.01318 0.000001000.00000 52 D6 -0.00305 0.00927 0.000001000.00000 53 D7 -0.00050 0.00061 0.000001000.00000 54 D8 -0.01116 -0.00360 0.000001000.00000 55 D9 0.01015 -0.00379 0.000001000.00000 56 D10 -0.01076 0.00431 0.000001000.00000 57 D11 -0.02142 0.00011 0.000001000.00000 58 D12 -0.00011 -0.00009 0.000001000.00000 59 D13 0.01009 0.00419 0.000001000.00000 60 D14 -0.00057 -0.00001 0.000001000.00000 61 D15 0.02074 -0.00021 0.000001000.00000 62 D16 0.04980 -0.05248 0.000001000.00000 63 D17 0.13769 -0.12824 0.000001000.00000 64 D18 -0.01064 0.00255 0.000001000.00000 65 D19 0.05474 -0.04884 0.000001000.00000 66 D20 0.14263 -0.12460 0.000001000.00000 67 D21 -0.00570 0.00619 0.000001000.00000 68 D22 -0.00050 -0.00106 0.000001000.00000 69 D23 -0.01280 -0.00355 0.000001000.00000 70 D24 0.00926 -0.00535 0.000001000.00000 71 D25 -0.00928 0.00410 0.000001000.00000 72 D26 -0.02158 0.00161 0.000001000.00000 73 D27 0.00048 -0.00019 0.000001000.00000 74 D28 0.01195 0.00237 0.000001000.00000 75 D29 -0.00035 -0.00012 0.000001000.00000 76 D30 0.02171 -0.00192 0.000001000.00000 77 D31 -0.04800 0.05404 0.000001000.00000 78 D32 -0.05574 0.04875 0.000001000.00000 79 D33 0.01511 -0.00276 0.000001000.00000 80 D34 0.00737 -0.00804 0.000001000.00000 81 D35 -0.13885 0.13088 0.000001000.00000 82 D36 -0.14659 0.12559 0.000001000.00000 83 D37 -0.07355 0.05999 0.000001000.00000 84 D38 -0.00525 -0.01537 0.000001000.00000 85 D39 -0.15668 0.10937 0.000001000.00000 86 D40 -0.06504 0.06574 0.000001000.00000 87 D41 0.00326 -0.00962 0.000001000.00000 88 D42 -0.14817 0.11512 0.000001000.00000 RFO step: Lambda0=8.281090235D-06 Lambda=-1.89531822D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.05401132 RMS(Int)= 0.00146116 Iteration 2 RMS(Cart)= 0.00209721 RMS(Int)= 0.00031715 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00031714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60406 -0.00594 0.00000 -0.00699 -0.00698 2.59708 R2 4.59092 -0.00778 0.00000 -0.17819 -0.17817 4.41274 R3 2.02715 -0.00071 0.00000 -0.00060 -0.00060 2.02655 R4 2.03047 -0.00073 0.00000 -0.00080 -0.00080 2.02967 R5 2.59811 -0.00620 0.00000 -0.00494 -0.00492 2.59319 R6 2.03454 -0.00101 0.00000 -0.00004 -0.00004 2.03450 R7 4.63573 -0.00667 0.00000 -0.19330 -0.19332 4.44241 R8 2.02759 -0.00067 0.00000 -0.00085 -0.00085 2.02674 R9 2.03063 -0.00064 0.00000 -0.00094 -0.00094 2.02969 R10 2.59653 -0.00528 0.00000 -0.00300 -0.00302 2.59351 R11 2.03059 -0.00062 0.00000 -0.00092 -0.00092 2.02967 R12 2.02760 -0.00066 0.00000 -0.00081 -0.00081 2.02679 R13 2.60397 -0.00579 0.00000 -0.00653 -0.00653 2.59744 R14 2.03453 -0.00098 0.00000 -0.00001 -0.00001 2.03452 R15 2.03046 -0.00073 0.00000 -0.00078 -0.00078 2.02968 R16 2.02713 -0.00070 0.00000 -0.00059 -0.00059 2.02653 A1 1.65195 0.00382 0.00000 0.04790 0.04802 1.69997 A2 2.11272 -0.00056 0.00000 -0.00326 -0.00400 2.10872 A3 2.09521 -0.00008 0.00000 -0.00241 -0.00199 2.09323 A4 1.70863 0.00093 0.00000 0.01047 0.01024 1.71887 A5 1.63197 -0.00418 0.00000 -0.03720 -0.03714 1.59483 A6 2.03019 0.00040 0.00000 -0.00176 -0.00178 2.02841 A7 2.15641 0.00009 0.00000 -0.01267 -0.01296 2.14345 A8 2.05268 -0.00037 0.00000 0.00223 0.00186 2.05454 A9 2.05320 -0.00035 0.00000 0.00141 0.00106 2.05426 A10 1.64194 0.00377 0.00000 0.05209 0.05220 1.69414 A11 2.11119 -0.00051 0.00000 -0.00328 -0.00411 2.10708 A12 2.10009 -0.00016 0.00000 -0.00347 -0.00263 2.09745 A13 1.70212 0.00085 0.00000 0.01178 0.01155 1.71367 A14 1.67053 -0.00573 0.00000 -0.05815 -0.05810 1.61243 A15 2.01997 0.00097 0.00000 0.00387 0.00381 2.02378 A16 1.64657 0.00335 0.00000 0.04963 0.04968 1.69625 A17 1.66668 -0.00555 0.00000 -0.05703 -0.05695 1.60973 A18 1.70353 0.00095 0.00000 0.01178 0.01157 1.71510 A19 2.09969 -0.00010 0.00000 -0.00317 -0.00239 2.09730 A20 2.11094 -0.00045 0.00000 -0.00295 -0.00373 2.10722 A21 2.01979 0.00091 0.00000 0.00371 0.00366 2.02345 A22 2.15561 0.00005 0.00000 -0.01245 -0.01271 2.14290 A23 2.05316 -0.00027 0.00000 0.00146 0.00110 2.05426 A24 2.05305 -0.00043 0.00000 0.00203 0.00166 2.05471 A25 1.65344 0.00376 0.00000 0.04801 0.04812 1.70156 A26 1.62955 -0.00413 0.00000 -0.03661 -0.03657 1.59298 A27 1.70996 0.00092 0.00000 0.00929 0.00908 1.71904 A28 2.09469 -0.00006 0.00000 -0.00243 -0.00199 2.09271 A29 2.11311 -0.00057 0.00000 -0.00308 -0.00381 2.10931 A30 2.03016 0.00039 0.00000 -0.00180 -0.00184 2.02832 D1 1.42995 -0.00695 0.00000 -0.09289 -0.09277 1.33718 D2 -1.48786 -0.00354 0.00000 -0.04554 -0.04548 -1.53334 D3 -3.07099 -0.00354 0.00000 -0.05084 -0.05078 -3.12177 D4 0.29438 -0.00014 0.00000 -0.00348 -0.00349 0.29089 D5 -0.25903 -0.00433 0.00000 -0.07755 -0.07752 -0.33655 D6 3.10634 -0.00093 0.00000 -0.03020 -0.03023 3.07611 D7 0.00041 0.00001 0.00000 -0.00039 -0.00035 0.00006 D8 -2.10291 0.00016 0.00000 0.00123 0.00178 -2.10113 D9 2.13518 0.00042 0.00000 0.00866 0.00926 2.14444 D10 -2.13338 -0.00041 0.00000 -0.00928 -0.00987 -2.14325 D11 2.04648 -0.00025 0.00000 -0.00766 -0.00774 2.03875 D12 0.00138 0.00000 0.00000 -0.00023 -0.00025 0.00113 D13 2.10440 -0.00017 0.00000 -0.00198 -0.00249 2.10191 D14 0.00108 -0.00001 0.00000 -0.00036 -0.00035 0.00073 D15 -2.04402 0.00024 0.00000 0.00707 0.00713 -2.03689 D16 -1.42524 0.00705 0.00000 0.09101 0.09090 -1.33434 D17 3.09002 0.00377 0.00000 0.04510 0.04505 3.13507 D18 0.30355 0.00259 0.00000 0.05382 0.05381 0.35735 D19 1.49252 0.00364 0.00000 0.04373 0.04372 1.53623 D20 -0.27541 0.00037 0.00000 -0.00217 -0.00214 -0.27755 D21 -3.06188 -0.00081 0.00000 0.00655 0.00662 -3.05526 D22 0.00033 0.00000 0.00000 0.00009 0.00005 0.00038 D23 2.11291 -0.00038 0.00000 -0.00365 -0.00447 2.10844 D24 -2.12960 -0.00039 0.00000 -0.00910 -0.00988 -2.13948 D25 2.12934 0.00038 0.00000 0.00913 0.00989 2.13923 D26 -2.04127 -0.00001 0.00000 0.00540 0.00537 -2.03590 D27 -0.00059 -0.00001 0.00000 -0.00006 -0.00004 -0.00064 D28 -2.11248 0.00039 0.00000 0.00363 0.00444 -2.10804 D29 0.00010 0.00000 0.00000 -0.00010 -0.00008 0.00002 D30 2.04077 0.00000 0.00000 -0.00556 -0.00549 2.03528 D31 1.42094 -0.00702 0.00000 -0.09016 -0.09006 1.33088 D32 -1.49440 -0.00364 0.00000 -0.04373 -0.04371 -1.53811 D33 -0.30606 -0.00252 0.00000 -0.05283 -0.05281 -0.35887 D34 3.06178 0.00086 0.00000 -0.00641 -0.00646 3.05532 D35 -3.08980 -0.00389 0.00000 -0.04567 -0.04562 -3.13542 D36 0.27804 -0.00051 0.00000 0.00076 0.00073 0.27878 D37 -1.42520 0.00688 0.00000 0.09134 0.09126 -1.33394 D38 0.26176 0.00429 0.00000 0.07673 0.07671 0.33847 D39 3.07314 0.00352 0.00000 0.05050 0.05046 3.12360 D40 1.49016 0.00353 0.00000 0.04485 0.04483 1.53498 D41 -3.10607 0.00093 0.00000 0.03024 0.03028 -3.07579 D42 -0.29468 0.00017 0.00000 0.00401 0.00403 -0.29066 Item Value Threshold Converged? Maximum Force 0.007783 0.000450 NO RMS Force 0.002940 0.000300 NO Maximum Displacement 0.162487 0.001800 NO RMS Displacement 0.053992 0.001200 NO Predicted change in Energy=-8.599647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440095 0.112141 0.929205 2 6 0 -1.806207 0.464873 -0.238063 3 6 0 -0.809318 -0.291822 -0.800832 4 6 0 0.904742 0.342097 0.677852 5 6 0 0.156157 1.190116 1.455047 6 6 0 -0.737408 0.741346 2.398137 7 1 0 -3.228044 0.718301 1.331387 8 1 0 -1.921738 1.477733 -0.584276 9 1 0 0.084725 2.219268 1.147059 10 1 0 -0.659522 -0.261325 2.775214 11 1 0 -1.294785 1.431904 3.000209 12 1 0 -2.398937 -0.903692 1.275588 13 1 0 -0.341185 0.012230 -1.716619 14 1 0 -0.708748 -1.329749 -0.543523 15 1 0 1.068424 -0.672607 0.989596 16 1 0 1.596856 0.728244 -0.044772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374317 0.000000 3 C 2.411565 1.372255 0.000000 4 C 3.362141 2.864127 2.350822 0.000000 5 C 2.859906 2.691370 2.866579 1.372424 0.000000 6 C 2.335124 2.858027 3.362441 2.411521 1.374508 7 H 1.072402 2.132843 3.378897 4.201018 3.419169 8 H 2.103369 1.076613 2.101357 3.297215 2.925612 9 H 3.295779 2.927813 3.301389 2.101512 1.076621 10 H 2.591846 3.304859 3.579313 2.685138 2.124819 11 H 2.709718 3.418057 4.201765 3.379193 2.133359 12 H 1.074053 2.124956 2.685664 3.581001 3.308283 13 H 3.378726 2.130095 1.072503 2.719308 3.419682 14 H 2.691753 2.125650 1.074064 2.624915 3.330475 15 H 3.595716 3.326336 2.622316 1.074058 2.125703 16 H 4.198236 3.418708 2.720632 1.072529 2.130352 6 7 8 9 10 6 C 0.000000 7 H 2.709567 0.000000 8 H 3.292368 2.439865 0.000000 9 H 2.103652 3.641609 2.751961 0.000000 10 H 1.074059 3.105094 3.987942 3.059107 0.000000 11 H 1.072396 2.651732 3.639190 2.440729 1.822418 12 H 2.593635 1.822469 3.059084 3.992239 2.384759 13 H 4.197596 4.257092 2.434758 3.640477 4.511401 14 H 3.597724 3.749220 3.058588 4.010385 3.486828 15 H 2.691520 4.528916 4.005259 3.058660 2.518608 16 H 3.378870 5.017328 3.637760 2.435191 3.744705 11 12 13 14 15 11 H 0.000000 12 H 3.106200 0.000000 13 H 5.017300 3.745204 0.000000 14 H 4.530807 2.519410 1.819935 0.000000 15 H 3.749172 3.486801 3.127234 2.437340 0.000000 16 H 4.257774 4.513638 2.657772 3.130479 1.819764 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 1.167534 1.206589 -0.191335 2 6 0 1.344671 0.000076 0.442462 3 6 0 1.176289 -1.204960 -0.192061 4 6 0 -1.174533 -1.205612 -0.192478 5 6 0 -1.346698 -0.000597 0.441435 6 6 0 -1.167589 1.205899 -0.192250 7 1 0 1.325273 2.129907 0.330820 8 1 0 1.373361 -0.000723 1.518692 9 1 0 -1.378600 -0.001286 1.517583 10 1 0 -1.191007 1.256023 -1.264883 11 1 0 -1.326459 2.129686 0.328721 12 1 0 1.193752 1.257504 -1.263860 13 1 0 1.329166 -2.127182 0.333674 14 1 0 1.221203 -1.261756 -1.263681 15 1 0 -1.216137 -1.262459 -1.264223 16 1 0 -1.328605 -2.128086 0.332518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4950366 3.5072110 2.2913234 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 226.0369248148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000099 -0.000111 0.001259 Ang= 0.15 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=4724399. 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) = -231.594606905 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.010680278 0.006333245 0.008771761 2 6 -0.008071318 -0.008109437 -0.006198918 3 6 0.009025414 0.005880735 0.006658219 4 6 -0.008892730 -0.000828037 -0.008693619 5 6 0.009131062 -0.001776817 0.008694951 6 6 -0.011069471 -0.001840729 -0.010148573 7 1 0.000416756 0.000035017 0.000330527 8 1 -0.002676835 -0.001793592 -0.001977638 9 1 0.002704573 0.000189667 0.002679034 10 1 0.001049612 0.001092703 0.001298452 11 1 -0.000299894 -0.000211194 -0.000334034 12 1 -0.001652495 0.000079885 -0.001071891 13 1 0.000432594 0.000218130 0.000440255 14 1 -0.000281560 0.000360025 -0.000181710 15 1 0.000075849 0.000491661 0.000138327 16 1 -0.000571836 -0.000121261 -0.000405143 ------------------------------------------------------------------- Cartesian Forces: Max 0.011069471 RMS 0.004885969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005744768 RMS 0.001896349 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 --- -0.12475 0.00473 0.01109 0.01286 0.01571 Eigenvalues --- 0.01620 0.03281 0.04606 0.04951 0.05436 Eigenvalues --- 0.05758 0.05815 0.06008 0.06190 0.06965 Eigenvalues --- 0.07885 0.07909 0.08055 0.08065 0.08578 Eigenvalues --- 0.08730 0.08862 0.14241 0.14704 0.15391 Eigenvalues --- 0.15410 0.18376 0.27335 0.32433 0.33860 Eigenvalues --- 0.34436 0.34436 0.34437 0.34438 0.34441 Eigenvalues --- 0.34441 0.34443 0.34449 0.34598 0.35346 Eigenvalues --- 0.35809 0.431721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R13 1 0.61292 -0.55822 0.17855 -0.17626 -0.17602 R10 D35 D17 D36 D20 1 0.17195 0.12968 -0.12703 0.12444 -0.12341 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07977 -0.17626 -0.00081 -0.12475 2 R2 -0.59857 0.61292 -0.00009 0.00473 3 R3 0.00437 0.00213 -0.01549 0.01109 4 R4 0.00331 0.00313 -0.00171 0.01286 5 R5 -0.07398 0.17855 -0.00252 0.01571 6 R6 0.00040 -0.00620 0.00363 0.01620 7 R7 0.59965 -0.55822 0.00010 0.03281 8 R8 -0.00329 0.00199 0.00003 0.04606 9 R9 -0.00231 0.00091 -0.00129 0.04951 10 R10 -0.06789 0.17195 -0.00006 0.05436 11 R11 -0.00231 0.00098 0.00193 0.05758 12 R12 -0.00329 0.00209 0.00330 0.05815 13 R13 0.08039 -0.17602 -0.00103 0.06008 14 R14 0.00040 -0.00592 0.00110 0.06190 15 R15 0.00331 0.00312 0.00001 0.06965 16 R16 0.00437 0.00211 -0.00002 0.07885 17 A1 0.10607 -0.10626 0.00019 0.07909 18 A2 -0.01863 0.01898 -0.00001 0.08055 19 A3 -0.00236 0.01764 0.00003 0.08065 20 A4 0.01707 0.01010 -0.00065 0.08578 21 A5 0.00307 -0.01158 0.00007 0.08730 22 A6 -0.02365 0.00157 0.00005 0.08862 23 A7 -0.00073 0.02067 -0.00027 0.14241 24 A8 -0.00149 -0.01097 0.00344 0.14704 25 A9 0.00336 -0.00840 0.00025 0.15391 26 A10 -0.11386 0.10238 -0.00011 0.15410 27 A11 0.01989 -0.01878 0.00005 0.18376 28 A12 0.00298 -0.01837 0.00308 0.27335 29 A13 -0.01723 0.01226 0.00007 0.32433 30 A14 0.00658 -0.00354 0.00005 0.33860 31 A15 0.02218 -0.00305 -0.00003 0.34436 32 A16 -0.12266 0.10512 -0.00001 0.34436 33 A17 0.00864 -0.00345 -0.00024 0.34437 34 A18 -0.01520 0.01197 -0.00033 0.34438 35 A19 0.00376 -0.01757 -0.00001 0.34441 36 A20 0.02097 -0.02067 -0.00004 0.34441 37 A21 0.02226 -0.00299 -0.00029 0.34443 38 A22 -0.00001 0.01929 -0.00065 0.34449 39 A23 0.00380 -0.00679 -0.00001 0.34598 40 A24 -0.00198 -0.01082 -0.00016 0.35346 41 A25 0.10796 -0.10654 -0.00175 0.35809 42 A26 0.00363 -0.01224 -0.00302 0.43172 43 A27 0.01465 0.01208 0.000001000.00000 44 A28 -0.00236 0.01821 0.000001000.00000 45 A29 -0.01847 0.01812 0.000001000.00000 46 A30 -0.02387 0.00152 0.000001000.00000 47 D1 0.06843 -0.05966 0.000001000.00000 48 D2 0.06308 -0.06365 0.000001000.00000 49 D3 0.15248 -0.11112 0.000001000.00000 50 D4 0.14712 -0.11512 0.000001000.00000 51 D5 0.00247 0.01347 0.000001000.00000 52 D6 -0.00288 0.00948 0.000001000.00000 53 D7 -0.00041 0.00060 0.000001000.00000 54 D8 -0.00973 -0.00488 0.000001000.00000 55 D9 0.01241 -0.00546 0.000001000.00000 56 D10 -0.01299 0.00605 0.000001000.00000 57 D11 -0.02230 0.00057 0.000001000.00000 58 D12 -0.00016 0.00000 0.000001000.00000 59 D13 0.00875 0.00550 0.000001000.00000 60 D14 -0.00056 0.00002 0.000001000.00000 61 D15 0.02158 -0.00055 0.000001000.00000 62 D16 0.04972 -0.05170 0.000001000.00000 63 D17 0.13807 -0.12703 0.000001000.00000 64 D18 -0.01038 0.00206 0.000001000.00000 65 D19 0.05436 -0.04808 0.000001000.00000 66 D20 0.14271 -0.12341 0.000001000.00000 67 D21 -0.00574 0.00568 0.000001000.00000 68 D22 -0.00057 -0.00111 0.000001000.00000 69 D23 -0.01007 -0.00687 0.000001000.00000 70 D24 0.01238 -0.00915 0.000001000.00000 71 D25 -0.01249 0.00789 0.000001000.00000 72 D26 -0.02198 0.00214 0.000001000.00000 73 D27 0.00047 -0.00014 0.000001000.00000 74 D28 0.00923 0.00561 0.000001000.00000 75 D29 -0.00026 -0.00015 0.000001000.00000 76 D30 0.02218 -0.00243 0.000001000.00000 77 D31 -0.04790 0.05335 0.000001000.00000 78 D32 -0.05532 0.04811 0.000001000.00000 79 D33 0.01488 -0.00227 0.000001000.00000 80 D34 0.00746 -0.00751 0.000001000.00000 81 D35 -0.13930 0.12968 0.000001000.00000 82 D36 -0.14672 0.12444 0.000001000.00000 83 D37 -0.07280 0.05823 0.000001000.00000 84 D38 -0.00515 -0.01563 0.000001000.00000 85 D39 -0.15536 0.10787 0.000001000.00000 86 D40 -0.06453 0.06406 0.000001000.00000 87 D41 0.00312 -0.00979 0.000001000.00000 88 D42 -0.14709 0.11370 0.000001000.00000 RFO step: Lambda0=5.280149865D-06 Lambda=-1.17424887D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.04985326 RMS(Int)= 0.00152487 Iteration 2 RMS(Cart)= 0.00214252 RMS(Int)= 0.00038601 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00038600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59708 0.00008 0.00000 0.00864 0.00865 2.60573 R2 4.41274 -0.00574 0.00000 -0.18115 -0.18116 4.23159 R3 2.02655 -0.00016 0.00000 0.00062 0.00062 2.02717 R4 2.02967 -0.00048 0.00000 -0.00089 -0.00089 2.02877 R5 2.59319 -0.00035 0.00000 0.01006 0.01007 2.60326 R6 2.03450 -0.00076 0.00000 -0.00004 -0.00004 2.03446 R7 4.44241 -0.00506 0.00000 -0.19821 -0.19820 4.24421 R8 2.02674 -0.00013 0.00000 0.00045 0.00045 2.02719 R9 2.02969 -0.00042 0.00000 -0.00095 -0.00095 2.02874 R10 2.59351 -0.00041 0.00000 0.00869 0.00867 2.60218 R11 2.02967 -0.00041 0.00000 -0.00096 -0.00096 2.02871 R12 2.02679 -0.00014 0.00000 0.00038 0.00038 2.02717 R13 2.59744 -0.00003 0.00000 0.00795 0.00794 2.60539 R14 2.03452 -0.00076 0.00000 -0.00010 -0.00010 2.03441 R15 2.02968 -0.00049 0.00000 -0.00089 -0.00089 2.02878 R16 2.02653 -0.00017 0.00000 0.00059 0.00059 2.02712 A1 1.69997 0.00253 0.00000 0.04866 0.04836 1.74833 A2 2.10872 -0.00030 0.00000 -0.00233 -0.00351 2.10521 A3 2.09323 -0.00020 0.00000 -0.00606 -0.00599 2.08724 A4 1.71887 0.00107 0.00000 0.01931 0.01914 1.73801 A5 1.59483 -0.00224 0.00000 -0.02467 -0.02441 1.57042 A6 2.02841 -0.00002 0.00000 -0.00742 -0.00749 2.02092 A7 2.14345 0.00066 0.00000 -0.00997 -0.01035 2.13310 A8 2.05454 -0.00062 0.00000 0.00017 -0.00007 2.05447 A9 2.05426 -0.00057 0.00000 -0.00006 -0.00029 2.05397 A10 1.69414 0.00244 0.00000 0.05248 0.05217 1.74631 A11 2.10708 -0.00018 0.00000 -0.00128 -0.00258 2.10450 A12 2.09745 -0.00026 0.00000 -0.00711 -0.00661 2.09084 A13 1.71367 0.00107 0.00000 0.02126 0.02100 1.73467 A14 1.61243 -0.00313 0.00000 -0.04143 -0.04116 1.57128 A15 2.02378 0.00025 0.00000 -0.00398 -0.00389 2.01989 A16 1.69625 0.00240 0.00000 0.05115 0.05081 1.74706 A17 1.60973 -0.00305 0.00000 -0.04001 -0.03973 1.57000 A18 1.71510 0.00101 0.00000 0.02085 0.02063 1.73573 A19 2.09730 -0.00026 0.00000 -0.00705 -0.00656 2.09074 A20 2.10722 -0.00018 0.00000 -0.00154 -0.00281 2.10441 A21 2.02345 0.00026 0.00000 -0.00368 -0.00360 2.01985 A22 2.14290 0.00066 0.00000 -0.00978 -0.01004 2.13287 A23 2.05426 -0.00054 0.00000 -0.00019 -0.00045 2.05380 A24 2.05471 -0.00063 0.00000 0.00033 0.00006 2.05477 A25 1.70156 0.00253 0.00000 0.04833 0.04802 1.74957 A26 1.59298 -0.00219 0.00000 -0.02363 -0.02339 1.56958 A27 1.71904 0.00105 0.00000 0.01865 0.01852 1.73756 A28 2.09271 -0.00018 0.00000 -0.00591 -0.00582 2.08689 A29 2.10931 -0.00033 0.00000 -0.00257 -0.00376 2.10554 A30 2.02832 -0.00002 0.00000 -0.00734 -0.00742 2.02089 D1 1.33718 -0.00496 0.00000 -0.09544 -0.09547 1.24171 D2 -1.53334 -0.00263 0.00000 -0.05320 -0.05323 -1.58658 D3 -3.12177 -0.00212 0.00000 -0.04131 -0.04140 3.12001 D4 0.29089 0.00021 0.00000 0.00092 0.00083 0.29172 D5 -0.33655 -0.00380 0.00000 -0.09426 -0.09415 -0.43070 D6 3.07611 -0.00147 0.00000 -0.05203 -0.05191 3.02419 D7 0.00006 0.00001 0.00000 -0.00017 -0.00011 -0.00005 D8 -2.10113 0.00029 0.00000 0.00476 0.00522 -2.09590 D9 2.14444 0.00060 0.00000 0.01457 0.01536 2.15980 D10 -2.14325 -0.00061 0.00000 -0.01530 -0.01605 -2.15930 D11 2.03875 -0.00032 0.00000 -0.01037 -0.01071 2.02804 D12 0.00113 -0.00002 0.00000 -0.00056 -0.00057 0.00056 D13 2.10191 -0.00030 0.00000 -0.00531 -0.00572 2.09620 D14 0.00073 -0.00001 0.00000 -0.00038 -0.00038 0.00034 D15 -2.03689 0.00029 0.00000 0.00943 0.00976 -2.02713 D16 -1.33434 0.00501 0.00000 0.09354 0.09360 -1.24073 D17 3.13507 0.00222 0.00000 0.03473 0.03479 -3.11333 D18 0.35735 0.00275 0.00000 0.07507 0.07500 0.43235 D19 1.53623 0.00267 0.00000 0.05134 0.05141 1.58764 D20 -0.27755 -0.00012 0.00000 -0.00747 -0.00741 -0.28496 D21 -3.05526 0.00042 0.00000 0.03287 0.03281 -3.02246 D22 0.00038 0.00000 0.00000 -0.00022 -0.00028 0.00010 D23 2.10844 -0.00049 0.00000 -0.00802 -0.00874 2.09970 D24 -2.13948 -0.00066 0.00000 -0.01663 -0.01766 -2.15714 D25 2.13923 0.00067 0.00000 0.01664 0.01763 2.15686 D26 -2.03590 0.00018 0.00000 0.00884 0.00918 -2.02672 D27 -0.00064 0.00001 0.00000 0.00024 0.00026 -0.00038 D28 -2.10804 0.00049 0.00000 0.00758 0.00825 -2.09980 D29 0.00002 0.00000 0.00000 -0.00022 -0.00021 -0.00019 D30 2.03528 -0.00017 0.00000 -0.00882 -0.00913 2.02615 D31 1.33088 -0.00492 0.00000 -0.09135 -0.09142 1.23947 D32 -1.53811 -0.00264 0.00000 -0.05041 -0.05046 -1.58857 D33 -0.35887 -0.00273 0.00000 -0.07373 -0.07366 -0.43254 D34 3.05532 -0.00046 0.00000 -0.03279 -0.03271 3.02261 D35 -3.13542 -0.00221 0.00000 -0.03386 -0.03394 3.11383 D36 0.27878 0.00007 0.00000 0.00708 0.00701 0.28579 D37 -1.33394 0.00486 0.00000 0.09303 0.09309 -1.24085 D38 0.33847 0.00376 0.00000 0.09286 0.09276 0.43123 D39 3.12360 0.00205 0.00000 0.03989 0.04001 -3.11958 D40 1.53498 0.00259 0.00000 0.05200 0.05204 1.58702 D41 -3.07579 0.00150 0.00000 0.05183 0.05171 -3.02408 D42 -0.29066 -0.00021 0.00000 -0.00114 -0.00104 -0.29170 Item Value Threshold Converged? Maximum Force 0.005745 0.000450 NO RMS Force 0.001896 0.000300 NO Maximum Displacement 0.135414 0.001800 NO RMS Displacement 0.049770 0.001200 NO Predicted change in Energy=-5.976565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406150 0.130670 0.958031 2 6 0 -1.819446 0.452838 -0.247513 3 6 0 -0.770678 -0.271156 -0.770641 4 6 0 0.866885 0.333779 0.642398 5 6 0 0.170009 1.187064 1.468495 6 6 0 -0.772889 0.733534 2.366326 7 1 0 -3.208775 0.724101 1.350947 8 1 0 -1.988876 1.441552 -0.638390 9 1 0 0.152080 2.231491 1.208022 10 1 0 -0.716100 -0.274943 2.730106 11 1 0 -1.315605 1.422562 2.983901 12 1 0 -2.348371 -0.877265 1.323140 13 1 0 -0.316904 0.018278 -1.698590 14 1 0 -0.637090 -1.297844 -0.486741 15 1 0 1.000087 -0.692964 0.926232 16 1 0 1.576739 0.717362 -0.064514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378895 0.000000 3 C 2.413408 1.377586 0.000000 4 C 3.294486 2.832400 2.245938 0.000000 5 C 2.830749 2.727948 2.832848 1.377014 0.000000 6 C 2.239260 2.829527 3.293928 2.412589 1.378712 7 H 1.072730 2.135157 3.381714 4.155165 3.412380 8 H 2.107389 1.076590 2.105912 3.320083 3.027295 9 H 3.319712 3.028052 3.321119 2.105276 1.076566 10 H 2.482145 3.257799 3.501174 2.689778 2.124692 11 H 2.638640 3.411196 4.154781 3.381027 2.135173 12 H 1.073581 2.125061 2.690799 3.502557 3.259574 13 H 3.381599 2.133564 1.072741 2.642181 3.410802 14 H 2.693992 2.126048 1.073561 2.489797 3.263299 15 H 3.504545 3.261948 2.488556 1.073548 2.125461 16 H 4.153699 3.411382 2.643132 1.072732 2.132985 6 7 8 9 10 6 C 0.000000 7 H 2.639058 0.000000 8 H 3.317866 2.441383 0.000000 9 H 2.107394 3.686190 2.935462 0.000000 10 H 1.073586 3.018874 3.989120 3.058216 0.000000 11 H 1.072707 2.595858 3.684379 2.441764 1.818060 12 H 2.482953 1.818088 3.058390 3.991224 2.237556 13 H 4.152475 4.261546 2.438282 3.683294 4.456308 14 H 3.504986 3.752189 3.058531 3.993897 3.376489 15 H 2.692992 4.461275 3.992255 3.057933 2.524678 16 H 3.380828 4.990463 3.683394 2.437537 3.748558 11 12 13 14 15 11 H 0.000000 12 H 3.018930 0.000000 13 H 4.989503 3.749627 0.000000 14 H 4.461653 2.526071 1.817491 0.000000 15 H 3.751250 3.376933 3.021593 2.245601 0.000000 16 H 4.260962 4.458128 2.597076 3.023304 1.817450 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 1.121656 1.205482 -0.186597 2 6 0 1.363656 -0.002123 0.433466 3 6 0 1.121232 -1.207926 -0.187026 4 6 0 -1.124703 -1.204395 -0.187095 5 6 0 -1.364289 0.001567 0.432922 6 6 0 -1.117602 1.208184 -0.186809 7 1 0 1.301262 2.129508 0.327861 8 1 0 1.466773 -0.002874 1.505106 9 1 0 -1.468686 0.000868 1.504414 10 1 0 -1.116134 1.262550 -1.259017 11 1 0 -1.294593 2.132978 0.327126 12 1 0 1.121421 1.260218 -1.258782 13 1 0 1.294771 -2.132033 0.329387 14 1 0 1.121690 -1.265853 -1.259023 15 1 0 -1.123908 -1.262117 -1.259090 16 1 0 -1.302302 -2.127977 0.328861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5058456 3.6419963 2.3418824 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4993595186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 -0.000185 0.000886 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600046674 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 0.008649010 0.005085873 0.003903078 2 6 -0.004800990 -0.007572171 -0.003344393 3 6 0.004489388 0.005810812 0.006072049 4 6 -0.007787524 0.000729691 -0.005075366 5 6 0.006076873 -0.003060676 0.006378283 6 6 -0.006279927 -0.000469715 -0.008612053 7 1 -0.000080313 -0.000049721 -0.000230777 8 1 -0.001674947 -0.001459154 -0.001175306 9 1 0.001741442 -0.000153220 0.001826117 10 1 0.001811483 0.001039586 0.001957246 11 1 0.000253868 0.000086365 0.000061342 12 1 -0.002291318 -0.000484445 -0.001617966 13 1 -0.000217515 -0.000010953 -0.000078881 14 1 -0.001760354 -0.000427571 -0.001616070 15 1 0.001806268 0.000861642 0.001429242 16 1 0.000064556 0.000073657 0.000123456 ------------------------------------------------------------------- Cartesian Forces: Max 0.008649010 RMS 0.003614695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003273307 RMS 0.001202291 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12446 0.00472 0.01255 0.01469 0.01513 Eigenvalues --- 0.01617 0.03437 0.04709 0.04756 0.05697 Eigenvalues --- 0.05759 0.05887 0.05977 0.06531 0.06620 Eigenvalues --- 0.07814 0.07986 0.08135 0.08177 0.08597 Eigenvalues --- 0.08801 0.09251 0.14888 0.14987 0.15213 Eigenvalues --- 0.15219 0.18744 0.27121 0.32455 0.33802 Eigenvalues --- 0.34436 0.34436 0.34437 0.34439 0.34441 Eigenvalues --- 0.34441 0.34443 0.34450 0.34598 0.35323 Eigenvalues --- 0.35796 0.434101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R13 1 0.61961 -0.55749 0.17739 -0.17576 -0.17548 R10 D35 D17 D36 D20 1 0.17089 0.12818 -0.12552 0.12286 -0.12181 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07877 -0.17576 -0.00081 -0.12446 2 R2 -0.59997 0.61961 -0.00003 0.00472 3 R3 0.00424 0.00213 0.00018 0.01255 4 R4 0.00321 0.00314 -0.00831 0.01469 5 R5 -0.07420 0.17739 -0.00310 0.01513 6 R6 0.00031 -0.00622 0.00247 0.01617 7 R7 0.60077 -0.55749 0.00005 0.03437 8 R8 -0.00341 0.00199 -0.00004 0.04709 9 R9 -0.00241 0.00092 -0.00035 0.04756 10 R10 -0.06807 0.17089 0.00001 0.05697 11 R11 -0.00241 0.00099 -0.00103 0.05759 12 R12 -0.00341 0.00208 0.00008 0.05887 13 R13 0.07942 -0.17548 0.00035 0.05977 14 R14 0.00031 -0.00594 0.00069 0.06531 15 R15 0.00321 0.00313 -0.00009 0.06620 16 R16 0.00424 0.00211 0.00000 0.07814 17 A1 0.10590 -0.10562 0.00021 0.07986 18 A2 -0.02303 0.02196 0.00036 0.08135 19 A3 -0.00349 0.01871 0.00005 0.08177 20 A4 0.01698 0.00890 -0.00004 0.08597 21 A5 0.00233 -0.01091 0.00158 0.08801 22 A6 -0.02450 0.00310 0.00031 0.09251 23 A7 -0.00067 0.02020 0.00185 0.14888 24 A8 -0.00094 -0.01085 -0.00057 0.14987 25 A9 0.00278 -0.00774 0.00007 0.15213 26 A10 -0.11254 0.09838 0.00038 0.15219 27 A11 0.02457 -0.02124 0.00011 0.18744 28 A12 0.00293 -0.01877 0.00073 0.27121 29 A13 -0.01828 0.01338 -0.00033 0.32455 30 A14 0.00586 -0.00192 -0.00047 0.33802 31 A15 0.02291 -0.00419 0.00000 0.34436 32 A16 -0.12151 0.10122 0.00001 0.34436 33 A17 0.00788 -0.00180 -0.00003 0.34437 34 A18 -0.01621 0.01307 -0.00004 0.34439 35 A19 0.00369 -0.01799 -0.00001 0.34441 36 A20 0.02580 -0.02317 -0.00002 0.34441 37 A21 0.02305 -0.00414 -0.00026 0.34443 38 A22 0.00022 0.01888 -0.00011 0.34450 39 A23 0.00318 -0.00617 0.00001 0.34598 40 A24 -0.00146 -0.01067 0.00056 0.35323 41 A25 0.10782 -0.10591 -0.00001 0.35796 42 A26 0.00281 -0.01158 -0.00566 0.43410 43 A27 0.01462 0.01089 0.000001000.00000 44 A28 -0.00351 0.01936 0.000001000.00000 45 A29 -0.02283 0.02099 0.000001000.00000 46 A30 -0.02474 0.00305 0.000001000.00000 47 D1 0.06646 -0.05639 0.000001000.00000 48 D2 0.06169 -0.06063 0.000001000.00000 49 D3 0.15033 -0.10886 0.000001000.00000 50 D4 0.14556 -0.11310 0.000001000.00000 51 D5 0.00217 0.01418 0.000001000.00000 52 D6 -0.00260 0.00994 0.000001000.00000 53 D7 -0.00033 0.00060 0.000001000.00000 54 D8 -0.00846 -0.00583 0.000001000.00000 55 D9 0.01500 -0.00765 0.000001000.00000 56 D10 -0.01552 0.00834 0.000001000.00000 57 D11 -0.02365 0.00191 0.000001000.00000 58 D12 -0.00020 0.00009 0.000001000.00000 59 D13 0.00756 0.00650 0.000001000.00000 60 D14 -0.00057 0.00007 0.000001000.00000 61 D15 0.02289 -0.00175 0.000001000.00000 62 D16 0.04919 -0.05075 0.000001000.00000 63 D17 0.13826 -0.12552 0.000001000.00000 64 D18 -0.01005 0.00096 0.000001000.00000 65 D19 0.05332 -0.04704 0.000001000.00000 66 D20 0.14239 -0.12181 0.000001000.00000 67 D21 -0.00592 0.00467 0.000001000.00000 68 D22 -0.00063 -0.00115 0.000001000.00000 69 D23 -0.00777 -0.00945 0.000001000.00000 70 D24 0.01583 -0.01294 0.000001000.00000 71 D25 -0.01597 0.01167 0.000001000.00000 72 D26 -0.02311 0.00338 0.000001000.00000 73 D27 0.00048 -0.00011 0.000001000.00000 74 D28 0.00691 0.00815 0.000001000.00000 75 D29 -0.00023 -0.00014 0.000001000.00000 76 D30 0.02337 -0.00363 0.000001000.00000 77 D31 -0.04741 0.05255 0.000001000.00000 78 D32 -0.05427 0.04723 0.000001000.00000 79 D33 0.01456 -0.00115 0.000001000.00000 80 D34 0.00769 -0.00647 0.000001000.00000 81 D35 -0.13959 0.12818 0.000001000.00000 82 D36 -0.14645 0.12286 0.000001000.00000 83 D37 -0.07074 0.05502 0.000001000.00000 84 D38 -0.00481 -0.01628 0.000001000.00000 85 D39 -0.15318 0.10569 0.000001000.00000 86 D40 -0.06308 0.06112 0.000001000.00000 87 D41 0.00285 -0.01019 0.000001000.00000 88 D42 -0.14552 0.11178 0.000001000.00000 RFO step: Lambda0=5.245982022D-06 Lambda=-4.53822806D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03907079 RMS(Int)= 0.00176399 Iteration 2 RMS(Cart)= 0.00233056 RMS(Int)= 0.00066969 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00066967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60573 -0.00222 0.00000 -0.00282 -0.00281 2.60293 R2 4.23159 -0.00198 0.00000 -0.16631 -0.16631 4.06528 R3 2.02717 -0.00005 0.00000 0.00096 0.00096 2.02813 R4 2.02877 -0.00022 0.00000 -0.00047 -0.00047 2.02831 R5 2.60326 -0.00273 0.00000 0.00134 0.00135 2.60461 R6 2.03446 -0.00065 0.00000 0.00064 0.00064 2.03510 R7 4.24421 -0.00115 0.00000 -0.18907 -0.18907 4.05513 R8 2.02719 -0.00003 0.00000 0.00078 0.00078 2.02797 R9 2.02874 -0.00024 0.00000 -0.00090 -0.00090 2.02784 R10 2.60218 -0.00215 0.00000 0.00356 0.00354 2.60572 R11 2.02871 -0.00022 0.00000 -0.00085 -0.00085 2.02787 R12 2.02717 -0.00001 0.00000 0.00084 0.00084 2.02801 R13 2.60539 -0.00204 0.00000 -0.00202 -0.00203 2.60335 R14 2.03441 -0.00062 0.00000 0.00071 0.00071 2.03512 R15 2.02878 -0.00022 0.00000 -0.00046 -0.00046 2.02833 R16 2.02712 -0.00004 0.00000 0.00103 0.00103 2.02815 A1 1.74833 0.00150 0.00000 0.05268 0.05260 1.80093 A2 2.10521 -0.00041 0.00000 -0.00995 -0.01204 2.09317 A3 2.08724 -0.00038 0.00000 -0.01190 -0.01324 2.07399 A4 1.73801 0.00067 0.00000 0.02597 0.02593 1.76394 A5 1.57042 -0.00008 0.00000 0.00804 0.00841 1.57883 A6 2.02092 -0.00006 0.00000 -0.01331 -0.01432 2.00660 A7 2.13310 -0.00002 0.00000 -0.02083 -0.02140 2.11171 A8 2.05447 -0.00023 0.00000 0.00237 0.00185 2.05632 A9 2.05397 -0.00015 0.00000 0.00277 0.00225 2.05623 A10 1.74631 0.00133 0.00000 0.05685 0.05672 1.80303 A11 2.10450 -0.00030 0.00000 -0.00888 -0.01134 2.09316 A12 2.09084 -0.00047 0.00000 -0.01476 -0.01587 2.07497 A13 1.73467 0.00078 0.00000 0.03045 0.03032 1.76499 A14 1.57128 -0.00030 0.00000 -0.00117 -0.00065 1.57063 A15 2.01989 0.00004 0.00000 -0.01105 -0.01197 2.00792 A16 1.74706 0.00120 0.00000 0.05521 0.05503 1.80209 A17 1.57000 -0.00021 0.00000 -0.00019 0.00031 1.57031 A18 1.73573 0.00077 0.00000 0.02925 0.02915 1.76488 A19 2.09074 -0.00047 0.00000 -0.01442 -0.01548 2.07526 A20 2.10441 -0.00025 0.00000 -0.00856 -0.01089 2.09352 A21 2.01985 0.00001 0.00000 -0.01102 -0.01191 2.00794 A22 2.13287 -0.00005 0.00000 -0.02038 -0.02090 2.11197 A23 2.05380 -0.00010 0.00000 0.00276 0.00222 2.05602 A24 2.05477 -0.00025 0.00000 0.00207 0.00154 2.05631 A25 1.74957 0.00131 0.00000 0.05110 0.05098 1.80056 A26 1.56958 -0.00003 0.00000 0.00901 0.00936 1.57894 A27 1.73756 0.00078 0.00000 0.02596 0.02596 1.76352 A28 2.08689 -0.00033 0.00000 -0.01159 -0.01289 2.07400 A29 2.10554 -0.00042 0.00000 -0.00995 -0.01200 2.09354 A30 2.02089 -0.00008 0.00000 -0.01334 -0.01435 2.00654 D1 1.24171 -0.00257 0.00000 -0.09985 -0.09983 1.14188 D2 -1.58658 -0.00110 0.00000 -0.04318 -0.04322 -1.62980 D3 3.12001 -0.00089 0.00000 -0.03617 -0.03654 3.08348 D4 0.29172 0.00059 0.00000 0.02051 0.02007 0.31180 D5 -0.43070 -0.00327 0.00000 -0.13750 -0.13704 -0.56774 D6 3.02419 -0.00180 0.00000 -0.08083 -0.08043 2.94376 D7 -0.00005 0.00003 0.00000 -0.00033 -0.00028 -0.00034 D8 -2.09590 0.00024 0.00000 0.00436 0.00444 -2.09147 D9 2.15980 0.00026 0.00000 0.01413 0.01479 2.17460 D10 -2.15930 -0.00024 0.00000 -0.01524 -0.01588 -2.17518 D11 2.02804 -0.00002 0.00000 -0.01056 -0.01116 2.01688 D12 0.00056 -0.00001 0.00000 -0.00078 -0.00080 -0.00024 D13 2.09620 -0.00022 0.00000 -0.00536 -0.00538 2.09081 D14 0.00034 -0.00001 0.00000 -0.00067 -0.00067 -0.00032 D15 -2.02713 0.00001 0.00000 0.00910 0.00969 -2.01744 D16 -1.24073 0.00268 0.00000 0.09812 0.09814 -1.14259 D17 -3.11333 0.00094 0.00000 0.02595 0.02635 -3.08698 D18 0.43235 0.00301 0.00000 0.12700 0.12651 0.55887 D19 1.58764 0.00119 0.00000 0.04139 0.04147 1.62911 D20 -0.28496 -0.00055 0.00000 -0.03077 -0.03033 -0.31528 D21 -3.02246 0.00152 0.00000 0.07027 0.06984 -2.95262 D22 0.00010 0.00000 0.00000 -0.00026 -0.00032 -0.00022 D23 2.09970 -0.00039 0.00000 -0.00933 -0.00963 2.09007 D24 -2.15714 -0.00036 0.00000 -0.01821 -0.01918 -2.17632 D25 2.15686 0.00036 0.00000 0.01809 0.01904 2.17590 D26 -2.02672 -0.00004 0.00000 0.00902 0.00973 -2.01699 D27 -0.00038 0.00000 0.00000 0.00015 0.00019 -0.00019 D28 -2.09980 0.00041 0.00000 0.00912 0.00936 -2.09044 D29 -0.00019 0.00001 0.00000 0.00005 0.00005 -0.00014 D30 2.02615 0.00004 0.00000 -0.00882 -0.00949 2.01665 D31 1.23947 -0.00264 0.00000 -0.09633 -0.09639 1.14308 D32 -1.58857 -0.00114 0.00000 -0.04011 -0.04019 -1.62876 D33 -0.43254 -0.00300 0.00000 -0.12545 -0.12500 -0.55754 D34 3.02261 -0.00150 0.00000 -0.06923 -0.06881 2.95380 D35 3.11383 -0.00099 0.00000 -0.02658 -0.02698 3.08685 D36 0.28579 0.00051 0.00000 0.02964 0.02922 0.31501 D37 -1.24085 0.00261 0.00000 0.09894 0.09894 -1.14191 D38 0.43123 0.00327 0.00000 0.13683 0.13640 0.56763 D39 -3.11958 0.00092 0.00000 0.03628 0.03667 -3.08290 D40 1.58702 0.00113 0.00000 0.04280 0.04285 1.62987 D41 -3.02408 0.00179 0.00000 0.08069 0.08030 -2.94377 D42 -0.29170 -0.00056 0.00000 -0.01985 -0.01942 -0.31112 Item Value Threshold Converged? Maximum Force 0.003273 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.126022 0.001800 NO RMS Displacement 0.039023 0.001200 NO Predicted change in Energy=-2.752072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368832 0.148191 0.977644 2 6 0 -1.837337 0.435304 -0.260232 3 6 0 -0.739368 -0.247977 -0.736997 4 6 0 0.825778 0.328862 0.612964 5 6 0 0.189242 1.183119 1.488406 6 6 0 -0.800433 0.727290 2.331404 7 1 0 -3.190489 0.726513 1.354829 8 1 0 -2.054892 1.398767 -0.689398 9 1 0 0.218768 2.237677 1.271987 10 1 0 -0.740077 -0.277115 2.705030 11 1 0 -1.322030 1.416653 2.967470 12 1 0 -2.320904 -0.860955 1.340096 13 1 0 -0.308532 0.023417 -1.681660 14 1 0 -0.604622 -1.274364 -0.454354 15 1 0 0.959912 -0.697711 0.895278 16 1 0 1.558733 0.711389 -0.071258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377410 0.000000 3 C 2.398352 1.378301 0.000000 4 C 3.220430 2.804636 2.145884 0.000000 5 C 2.806367 2.779206 2.804063 1.378889 0.000000 6 C 2.151255 2.806600 3.220241 2.399238 1.377636 7 H 1.073240 2.127027 3.366505 4.103522 3.413050 8 H 2.107493 1.076928 2.108229 3.337529 3.134560 9 H 3.338901 3.134296 3.336542 2.108636 1.076941 10 H 2.411968 3.241034 3.442150 2.682509 2.115677 11 H 2.581510 3.412718 4.102872 3.367502 2.127466 12 H 1.073333 2.115461 2.681662 3.441801 3.240534 13 H 3.366349 2.127758 1.073156 2.577839 3.412039 14 H 2.680806 2.116657 1.073086 2.399072 3.231681 15 H 3.435531 3.231645 2.398777 1.073100 2.117370 16 H 4.104041 3.412510 2.577762 1.073177 2.128518 6 7 8 9 10 6 C 0.000000 7 H 2.581872 0.000000 8 H 3.339130 2.433181 0.000000 9 H 2.107700 3.730082 3.117744 0.000000 10 H 1.073345 2.972344 4.007425 3.049127 0.000000 11 H 1.073250 2.562818 3.729623 2.433681 1.810081 12 H 2.411855 1.810096 3.048926 4.007005 2.168623 13 H 4.103911 4.245031 2.434326 3.728944 4.418099 14 H 3.435900 3.736758 3.050271 3.999082 3.315805 15 H 2.681771 4.411964 3.999432 3.050853 2.518346 16 H 3.367298 4.958735 3.729995 2.435029 3.737571 11 12 13 14 15 11 H 0.000000 12 H 2.972135 0.000000 13 H 4.958094 3.736678 0.000000 14 H 4.411929 2.517256 1.810576 0.000000 15 H 3.737883 3.314855 2.961348 2.145181 0.000000 16 H 4.246182 4.417665 2.559957 2.961432 1.810618 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 1.075974 1.198733 -0.180261 2 6 0 1.389658 -0.000254 0.420814 3 6 0 1.072420 -1.199617 -0.179687 4 6 0 -1.073464 -1.199409 -0.180053 5 6 0 -1.389548 0.000658 0.421000 6 6 0 -1.075281 1.199828 -0.179922 7 1 0 1.282526 2.121978 0.326491 8 1 0 1.559150 -0.000115 1.484321 9 1 0 -1.558594 0.000575 1.484590 10 1 0 -1.084163 1.259782 -1.251554 11 1 0 -1.280293 2.123243 0.327167 12 1 0 1.084459 1.258332 -1.251905 13 1 0 1.279332 -2.123051 0.326397 14 1 0 1.072414 -1.258896 -1.251134 15 1 0 -1.072767 -1.258539 -1.251522 16 1 0 -1.280624 -2.122938 0.325800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5697787 3.7456223 2.3889934 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 229.1602268176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000136 -0.000570 Ang= -0.07 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=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602497964 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 -0.001247658 0.001182968 0.003039124 2 6 -0.000242131 0.000361866 -0.000530941 3 6 0.003482444 0.000692629 -0.001027913 4 6 0.000001163 -0.000130809 -0.003336656 5 6 0.000566073 0.000222119 -0.000149388 6 6 -0.003044382 0.000473558 0.001136264 7 1 -0.000220635 0.000164622 0.000430023 8 1 -0.000559135 -0.001042074 -0.000369757 9 1 0.000785677 -0.000563791 0.000787615 10 1 0.000725908 0.000133364 0.001258878 11 1 -0.000382386 0.000107919 0.000226409 12 1 -0.001254887 -0.000604838 -0.000437113 13 1 0.000407159 -0.000080808 -0.000349183 14 1 -0.001403723 -0.001080384 -0.001676904 15 1 0.002078862 0.000237184 0.001367369 16 1 0.000307650 -0.000073525 -0.000367826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482444 RMS 0.001200714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003712986 RMS 0.001050585 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12418 0.00468 0.01188 0.01411 0.01510 Eigenvalues --- 0.01777 0.03667 0.04458 0.04825 0.05515 Eigenvalues --- 0.06082 0.06110 0.06156 0.06235 0.06614 Eigenvalues --- 0.07663 0.08021 0.08206 0.08279 0.08618 Eigenvalues --- 0.09066 0.09751 0.14896 0.14911 0.15229 Eigenvalues --- 0.15799 0.19083 0.26939 0.32468 0.33785 Eigenvalues --- 0.34436 0.34436 0.34438 0.34440 0.34441 Eigenvalues --- 0.34441 0.34443 0.34452 0.34598 0.35320 Eigenvalues --- 0.35816 0.435201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R13 1 0.62386 -0.55917 0.17668 -0.17467 -0.17438 R10 D35 D17 D36 D20 1 0.17018 0.12554 -0.12274 0.12052 -0.11936 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07784 -0.17467 -0.00015 -0.12418 2 R2 -0.60274 0.62386 -0.00001 0.00468 3 R3 0.00411 0.00216 0.00010 0.01188 4 R4 0.00309 0.00317 0.00166 0.01411 5 R5 -0.07430 0.17668 -0.00053 0.01510 6 R6 0.00021 -0.00626 0.00057 0.01777 7 R7 0.60001 -0.55917 -0.00001 0.03667 8 R8 -0.00355 0.00202 0.00053 0.04458 9 R9 -0.00253 0.00095 -0.00002 0.04825 10 R10 -0.06816 0.17018 -0.00075 0.05515 11 R11 -0.00253 0.00103 0.00025 0.06082 12 R12 -0.00355 0.00211 0.00040 0.06110 13 R13 0.07844 -0.17438 -0.00003 0.06156 14 R14 0.00021 -0.00598 0.00006 0.06235 15 R15 0.00309 0.00317 0.00299 0.06614 16 R16 0.00410 0.00213 0.00010 0.07663 17 A1 0.10677 -0.10495 0.00095 0.08021 18 A2 -0.02903 0.02652 0.00012 0.08206 19 A3 -0.00777 0.02213 0.00000 0.08279 20 A4 0.01689 0.00792 -0.00004 0.08618 21 A5 0.00141 -0.01077 0.00137 0.09066 22 A6 -0.02678 0.00587 0.00061 0.09751 23 A7 -0.00056 0.01975 -0.00026 0.14896 24 A8 -0.00028 -0.01077 -0.00042 0.14911 25 A9 0.00198 -0.00704 -0.00274 0.15229 26 A10 -0.11144 0.09541 0.00009 0.15799 27 A11 0.03142 -0.02547 0.00000 0.19083 28 A12 0.00699 -0.02209 0.00571 0.26939 29 A13 -0.01926 0.01440 0.00112 0.32468 30 A14 0.00392 -0.00061 0.00060 0.33785 31 A15 0.02547 -0.00730 0.00000 0.34436 32 A16 -0.12066 0.09836 0.00000 0.34436 33 A17 0.00590 -0.00044 0.00015 0.34438 34 A18 -0.01709 0.01412 0.00048 0.34440 35 A19 0.00794 -0.02136 0.00001 0.34441 36 A20 0.03280 -0.02745 0.00007 0.34441 37 A21 0.02561 -0.00721 0.00023 0.34443 38 A22 0.00047 0.01856 0.00058 0.34452 39 A23 0.00239 -0.00557 -0.00001 0.34598 40 A24 -0.00080 -0.01054 -0.00116 0.35320 41 A25 0.10862 -0.10513 -0.00392 0.35816 42 A26 0.00185 -0.01146 0.00460 0.43520 43 A27 0.01461 0.00987 0.000001000.00000 44 A28 -0.00782 0.02281 0.000001000.00000 45 A29 -0.02873 0.02537 0.000001000.00000 46 A30 -0.02699 0.00575 0.000001000.00000 47 D1 0.06404 -0.05448 0.000001000.00000 48 D2 0.06020 -0.05861 0.000001000.00000 49 D3 0.14700 -0.10638 0.000001000.00000 50 D4 0.14315 -0.11052 0.000001000.00000 51 D5 0.00197 0.01311 0.000001000.00000 52 D6 -0.00187 0.00897 0.000001000.00000 53 D7 -0.00026 0.00062 0.000001000.00000 54 D8 -0.00823 -0.00482 0.000001000.00000 55 D9 0.01750 -0.00920 0.000001000.00000 56 D10 -0.01799 0.00998 0.000001000.00000 57 D11 -0.02596 0.00455 0.000001000.00000 58 D12 -0.00023 0.00017 0.000001000.00000 59 D13 0.00739 0.00554 0.000001000.00000 60 D14 -0.00058 0.00011 0.000001000.00000 61 D15 0.02515 -0.00427 0.000001000.00000 62 D16 0.04985 -0.04911 0.000001000.00000 63 D17 0.13810 -0.12274 0.000001000.00000 64 D18 -0.00881 -0.00065 0.000001000.00000 65 D19 0.05323 -0.04574 0.000001000.00000 66 D20 0.14148 -0.11936 0.000001000.00000 67 D21 -0.00543 0.00273 0.000001000.00000 68 D22 -0.00065 -0.00125 0.000001000.00000 69 D23 -0.00701 -0.01031 0.000001000.00000 70 D24 0.01889 -0.01647 0.000001000.00000 71 D25 -0.01902 0.01518 0.000001000.00000 72 D26 -0.02539 0.00612 0.000001000.00000 73 D27 0.00051 -0.00004 0.000001000.00000 74 D28 0.00609 0.00893 0.000001000.00000 75 D29 -0.00027 -0.00013 0.000001000.00000 76 D30 0.02563 -0.00629 0.000001000.00000 77 D31 -0.04813 0.05111 0.000001000.00000 78 D32 -0.05420 0.04610 0.000001000.00000 79 D33 0.01333 0.00045 0.000001000.00000 80 D34 0.00726 -0.00456 0.000001000.00000 81 D35 -0.13957 0.12554 0.000001000.00000 82 D36 -0.14563 0.12052 0.000001000.00000 83 D37 -0.06826 0.05310 0.000001000.00000 84 D38 -0.00460 -0.01519 0.000001000.00000 85 D39 -0.14985 0.10326 0.000001000.00000 86 D40 -0.06154 0.05913 0.000001000.00000 87 D41 0.00212 -0.00915 0.000001000.00000 88 D42 -0.14313 0.10930 0.000001000.00000 RFO step: Lambda0=1.872909748D-07 Lambda=-6.85894240D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01267446 RMS(Int)= 0.00016809 Iteration 2 RMS(Cart)= 0.00014227 RMS(Int)= 0.00007502 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60293 0.00371 0.00000 0.01235 0.01235 2.61527 R2 4.06528 0.00056 0.00000 -0.02443 -0.02443 4.04085 R3 2.02813 0.00041 0.00000 0.00163 0.00163 2.02976 R4 2.02831 0.00037 0.00000 0.00143 0.00143 2.02973 R5 2.60461 0.00341 0.00000 0.01262 0.01261 2.61722 R6 2.03510 -0.00067 0.00000 -0.00114 -0.00114 2.03396 R7 4.05513 0.00089 0.00000 -0.02793 -0.02793 4.02720 R8 2.02797 0.00045 0.00000 0.00173 0.00173 2.02970 R9 2.02784 0.00042 0.00000 0.00155 0.00155 2.02939 R10 2.60572 0.00283 0.00000 0.01041 0.01041 2.61613 R11 2.02787 0.00039 0.00000 0.00148 0.00148 2.02934 R12 2.02801 0.00042 0.00000 0.00162 0.00162 2.02963 R13 2.60335 0.00347 0.00000 0.01151 0.01151 2.61487 R14 2.03512 -0.00069 0.00000 -0.00120 -0.00120 2.03392 R15 2.02833 0.00035 0.00000 0.00139 0.00139 2.02972 R16 2.02815 0.00039 0.00000 0.00157 0.00157 2.02972 A1 1.80093 -0.00089 0.00000 0.00154 0.00150 1.80243 A2 2.09317 0.00025 0.00000 -0.00169 -0.00173 2.09143 A3 2.07399 -0.00007 0.00000 -0.00185 -0.00194 2.07205 A4 1.76394 0.00013 0.00000 0.00455 0.00458 1.76852 A5 1.57883 0.00113 0.00000 0.01566 0.01566 1.59449 A6 2.00660 -0.00033 0.00000 -0.00701 -0.00712 1.99948 A7 2.11171 0.00299 0.00000 0.01049 0.01045 2.12216 A8 2.05632 -0.00143 0.00000 -0.00394 -0.00393 2.05239 A9 2.05623 -0.00143 0.00000 -0.00439 -0.00439 2.05184 A10 1.80303 -0.00097 0.00000 0.00203 0.00199 1.80502 A11 2.09316 0.00030 0.00000 -0.00299 -0.00310 2.09007 A12 2.07497 -0.00035 0.00000 -0.00532 -0.00555 2.06942 A13 1.76499 0.00020 0.00000 0.00635 0.00640 1.77138 A14 1.57063 0.00176 0.00000 0.02787 0.02789 1.59852 A15 2.00792 -0.00040 0.00000 -0.00902 -0.00934 1.99858 A16 1.80209 -0.00075 0.00000 0.00277 0.00273 1.80482 A17 1.57031 0.00173 0.00000 0.02837 0.02839 1.59870 A18 1.76488 0.00014 0.00000 0.00635 0.00640 1.77128 A19 2.07526 -0.00039 0.00000 -0.00557 -0.00583 2.06943 A20 2.09352 0.00023 0.00000 -0.00351 -0.00363 2.08989 A21 2.00794 -0.00036 0.00000 -0.00878 -0.00910 1.99884 A22 2.11197 0.00300 0.00000 0.01042 0.01039 2.12235 A23 2.05602 -0.00143 0.00000 -0.00453 -0.00453 2.05149 A24 2.05631 -0.00144 0.00000 -0.00404 -0.00403 2.05229 A25 1.80056 -0.00077 0.00000 0.00182 0.00179 1.80235 A26 1.57894 0.00111 0.00000 0.01589 0.01589 1.59483 A27 1.76352 0.00009 0.00000 0.00483 0.00486 1.76838 A28 2.07400 -0.00008 0.00000 -0.00174 -0.00183 2.07217 A29 2.09354 0.00020 0.00000 -0.00232 -0.00236 2.09118 A30 2.00654 -0.00031 0.00000 -0.00684 -0.00695 1.99959 D1 1.14188 0.00012 0.00000 -0.01004 -0.01006 1.13182 D2 -1.62980 0.00008 0.00000 -0.01552 -0.01553 -1.64533 D3 3.08348 -0.00024 0.00000 -0.00407 -0.00411 3.07937 D4 0.31180 -0.00028 0.00000 -0.00955 -0.00957 0.30222 D5 -0.56774 -0.00067 0.00000 -0.02890 -0.02888 -0.59662 D6 2.94376 -0.00071 0.00000 -0.03438 -0.03435 2.90941 D7 -0.00034 0.00000 0.00000 -0.00020 -0.00020 -0.00054 D8 -2.09147 -0.00011 0.00000 -0.00302 -0.00302 -2.09449 D9 2.17460 -0.00005 0.00000 -0.00001 -0.00004 2.17456 D10 -2.17518 0.00003 0.00000 -0.00086 -0.00083 -2.17601 D11 2.01688 -0.00008 0.00000 -0.00367 -0.00365 2.01322 D12 -0.00024 -0.00002 0.00000 -0.00067 -0.00067 -0.00091 D13 2.09081 0.00011 0.00000 0.00240 0.00240 2.09321 D14 -0.00032 0.00000 0.00000 -0.00042 -0.00042 -0.00074 D15 -2.01744 0.00006 0.00000 0.00259 0.00257 -2.01488 D16 -1.14259 -0.00012 0.00000 0.01000 0.01003 -1.13256 D17 -3.08698 0.00018 0.00000 0.00205 0.00212 -3.08487 D18 0.55887 0.00128 0.00000 0.04253 0.04247 0.60133 D19 1.62911 -0.00008 0.00000 0.01557 0.01559 1.64470 D20 -0.31528 0.00021 0.00000 0.00762 0.00767 -0.30761 D21 -2.95262 0.00132 0.00000 0.04810 0.04802 -2.90460 D22 -0.00022 0.00000 0.00000 -0.00051 -0.00051 -0.00074 D23 2.09007 -0.00003 0.00000 0.00178 0.00182 2.09189 D24 -2.17632 -0.00001 0.00000 -0.00043 -0.00034 -2.17666 D25 2.17590 0.00003 0.00000 -0.00030 -0.00039 2.17551 D26 -2.01699 -0.00001 0.00000 0.00199 0.00194 -2.01505 D27 -0.00019 0.00001 0.00000 -0.00022 -0.00022 -0.00041 D28 -2.09044 0.00002 0.00000 -0.00286 -0.00290 -2.09334 D29 -0.00014 -0.00001 0.00000 -0.00057 -0.00057 -0.00071 D30 2.01665 0.00001 0.00000 -0.00278 -0.00272 2.01393 D31 1.14308 0.00014 0.00000 -0.00915 -0.00918 1.13390 D32 -1.62876 0.00008 0.00000 -0.01378 -0.01379 -1.64256 D33 -0.55754 -0.00135 0.00000 -0.04262 -0.04255 -0.60009 D34 2.95380 -0.00141 0.00000 -0.04725 -0.04717 2.90664 D35 3.08685 -0.00011 0.00000 -0.00092 -0.00099 3.08586 D36 0.31501 -0.00017 0.00000 -0.00555 -0.00561 0.30940 D37 -1.14191 -0.00017 0.00000 0.00982 0.00984 -1.13207 D38 0.56763 0.00067 0.00000 0.02915 0.02914 0.59677 D39 -3.08290 0.00017 0.00000 0.00360 0.00363 -3.07927 D40 1.62987 -0.00011 0.00000 0.01435 0.01436 1.64423 D41 -2.94377 0.00073 0.00000 0.03368 0.03365 -2.91012 D42 -0.31112 0.00023 0.00000 0.00813 0.00815 -0.30297 Item Value Threshold Converged? Maximum Force 0.003713 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.054556 0.001800 NO RMS Displacement 0.012679 0.001200 NO Predicted change in Energy=-3.481513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370365 0.151635 0.988217 2 6 0 -1.834885 0.430952 -0.256991 3 6 0 -0.727712 -0.247058 -0.739309 4 6 0 0.826062 0.325616 0.602120 5 6 0 0.187858 1.176762 1.488011 6 6 0 -0.811036 0.727182 2.333463 7 1 0 -3.193843 0.733460 1.358428 8 1 0 -2.062476 1.387723 -0.694333 9 1 0 0.227659 2.232114 1.280456 10 1 0 -0.745370 -0.270713 2.725312 11 1 0 -1.326657 1.423272 2.968474 12 1 0 -2.341534 -0.860253 1.347271 13 1 0 -0.304730 0.029165 -1.687155 14 1 0 -0.608026 -1.283028 -0.482958 15 1 0 0.988782 -0.694196 0.896618 16 1 0 1.561190 0.716425 -0.076414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383944 0.000000 3 C 2.416942 1.384976 0.000000 4 C 3.224359 2.798179 2.131104 0.000000 5 C 2.800926 2.773581 2.797586 1.384397 0.000000 6 C 2.138328 2.801155 3.224594 2.416380 1.383728 7 H 1.074101 2.132571 3.382856 4.110715 3.413094 8 H 2.110375 1.076325 2.110953 3.339537 3.141835 9 H 3.341187 3.140384 3.337435 2.110203 1.076304 10 H 2.415883 3.251693 3.464747 2.707942 2.120616 11 H 2.574453 3.412714 4.110522 3.382111 2.132204 12 H 1.074089 2.120746 2.708181 3.463409 3.250702 13 H 3.382227 2.132645 1.074070 2.570478 3.411935 14 H 2.707111 2.119898 1.073906 2.412828 3.250956 15 H 3.465211 3.251132 2.412994 1.073882 2.119365 16 H 4.112123 3.412833 2.570370 1.074036 2.131989 6 7 8 9 10 6 C 0.000000 7 H 2.574587 0.000000 8 H 3.342149 2.433491 0.000000 9 H 2.110103 3.736137 3.139666 0.000000 10 H 1.074081 2.978549 4.022331 3.049350 0.000000 11 H 1.074079 2.560170 3.736154 2.433009 1.807375 12 H 2.415563 1.807339 3.049494 4.020939 2.189588 13 H 4.112048 4.256593 2.433319 3.734051 4.444543 14 H 3.466176 3.760768 3.048444 4.020475 3.366993 15 H 2.706322 4.443627 4.021900 3.047938 2.555532 16 H 3.381579 4.966830 3.736766 2.432429 3.760895 11 12 13 14 15 11 H 0.000000 12 H 2.978717 0.000000 13 H 4.966160 3.761300 0.000000 14 H 4.444420 2.556076 1.806635 0.000000 15 H 3.759989 3.364768 2.978642 2.190833 0.000000 16 H 4.255659 4.443428 2.558998 2.978018 1.806736 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 1.069155 1.208243 -0.178960 2 6 0 1.387019 -0.000019 0.416326 3 6 0 1.065312 -1.208696 -0.178454 4 6 0 -1.065792 -1.208053 -0.178803 5 6 0 -1.386562 -0.000069 0.416541 6 6 0 -1.069173 1.208324 -0.178230 7 1 0 1.280362 2.128272 0.333515 8 1 0 1.570961 -0.000176 1.476817 9 1 0 -1.568705 -0.000871 1.477321 10 1 0 -1.095348 1.278980 -1.249666 11 1 0 -1.279808 2.127909 0.335232 12 1 0 1.094240 1.278103 -1.250481 13 1 0 1.278954 -2.128320 0.333672 14 1 0 1.095231 -1.277973 -1.249706 15 1 0 -1.095601 -1.276553 -1.250084 16 1 0 -1.280044 -2.127750 0.332868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5221928 3.7692830 2.3819770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7648093707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000060 -0.000118 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602743882 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000885097 0.000214720 -0.003614405 2 6 -0.001029770 -0.002323063 0.000843903 3 6 -0.001684235 0.001162362 0.001462922 4 6 -0.001461944 0.000882186 0.001150636 5 6 0.000059586 -0.001525493 0.002045976 6 6 0.003018129 0.001051469 -0.001497391 7 1 0.000375742 0.000397834 -0.000240556 8 1 0.000290082 0.000111922 0.000317295 9 1 -0.000318822 -0.000084570 -0.000174734 10 1 -0.000051826 -0.000188704 -0.000088319 11 1 0.000014037 0.000261952 -0.000505224 12 1 0.000159226 -0.000108197 0.000086585 13 1 -0.000050684 0.000536917 0.000231408 14 1 0.000111979 -0.000357002 0.000089380 15 1 0.000094818 -0.000397105 0.000033765 16 1 -0.000411416 0.000364771 -0.000141242 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614405 RMS 0.001047763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003727067 RMS 0.000701764 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12463 0.00470 0.00629 0.01182 0.01488 Eigenvalues --- 0.01820 0.03699 0.04399 0.04907 0.05476 Eigenvalues --- 0.06128 0.06144 0.06191 0.06270 0.06703 Eigenvalues --- 0.07675 0.07954 0.08181 0.08237 0.08559 Eigenvalues --- 0.09101 0.09794 0.14945 0.14964 0.15367 Eigenvalues --- 0.15834 0.19166 0.27173 0.32573 0.33769 Eigenvalues --- 0.34436 0.34436 0.34437 0.34439 0.34441 Eigenvalues --- 0.34441 0.34447 0.34450 0.34598 0.35368 Eigenvalues --- 0.36065 0.447381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R13 1 0.60809 -0.57634 0.17729 -0.17418 -0.17387 R10 D35 D17 D36 D20 1 0.17083 0.12182 -0.11871 0.11732 -0.11542 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07746 -0.17418 0.00117 -0.12463 2 R2 -0.60406 0.60809 -0.00005 0.00470 3 R3 0.00407 0.00244 -0.00051 0.00629 4 R4 0.00306 0.00358 -0.00002 0.01182 5 R5 -0.07427 0.17729 -0.00006 0.01488 6 R6 0.00020 -0.00621 0.00047 0.01820 7 R7 0.60049 -0.57634 0.00003 0.03699 8 R8 -0.00358 0.00235 0.00040 0.04399 9 R9 -0.00257 0.00155 0.00002 0.04907 10 R10 -0.06811 0.17083 0.00121 0.05476 11 R11 -0.00257 0.00163 0.00003 0.06128 12 R12 -0.00358 0.00244 0.00001 0.06144 13 R13 0.07809 -0.17387 -0.00009 0.06191 14 R14 0.00020 -0.00592 -0.00002 0.06270 15 R15 0.00306 0.00357 -0.00035 0.06703 16 R16 0.00407 0.00242 -0.00002 0.07675 17 A1 0.10667 -0.10089 -0.00006 0.07954 18 A2 -0.02983 0.02528 0.00018 0.08181 19 A3 -0.00928 0.02226 -0.00002 0.08237 20 A4 0.01766 0.00974 -0.00004 0.08559 21 A5 0.00058 -0.00539 0.00005 0.09101 22 A6 -0.02739 0.00377 0.00007 0.09794 23 A7 -0.00060 0.01951 -0.00005 0.14945 24 A8 -0.00005 -0.01079 0.00006 0.14964 25 A9 0.00168 -0.00685 0.00072 0.15367 26 A10 -0.11084 0.09860 -0.00006 0.15834 27 A11 0.03268 -0.02904 0.00003 0.19166 28 A12 0.00969 -0.02590 -0.00118 0.27173 29 A13 -0.02041 0.01793 0.00130 0.32573 30 A14 0.00393 0.00791 -0.00055 0.33769 31 A15 0.02673 -0.01205 0.00000 0.34436 32 A16 -0.12018 0.10159 0.00001 0.34436 33 A17 0.00589 0.00835 0.00017 0.34437 34 A18 -0.01826 0.01768 0.00022 0.34439 35 A19 0.01090 -0.02538 0.00000 0.34441 36 A20 0.03423 -0.03118 0.00002 0.34441 37 A21 0.02690 -0.01202 0.00039 0.34447 38 A22 0.00042 0.01833 0.00038 0.34450 39 A23 0.00209 -0.00543 0.00001 0.34598 40 A24 -0.00056 -0.01065 0.00059 0.35368 41 A25 0.10855 -0.10114 0.00174 0.36065 42 A26 0.00100 -0.00596 -0.00566 0.44738 43 A27 0.01541 0.01180 0.000001000.00000 44 A28 -0.00939 0.02306 0.000001000.00000 45 A29 -0.02957 0.02399 0.000001000.00000 46 A30 -0.02761 0.00369 0.000001000.00000 47 D1 0.06262 -0.06099 0.000001000.00000 48 D2 0.05908 -0.06507 0.000001000.00000 49 D3 0.14608 -0.10831 0.000001000.00000 50 D4 0.14254 -0.11239 0.000001000.00000 51 D5 0.00177 -0.00209 0.000001000.00000 52 D6 -0.00177 -0.00617 0.000001000.00000 53 D7 -0.00025 0.00052 0.000001000.00000 54 D8 -0.00854 -0.00521 0.000001000.00000 55 D9 0.01771 -0.00905 0.000001000.00000 56 D10 -0.01816 0.00945 0.000001000.00000 57 D11 -0.02645 0.00373 0.000001000.00000 58 D12 -0.00021 -0.00011 0.000001000.00000 59 D13 0.00769 0.00565 0.000001000.00000 60 D14 -0.00060 -0.00007 0.000001000.00000 61 D15 0.02565 -0.00391 0.000001000.00000 62 D16 0.04904 -0.04025 0.000001000.00000 63 D17 0.13754 -0.11871 0.000001000.00000 64 D18 -0.00861 0.01882 0.000001000.00000 65 D19 0.05223 -0.03696 0.000001000.00000 66 D20 0.14073 -0.11542 0.000001000.00000 67 D21 -0.00541 0.02212 0.000001000.00000 68 D22 -0.00059 -0.00150 0.000001000.00000 69 D23 -0.00787 -0.00831 0.000001000.00000 70 D24 0.01887 -0.01643 0.000001000.00000 71 D25 -0.01890 0.01473 0.000001000.00000 72 D26 -0.02618 0.00792 0.000001000.00000 73 D27 0.00056 -0.00020 0.000001000.00000 74 D28 0.00692 0.00651 0.000001000.00000 75 D29 -0.00035 -0.00031 0.000001000.00000 76 D30 0.02638 -0.00842 0.000001000.00000 77 D31 -0.04733 0.04263 0.000001000.00000 78 D32 -0.05322 0.03814 0.000001000.00000 79 D33 0.01312 -0.01891 0.000001000.00000 80 D34 0.00723 -0.02340 0.000001000.00000 81 D35 -0.13898 0.12182 0.000001000.00000 82 D36 -0.14487 0.11732 0.000001000.00000 83 D37 -0.06685 0.05963 0.000001000.00000 84 D38 -0.00440 0.00015 0.000001000.00000 85 D39 -0.14891 0.10513 0.000001000.00000 86 D40 -0.06043 0.06517 0.000001000.00000 87 D41 0.00202 0.00569 0.000001000.00000 88 D42 -0.14249 0.11068 0.000001000.00000 RFO step: Lambda0=1.093454537D-05 Lambda=-1.82206647D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00679700 RMS(Int)= 0.00005284 Iteration 2 RMS(Cart)= 0.00006855 RMS(Int)= 0.00002841 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61527 -0.00373 0.00000 -0.00749 -0.00749 2.60778 R2 4.04085 0.00123 0.00000 -0.02369 -0.02369 4.01717 R3 2.02976 -0.00016 0.00000 -0.00018 -0.00018 2.02958 R4 2.02973 0.00014 0.00000 0.00083 0.00083 2.03056 R5 2.61722 -0.00252 0.00000 -0.00760 -0.00760 2.60962 R6 2.03396 -0.00009 0.00000 0.00051 0.00051 2.03447 R7 4.02720 0.00007 0.00000 -0.01306 -0.01306 4.01414 R8 2.02970 -0.00009 0.00000 0.00006 0.00006 2.02976 R9 2.02939 0.00038 0.00000 0.00178 0.00178 2.03117 R10 2.61613 -0.00203 0.00000 -0.00573 -0.00573 2.61040 R11 2.02934 0.00040 0.00000 0.00185 0.00185 2.03120 R12 2.02963 -0.00006 0.00000 0.00015 0.00015 2.02978 R13 2.61487 -0.00354 0.00000 -0.00674 -0.00673 2.60813 R14 2.03392 -0.00006 0.00000 0.00059 0.00059 2.03451 R15 2.02972 0.00014 0.00000 0.00084 0.00084 2.03056 R16 2.02972 -0.00014 0.00000 -0.00011 -0.00011 2.02961 A1 1.80243 0.00031 0.00000 0.01099 0.01102 1.81345 A2 2.09143 -0.00029 0.00000 -0.00667 -0.00670 2.08473 A3 2.07205 0.00010 0.00000 0.00009 0.00003 2.07209 A4 1.76852 -0.00013 0.00000 0.00012 0.00013 1.76866 A5 1.59449 -0.00025 0.00000 0.00260 0.00259 1.59708 A6 1.99948 0.00023 0.00000 -0.00039 -0.00041 1.99907 A7 2.12216 -0.00054 0.00000 -0.00676 -0.00682 2.11534 A8 2.05239 0.00013 0.00000 -0.00009 -0.00017 2.05221 A9 2.05184 0.00023 0.00000 -0.00004 -0.00012 2.05172 A10 1.80502 0.00043 0.00000 0.00893 0.00894 1.81396 A11 2.09007 -0.00033 0.00000 -0.00808 -0.00808 2.08198 A12 2.06942 0.00016 0.00000 0.00261 0.00253 2.07195 A13 1.77138 -0.00022 0.00000 -0.00310 -0.00308 1.76830 A14 1.59852 -0.00022 0.00000 0.00681 0.00677 1.60528 A15 1.99858 0.00019 0.00000 -0.00081 -0.00082 1.99776 A16 1.80482 0.00030 0.00000 0.00859 0.00860 1.81343 A17 1.59870 -0.00018 0.00000 0.00712 0.00708 1.60579 A18 1.77128 -0.00019 0.00000 -0.00322 -0.00321 1.76808 A19 2.06943 0.00018 0.00000 0.00246 0.00238 2.07181 A20 2.08989 -0.00029 0.00000 -0.00754 -0.00754 2.08234 A21 1.99884 0.00015 0.00000 -0.00115 -0.00116 1.99768 A22 2.12235 -0.00058 0.00000 -0.00682 -0.00688 2.11547 A23 2.05149 0.00028 0.00000 0.00016 0.00009 2.05158 A24 2.05229 0.00013 0.00000 -0.00009 -0.00017 2.05212 A25 1.80235 0.00021 0.00000 0.01077 0.01079 1.81314 A26 1.59483 -0.00026 0.00000 0.00248 0.00247 1.59730 A27 1.76838 -0.00006 0.00000 0.00026 0.00027 1.76865 A28 2.07217 0.00014 0.00000 0.00012 0.00006 2.07223 A29 2.09118 -0.00028 0.00000 -0.00648 -0.00651 2.08467 A30 1.99959 0.00021 0.00000 -0.00051 -0.00053 1.99905 D1 1.13182 -0.00034 0.00000 -0.01564 -0.01561 1.11621 D2 -1.64533 0.00014 0.00000 0.00559 0.00560 -1.63972 D3 3.07937 -0.00041 0.00000 -0.01089 -0.01090 3.06847 D4 0.30222 0.00006 0.00000 0.01034 0.01031 0.31254 D5 -0.59662 -0.00026 0.00000 -0.02526 -0.02525 -0.62187 D6 2.90941 0.00022 0.00000 -0.00403 -0.00404 2.90538 D7 -0.00054 0.00002 0.00000 -0.00055 -0.00056 -0.00109 D8 -2.09449 -0.00008 0.00000 -0.00315 -0.00317 -2.09766 D9 2.17456 -0.00023 0.00000 -0.00323 -0.00323 2.17133 D10 -2.17601 0.00026 0.00000 0.00230 0.00229 -2.17371 D11 2.01322 0.00016 0.00000 -0.00030 -0.00032 2.01291 D12 -0.00091 0.00001 0.00000 -0.00038 -0.00038 -0.00129 D13 2.09321 0.00011 0.00000 0.00208 0.00209 2.09531 D14 -0.00074 0.00000 0.00000 -0.00052 -0.00052 -0.00126 D15 -2.01488 -0.00015 0.00000 -0.00060 -0.00058 -2.01546 D16 -1.13256 0.00030 0.00000 0.01722 0.01720 -1.11536 D17 -3.08487 0.00043 0.00000 0.01867 0.01868 -3.06619 D18 0.60133 0.00034 0.00000 0.03143 0.03143 0.63277 D19 1.64470 -0.00020 0.00000 -0.00401 -0.00402 1.64068 D20 -0.30761 -0.00007 0.00000 -0.00255 -0.00254 -0.31015 D21 -2.90460 -0.00016 0.00000 0.01020 0.01022 -2.89438 D22 -0.00074 0.00000 0.00000 -0.00031 -0.00031 -0.00104 D23 2.09189 0.00018 0.00000 0.00578 0.00582 2.09772 D24 -2.17666 0.00027 0.00000 0.00588 0.00590 -2.17075 D25 2.17551 -0.00029 0.00000 -0.00691 -0.00693 2.16858 D26 -2.01505 -0.00011 0.00000 -0.00082 -0.00080 -2.01585 D27 -0.00041 -0.00001 0.00000 -0.00072 -0.00072 -0.00113 D28 -2.09334 -0.00017 0.00000 -0.00652 -0.00656 -2.09990 D29 -0.00071 0.00001 0.00000 -0.00043 -0.00043 -0.00114 D30 2.01393 0.00010 0.00000 -0.00033 -0.00035 2.01358 D31 1.13390 -0.00033 0.00000 -0.01737 -0.01735 1.11655 D32 -1.64256 0.00019 0.00000 0.00337 0.00338 -1.63918 D33 -0.60009 -0.00035 0.00000 -0.03171 -0.03171 -0.63180 D34 2.90664 0.00016 0.00000 -0.01097 -0.01099 2.89565 D35 3.08586 -0.00049 0.00000 -0.01895 -0.01895 3.06691 D36 0.30940 0.00003 0.00000 0.00179 0.00178 0.31117 D37 -1.13207 0.00040 0.00000 0.01681 0.01678 -1.11529 D38 0.59677 0.00026 0.00000 0.02617 0.02616 0.62292 D39 -3.07927 0.00046 0.00000 0.01196 0.01197 -3.06730 D40 1.64423 -0.00009 0.00000 -0.00389 -0.00391 1.64032 D41 -2.91012 -0.00023 0.00000 0.00547 0.00547 -2.90465 D42 -0.30297 -0.00003 0.00000 -0.00874 -0.00872 -0.31168 Item Value Threshold Converged? Maximum Force 0.003727 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.020991 0.001800 NO RMS Displacement 0.006821 0.001200 NO Predicted change in Energy=-8.625777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362048 0.152729 0.988100 2 6 0 -1.840038 0.424717 -0.260048 3 6 0 -0.729298 -0.246082 -0.732610 4 6 0 0.819795 0.324289 0.604244 5 6 0 0.193499 1.174900 1.494401 6 6 0 -0.812381 0.725587 2.325771 7 1 0 -3.184715 0.737479 1.355220 8 1 0 -2.067637 1.381567 -0.697880 9 1 0 0.234519 2.230584 1.287141 10 1 0 -0.747792 -0.270771 2.722893 11 1 0 -1.326907 1.425144 2.957757 12 1 0 -2.337878 -0.859231 1.348600 13 1 0 -0.306764 0.038065 -1.678348 14 1 0 -0.610122 -1.285481 -0.486132 15 1 0 0.992600 -0.694935 0.898607 16 1 0 1.550082 0.720498 -0.076506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379980 0.000000 3 C 2.405362 1.380953 0.000000 4 C 3.209503 2.798535 2.124192 0.000000 5 C 2.798570 2.788573 2.798271 1.381364 0.000000 6 C 2.125794 2.798761 3.210099 2.405971 1.380164 7 H 1.074006 2.124868 3.369792 4.095216 3.409257 8 H 2.106952 1.076596 2.107510 3.339255 3.156191 9 H 3.339022 3.155746 3.337995 2.107808 1.076619 10 H 2.407214 3.251867 3.455640 2.701870 2.117826 11 H 2.563222 3.408581 4.094990 3.370347 2.125009 12 H 1.074526 2.117573 2.700910 3.453359 3.250663 13 H 3.368573 2.124148 1.074102 2.561501 3.407198 14 H 2.703896 2.118628 1.074850 2.413492 3.259109 15 H 3.461244 3.258825 2.413974 1.074863 2.118919 16 H 4.093960 3.407945 2.561313 1.074114 2.124747 6 7 8 9 10 6 C 0.000000 7 H 2.563216 0.000000 8 H 3.338928 2.424444 0.000000 9 H 2.107075 3.731642 3.156114 0.000000 10 H 1.074526 2.970806 4.021678 3.046817 0.000000 11 H 1.074022 2.548030 3.730182 2.424405 1.807392 12 H 2.407000 1.807390 3.046684 4.020939 2.182507 13 H 4.094058 4.239613 2.422186 3.727499 4.434051 14 H 3.462961 3.756523 3.046691 4.027483 3.368446 15 H 2.704189 4.439625 4.028111 3.047016 2.556736 16 H 3.369302 4.946557 3.729746 2.422932 3.754927 11 12 13 14 15 11 H 0.000000 12 H 2.971501 0.000000 13 H 4.945518 3.754062 0.000000 14 H 4.440905 2.555987 1.806980 0.000000 15 H 3.756987 3.364754 2.977639 2.198855 0.000000 16 H 4.240324 4.432009 2.545485 2.976277 1.806954 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 1.061842 1.203292 -0.178302 2 6 0 1.394328 0.001575 0.413030 3 6 0 1.063072 -1.202069 -0.177343 4 6 0 -1.061119 -1.203769 -0.178346 5 6 0 -1.394243 -0.000756 0.413224 6 6 0 -1.063951 1.202200 -0.177245 7 1 0 1.272745 2.121605 0.337169 8 1 0 1.578428 0.002023 1.473769 9 1 0 -1.577684 -0.001505 1.474100 10 1 0 -1.092999 1.276805 -1.248785 11 1 0 -1.275283 2.119644 0.339629 12 1 0 1.089507 1.276577 -1.249970 13 1 0 1.274323 -2.118004 0.342400 14 1 0 1.100701 -1.279385 -1.248748 15 1 0 -1.098154 -1.279926 -1.249867 16 1 0 -1.271160 -2.120678 0.340192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572453 3.7719979 2.3907685 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 229.1880523872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 0.000047 -0.000437 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602701534 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 -0.003149103 -0.000665994 0.000519294 2 6 0.000774496 0.001596901 0.000942344 3 6 0.001259086 -0.001334055 -0.002548083 4 6 0.002552485 -0.000539703 -0.000959188 5 6 -0.001431183 0.000497075 -0.001201026 6 6 0.000095963 0.000534456 0.003060943 7 1 -0.000012857 0.000043855 0.000410028 8 1 0.000112338 -0.000106788 0.000178540 9 1 -0.000119140 -0.000216243 -0.000029754 10 1 -0.000199858 0.000031090 -0.000260814 11 1 -0.000358725 -0.000096609 0.000086332 12 1 0.000215875 0.000186835 0.000115139 13 1 0.000398024 -0.000188796 -0.000072860 14 1 0.000428241 0.000451326 0.000489017 15 1 -0.000654097 0.000061554 -0.000435896 16 1 0.000088456 -0.000254905 -0.000294016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003149103 RMS 0.000998936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002741517 RMS 0.000660000 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12376 0.00460 0.00685 0.01167 0.01503 Eigenvalues --- 0.01808 0.03763 0.04335 0.04939 0.05389 Eigenvalues --- 0.06079 0.06150 0.06219 0.06336 0.06824 Eigenvalues --- 0.07681 0.08006 0.08218 0.08260 0.08564 Eigenvalues --- 0.09220 0.09854 0.14821 0.14850 0.15726 Eigenvalues --- 0.15980 0.19211 0.27724 0.32590 0.33795 Eigenvalues --- 0.34436 0.34436 0.34437 0.34439 0.34441 Eigenvalues --- 0.34441 0.34448 0.34471 0.34598 0.35383 Eigenvalues --- 0.36402 0.465711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.59133 -0.59051 0.17657 0.17592 -0.17439 R10 D36 D20 D3 D39 1 -0.16872 -0.11806 0.11622 0.11458 -0.11200 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07760 0.17657 -0.00080 -0.12376 2 R2 -0.60285 -0.59051 0.00015 0.00460 3 R3 0.00411 -0.00248 0.00083 0.00685 4 R4 0.00308 -0.00413 -0.00007 0.01167 5 R5 -0.07402 -0.17439 -0.00005 0.01503 6 R6 0.00022 0.00578 0.00007 0.01808 7 R7 0.60159 0.59133 0.00002 0.03763 8 R8 -0.00355 -0.00247 0.00005 0.04335 9 R9 -0.00255 -0.00254 0.00001 0.04939 10 R10 -0.06790 -0.16872 0.00001 0.05389 11 R11 -0.00255 -0.00264 -0.00002 0.06079 12 R12 -0.00355 -0.00260 0.00006 0.06150 13 R13 0.07821 0.17592 -0.00016 0.06219 14 R14 0.00022 0.00546 -0.00002 0.06336 15 R15 0.00308 -0.00413 -0.00062 0.06824 16 R16 0.00411 -0.00248 -0.00001 0.07681 17 A1 0.10655 0.09378 -0.00035 0.08006 18 A2 -0.03046 -0.02155 -0.00005 0.08218 19 A3 -0.01021 -0.02236 0.00000 0.08260 20 A4 0.01793 -0.01071 -0.00001 0.08564 21 A5 0.00070 0.00194 -0.00047 0.09220 22 A6 -0.02778 -0.00272 0.00006 0.09854 23 A7 -0.00043 -0.01481 -0.00007 0.14821 24 A8 0.00019 0.01041 -0.00009 0.14850 25 A9 0.00153 0.00641 -0.00164 0.15726 26 A10 -0.11153 -0.10496 0.00011 0.15980 27 A11 0.03307 0.03478 -0.00002 0.19211 28 A12 0.01080 0.02655 0.00276 0.27724 29 A13 -0.02080 -0.01841 -0.00027 0.32590 30 A14 0.00453 -0.01521 0.00025 0.33795 31 A15 0.02711 0.01458 0.00000 0.34436 32 A16 -0.12086 -0.10778 0.00000 0.34436 33 A17 0.00649 -0.01589 0.00000 0.34437 34 A18 -0.01864 -0.01812 0.00001 0.34439 35 A19 0.01208 0.02615 0.00000 0.34441 36 A20 0.03461 0.03670 0.00000 0.34441 37 A21 0.02729 0.01471 0.00004 0.34448 38 A22 0.00058 -0.01369 -0.00035 0.34471 39 A23 0.00196 0.00498 -0.00001 0.34598 40 A24 -0.00028 0.01027 -0.00020 0.35383 41 A25 0.10839 0.09413 -0.00201 0.36402 42 A26 0.00111 0.00248 0.00464 0.46571 43 A27 0.01570 -0.01285 0.000001000.00000 44 A28 -0.01032 -0.02317 0.000001000.00000 45 A29 -0.03019 -0.02028 0.000001000.00000 46 A30 -0.02799 -0.00258 0.000001000.00000 47 D1 0.06360 0.07224 0.000001000.00000 48 D2 0.05952 0.06483 0.000001000.00000 49 D3 0.14638 0.11458 0.000001000.00000 50 D4 0.14230 0.10716 0.000001000.00000 51 D5 0.00260 0.02158 0.000001000.00000 52 D6 -0.00147 0.01417 0.000001000.00000 53 D7 -0.00025 -0.00015 0.000001000.00000 54 D8 -0.00867 0.00692 0.000001000.00000 55 D9 0.01787 0.01058 0.000001000.00000 56 D10 -0.01832 -0.01029 0.000001000.00000 57 D11 -0.02675 -0.00322 0.000001000.00000 58 D12 -0.00020 0.00045 0.000001000.00000 59 D13 0.00783 -0.00661 0.000001000.00000 60 D14 -0.00059 0.00046 0.000001000.00000 61 D15 0.02595 0.00412 0.000001000.00000 62 D16 0.04835 0.02828 0.000001000.00000 63 D17 0.13646 0.10796 0.000001000.00000 64 D18 -0.00949 -0.04364 0.000001000.00000 65 D19 0.05214 0.03654 0.000001000.00000 66 D20 0.14025 0.11622 0.000001000.00000 67 D21 -0.00570 -0.03538 0.000001000.00000 68 D22 -0.00056 0.00181 0.000001000.00000 69 D23 -0.00827 0.00438 0.000001000.00000 70 D24 0.01885 0.01330 0.000001000.00000 71 D25 -0.01885 -0.01084 0.000001000.00000 72 D26 -0.02656 -0.00827 0.000001000.00000 73 D27 0.00056 0.00065 0.000001000.00000 74 D28 0.00734 -0.00192 0.000001000.00000 75 D29 -0.00037 0.00065 0.000001000.00000 76 D30 0.02675 0.00957 0.000001000.00000 77 D31 -0.04665 -0.03077 0.000001000.00000 78 D32 -0.05312 -0.03768 0.000001000.00000 79 D33 0.01399 0.04379 0.000001000.00000 80 D34 0.00752 0.03687 0.000001000.00000 81 D35 -0.13791 -0.11115 0.000001000.00000 82 D36 -0.14438 -0.11806 0.000001000.00000 83 D37 -0.06780 -0.07147 0.000001000.00000 84 D38 -0.00523 -0.02021 0.000001000.00000 85 D39 -0.14920 -0.11200 0.000001000.00000 86 D40 -0.06086 -0.06568 0.000001000.00000 87 D41 0.00171 -0.01442 0.000001000.00000 88 D42 -0.14226 -0.10620 0.000001000.00000 RFO step: Lambda0=5.107528616D-06 Lambda=-2.15484781D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00871355 RMS(Int)= 0.00008486 Iteration 2 RMS(Cart)= 0.00011802 RMS(Int)= 0.00004332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60778 0.00225 0.00000 -0.00005 -0.00005 2.60773 R2 4.01717 0.00057 0.00000 0.04072 0.04072 4.05789 R3 2.02958 0.00017 0.00000 -0.00045 -0.00045 2.02913 R4 2.03056 -0.00013 0.00000 -0.00059 -0.00059 2.02997 R5 2.60962 0.00274 0.00000 -0.00017 -0.00017 2.60946 R6 2.03447 -0.00019 0.00000 -0.00015 -0.00015 2.03432 R7 4.01414 -0.00061 0.00000 0.03733 0.03733 4.05147 R8 2.02976 0.00017 0.00000 -0.00057 -0.00057 2.02919 R9 2.03117 -0.00028 0.00000 -0.00100 -0.00100 2.03017 R10 2.61040 0.00233 0.00000 -0.00058 -0.00058 2.60982 R11 2.03120 -0.00028 0.00000 -0.00103 -0.00103 2.03017 R12 2.02978 0.00015 0.00000 -0.00059 -0.00059 2.02919 R13 2.60813 0.00210 0.00000 -0.00032 -0.00032 2.60781 R14 2.03451 -0.00021 0.00000 -0.00018 -0.00018 2.03434 R15 2.03056 -0.00014 0.00000 -0.00059 -0.00059 2.02997 R16 2.02961 0.00016 0.00000 -0.00047 -0.00047 2.02914 A1 1.81345 -0.00080 0.00000 -0.01185 -0.01189 1.80156 A2 2.08473 0.00039 0.00000 0.00561 0.00553 2.09026 A3 2.07209 0.00004 0.00000 0.00176 0.00166 2.07374 A4 1.76866 0.00003 0.00000 -0.00383 -0.00379 1.76487 A5 1.59708 0.00018 0.00000 -0.00549 -0.00548 1.59159 A6 1.99907 -0.00012 0.00000 0.00389 0.00382 2.00289 A7 2.11534 0.00179 0.00000 0.00270 0.00263 2.11797 A8 2.05221 -0.00078 0.00000 0.00152 0.00148 2.05369 A9 2.05172 -0.00082 0.00000 0.00180 0.00176 2.05348 A10 1.81396 -0.00061 0.00000 -0.01126 -0.01130 1.80266 A11 2.08198 0.00042 0.00000 0.00734 0.00728 2.08926 A12 2.07195 0.00007 0.00000 0.00032 0.00017 2.07212 A13 1.76830 -0.00008 0.00000 -0.00138 -0.00132 1.76698 A14 1.60528 -0.00008 0.00000 -0.01001 -0.01003 1.59525 A15 1.99776 -0.00009 0.00000 0.00437 0.00430 2.00206 A16 1.81343 -0.00048 0.00000 -0.01112 -0.01116 1.80226 A17 1.60579 -0.00012 0.00000 -0.01054 -0.01055 1.59523 A18 1.76808 -0.00011 0.00000 -0.00115 -0.00109 1.76699 A19 2.07181 0.00006 0.00000 0.00058 0.00043 2.07224 A20 2.08234 0.00038 0.00000 0.00702 0.00697 2.08931 A21 1.99768 -0.00006 0.00000 0.00450 0.00443 2.00211 A22 2.11547 0.00180 0.00000 0.00261 0.00254 2.11801 A23 2.05158 -0.00083 0.00000 0.00177 0.00173 2.05331 A24 2.05212 -0.00078 0.00000 0.00149 0.00145 2.05357 A25 1.81314 -0.00069 0.00000 -0.01192 -0.01196 1.80117 A26 1.59730 0.00015 0.00000 -0.00537 -0.00536 1.59194 A27 1.76865 -0.00001 0.00000 -0.00404 -0.00399 1.76466 A28 2.07223 0.00003 0.00000 0.00162 0.00152 2.07375 A29 2.08467 0.00036 0.00000 0.00576 0.00568 2.09035 A30 1.99905 -0.00010 0.00000 0.00395 0.00388 2.00294 D1 1.11621 0.00026 0.00000 0.02136 0.02136 1.13757 D2 -1.63972 -0.00006 0.00000 0.00359 0.00360 -1.63613 D3 3.06847 -0.00008 0.00000 0.01095 0.01091 3.07939 D4 0.31254 -0.00040 0.00000 -0.00681 -0.00685 0.30569 D5 -0.62187 0.00051 0.00000 0.03438 0.03440 -0.58747 D6 2.90538 0.00019 0.00000 0.01661 0.01664 2.92202 D7 -0.00109 0.00000 0.00000 0.00207 0.00207 0.00097 D8 -2.09766 0.00004 0.00000 0.00407 0.00405 -2.09361 D9 2.17133 0.00011 0.00000 0.00178 0.00178 2.17311 D10 -2.17371 -0.00012 0.00000 0.00242 0.00241 -2.17131 D11 2.01291 -0.00007 0.00000 0.00442 0.00439 2.01729 D12 -0.00129 0.00000 0.00000 0.00212 0.00212 0.00083 D13 2.09531 -0.00004 0.00000 0.00019 0.00021 2.09552 D14 -0.00126 0.00000 0.00000 0.00219 0.00219 0.00093 D15 -2.01546 0.00007 0.00000 -0.00011 -0.00008 -2.01553 D16 -1.11536 -0.00038 0.00000 -0.02361 -0.02361 -1.13897 D17 -3.06619 -0.00005 0.00000 -0.01757 -0.01753 -3.08371 D18 0.63277 -0.00081 0.00000 -0.04221 -0.04223 0.59054 D19 1.64068 -0.00005 0.00000 -0.00591 -0.00591 1.63477 D20 -0.31015 0.00028 0.00000 0.00013 0.00017 -0.30998 D21 -2.89438 -0.00048 0.00000 -0.02451 -0.02453 -2.91891 D22 -0.00104 0.00000 0.00000 0.00182 0.00181 0.00077 D23 2.09772 -0.00007 0.00000 -0.00287 -0.00281 2.09490 D24 -2.17075 -0.00017 0.00000 -0.00090 -0.00088 -2.17163 D25 2.16858 0.00018 0.00000 0.00472 0.00470 2.17328 D26 -2.01585 0.00012 0.00000 0.00003 0.00007 -2.01578 D27 -0.00113 0.00001 0.00000 0.00200 0.00200 0.00087 D28 -2.09990 0.00006 0.00000 0.00664 0.00659 -2.09331 D29 -0.00114 0.00000 0.00000 0.00196 0.00196 0.00082 D30 2.01358 -0.00011 0.00000 0.00392 0.00389 2.01747 D31 1.11655 0.00038 0.00000 0.02211 0.02210 1.13866 D32 -1.63918 0.00003 0.00000 0.00486 0.00486 -1.63432 D33 -0.63180 0.00079 0.00000 0.04115 0.04117 -0.59063 D34 2.89565 0.00044 0.00000 0.02391 0.02393 2.91958 D35 3.06691 0.00008 0.00000 0.01630 0.01625 3.08316 D36 0.31117 -0.00027 0.00000 -0.00095 -0.00099 0.31019 D37 -1.11529 -0.00029 0.00000 -0.02365 -0.02365 -1.13894 D38 0.62292 -0.00052 0.00000 -0.03661 -0.03663 0.58629 D39 -3.06730 0.00002 0.00000 -0.01301 -0.01297 -3.08027 D40 1.64032 0.00005 0.00000 -0.00634 -0.00634 1.63398 D41 -2.90465 -0.00018 0.00000 -0.01930 -0.01933 -2.92398 D42 -0.31168 0.00036 0.00000 0.00430 0.00434 -0.30735 Item Value Threshold Converged? Maximum Force 0.002742 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.024718 0.001800 NO RMS Displacement 0.008692 0.001200 NO Predicted change in Energy=-1.068218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370481 0.149678 0.981926 2 6 0 -1.836519 0.431846 -0.258855 3 6 0 -0.735667 -0.249549 -0.739076 4 6 0 0.827892 0.327737 0.609450 5 6 0 0.189073 1.179255 1.489305 6 6 0 -0.804466 0.726427 2.333233 7 1 0 -3.190964 0.733638 1.354460 8 1 0 -2.057155 1.392706 -0.691233 9 1 0 0.221439 2.233965 1.276126 10 1 0 -0.739104 -0.273475 2.720347 11 1 0 -1.323317 1.420940 2.966822 12 1 0 -2.338659 -0.862107 1.341386 13 1 0 -0.309271 0.027516 -1.684841 14 1 0 -0.614778 -1.284607 -0.477918 15 1 0 0.987678 -0.693270 0.902999 16 1 0 1.559215 0.718360 -0.072921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379954 0.000000 3 C 2.407041 1.380864 0.000000 4 C 3.224908 2.804261 2.143945 0.000000 5 C 2.805135 2.778077 2.803981 1.381056 0.000000 6 C 2.147341 2.805501 3.224337 2.407275 1.379996 7 H 1.073770 2.128000 3.373134 4.107432 3.411951 8 H 2.107784 1.076514 2.108464 3.339076 3.137810 9 H 3.338990 3.136717 3.338403 2.108541 1.076525 10 H 2.421272 3.252298 3.459508 2.696816 2.118349 11 H 2.579238 3.412723 4.107255 3.373424 2.128096 12 H 1.074212 2.118308 2.696874 3.460997 3.252456 13 H 3.372708 2.128240 1.073802 2.578187 3.413218 14 H 2.696444 2.118219 1.074320 2.421429 3.253730 15 H 3.463239 3.254517 2.421408 1.074318 2.118461 16 H 4.108360 3.412869 2.578196 1.073802 2.128442 6 7 8 9 10 6 C 0.000000 7 H 2.579423 0.000000 8 H 3.340742 2.429970 0.000000 9 H 2.107754 3.728486 3.125733 0.000000 10 H 1.074212 2.981869 4.018992 3.048880 0.000000 11 H 1.073774 2.561288 3.731043 2.430172 1.809170 12 H 2.420940 1.809143 3.048764 4.017962 2.192396 13 H 4.108360 4.247365 2.430246 3.730603 4.436331 14 H 3.461619 3.750688 3.048600 4.019487 3.356597 15 H 2.696830 4.438574 4.020433 3.048779 2.541803 16 H 3.372927 4.960026 3.730306 2.430357 3.750781 11 12 13 14 15 11 H 0.000000 12 H 2.980816 0.000000 13 H 4.960634 3.750719 0.000000 14 H 4.437144 2.541680 1.808775 0.000000 15 H 3.750994 3.359347 2.983040 2.196469 0.000000 16 H 4.247664 4.437518 2.562576 2.983646 1.808805 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 1.074315 1.202912 -0.179169 2 6 0 1.389144 -0.000654 0.417977 3 6 0 1.071143 -1.204127 -0.179779 4 6 0 -1.072802 -1.203314 -0.178938 5 6 0 -1.388932 0.001141 0.418279 6 6 0 -1.073026 1.203961 -0.179898 7 1 0 1.281675 2.122976 0.334121 8 1 0 1.563706 -0.001080 1.480244 9 1 0 -1.562025 0.001629 1.480797 10 1 0 -1.095344 1.270810 -1.251796 11 1 0 -1.279612 2.124696 0.332509 12 1 0 1.097051 1.270737 -1.250997 13 1 0 1.280304 -2.124389 0.332490 14 1 0 1.096969 -1.270943 -1.251708 15 1 0 -1.099499 -1.270990 -1.250790 16 1 0 -1.282270 -2.122968 0.334298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5472130 3.7475161 2.3819583 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8610996076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000020 0.000669 Ang= -0.08 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=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602769622 A.U. after 10 cycles NFock= 10 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 -0.000742188 0.000388488 0.000441579 2 6 -0.000468755 -0.000369038 0.000188338 3 6 0.001428098 0.000068034 -0.000372483 4 6 0.000069038 -0.000283482 -0.001324525 5 6 0.000041159 -0.000323954 0.000505380 6 6 -0.000468795 0.000511773 0.000574460 7 1 0.000075205 0.000146095 0.000210663 8 1 -0.000062630 -0.000287379 0.000016286 9 1 0.000141710 -0.000228273 0.000199489 10 1 0.000009199 0.000108713 0.000143353 11 1 -0.000264626 0.000025521 -0.000093965 12 1 -0.000155048 0.000047523 0.000002074 13 1 0.000307236 0.000136251 0.000058599 14 1 0.000049785 0.000011550 -0.000178834 15 1 0.000167473 0.000064008 -0.000068483 16 1 -0.000126863 -0.000015829 -0.000301931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428098 RMS 0.000386974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001297466 RMS 0.000356406 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11977 0.00448 0.01177 0.01378 0.01525 Eigenvalues --- 0.01703 0.03699 0.04118 0.04895 0.05012 Eigenvalues --- 0.06120 0.06154 0.06183 0.06242 0.07148 Eigenvalues --- 0.07683 0.08063 0.08204 0.08239 0.08557 Eigenvalues --- 0.09265 0.09753 0.14915 0.14938 0.15714 Eigenvalues --- 0.15810 0.19118 0.28273 0.32608 0.33803 Eigenvalues --- 0.34431 0.34436 0.34436 0.34438 0.34441 Eigenvalues --- 0.34441 0.34449 0.34461 0.34598 0.35373 Eigenvalues --- 0.36809 0.474941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.62517 -0.55473 -0.18262 -0.18160 0.16833 R10 D35 D36 D20 D17 1 0.16361 0.11773 0.11749 -0.11635 -0.11604 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07771 -0.18262 0.00071 -0.11977 2 R2 -0.60303 0.62517 -0.00002 0.00448 3 R3 0.00410 0.00181 -0.00009 0.01177 4 R4 0.00308 0.00477 -0.00023 0.01378 5 R5 -0.07420 0.16833 0.00004 0.01525 6 R6 0.00022 -0.00397 -0.00076 0.01703 7 R7 0.60065 -0.55473 0.00006 0.03699 8 R8 -0.00355 0.00178 0.00048 0.04118 9 R9 -0.00255 0.00329 0.00006 0.04895 10 R10 -0.06807 0.16361 -0.00039 0.05012 11 R11 -0.00255 0.00342 0.00000 0.06120 12 R12 -0.00355 0.00194 -0.00001 0.06154 13 R13 0.07831 -0.18160 0.00001 0.06183 14 R14 0.00022 -0.00361 -0.00001 0.06242 15 R15 0.00308 0.00476 -0.00035 0.07148 16 R16 0.00410 0.00185 0.00000 0.07683 17 A1 0.10663 -0.09905 -0.00022 0.08063 18 A2 -0.02931 0.01942 -0.00007 0.08204 19 A3 -0.00896 0.02422 0.00001 0.08239 20 A4 0.01751 0.00599 0.00000 0.08557 21 A5 0.00095 0.00145 -0.00032 0.09265 22 A6 -0.02720 0.00474 0.00005 0.09753 23 A7 -0.00064 0.00607 -0.00009 0.14915 24 A8 -0.00008 -0.00469 -0.00004 0.14938 25 A9 0.00187 -0.00115 -0.00075 0.15714 26 A10 -0.11136 0.10026 0.00023 0.15810 27 A11 0.03208 -0.03726 0.00000 0.19118 28 A12 0.00915 -0.02355 0.00184 0.28273 29 A13 -0.02011 0.01391 -0.00003 0.32608 30 A14 0.00413 0.02763 0.00007 0.33803 31 A15 0.02639 -0.01284 0.00003 0.34431 32 A16 -0.12063 0.10295 0.00000 0.34436 33 A17 0.00607 0.02815 0.00000 0.34436 34 A18 -0.01793 0.01392 0.00001 0.34438 35 A19 0.01037 -0.02320 0.00000 0.34441 36 A20 0.03350 -0.03889 0.00000 0.34441 37 A21 0.02655 -0.01314 0.00000 0.34449 38 A22 0.00056 0.00445 -0.00008 0.34461 39 A23 0.00219 0.00044 0.00000 0.34598 40 A24 -0.00068 -0.00449 0.00000 0.35373 41 A25 0.10848 -0.09959 -0.00131 0.36809 42 A26 0.00138 0.00086 0.00190 0.47494 43 A27 0.01526 0.00830 0.000001000.00000 44 A28 -0.00901 0.02499 0.000001000.00000 45 A29 -0.02907 0.01825 0.000001000.00000 46 A30 -0.02741 0.00457 0.000001000.00000 47 D1 0.06366 -0.05766 0.000001000.00000 48 D2 0.05978 -0.05806 0.000001000.00000 49 D3 0.14673 -0.11082 0.000001000.00000 50 D4 0.14285 -0.11121 0.000001000.00000 51 D5 0.00217 -0.00846 0.000001000.00000 52 D6 -0.00171 -0.00886 0.000001000.00000 53 D7 -0.00021 0.00206 0.000001000.00000 54 D8 -0.00859 -0.00823 0.000001000.00000 55 D9 0.01743 -0.01408 0.000001000.00000 56 D10 -0.01787 0.01773 0.000001000.00000 57 D11 -0.02625 0.00743 0.000001000.00000 58 D12 -0.00023 0.00158 0.000001000.00000 59 D13 0.00777 0.01184 0.000001000.00000 60 D14 -0.00061 0.00154 0.000001000.00000 61 D15 0.02541 -0.00431 0.000001000.00000 62 D16 0.04910 -0.04576 0.000001000.00000 63 D17 0.13742 -0.11604 0.000001000.00000 64 D18 -0.00902 0.03876 0.000001000.00000 65 D19 0.05259 -0.04607 0.000001000.00000 66 D20 0.14090 -0.11635 0.000001000.00000 67 D21 -0.00553 0.03844 0.000001000.00000 68 D22 -0.00067 0.00011 0.000001000.00000 69 D23 -0.00795 0.00093 0.000001000.00000 70 D24 0.01853 -0.00433 0.000001000.00000 71 D25 -0.01867 0.00529 0.000001000.00000 72 D26 -0.02595 0.00611 0.000001000.00000 73 D27 0.00053 0.00085 0.000001000.00000 74 D28 0.00693 0.00021 0.000001000.00000 75 D29 -0.00035 0.00103 0.000001000.00000 76 D30 0.02613 -0.00423 0.000001000.00000 77 D31 -0.04742 0.04631 0.000001000.00000 78 D32 -0.05358 0.04607 0.000001000.00000 79 D33 0.01351 -0.04053 0.000001000.00000 80 D34 0.00735 -0.04078 0.000001000.00000 81 D35 -0.13888 0.11773 0.000001000.00000 82 D36 -0.14504 0.11749 0.000001000.00000 83 D37 -0.06786 0.05522 0.000001000.00000 84 D38 -0.00477 0.00523 0.000001000.00000 85 D39 -0.14954 0.10642 0.000001000.00000 86 D40 -0.06112 0.05647 0.000001000.00000 87 D41 0.00197 0.00647 0.000001000.00000 88 D42 -0.14280 0.10766 0.000001000.00000 RFO step: Lambda0=4.156990091D-06 Lambda=-7.91508955D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00651054 RMS(Int)= 0.00002740 Iteration 2 RMS(Cart)= 0.00003096 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60773 0.00081 0.00000 0.00478 0.00478 2.61251 R2 4.05789 0.00016 0.00000 -0.01762 -0.01762 4.04026 R3 2.02913 0.00010 0.00000 0.00051 0.00051 2.02964 R4 2.02997 -0.00005 0.00000 -0.00005 -0.00005 2.02992 R5 2.60946 0.00130 0.00000 0.00361 0.00361 2.61306 R6 2.03432 -0.00025 0.00000 -0.00063 -0.00063 2.03368 R7 4.05147 -0.00074 0.00000 -0.01301 -0.01300 4.03847 R8 2.02919 0.00011 0.00000 0.00056 0.00056 2.02975 R9 2.03017 -0.00005 0.00000 -0.00004 -0.00004 2.03013 R10 2.60982 0.00112 0.00000 0.00298 0.00298 2.61280 R11 2.03017 -0.00005 0.00000 -0.00004 -0.00004 2.03012 R12 2.02919 0.00010 0.00000 0.00054 0.00054 2.02973 R13 2.60781 0.00074 0.00000 0.00459 0.00459 2.61240 R14 2.03434 -0.00026 0.00000 -0.00066 -0.00066 2.03367 R15 2.02997 -0.00005 0.00000 -0.00005 -0.00005 2.02992 R16 2.02914 0.00009 0.00000 0.00049 0.00049 2.02963 A1 1.80156 -0.00032 0.00000 0.00346 0.00343 1.80498 A2 2.09026 0.00010 0.00000 -0.00138 -0.00138 2.08888 A3 2.07374 0.00006 0.00000 0.00013 0.00013 2.07387 A4 1.76487 0.00008 0.00000 0.00023 0.00025 1.76512 A5 1.59159 0.00005 0.00000 0.00125 0.00125 1.59285 A6 2.00289 -0.00007 0.00000 -0.00128 -0.00129 2.00161 A7 2.11797 0.00129 0.00000 0.00536 0.00533 2.12329 A8 2.05369 -0.00064 0.00000 -0.00478 -0.00480 2.04889 A9 2.05348 -0.00064 0.00000 -0.00518 -0.00521 2.04827 A10 1.80266 -0.00019 0.00000 0.00264 0.00262 1.80528 A11 2.08926 0.00010 0.00000 -0.00200 -0.00200 2.08726 A12 2.07212 0.00009 0.00000 0.00236 0.00235 2.07448 A13 1.76698 -0.00005 0.00000 -0.00368 -0.00366 1.76331 A14 1.59525 0.00003 0.00000 0.00219 0.00219 1.59744 A15 2.00206 -0.00007 0.00000 -0.00085 -0.00085 2.00121 A16 1.80226 -0.00012 0.00000 0.00305 0.00302 1.80529 A17 1.59523 0.00002 0.00000 0.00248 0.00248 1.59771 A18 1.76699 -0.00007 0.00000 -0.00364 -0.00363 1.76336 A19 2.07224 0.00008 0.00000 0.00215 0.00214 2.07438 A20 2.08931 0.00007 0.00000 -0.00207 -0.00206 2.08724 A21 2.00211 -0.00006 0.00000 -0.00096 -0.00095 2.00116 A22 2.11801 0.00129 0.00000 0.00560 0.00556 2.12357 A23 2.05331 -0.00064 0.00000 -0.00498 -0.00499 2.04832 A24 2.05357 -0.00064 0.00000 -0.00456 -0.00457 2.04900 A25 1.80117 -0.00028 0.00000 0.00381 0.00378 1.80496 A26 1.59194 0.00005 0.00000 0.00120 0.00121 1.59315 A27 1.76466 0.00006 0.00000 0.00023 0.00025 1.76491 A28 2.07375 0.00005 0.00000 0.00001 0.00000 2.07375 A29 2.09035 0.00010 0.00000 -0.00140 -0.00140 2.08895 A30 2.00294 -0.00006 0.00000 -0.00130 -0.00131 2.00163 D1 1.13757 -0.00026 0.00000 -0.00875 -0.00876 1.12881 D2 -1.63613 -0.00010 0.00000 0.00642 0.00642 -1.62971 D3 3.07939 -0.00034 0.00000 -0.00668 -0.00669 3.07270 D4 0.30569 -0.00018 0.00000 0.00850 0.00849 0.31418 D5 -0.58747 -0.00015 0.00000 -0.01232 -0.01232 -0.59980 D6 2.92202 0.00001 0.00000 0.00285 0.00286 2.92487 D7 0.00097 -0.00001 0.00000 -0.00103 -0.00103 -0.00006 D8 -2.09361 -0.00003 0.00000 -0.00199 -0.00199 -2.09561 D9 2.17311 0.00002 0.00000 -0.00096 -0.00096 2.17215 D10 -2.17131 -0.00003 0.00000 -0.00099 -0.00100 -2.17230 D11 2.01729 -0.00005 0.00000 -0.00195 -0.00196 2.01534 D12 0.00083 0.00000 0.00000 -0.00092 -0.00092 -0.00009 D13 2.09552 0.00002 0.00000 0.00001 0.00001 2.09553 D14 0.00093 0.00000 0.00000 -0.00095 -0.00095 -0.00002 D15 -2.01553 0.00005 0.00000 0.00008 0.00008 -2.01545 D16 -1.13897 0.00019 0.00000 0.00990 0.00990 -1.12907 D17 -3.08371 0.00035 0.00000 0.01357 0.01358 -3.07014 D18 0.59054 0.00014 0.00000 0.01483 0.01484 0.60538 D19 1.63477 0.00004 0.00000 -0.00520 -0.00519 1.62957 D20 -0.30998 0.00019 0.00000 -0.00152 -0.00152 -0.31149 D21 -2.91891 -0.00002 0.00000 -0.00026 -0.00026 -2.91917 D22 0.00077 -0.00001 0.00000 -0.00052 -0.00052 0.00025 D23 2.09490 0.00006 0.00000 0.00293 0.00293 2.09784 D24 -2.17163 -0.00001 0.00000 0.00208 0.00208 -2.16955 D25 2.17328 0.00000 0.00000 -0.00322 -0.00322 2.17006 D26 -2.01578 0.00007 0.00000 0.00023 0.00023 -2.01555 D27 0.00087 0.00000 0.00000 -0.00062 -0.00062 0.00025 D28 -2.09331 -0.00007 0.00000 -0.00403 -0.00404 -2.09735 D29 0.00082 0.00000 0.00000 -0.00059 -0.00059 0.00023 D30 2.01747 -0.00007 0.00000 -0.00144 -0.00144 2.01603 D31 1.13866 -0.00019 0.00000 -0.00984 -0.00984 1.12881 D32 -1.63432 -0.00005 0.00000 0.00316 0.00316 -1.63115 D33 -0.59063 -0.00016 0.00000 -0.01529 -0.01529 -0.60592 D34 2.91958 -0.00002 0.00000 -0.00229 -0.00228 2.91730 D35 3.08316 -0.00033 0.00000 -0.01321 -0.01322 3.06994 D36 0.31019 -0.00019 0.00000 -0.00021 -0.00021 0.30997 D37 -1.13894 0.00026 0.00000 0.01017 0.01018 -1.12876 D38 0.58629 0.00017 0.00000 0.01386 0.01386 0.60015 D39 -3.08027 0.00034 0.00000 0.00786 0.00787 -3.07240 D40 1.63398 0.00012 0.00000 -0.00292 -0.00291 1.63107 D41 -2.92398 0.00003 0.00000 0.00077 0.00077 -2.92321 D42 -0.30735 0.00020 0.00000 -0.00523 -0.00523 -0.31257 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.018660 0.001800 NO RMS Displacement 0.006514 0.001200 NO Predicted change in Energy=-3.766056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369886 0.151197 0.987763 2 6 0 -1.836736 0.426421 -0.257731 3 6 0 -0.730983 -0.249893 -0.739364 4 6 0 0.827369 0.325307 0.605153 5 6 0 0.190157 1.174215 1.491153 6 6 0 -0.810832 0.726456 2.332955 7 1 0 -3.189687 0.738666 1.357038 8 1 0 -2.053671 1.388918 -0.687496 9 1 0 0.221504 2.228140 1.275726 10 1 0 -0.748978 -0.271284 2.726102 11 1 0 -1.328323 1.425563 2.963032 12 1 0 -2.342797 -0.859390 1.350890 13 1 0 -0.304132 0.035418 -1.682806 14 1 0 -0.606203 -1.286418 -0.486048 15 1 0 0.994269 -0.695744 0.894478 16 1 0 1.553846 0.721488 -0.079635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382481 0.000000 3 C 2.414507 1.382773 0.000000 4 C 3.224770 2.802187 2.137064 0.000000 5 C 2.802461 2.779584 2.802104 1.382635 0.000000 6 C 2.138016 2.802526 3.224713 2.414523 1.382424 7 H 1.074038 2.129661 3.378961 4.107668 3.410431 8 H 2.106761 1.076178 2.106632 3.332057 3.134865 9 H 3.333454 3.135926 3.332937 2.106541 1.076174 10 H 2.414053 3.251656 3.465578 2.709098 2.120504 11 H 2.571099 3.410291 4.107518 3.378930 2.129644 12 H 1.074188 2.120629 2.708983 3.465484 3.251319 13 H 3.378266 2.128989 1.074098 2.568869 3.408108 14 H 2.710984 2.121358 1.074301 2.417335 3.255492 15 H 3.470382 3.255984 2.417585 1.074295 2.121171 16 H 4.106123 3.408054 2.568904 1.074087 2.128846 6 7 8 9 10 6 C 0.000000 7 H 2.571287 0.000000 8 H 3.332661 2.427650 0.000000 9 H 2.106776 3.723086 3.120089 0.000000 10 H 1.074186 2.975129 4.013869 3.048368 0.000000 11 H 1.074033 2.552591 3.722073 2.427569 1.808609 12 H 2.413767 1.808603 3.048524 4.014241 2.185711 13 H 4.106167 4.249898 2.425591 3.719844 4.441894 14 H 3.469915 3.764615 3.048470 4.017595 3.371764 15 H 2.711136 4.447133 4.017263 3.048216 2.563967 16 H 3.378212 4.956353 3.718755 2.425313 3.763078 11 12 13 14 15 11 H 0.000000 12 H 2.974756 0.000000 13 H 4.956338 3.762996 0.000000 14 H 4.446623 2.563680 1.808515 0.000000 15 H 3.764744 3.372106 2.977052 2.194598 0.000000 16 H 4.249758 4.441779 2.548124 2.977024 1.808472 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 1.069286 1.207120 -0.178282 2 6 0 1.389848 -0.000186 0.414090 3 6 0 1.068317 -1.207386 -0.178655 4 6 0 -1.068747 -1.206996 -0.178506 5 6 0 -1.389736 0.000349 0.413917 6 6 0 -1.068730 1.207527 -0.178344 7 1 0 1.276844 2.125152 0.339111 8 1 0 1.559434 -0.000698 1.476822 9 1 0 -1.560655 -0.000047 1.476431 10 1 0 -1.092694 1.281199 -1.249733 11 1 0 -1.275747 2.125625 0.339136 12 1 0 1.093017 1.280762 -1.249680 13 1 0 1.273692 -2.124745 0.340924 14 1 0 1.096853 -1.282914 -1.249917 15 1 0 -1.097745 -1.282763 -1.249734 16 1 0 -1.274432 -2.124133 0.341319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293035 3.7637648 2.3808746 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8139083337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000066 -0.000179 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602789577 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.000283720 -0.000029696 -0.001190371 2 6 0.000693327 -0.000402473 0.001109010 3 6 -0.000535050 0.000433198 0.000352084 4 6 -0.000401637 0.000384832 0.000375496 5 6 -0.000847526 -0.000829356 -0.000158432 6 6 0.001062127 0.000253148 -0.000482245 7 1 0.000160236 0.000074674 -0.000042924 8 1 -0.000406868 -0.000054091 -0.000308969 9 1 0.000260878 0.000215668 0.000272302 10 1 0.000175077 0.000046232 0.000197211 11 1 0.000025955 0.000021009 -0.000161984 12 1 -0.000238271 -0.000102827 -0.000175194 13 1 -0.000066917 -0.000019946 0.000085743 14 1 -0.000085808 0.000010277 -0.000001838 15 1 -0.000028579 0.000014474 0.000039092 16 1 -0.000050662 -0.000015124 0.000091017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190371 RMS 0.000408029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001249535 RMS 0.000245380 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11449 0.00444 0.01164 0.01500 0.01616 Eigenvalues --- 0.02232 0.03683 0.03789 0.04746 0.04911 Eigenvalues --- 0.06115 0.06136 0.06253 0.06297 0.07218 Eigenvalues --- 0.07689 0.08109 0.08248 0.08258 0.08558 Eigenvalues --- 0.09346 0.09760 0.14852 0.14884 0.15712 Eigenvalues --- 0.15858 0.19194 0.28283 0.32602 0.33799 Eigenvalues --- 0.34436 0.34436 0.34438 0.34441 0.34441 Eigenvalues --- 0.34445 0.34449 0.34467 0.34598 0.35391 Eigenvalues --- 0.37122 0.504701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R10 1 0.63635 -0.54560 0.17750 -0.17147 0.17142 R13 D20 D3 D36 D39 1 -0.17086 -0.12830 -0.12258 0.12248 0.11803 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07764 -0.17147 0.00042 -0.11449 2 R2 -0.60271 0.63635 0.00001 0.00444 3 R3 0.00412 0.00285 -0.00002 0.01164 4 R4 0.00310 0.00470 -0.00003 0.01500 5 R5 -0.07402 0.17750 0.00000 0.01616 6 R6 0.00024 -0.00573 -0.00036 0.02232 7 R7 0.60187 -0.54560 -0.00001 0.03683 8 R8 -0.00354 0.00301 0.00001 0.03789 9 R9 -0.00253 0.00394 0.00027 0.04746 10 R10 -0.06791 0.17142 -0.00001 0.04911 11 R11 -0.00253 0.00395 0.00001 0.06115 12 R12 -0.00354 0.00308 -0.00001 0.06136 13 R13 0.07827 -0.17086 -0.00007 0.06253 14 R14 0.00024 -0.00542 0.00026 0.06297 15 R15 0.00310 0.00462 0.00015 0.07218 16 R16 0.00412 0.00287 -0.00003 0.07689 17 A1 0.10632 -0.09877 0.00006 0.08109 18 A2 -0.02953 0.01767 0.00004 0.08248 19 A3 -0.00930 0.02875 0.00021 0.08258 20 A4 0.01800 0.00022 0.00001 0.08558 21 A5 0.00072 -0.00145 0.00015 0.09346 22 A6 -0.02732 0.00692 0.00003 0.09760 23 A7 -0.00055 0.01150 -0.00002 0.14852 24 A8 0.00025 -0.01235 -0.00002 0.14884 25 A9 0.00162 -0.00984 -0.00025 0.15712 26 A10 -0.11148 0.10034 -0.00001 0.15858 27 A11 0.03189 -0.04287 0.00001 0.19194 28 A12 0.00945 -0.01576 0.00001 0.28283 29 A13 -0.02065 0.00152 0.00019 0.32602 30 A14 0.00488 0.03356 -0.00005 0.33799 31 A15 0.02642 -0.01138 0.00000 0.34436 32 A16 -0.12078 0.10391 0.00000 0.34436 33 A17 0.00686 0.03485 -0.00001 0.34438 34 A18 -0.01851 0.00189 -0.00001 0.34441 35 A19 0.01069 -0.01615 0.00000 0.34441 36 A20 0.03340 -0.04445 -0.00010 0.34445 37 A21 0.02660 -0.01216 0.00005 0.34449 38 A22 0.00057 0.01071 -0.00006 0.34467 39 A23 0.00199 -0.00779 0.00000 0.34598 40 A24 -0.00030 -0.01168 0.00005 0.35391 41 A25 0.10820 -0.09892 0.00044 0.37122 42 A26 0.00112 -0.00136 -0.00210 0.50470 43 A27 0.01576 0.00201 0.000001000.00000 44 A28 -0.00936 0.02864 0.000001000.00000 45 A29 -0.02932 0.01714 0.000001000.00000 46 A30 -0.02754 0.00670 0.000001000.00000 47 D1 0.06356 -0.06164 0.000001000.00000 48 D2 0.05934 -0.02799 0.000001000.00000 49 D3 0.14685 -0.12258 0.000001000.00000 50 D4 0.14264 -0.08893 0.000001000.00000 51 D5 0.00248 -0.01061 0.000001000.00000 52 D6 -0.00174 0.02305 0.000001000.00000 53 D7 -0.00021 0.00296 0.000001000.00000 54 D8 -0.00852 -0.01024 0.000001000.00000 55 D9 0.01761 -0.01704 0.000001000.00000 56 D10 -0.01803 0.02311 0.000001000.00000 57 D11 -0.02634 0.00991 0.000001000.00000 58 D12 -0.00021 0.00310 0.000001000.00000 59 D13 0.00771 0.01632 0.000001000.00000 60 D14 -0.00060 0.00311 0.000001000.00000 61 D15 0.02554 -0.00369 0.000001000.00000 62 D16 0.04792 -0.04224 0.000001000.00000 63 D17 0.13668 -0.09413 0.000001000.00000 64 D18 -0.00979 0.05242 0.000001000.00000 65 D19 0.05185 -0.07641 0.000001000.00000 66 D20 0.14061 -0.12830 0.000001000.00000 67 D21 -0.00586 0.01825 0.000001000.00000 68 D22 -0.00061 0.00220 0.000001000.00000 69 D23 -0.00801 0.01323 0.000001000.00000 70 D24 0.01859 0.00895 0.000001000.00000 71 D25 -0.01865 -0.00439 0.000001000.00000 72 D26 -0.02605 0.00664 0.000001000.00000 73 D27 0.00054 0.00236 0.000001000.00000 74 D28 0.00704 -0.00820 0.000001000.00000 75 D29 -0.00036 0.00282 0.000001000.00000 76 D30 0.02624 -0.00145 0.000001000.00000 77 D31 -0.04621 0.03993 0.000001000.00000 78 D32 -0.05280 0.06838 0.000001000.00000 79 D33 0.01430 -0.05827 0.000001000.00000 80 D34 0.00771 -0.02982 0.000001000.00000 81 D35 -0.13811 0.09403 0.000001000.00000 82 D36 -0.14469 0.12248 0.000001000.00000 83 D37 -0.06772 0.05896 0.000001000.00000 84 D38 -0.00509 0.00791 0.000001000.00000 85 D39 -0.14966 0.11803 0.000001000.00000 86 D40 -0.06066 0.03131 0.000001000.00000 87 D41 0.00198 -0.01975 0.000001000.00000 88 D42 -0.14259 0.09038 0.000001000.00000 RFO step: Lambda0=1.556184785D-06 Lambda=-1.98249299D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170318 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61251 -0.00125 0.00000 -0.00180 -0.00180 2.61071 R2 4.04026 0.00037 0.00000 -0.00072 -0.00072 4.03955 R3 2.02964 -0.00010 0.00000 -0.00019 -0.00019 2.02945 R4 2.02992 0.00003 0.00000 0.00008 0.00008 2.03000 R5 2.61306 -0.00093 0.00000 -0.00227 -0.00227 2.61080 R6 2.03368 0.00016 0.00000 0.00041 0.00041 2.03409 R7 4.03847 -0.00009 0.00000 0.00286 0.00286 4.04132 R8 2.02975 -0.00011 0.00000 -0.00020 -0.00020 2.02955 R9 2.03013 -0.00002 0.00000 0.00003 0.00003 2.03016 R10 2.61280 -0.00080 0.00000 -0.00190 -0.00190 2.61090 R11 2.03012 -0.00001 0.00000 0.00005 0.00005 2.03018 R12 2.02973 -0.00010 0.00000 -0.00018 -0.00018 2.02955 R13 2.61240 -0.00121 0.00000 -0.00169 -0.00169 2.61071 R14 2.03367 0.00016 0.00000 0.00042 0.00042 2.03410 R15 2.02992 0.00004 0.00000 0.00009 0.00009 2.03001 R16 2.02963 -0.00009 0.00000 -0.00018 -0.00018 2.02944 A1 1.80498 0.00000 0.00000 -0.00029 -0.00029 1.80469 A2 2.08888 -0.00004 0.00000 -0.00047 -0.00047 2.08842 A3 2.07387 -0.00004 0.00000 -0.00017 -0.00017 2.07369 A4 1.76512 -0.00002 0.00000 0.00001 0.00001 1.76513 A5 1.59285 0.00016 0.00000 0.00166 0.00166 1.59451 A6 2.00161 0.00002 0.00000 -0.00001 -0.00001 2.00160 A7 2.12329 -0.00016 0.00000 -0.00093 -0.00093 2.12236 A8 2.04889 0.00009 0.00000 0.00150 0.00150 2.05039 A9 2.04827 0.00012 0.00000 0.00171 0.00171 2.04997 A10 1.80528 0.00006 0.00000 -0.00098 -0.00098 1.80430 A11 2.08726 -0.00001 0.00000 0.00041 0.00041 2.08768 A12 2.07448 -0.00005 0.00000 -0.00038 -0.00038 2.07409 A13 1.76331 -0.00001 0.00000 0.00037 0.00037 1.76368 A14 1.59744 0.00002 0.00000 0.00011 0.00011 1.59756 A15 2.00121 0.00003 0.00000 0.00023 0.00023 2.00144 A16 1.80529 0.00004 0.00000 -0.00099 -0.00099 1.80429 A17 1.59771 -0.00001 0.00000 -0.00010 -0.00010 1.59761 A18 1.76336 0.00001 0.00000 0.00040 0.00040 1.76376 A19 2.07438 -0.00003 0.00000 -0.00022 -0.00022 2.07416 A20 2.08724 -0.00002 0.00000 0.00035 0.00035 2.08759 A21 2.00116 0.00002 0.00000 0.00024 0.00024 2.00140 A22 2.12357 -0.00020 0.00000 -0.00106 -0.00106 2.12250 A23 2.04832 0.00014 0.00000 0.00163 0.00162 2.04995 A24 2.04900 0.00010 0.00000 0.00134 0.00133 2.05033 A25 1.80496 -0.00001 0.00000 -0.00033 -0.00033 1.80463 A26 1.59315 0.00013 0.00000 0.00152 0.00152 1.59467 A27 1.76491 0.00001 0.00000 0.00009 0.00009 1.76500 A28 2.07375 -0.00001 0.00000 -0.00006 -0.00006 2.07369 A29 2.08895 -0.00006 0.00000 -0.00052 -0.00052 2.08843 A30 2.00163 0.00002 0.00000 -0.00001 -0.00001 2.00162 D1 1.12881 0.00005 0.00000 0.00189 0.00189 1.13070 D2 -1.62971 -0.00012 0.00000 -0.00520 -0.00520 -1.63491 D3 3.07270 0.00000 0.00000 0.00148 0.00148 3.07417 D4 0.31418 -0.00017 0.00000 -0.00562 -0.00562 0.30857 D5 -0.59980 -0.00013 0.00000 0.00015 0.00015 -0.59965 D6 2.92487 -0.00030 0.00000 -0.00695 -0.00695 2.91793 D7 -0.00006 0.00001 0.00000 0.00049 0.00049 0.00043 D8 -2.09561 -0.00001 0.00000 0.00016 0.00016 -2.09544 D9 2.17215 -0.00006 0.00000 -0.00018 -0.00018 2.17197 D10 -2.17230 0.00007 0.00000 0.00111 0.00111 -2.17119 D11 2.01534 0.00005 0.00000 0.00079 0.00079 2.01613 D12 -0.00009 0.00000 0.00000 0.00044 0.00044 0.00036 D13 2.09553 0.00002 0.00000 0.00074 0.00074 2.09626 D14 -0.00002 -0.00001 0.00000 0.00041 0.00041 0.00039 D15 -2.01545 -0.00005 0.00000 0.00007 0.00007 -2.01538 D16 -1.12907 -0.00008 0.00000 -0.00195 -0.00195 -1.13102 D17 -3.07014 -0.00010 0.00000 -0.00192 -0.00192 -3.07206 D18 0.60538 -0.00004 0.00000 -0.00253 -0.00253 0.60284 D19 1.62957 0.00009 0.00000 0.00509 0.00510 1.63467 D20 -0.31149 0.00006 0.00000 0.00512 0.00513 -0.30637 D21 -2.91917 0.00013 0.00000 0.00452 0.00452 -2.91465 D22 0.00025 -0.00001 0.00000 0.00038 0.00038 0.00063 D23 2.09784 -0.00004 0.00000 -0.00005 -0.00005 2.09779 D24 -2.16955 -0.00001 0.00000 0.00023 0.00023 -2.16933 D25 2.17006 0.00000 0.00000 0.00060 0.00060 2.17066 D26 -2.01555 -0.00002 0.00000 0.00017 0.00017 -2.01537 D27 0.00025 0.00000 0.00000 0.00045 0.00045 0.00070 D28 -2.09735 0.00003 0.00000 0.00091 0.00091 -2.09643 D29 0.00023 0.00001 0.00000 0.00049 0.00049 0.00072 D30 2.01603 0.00003 0.00000 0.00076 0.00076 2.01679 D31 1.12881 0.00006 0.00000 0.00153 0.00153 1.13035 D32 -1.63115 -0.00007 0.00000 -0.00438 -0.00438 -1.63554 D33 -0.60592 0.00006 0.00000 0.00232 0.00232 -0.60360 D34 2.91730 -0.00008 0.00000 -0.00359 -0.00359 2.91370 D35 3.06994 0.00010 0.00000 0.00150 0.00150 3.07143 D36 0.30997 -0.00004 0.00000 -0.00442 -0.00442 0.30555 D37 -1.12876 -0.00003 0.00000 -0.00227 -0.00228 -1.13104 D38 0.60015 0.00011 0.00000 -0.00068 -0.00068 0.59947 D39 -3.07240 0.00000 0.00000 -0.00191 -0.00191 -3.07431 D40 1.63107 0.00011 0.00000 0.00370 0.00370 1.63477 D41 -2.92321 0.00026 0.00000 0.00529 0.00529 -2.91792 D42 -0.31257 0.00014 0.00000 0.00407 0.00407 -0.30850 Item Value Threshold Converged? Maximum Force 0.001250 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.005293 0.001800 NO RMS Displacement 0.001705 0.001200 NO Predicted change in Energy=-9.136701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368845 0.151194 0.986933 2 6 0 -1.836044 0.427415 -0.257431 3 6 0 -0.732284 -0.249799 -0.738930 4 6 0 0.827262 0.326051 0.606328 5 6 0 0.189528 1.174792 1.490541 6 6 0 -0.809998 0.725892 2.332001 7 1 0 -3.188527 0.738570 1.356329 8 1 0 -2.056472 1.388119 -0.689967 9 1 0 0.223341 2.229453 1.277988 10 1 0 -0.746438 -0.271719 2.725338 11 1 0 -1.327414 1.424481 2.962549 12 1 0 -2.342850 -0.860062 1.348398 13 1 0 -0.305410 0.034179 -1.682643 14 1 0 -0.608555 -1.286176 -0.484433 15 1 0 0.993474 -0.694914 0.896455 16 1 0 1.554149 0.721583 -0.078250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381527 0.000000 3 C 2.411997 1.381574 0.000000 4 C 3.223435 2.801705 2.138575 0.000000 5 C 2.801186 2.777934 2.801738 1.381629 0.000000 6 C 2.137636 2.801252 3.223139 2.412145 1.381528 7 H 1.073938 2.128438 3.376406 4.106000 3.408748 8 H 2.107025 1.076395 2.106809 3.335309 3.137617 9 H 3.335161 3.137821 3.335846 2.106843 1.076398 10 H 2.415183 3.251606 3.464366 2.706301 2.119705 11 H 2.570778 3.408976 4.105891 3.376531 2.128443 12 H 1.074231 2.119702 2.706156 3.465133 3.251734 13 H 3.376106 2.128075 1.073992 2.570510 3.408087 14 H 2.707318 2.120060 1.074316 2.418802 3.254815 15 H 3.468324 3.255342 2.418853 1.074323 2.120157 16 H 4.104856 3.407646 2.570576 1.073991 2.128073 6 7 8 9 10 6 C 0.000000 7 H 2.570894 0.000000 8 H 3.335346 2.427096 0.000000 9 H 2.106995 3.724206 3.127017 0.000000 10 H 1.074235 2.976351 4.016909 3.048140 0.000000 11 H 1.073936 2.552285 3.724745 2.427049 1.808563 12 H 2.415028 1.808551 3.048157 4.016890 2.188754 13 H 4.104929 4.247809 2.425855 3.723459 4.440538 14 H 3.467174 3.760885 3.048042 4.019680 3.369089 15 H 2.707765 4.444715 4.019693 3.048048 2.559531 16 H 3.376170 4.954926 3.722238 2.425718 3.760247 11 12 13 14 15 11 H 0.000000 12 H 2.975859 0.000000 13 H 4.955325 3.760058 0.000000 14 H 4.443659 2.559028 1.808575 0.000000 15 H 3.761264 3.370844 2.978326 2.196119 0.000000 16 H 4.247815 4.441119 2.550405 2.978821 1.808555 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 1.069249 1.205751 -0.178263 2 6 0 1.388963 -0.000429 0.414635 3 6 0 1.068881 -1.206246 -0.178914 4 6 0 -1.069694 -1.205775 -0.178410 5 6 0 -1.388971 0.000608 0.414549 6 6 0 -1.068386 1.206369 -0.178733 7 1 0 1.276795 2.123707 0.339061 8 1 0 1.563356 -0.000959 1.476809 9 1 0 -1.563661 0.000654 1.476677 10 1 0 -1.093775 1.279130 -1.250201 11 1 0 -1.275489 2.124651 0.338186 12 1 0 1.094978 1.278918 -1.249690 13 1 0 1.274676 -2.124102 0.339399 14 1 0 1.097357 -1.280108 -1.250310 15 1 0 -1.098762 -1.280396 -1.249744 16 1 0 -1.275728 -2.123164 0.340632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361181 3.7630469 2.3827976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8910578193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000008 0.000062 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602799541 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158416 0.000015062 -0.000139043 2 6 0.000096715 -0.000158114 0.000117576 3 6 -0.000062119 0.000088023 -0.000204477 4 6 0.000130701 0.000184880 0.000022043 5 6 -0.000020897 -0.000216694 -0.000021019 6 6 0.000148925 0.000124139 0.000101575 7 1 0.000052448 0.000055715 0.000039417 8 1 -0.000113193 -0.000084045 -0.000040578 9 1 0.000061793 -0.000016841 0.000108437 10 1 0.000076736 0.000036031 0.000116686 11 1 -0.000057024 0.000014987 -0.000055533 12 1 -0.000130758 -0.000041845 -0.000063305 13 1 0.000019646 -0.000018711 0.000029715 14 1 0.000067749 0.000052451 0.000061035 15 1 -0.000101627 -0.000003175 -0.000076356 16 1 -0.000010680 -0.000031863 0.000003827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216694 RMS 0.000093402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252012 RMS 0.000057874 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10888 0.00388 0.01165 0.01489 0.01555 Eigenvalues --- 0.01758 0.03496 0.03720 0.04487 0.04913 Eigenvalues --- 0.06115 0.06126 0.06143 0.06257 0.07266 Eigenvalues --- 0.07689 0.08142 0.08244 0.08364 0.08553 Eigenvalues --- 0.09354 0.09777 0.14881 0.14913 0.15652 Eigenvalues --- 0.15850 0.19177 0.28049 0.32676 0.33806 Eigenvalues --- 0.34436 0.34436 0.34437 0.34439 0.34441 Eigenvalues --- 0.34441 0.34449 0.34465 0.34598 0.35390 Eigenvalues --- 0.37351 0.531121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R5 R13 1 0.62618 -0.55403 -0.17620 0.17541 -0.17485 R10 D3 D20 D39 D36 1 0.17149 -0.11753 -0.11277 0.11159 0.10450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07772 -0.17620 0.00013 -0.10888 2 R2 -0.60232 0.62618 0.00005 0.00388 3 R3 0.00413 0.00262 -0.00001 0.01165 4 R4 0.00311 0.00434 0.00002 0.01489 5 R5 -0.07399 0.17541 -0.00011 0.01555 6 R6 0.00024 -0.00483 0.00018 0.01758 7 R7 0.60200 -0.55403 0.00012 0.03496 8 R8 -0.00353 0.00413 -0.00003 0.03720 9 R9 -0.00252 0.00560 -0.00018 0.04487 10 R10 -0.06790 0.17149 0.00000 0.04913 11 R11 -0.00252 0.00590 -0.00005 0.06115 12 R12 -0.00353 0.00415 0.00009 0.06126 13 R13 0.07834 -0.17485 0.00006 0.06143 14 R14 0.00024 -0.00446 0.00001 0.06257 15 R15 0.00311 0.00433 -0.00002 0.07266 16 R16 0.00413 0.00263 -0.00001 0.07689 17 A1 0.10628 -0.10109 -0.00009 0.08142 18 A2 -0.02953 0.01550 0.00000 0.08244 19 A3 -0.00943 0.03097 -0.00009 0.08364 20 A4 0.01796 0.00047 0.00000 0.08553 21 A5 0.00085 -0.00093 0.00005 0.09354 22 A6 -0.02738 0.00800 -0.00004 0.09777 23 A7 -0.00058 0.00707 -0.00001 0.14881 24 A8 0.00017 -0.00657 0.00001 0.14913 25 A9 0.00172 -0.00618 0.00002 0.15652 26 A10 -0.11164 0.09754 -0.00002 0.15850 27 A11 0.03190 -0.04774 0.00000 0.19177 28 A12 0.00940 -0.01487 0.00029 0.28049 29 A13 -0.02051 -0.00306 -0.00008 0.32676 30 A14 0.00487 0.05011 0.00004 0.33806 31 A15 0.02640 -0.01136 0.00000 0.34436 32 A16 -0.12093 0.10090 0.00000 0.34436 33 A17 0.00684 0.05223 -0.00004 0.34437 34 A18 -0.01837 -0.00262 -0.00002 0.34439 35 A19 0.01064 -0.01551 0.00000 0.34441 36 A20 0.03338 -0.04891 0.00000 0.34441 37 A21 0.02658 -0.01264 0.00003 0.34449 38 A22 0.00060 0.00654 0.00000 0.34465 39 A23 0.00205 -0.00405 0.00000 0.34598 40 A24 -0.00040 -0.00677 -0.00001 0.35390 41 A25 0.10815 -0.10152 -0.00023 0.37351 42 A26 0.00125 -0.00065 -0.00001 0.53112 43 A27 0.01573 0.00244 0.000001000.00000 44 A28 -0.00947 0.03097 0.000001000.00000 45 A29 -0.02933 0.01490 0.000001000.00000 46 A30 -0.02759 0.00770 0.000001000.00000 47 D1 0.06389 -0.05432 0.000001000.00000 48 D2 0.05961 -0.03592 0.000001000.00000 49 D3 0.14703 -0.11753 0.000001000.00000 50 D4 0.14274 -0.09913 0.000001000.00000 51 D5 0.00270 -0.00323 0.000001000.00000 52 D6 -0.00159 0.01516 0.000001000.00000 53 D7 -0.00021 0.00543 0.000001000.00000 54 D8 -0.00861 -0.00982 0.000001000.00000 55 D9 0.01753 -0.01787 0.000001000.00000 56 D10 -0.01794 0.02875 0.000001000.00000 57 D11 -0.02634 0.01349 0.000001000.00000 58 D12 -0.00021 0.00545 0.000001000.00000 59 D13 0.00780 0.02069 0.000001000.00000 60 D14 -0.00060 0.00544 0.000001000.00000 61 D15 0.02553 -0.00261 0.000001000.00000 62 D16 0.04788 -0.05233 0.000001000.00000 63 D17 0.13662 -0.09429 0.000001000.00000 64 D18 -0.00989 0.06055 0.000001000.00000 65 D19 0.05184 -0.07080 0.000001000.00000 66 D20 0.14058 -0.11277 0.000001000.00000 67 D21 -0.00592 0.04207 0.000001000.00000 68 D22 -0.00064 0.00561 0.000001000.00000 69 D23 -0.00803 0.02171 0.000001000.00000 70 D24 0.01856 0.02039 0.000001000.00000 71 D25 -0.01865 -0.00940 0.000001000.00000 72 D26 -0.02605 0.00669 0.000001000.00000 73 D27 0.00054 0.00538 0.000001000.00000 74 D28 0.00704 -0.00995 0.000001000.00000 75 D29 -0.00036 0.00614 0.000001000.00000 76 D30 0.02623 0.00482 0.000001000.00000 77 D31 -0.04617 0.04588 0.000001000.00000 78 D32 -0.05280 0.06021 0.000001000.00000 79 D33 0.01439 -0.07133 0.000001000.00000 80 D34 0.00776 -0.05699 0.000001000.00000 81 D35 -0.13805 0.09017 0.000001000.00000 82 D36 -0.14467 0.10450 0.000001000.00000 83 D37 -0.06805 0.05024 0.000001000.00000 84 D38 -0.00529 -0.00077 0.000001000.00000 85 D39 -0.14981 0.11159 0.000001000.00000 86 D40 -0.06092 0.03647 0.000001000.00000 87 D41 0.00184 -0.01455 0.000001000.00000 88 D42 -0.14268 0.09781 0.000001000.00000 RFO step: Lambda0=1.575891565D-07 Lambda=-5.52798402D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209482 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 -0.00001 0.00000 0.00049 0.00049 2.61120 R2 4.03955 0.00025 0.00000 0.00224 0.00224 4.04179 R3 2.02945 0.00000 0.00000 0.00004 0.00004 2.02949 R4 2.03000 0.00001 0.00000 0.00012 0.00012 2.03013 R5 2.61080 0.00001 0.00000 0.00003 0.00003 2.61083 R6 2.03409 -0.00004 0.00000 0.00011 0.00011 2.03420 R7 4.04132 0.00006 0.00000 0.00370 0.00370 4.04503 R8 2.02955 -0.00002 0.00000 -0.00011 -0.00011 2.02945 R9 2.03016 -0.00003 0.00000 -0.00005 -0.00005 2.03011 R10 2.61090 -0.00003 0.00000 -0.00008 -0.00008 2.61082 R11 2.03018 -0.00003 0.00000 -0.00008 -0.00008 2.03009 R12 2.02955 -0.00002 0.00000 -0.00010 -0.00010 2.02945 R13 2.61071 -0.00002 0.00000 0.00039 0.00039 2.61110 R14 2.03410 -0.00004 0.00000 0.00010 0.00010 2.03420 R15 2.03001 0.00001 0.00000 0.00012 0.00012 2.03013 R16 2.02944 0.00000 0.00000 0.00004 0.00004 2.02949 A1 1.80469 -0.00004 0.00000 0.00008 0.00008 1.80477 A2 2.08842 0.00000 0.00000 -0.00093 -0.00093 2.08749 A3 2.07369 -0.00001 0.00000 0.00059 0.00059 2.07428 A4 1.76513 0.00001 0.00000 -0.00124 -0.00124 1.76390 A5 1.59451 0.00005 0.00000 0.00223 0.00223 1.59674 A6 2.00160 -0.00001 0.00000 -0.00011 -0.00011 2.00149 A7 2.12236 0.00016 0.00000 0.00038 0.00038 2.12274 A8 2.05039 -0.00009 0.00000 0.00008 0.00008 2.05047 A9 2.04997 -0.00007 0.00000 0.00054 0.00054 2.05051 A10 1.80430 0.00000 0.00000 -0.00033 -0.00033 1.80397 A11 2.08768 0.00002 0.00000 0.00059 0.00058 2.08826 A12 2.07409 0.00001 0.00000 0.00070 0.00070 2.07479 A13 1.76368 0.00001 0.00000 -0.00119 -0.00119 1.76249 A14 1.59756 -0.00009 0.00000 -0.00221 -0.00221 1.59535 A15 2.00144 0.00000 0.00000 0.00060 0.00059 2.00203 A16 1.80429 0.00001 0.00000 -0.00008 -0.00008 1.80421 A17 1.59761 -0.00010 0.00000 -0.00258 -0.00258 1.59503 A18 1.76376 0.00001 0.00000 -0.00089 -0.00089 1.76287 A19 2.07416 0.00002 0.00000 0.00092 0.00092 2.07508 A20 2.08759 0.00001 0.00000 0.00030 0.00030 2.08789 A21 2.00140 0.00000 0.00000 0.00057 0.00057 2.00197 A22 2.12250 0.00016 0.00000 0.00025 0.00025 2.12276 A23 2.04995 -0.00007 0.00000 0.00049 0.00049 2.05044 A24 2.05033 -0.00008 0.00000 -0.00002 -0.00002 2.05031 A25 1.80463 -0.00003 0.00000 0.00000 0.00000 1.80462 A26 1.59467 0.00005 0.00000 0.00236 0.00236 1.59703 A27 1.76500 0.00001 0.00000 -0.00137 -0.00137 1.76363 A28 2.07369 -0.00001 0.00000 0.00038 0.00038 2.07407 A29 2.08843 0.00000 0.00000 -0.00069 -0.00069 2.08774 A30 2.00162 -0.00001 0.00000 -0.00011 -0.00011 2.00151 D1 1.13070 -0.00007 0.00000 -0.00106 -0.00106 1.12964 D2 -1.63491 -0.00007 0.00000 -0.00417 -0.00417 -1.63908 D3 3.07417 -0.00008 0.00000 -0.00299 -0.00299 3.07119 D4 0.30857 -0.00008 0.00000 -0.00610 -0.00610 0.30247 D5 -0.59965 -0.00011 0.00000 -0.00395 -0.00395 -0.60360 D6 2.91793 -0.00011 0.00000 -0.00706 -0.00706 2.91087 D7 0.00043 0.00000 0.00000 0.00229 0.00229 0.00272 D8 -2.09544 0.00000 0.00000 0.00121 0.00121 -2.09423 D9 2.17197 -0.00001 0.00000 0.00094 0.00095 2.17291 D10 -2.17119 0.00000 0.00000 0.00381 0.00381 -2.16738 D11 2.01613 0.00000 0.00000 0.00273 0.00273 2.01885 D12 0.00036 0.00000 0.00000 0.00246 0.00246 0.00282 D13 2.09626 0.00000 0.00000 0.00356 0.00356 2.09983 D14 0.00039 0.00000 0.00000 0.00248 0.00248 0.00288 D15 -2.01538 0.00000 0.00000 0.00222 0.00222 -2.01316 D16 -1.13102 0.00005 0.00000 -0.00095 -0.00095 -1.13197 D17 -3.07206 0.00003 0.00000 0.00049 0.00049 -3.07157 D18 0.60284 -0.00005 0.00000 -0.00354 -0.00354 0.59930 D19 1.63467 0.00005 0.00000 0.00207 0.00207 1.63674 D20 -0.30637 0.00002 0.00000 0.00350 0.00350 -0.30287 D21 -2.91465 -0.00005 0.00000 -0.00053 -0.00053 -2.91518 D22 0.00063 -0.00001 0.00000 0.00212 0.00212 0.00276 D23 2.09779 -0.00001 0.00000 0.00232 0.00232 2.10011 D24 -2.16933 -0.00003 0.00000 0.00220 0.00220 -2.16712 D25 2.17066 0.00003 0.00000 0.00214 0.00214 2.17280 D26 -2.01537 0.00002 0.00000 0.00233 0.00233 -2.01304 D27 0.00070 0.00000 0.00000 0.00222 0.00222 0.00291 D28 -2.09643 0.00001 0.00000 0.00210 0.00210 -2.09434 D29 0.00072 0.00000 0.00000 0.00229 0.00229 0.00301 D30 2.01679 -0.00002 0.00000 0.00218 0.00218 2.01896 D31 1.13035 -0.00005 0.00000 -0.00108 -0.00108 1.12927 D32 -1.63554 -0.00004 0.00000 -0.00323 -0.00323 -1.63877 D33 -0.60360 0.00006 0.00000 0.00173 0.00174 -0.60186 D34 2.91370 0.00007 0.00000 -0.00042 -0.00042 2.91328 D35 3.07143 -0.00002 0.00000 -0.00210 -0.00210 3.06933 D36 0.30555 -0.00001 0.00000 -0.00426 -0.00426 0.30130 D37 -1.13104 0.00007 0.00000 -0.00118 -0.00118 -1.13221 D38 0.59947 0.00011 0.00000 0.00175 0.00175 0.60121 D39 -3.07431 0.00008 0.00000 0.00087 0.00087 -3.07344 D40 1.63477 0.00007 0.00000 0.00108 0.00108 1.63585 D41 -2.91792 0.00010 0.00000 0.00401 0.00401 -2.91391 D42 -0.30850 0.00007 0.00000 0.00313 0.00313 -0.30538 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009632 0.001800 NO RMS Displacement 0.002095 0.001200 NO Predicted change in Energy=-2.686159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369692 0.151674 0.986602 2 6 0 -1.836259 0.426930 -0.257996 3 6 0 -0.732720 -0.250882 -0.739207 4 6 0 0.828389 0.327324 0.606344 5 6 0 0.189969 1.174759 1.491248 6 6 0 -0.809352 0.724564 2.332597 7 1 0 -3.187373 0.742035 1.355733 8 1 0 -2.058423 1.386386 -0.692547 9 1 0 0.224344 2.229937 1.281099 10 1 0 -0.744615 -0.272701 2.726788 11 1 0 -1.327337 1.423078 2.962802 12 1 0 -2.347948 -0.859895 1.347666 13 1 0 -0.305010 0.032428 -1.682678 14 1 0 -0.607041 -1.286331 -0.482020 15 1 0 0.994451 -0.694291 0.894094 16 1 0 1.553532 0.724044 -0.079316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381788 0.000000 3 C 2.412498 1.381591 0.000000 4 C 3.225395 2.803098 2.140535 0.000000 5 C 2.802362 2.779335 2.803343 1.381586 0.000000 6 C 2.138824 2.802552 3.223871 2.412457 1.381733 7 H 1.073958 2.128126 3.376386 4.106083 3.407646 8 H 2.107354 1.076452 2.107205 3.338026 3.141499 9 H 3.336904 3.140977 3.339472 2.107155 1.076451 10 H 2.418516 3.254244 3.466083 2.707518 2.120175 11 H 2.570669 3.409524 4.106164 3.376496 2.128227 12 H 1.074297 2.120352 2.708301 3.471047 3.255987 13 H 3.376712 2.128398 1.073936 2.571222 3.409359 14 H 2.707701 2.120478 1.074288 2.418446 3.253609 15 H 3.470111 3.255360 2.418140 1.074279 2.120644 16 H 4.105542 3.407476 2.571553 1.073941 2.128173 6 7 8 9 10 6 C 0.000000 7 H 2.570904 0.000000 8 H 3.339114 2.425937 0.000000 9 H 2.107208 3.722800 3.133350 0.000000 10 H 1.074297 2.979353 4.021257 3.048294 0.000000 11 H 1.073959 2.550730 3.727923 2.426285 1.808572 12 H 2.418238 1.808558 3.048290 4.020968 2.194869 13 H 4.105588 4.247764 2.426524 3.727364 4.441818 14 H 3.465068 3.761611 3.048647 4.020439 3.367910 15 H 2.708532 4.445649 4.020782 3.048598 2.561416 16 H 3.376470 4.953370 3.723033 2.425940 3.761542 11 12 13 14 15 11 H 0.000000 12 H 2.976958 0.000000 13 H 4.955759 3.762023 0.000000 14 H 4.441455 2.561319 1.808847 0.000000 15 H 3.762114 3.377096 2.975983 2.192938 0.000000 16 H 4.247651 4.445974 2.550154 2.978566 1.808805 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 1.071569 1.204841 -0.177344 2 6 0 1.389650 -0.002612 0.414450 3 6 0 1.068093 -1.207653 -0.179917 4 6 0 -1.072439 -1.204806 -0.177329 5 6 0 -1.389680 0.002646 0.414446 6 6 0 -1.067251 1.207643 -0.179868 7 1 0 1.278251 2.121390 0.342855 8 1 0 1.566948 -0.004017 1.476199 9 1 0 -1.566391 0.004181 1.476292 10 1 0 -1.094070 1.280480 -1.251357 11 1 0 -1.272469 2.126242 0.337288 12 1 0 1.100798 1.280685 -1.248562 13 1 0 1.272107 -2.126367 0.337463 14 1 0 1.093071 -1.280620 -1.251432 15 1 0 -1.099865 -1.280928 -1.248556 16 1 0 -1.278035 -2.121401 0.343183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348767 3.7589491 2.3807492 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8288885564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000012 0.000668 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801462 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 0.000055389 0.000190347 0.000114017 2 6 0.000296372 -0.000433163 -0.000116081 3 6 -0.000403712 0.000301665 -0.000086545 4 6 0.000005779 0.000401326 0.000205362 5 6 0.000198032 -0.000421980 -0.000172815 6 6 -0.000160616 0.000116055 -0.000045394 7 1 -0.000039882 -0.000047112 -0.000004093 8 1 0.000077516 -0.000059598 0.000064400 9 1 -0.000018793 -0.000093737 -0.000009559 10 1 -0.000025397 0.000003154 -0.000034784 11 1 -0.000007705 -0.000019207 0.000013445 12 1 0.000071944 0.000039686 0.000029703 13 1 -0.000036527 -0.000045052 -0.000024143 14 1 -0.000017683 0.000054655 0.000012868 15 1 -0.000063150 0.000044260 -0.000003589 16 1 0.000068434 -0.000031299 0.000057208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433163 RMS 0.000155030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438453 RMS 0.000083763 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 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11769 0.00423 0.01166 0.01492 0.01661 Eigenvalues --- 0.02168 0.03670 0.03763 0.04703 0.04922 Eigenvalues --- 0.06111 0.06138 0.06239 0.06291 0.07266 Eigenvalues --- 0.07692 0.08169 0.08245 0.08325 0.08552 Eigenvalues --- 0.09424 0.09771 0.14893 0.14926 0.15514 Eigenvalues --- 0.15847 0.19176 0.27830 0.32887 0.33818 Eigenvalues --- 0.34436 0.34436 0.34437 0.34440 0.34441 Eigenvalues --- 0.34441 0.34450 0.34473 0.34598 0.35393 Eigenvalues --- 0.37405 0.540371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.60445 -0.56441 0.18472 0.17869 -0.17508 R13 D20 D36 D35 A1 1 -0.17298 -0.13286 0.13185 0.10732 -0.09994 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07774 -0.17508 -0.00038 -0.11769 2 R2 -0.60229 0.60445 -0.00001 0.00423 3 R3 0.00413 0.00205 0.00001 0.01166 4 R4 0.00311 0.00398 0.00001 0.01492 5 R5 -0.07397 0.18472 0.00002 0.01661 6 R6 0.00024 -0.00298 -0.00008 0.02168 7 R7 0.60206 -0.56441 -0.00004 0.03670 8 R8 -0.00352 0.00482 0.00005 0.03763 9 R9 -0.00251 0.00748 -0.00007 0.04703 10 R10 -0.06789 0.17869 0.00003 0.04922 11 R11 -0.00251 0.00799 0.00001 0.06111 12 R12 -0.00352 0.00463 0.00000 0.06138 13 R13 0.07833 -0.17298 -0.00005 0.06239 14 R14 0.00024 -0.00274 0.00010 0.06291 15 R15 0.00311 0.00369 -0.00003 0.07266 16 R16 0.00413 0.00216 0.00000 0.07692 17 A1 0.10626 -0.09994 0.00006 0.08169 18 A2 -0.02939 0.02332 0.00001 0.08245 19 A3 -0.00965 0.02459 -0.00002 0.08325 20 A4 0.01808 0.00943 -0.00001 0.08552 21 A5 0.00078 -0.01562 -0.00003 0.09424 22 A6 -0.02742 0.00821 -0.00002 0.09771 23 A7 -0.00074 -0.00463 0.00000 0.14893 24 A8 0.00023 -0.00208 0.00000 0.14926 25 A9 0.00180 -0.00408 -0.00011 0.15514 26 A10 -0.11167 0.09774 0.00003 0.15847 27 A11 0.03176 -0.04946 0.00001 0.19176 28 A12 0.00912 -0.01818 0.00026 0.27830 29 A13 -0.02050 0.00462 -0.00030 0.32887 30 A14 0.00498 0.06171 0.00005 0.33818 31 A15 0.02627 -0.01558 0.00000 0.34436 32 A16 -0.12093 0.09891 0.00000 0.34436 33 A17 0.00694 0.06742 0.00000 0.34437 34 A18 -0.01834 0.00201 -0.00001 0.34440 35 A19 0.01041 -0.02144 0.00000 0.34441 36 A20 0.03318 -0.04772 -0.00001 0.34441 37 A21 0.02645 -0.01633 0.00003 0.34450 38 A22 0.00073 -0.00450 -0.00007 0.34473 39 A23 0.00198 -0.00170 0.00000 0.34598 40 A24 -0.00048 -0.00184 0.00001 0.35393 41 A25 0.10813 -0.09874 -0.00038 0.37405 42 A26 0.00116 -0.01770 -0.00034 0.54037 43 A27 0.01586 0.01349 0.000001000.00000 44 A28 -0.00962 0.02703 0.000001000.00000 45 A29 -0.02926 0.01960 0.000001000.00000 46 A30 -0.02762 0.00794 0.000001000.00000 47 D1 0.06395 -0.04065 0.000001000.00000 48 D2 0.05965 -0.00730 0.000001000.00000 49 D3 0.14707 -0.08799 0.000001000.00000 50 D4 0.14278 -0.05464 0.000001000.00000 51 D5 0.00277 0.02944 0.000001000.00000 52 D6 -0.00153 0.06279 0.000001000.00000 53 D7 -0.00014 -0.01163 0.000001000.00000 54 D8 -0.00869 -0.01799 0.000001000.00000 55 D9 0.01745 -0.02374 0.000001000.00000 56 D10 -0.01782 -0.00139 0.000001000.00000 57 D11 -0.02637 -0.00775 0.000001000.00000 58 D12 -0.00023 -0.01350 0.000001000.00000 59 D13 0.00793 -0.00739 0.000001000.00000 60 D14 -0.00062 -0.01375 0.000001000.00000 61 D15 0.02552 -0.01950 0.000001000.00000 62 D16 0.04778 -0.04902 0.000001000.00000 63 D17 0.13661 -0.09992 0.000001000.00000 64 D18 -0.00998 0.07669 0.000001000.00000 65 D19 0.05176 -0.08197 0.000001000.00000 66 D20 0.14059 -0.13286 0.000001000.00000 67 D21 -0.00600 0.04375 0.000001000.00000 68 D22 -0.00076 -0.01046 0.000001000.00000 69 D23 -0.00801 0.00314 0.000001000.00000 70 D24 0.01850 0.00193 0.000001000.00000 71 D25 -0.01873 -0.02419 0.000001000.00000 72 D26 -0.02599 -0.01059 0.000001000.00000 73 D27 0.00053 -0.01180 0.000001000.00000 74 D28 0.00689 -0.02563 0.000001000.00000 75 D29 -0.00037 -0.01202 0.000001000.00000 76 D30 0.02615 -0.01323 0.000001000.00000 77 D31 -0.04611 0.05807 0.000001000.00000 78 D32 -0.05273 0.08260 0.000001000.00000 79 D33 0.01447 -0.07411 0.000001000.00000 80 D34 0.00784 -0.04958 0.000001000.00000 81 D35 -0.13805 0.10732 0.000001000.00000 82 D36 -0.14467 0.13185 0.000001000.00000 83 D37 -0.06806 0.05204 0.000001000.00000 84 D38 -0.00532 -0.01898 0.000001000.00000 85 D39 -0.14981 0.09526 0.000001000.00000 86 D40 -0.06094 0.02755 0.000001000.00000 87 D41 0.00181 -0.04348 0.000001000.00000 88 D42 -0.14269 0.07076 0.000001000.00000 RFO step: Lambda0=1.198899155D-06 Lambda=-2.09593171D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059345 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61120 0.00002 0.00000 -0.00051 -0.00051 2.61069 R2 4.04179 -0.00019 0.00000 0.00060 0.00060 4.04239 R3 2.02949 0.00000 0.00000 0.00001 0.00001 2.02950 R4 2.03013 -0.00003 0.00000 -0.00005 -0.00005 2.03007 R5 2.61083 -0.00044 0.00000 -0.00030 -0.00030 2.61053 R6 2.03420 -0.00010 0.00000 -0.00019 -0.00019 2.03401 R7 4.04503 0.00019 0.00000 -0.00221 -0.00221 4.04282 R8 2.02945 -0.00001 0.00000 0.00001 0.00001 2.02946 R9 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03002 R10 2.61082 -0.00037 0.00000 -0.00013 -0.00013 2.61069 R11 2.03009 -0.00005 0.00000 -0.00008 -0.00008 2.03001 R12 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R13 2.61110 0.00002 0.00000 -0.00052 -0.00052 2.61058 R14 2.03420 -0.00009 0.00000 -0.00018 -0.00018 2.03402 R15 2.03013 -0.00002 0.00000 -0.00003 -0.00003 2.03009 R16 2.02949 0.00000 0.00000 0.00000 0.00000 2.02949 A1 1.80477 0.00000 0.00000 -0.00026 -0.00026 1.80451 A2 2.08749 0.00001 0.00000 0.00026 0.00026 2.08775 A3 2.07428 0.00000 0.00000 0.00009 0.00009 2.07437 A4 1.76390 0.00004 0.00000 0.00021 0.00021 1.76410 A5 1.59674 -0.00006 0.00000 -0.00077 -0.00077 1.59597 A6 2.00149 0.00000 0.00000 0.00006 0.00006 2.00155 A7 2.12274 0.00020 0.00000 0.00054 0.00054 2.12328 A8 2.05047 -0.00009 0.00000 -0.00044 -0.00044 2.05002 A9 2.05051 -0.00011 0.00000 -0.00057 -0.00057 2.04994 A10 1.80397 -0.00004 0.00000 0.00022 0.00022 1.80419 A11 2.08826 0.00002 0.00000 -0.00001 -0.00001 2.08825 A12 2.07479 -0.00003 0.00000 -0.00053 -0.00053 2.07426 A13 1.76249 0.00008 0.00000 0.00072 0.00072 1.76321 A14 1.59535 -0.00003 0.00000 0.00049 0.00049 1.59584 A15 2.00203 0.00000 0.00000 -0.00020 -0.00020 2.00183 A16 1.80421 -0.00005 0.00000 0.00022 0.00022 1.80443 A17 1.59503 -0.00003 0.00000 0.00044 0.00044 1.59547 A18 1.76287 0.00009 0.00000 0.00078 0.00078 1.76364 A19 2.07508 -0.00002 0.00000 -0.00047 -0.00047 2.07461 A20 2.08789 0.00002 0.00000 -0.00005 -0.00005 2.08784 A21 2.00197 0.00000 0.00000 -0.00022 -0.00022 2.00175 A22 2.12276 0.00020 0.00000 0.00059 0.00059 2.12335 A23 2.05044 -0.00011 0.00000 -0.00046 -0.00046 2.04998 A24 2.05031 -0.00008 0.00000 -0.00032 -0.00032 2.04999 A25 1.80462 -0.00002 0.00000 -0.00035 -0.00035 1.80427 A26 1.59703 -0.00004 0.00000 -0.00062 -0.00062 1.59641 A27 1.76363 0.00003 0.00000 0.00008 0.00008 1.76371 A28 2.07407 -0.00001 0.00000 -0.00002 -0.00002 2.07406 A29 2.08774 0.00003 0.00000 0.00038 0.00038 2.08812 A30 2.00151 0.00000 0.00000 0.00007 0.00007 2.00158 D1 1.12964 -0.00004 0.00000 -0.00006 -0.00006 1.12958 D2 -1.63908 -0.00001 0.00000 0.00147 0.00147 -1.63761 D3 3.07119 0.00001 0.00000 0.00014 0.00014 3.07132 D4 0.30247 0.00004 0.00000 0.00167 0.00167 0.30414 D5 -0.60360 0.00003 0.00000 0.00098 0.00098 -0.60262 D6 2.91087 0.00006 0.00000 0.00251 0.00251 2.91338 D7 0.00272 -0.00001 0.00000 -0.00054 -0.00054 0.00218 D8 -2.09423 0.00001 0.00000 -0.00029 -0.00029 -2.09452 D9 2.17291 0.00002 0.00000 -0.00023 -0.00023 2.17269 D10 -2.16738 -0.00004 0.00000 -0.00081 -0.00081 -2.16819 D11 2.01885 -0.00001 0.00000 -0.00056 -0.00056 2.01830 D12 0.00282 0.00000 0.00000 -0.00050 -0.00050 0.00232 D13 2.09983 -0.00002 0.00000 -0.00072 -0.00072 2.09911 D14 0.00288 0.00000 0.00000 -0.00046 -0.00046 0.00241 D15 -2.01316 0.00001 0.00000 -0.00040 -0.00040 -2.01357 D16 -1.13197 0.00008 0.00000 0.00034 0.00034 -1.13163 D17 -3.07157 -0.00001 0.00000 -0.00070 -0.00070 -3.07228 D18 0.59930 0.00001 0.00000 0.00088 0.00088 0.60019 D19 1.63674 0.00005 0.00000 -0.00117 -0.00117 1.63557 D20 -0.30287 -0.00003 0.00000 -0.00221 -0.00221 -0.30508 D21 -2.91518 -0.00001 0.00000 -0.00062 -0.00062 -2.91580 D22 0.00276 -0.00001 0.00000 -0.00048 -0.00048 0.00228 D23 2.10011 -0.00005 0.00000 -0.00081 -0.00081 2.09930 D24 -2.16712 -0.00005 0.00000 -0.00084 -0.00084 -2.16796 D25 2.17280 0.00003 0.00000 -0.00010 -0.00010 2.17270 D26 -2.01304 -0.00001 0.00000 -0.00042 -0.00042 -2.01347 D27 0.00291 -0.00001 0.00000 -0.00046 -0.00046 0.00246 D28 -2.09434 0.00003 0.00000 -0.00011 -0.00011 -2.09444 D29 0.00301 0.00000 0.00000 -0.00043 -0.00043 0.00258 D30 2.01896 0.00000 0.00000 -0.00046 -0.00046 2.01850 D31 1.12927 -0.00006 0.00000 0.00016 0.00016 1.12943 D32 -1.63877 -0.00004 0.00000 0.00082 0.00082 -1.63794 D33 -0.60186 0.00001 0.00000 -0.00034 -0.00034 -0.60221 D34 2.91328 0.00003 0.00000 0.00033 0.00033 2.91361 D35 3.06933 0.00003 0.00000 0.00126 0.00126 3.07059 D36 0.30130 0.00004 0.00000 0.00192 0.00192 0.30322 D37 -1.13221 0.00006 0.00000 0.00065 0.00065 -1.13156 D38 0.60121 -0.00001 0.00000 -0.00030 -0.00030 0.60091 D39 -3.07344 0.00002 0.00000 0.00062 0.00062 -3.07282 D40 1.63585 0.00004 0.00000 -0.00004 -0.00004 1.63580 D41 -2.91391 -0.00003 0.00000 -0.00100 -0.00100 -2.91491 D42 -0.30538 0.00000 0.00000 -0.00008 -0.00008 -0.30546 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.002234 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-4.485604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369693 0.151435 0.986507 2 6 0 -1.836055 0.426649 -0.257709 3 6 0 -0.732347 -0.250442 -0.739091 4 6 0 0.827868 0.327081 0.605935 5 6 0 0.189748 1.174382 1.491073 6 6 0 -0.809323 0.724978 2.332694 7 1 0 -3.187732 0.741389 1.355508 8 1 0 -2.057380 1.386593 -0.691365 9 1 0 0.223908 2.229361 1.280369 10 1 0 -0.745091 -0.272313 2.726852 11 1 0 -1.327359 1.423681 2.962647 12 1 0 -2.347019 -0.859884 1.348134 13 1 0 -0.305233 0.032867 -1.682842 14 1 0 -0.607071 -1.286048 -0.482531 15 1 0 0.993944 -0.694389 0.894033 16 1 0 1.553752 0.723718 -0.079004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381516 0.000000 3 C 2.412488 1.381432 0.000000 4 C 3.224916 2.802192 2.139368 0.000000 5 C 2.802097 2.778708 2.802501 1.381516 0.000000 6 C 2.139142 2.802386 3.223854 2.412553 1.381460 7 H 1.073963 2.128042 3.376388 4.105917 3.407819 8 H 2.106753 1.076352 2.106627 3.336197 3.139690 9 H 3.336301 3.139889 3.337973 2.106727 1.076357 10 H 2.418201 3.253668 3.466036 2.707723 2.119905 11 H 2.571031 3.409331 4.106043 3.376629 2.128214 12 H 1.074269 2.120138 2.708338 3.469820 3.254820 13 H 3.376607 2.128258 1.073944 2.570793 3.409076 14 H 2.707631 2.119971 1.074243 2.417849 3.253267 15 H 3.469585 3.254555 2.417491 1.074235 2.120257 16 H 4.105636 3.407488 2.571177 1.073951 2.128086 6 7 8 9 10 6 C 0.000000 7 H 2.571380 0.000000 8 H 3.337711 2.425628 0.000000 9 H 2.106685 3.722767 3.130857 0.000000 10 H 1.074279 2.979039 4.019736 3.047892 0.000000 11 H 1.073959 2.551354 3.726407 2.426028 1.808598 12 H 2.417779 1.808571 3.047967 4.019663 2.193690 13 H 4.105807 4.247631 2.426029 3.726284 4.442073 14 H 3.465635 3.761476 3.047953 4.019508 3.368508 15 H 2.708527 4.445316 4.019272 3.048036 2.561565 16 H 3.376450 4.953767 3.722185 2.425560 3.761594 11 12 13 14 15 11 H 0.000000 12 H 2.976747 0.000000 13 H 4.955771 3.762009 0.000000 14 H 4.441925 2.561322 1.808699 0.000000 15 H 3.762157 3.375741 2.976079 2.192769 0.000000 16 H 4.247634 4.445282 2.550568 2.978448 1.808650 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 1.070847 1.205482 -0.177429 2 6 0 1.389346 -0.001645 0.414170 3 6 0 1.068433 -1.207004 -0.179529 4 6 0 -1.070934 -1.205505 -0.177459 5 6 0 -1.389361 0.001653 0.414114 6 6 0 -1.068294 1.207045 -0.179501 7 1 0 1.277327 2.122238 0.342495 8 1 0 1.565285 -0.002807 1.476045 9 1 0 -1.565567 0.002750 1.475949 10 1 0 -1.094712 1.280212 -1.250960 11 1 0 -1.274020 2.125373 0.337933 12 1 0 1.098977 1.281194 -1.248657 13 1 0 1.273661 -2.125390 0.337969 14 1 0 1.094245 -1.280123 -1.250969 15 1 0 -1.098522 -1.281349 -1.248658 16 1 0 -1.276900 -2.122257 0.342653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352465 3.7606904 2.3812938 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8567481460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000016 -0.000344 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801948 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 -0.000074859 0.000046346 0.000025180 2 6 0.000067656 -0.000109274 -0.000010685 3 6 -0.000075789 0.000072400 -0.000080250 4 6 0.000034703 0.000143778 0.000039195 5 6 0.000085626 -0.000122978 -0.000047900 6 6 -0.000025535 0.000049111 0.000066865 7 1 -0.000000185 -0.000022350 0.000007188 8 1 -0.000027381 -0.000008315 -0.000021304 9 1 0.000014760 0.000005488 0.000012225 10 1 -0.000034716 -0.000003025 -0.000014201 11 1 0.000001393 -0.000008033 -0.000011980 12 1 0.000034420 0.000013880 0.000017415 13 1 -0.000018028 -0.000016430 -0.000002617 14 1 0.000006778 -0.000010581 -0.000011588 15 1 -0.000019421 -0.000007852 0.000001595 16 1 0.000030576 -0.000022167 0.000030863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143778 RMS 0.000047299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112421 RMS 0.000026620 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 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09876 0.00213 0.01196 0.01511 0.01618 Eigenvalues --- 0.02402 0.03414 0.03718 0.04305 0.04908 Eigenvalues --- 0.05974 0.06113 0.06147 0.06257 0.07270 Eigenvalues --- 0.07692 0.08130 0.08243 0.08356 0.08555 Eigenvalues --- 0.09503 0.09759 0.14889 0.14922 0.15805 Eigenvalues --- 0.16134 0.19181 0.26923 0.32430 0.33799 Eigenvalues --- 0.34431 0.34436 0.34436 0.34438 0.34441 Eigenvalues --- 0.34441 0.34457 0.34487 0.34598 0.35406 Eigenvalues --- 0.36950 0.550331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.62931 -0.54167 0.18188 0.17161 -0.16978 R13 D36 D20 A1 A16 1 -0.16622 0.11866 -0.10242 -0.10190 0.09966 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07770 -0.16978 -0.00008 -0.09876 2 R2 -0.60259 0.62931 -0.00003 0.00213 3 R3 0.00412 0.00071 0.00000 0.01196 4 R4 0.00310 0.00326 0.00000 0.01511 5 R5 -0.07400 0.18188 0.00001 0.01618 6 R6 0.00024 -0.00005 0.00000 0.02402 7 R7 0.60180 -0.54167 0.00005 0.03414 8 R8 -0.00353 0.00382 0.00001 0.03718 9 R9 -0.00252 0.00956 0.00003 0.04305 10 R10 -0.06792 0.17161 0.00001 0.04908 11 R11 -0.00252 0.00959 0.00005 0.05974 12 R12 -0.00353 0.00398 0.00000 0.06113 13 R13 0.07830 -0.16622 0.00000 0.06147 14 R14 0.00024 -0.00033 0.00000 0.06257 15 R15 0.00310 0.00333 -0.00001 0.07270 16 R16 0.00412 0.00029 0.00000 0.07692 17 A1 0.10638 -0.10190 -0.00003 0.08130 18 A2 -0.02941 0.02466 0.00001 0.08243 19 A3 -0.00957 0.02765 -0.00004 0.08356 20 A4 0.01805 0.00962 0.00000 0.08555 21 A5 0.00068 -0.02435 0.00001 0.09503 22 A6 -0.02738 0.00897 -0.00001 0.09759 23 A7 -0.00071 0.00498 0.00000 0.14889 24 A8 0.00022 -0.00478 0.00001 0.14922 25 A9 0.00176 -0.00394 -0.00002 0.15805 26 A10 -0.11158 0.09891 0.00009 0.16134 27 A11 0.03184 -0.05500 0.00001 0.19181 28 A12 0.00920 -0.01155 0.00015 0.26923 29 A13 -0.02052 0.00191 -0.00008 0.32430 30 A14 0.00487 0.06472 0.00002 0.33799 31 A15 0.02632 -0.01732 0.00000 0.34431 32 A16 -0.12086 0.09966 0.00000 0.34436 33 A17 0.00684 0.06965 0.00000 0.34436 34 A18 -0.01837 0.00001 0.00000 0.34438 35 A19 0.01048 -0.01616 0.00000 0.34441 36 A20 0.03329 -0.05280 0.00000 0.34441 37 A21 0.02650 -0.01696 -0.00001 0.34457 38 A22 0.00067 0.00411 0.00002 0.34487 39 A23 0.00198 -0.00611 0.00000 0.34598 40 A24 -0.00045 -0.00478 -0.00003 0.35406 41 A25 0.10825 -0.09776 -0.00008 0.36950 42 A26 0.00107 -0.02864 0.00000 0.55033 43 A27 0.01582 0.01409 0.000001000.00000 44 A28 -0.00956 0.03268 0.000001000.00000 45 A29 -0.02925 0.01825 0.000001000.00000 46 A30 -0.02759 0.00825 0.000001000.00000 47 D1 0.06371 -0.04725 0.000001000.00000 48 D2 0.05952 -0.03509 0.000001000.00000 49 D3 0.14691 -0.09512 0.000001000.00000 50 D4 0.14272 -0.08296 0.000001000.00000 51 D5 0.00257 0.03337 0.000001000.00000 52 D6 -0.00162 0.04553 0.000001000.00000 53 D7 -0.00015 -0.01097 0.000001000.00000 54 D8 -0.00866 -0.02031 0.000001000.00000 55 D9 0.01749 -0.02394 0.000001000.00000 56 D10 -0.01787 -0.00149 0.000001000.00000 57 D11 -0.02638 -0.01083 0.000001000.00000 58 D12 -0.00023 -0.01445 0.000001000.00000 59 D13 0.00789 -0.00629 0.000001000.00000 60 D14 -0.00062 -0.01563 0.000001000.00000 61 D15 0.02552 -0.01925 0.000001000.00000 62 D16 0.04795 -0.04439 0.000001000.00000 63 D17 0.13675 -0.09009 0.000001000.00000 64 D18 -0.00979 0.08772 0.000001000.00000 65 D19 0.05182 -0.05671 0.000001000.00000 66 D20 0.14063 -0.10242 0.000001000.00000 67 D21 -0.00592 0.07540 0.000001000.00000 68 D22 -0.00073 -0.01088 0.000001000.00000 69 D23 -0.00800 0.00908 0.000001000.00000 70 D24 0.01854 0.00756 0.000001000.00000 71 D25 -0.01873 -0.03130 0.000001000.00000 72 D26 -0.02600 -0.01134 0.000001000.00000 73 D27 0.00054 -0.01286 0.000001000.00000 74 D28 0.00690 -0.03409 0.000001000.00000 75 D29 -0.00036 -0.01413 0.000001000.00000 76 D30 0.02617 -0.01565 0.000001000.00000 77 D31 -0.04628 0.05232 0.000001000.00000 78 D32 -0.05280 0.07378 0.000001000.00000 79 D33 0.01429 -0.08464 0.000001000.00000 80 D34 0.00777 -0.06317 0.000001000.00000 81 D35 -0.13819 0.09720 0.000001000.00000 82 D36 -0.14471 0.11866 0.000001000.00000 83 D37 -0.06782 0.05715 0.000001000.00000 84 D38 -0.00513 -0.02441 0.000001000.00000 85 D39 -0.14968 0.09962 0.000001000.00000 86 D40 -0.06081 0.03542 0.000001000.00000 87 D41 0.00189 -0.04614 0.000001000.00000 88 D42 -0.14266 0.07789 0.000001000.00000 RFO step: Lambda0=7.263816011D-08 Lambda=-7.58623413D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177233 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 0.00005 0.00000 0.00017 0.00017 2.61086 R2 4.04239 0.00001 0.00000 0.00021 0.00021 4.04261 R3 2.02950 -0.00001 0.00000 -0.00007 -0.00007 2.02943 R4 2.03007 -0.00001 0.00000 -0.00002 -0.00002 2.03005 R5 2.61053 -0.00004 0.00000 0.00035 0.00035 2.61088 R6 2.03401 0.00001 0.00000 0.00025 0.00025 2.03426 R7 4.04282 0.00011 0.00000 0.00074 0.00074 4.04356 R8 2.02946 -0.00001 0.00000 -0.00004 -0.00004 2.02942 R9 2.03002 0.00001 0.00000 0.00010 0.00010 2.03012 R10 2.61069 -0.00007 0.00000 0.00009 0.00009 2.61077 R11 2.03001 0.00000 0.00000 0.00009 0.00009 2.03010 R12 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R13 2.61058 0.00006 0.00000 0.00028 0.00028 2.61086 R14 2.03402 0.00000 0.00000 0.00023 0.00023 2.03425 R15 2.03009 0.00000 0.00000 -0.00002 -0.00002 2.03007 R16 2.02949 -0.00001 0.00000 -0.00008 -0.00008 2.02941 A1 1.80451 0.00001 0.00000 0.00008 0.00008 1.80460 A2 2.08775 0.00000 0.00000 0.00032 0.00032 2.08806 A3 2.07437 0.00001 0.00000 -0.00006 -0.00006 2.07430 A4 1.76410 0.00002 0.00000 -0.00014 -0.00014 1.76397 A5 1.59597 -0.00005 0.00000 -0.00065 -0.00065 1.59532 A6 2.00155 0.00000 0.00000 0.00008 0.00008 2.00163 A7 2.12328 0.00006 0.00000 -0.00026 -0.00026 2.12302 A8 2.05002 -0.00003 0.00000 -0.00007 -0.00007 2.04995 A9 2.04994 -0.00002 0.00000 0.00009 0.00009 2.05003 A10 1.80419 0.00000 0.00000 0.00019 0.00018 1.80437 A11 2.08825 0.00000 0.00000 -0.00008 -0.00008 2.08817 A12 2.07426 0.00000 0.00000 0.00003 0.00003 2.07428 A13 1.76321 0.00004 0.00000 0.00033 0.00034 1.76355 A14 1.59584 -0.00002 0.00000 0.00004 0.00004 1.59588 A15 2.00183 -0.00001 0.00000 -0.00024 -0.00024 2.00160 A16 1.80443 0.00000 0.00000 0.00004 0.00004 1.80447 A17 1.59547 -0.00003 0.00000 0.00015 0.00015 1.59562 A18 1.76364 0.00004 0.00000 0.00022 0.00022 1.76386 A19 2.07461 0.00000 0.00000 -0.00017 -0.00017 2.07444 A20 2.08784 0.00000 0.00000 0.00012 0.00012 2.08795 A21 2.00175 0.00000 0.00000 -0.00016 -0.00016 2.00158 A22 2.12335 0.00006 0.00000 -0.00020 -0.00020 2.12315 A23 2.04998 -0.00003 0.00000 -0.00001 0.00000 2.04997 A24 2.04999 -0.00003 0.00000 0.00011 0.00011 2.05010 A25 1.80427 0.00001 0.00000 0.00035 0.00035 1.80461 A26 1.59641 -0.00005 0.00000 -0.00095 -0.00095 1.59546 A27 1.76371 0.00001 0.00000 -0.00002 -0.00002 1.76369 A28 2.07406 0.00001 0.00000 0.00020 0.00020 2.07426 A29 2.08812 0.00000 0.00000 0.00002 0.00002 2.08814 A30 2.00158 0.00000 0.00000 0.00007 0.00007 2.00165 D1 1.12958 -0.00004 0.00000 0.00117 0.00117 1.13074 D2 -1.63761 -0.00004 0.00000 0.00190 0.00189 -1.63571 D3 3.07132 -0.00001 0.00000 0.00121 0.00121 3.07253 D4 0.30414 0.00000 0.00000 0.00193 0.00193 0.30608 D5 -0.60262 0.00001 0.00000 0.00191 0.00191 -0.60071 D6 2.91338 0.00002 0.00000 0.00264 0.00264 2.91602 D7 0.00218 -0.00001 0.00000 -0.00276 -0.00276 -0.00059 D8 -2.09452 0.00000 0.00000 -0.00275 -0.00275 -2.09727 D9 2.17269 0.00001 0.00000 -0.00261 -0.00261 2.17008 D10 -2.16819 -0.00002 0.00000 -0.00309 -0.00309 -2.17128 D11 2.01830 -0.00002 0.00000 -0.00308 -0.00308 2.01522 D12 0.00232 -0.00001 0.00000 -0.00293 -0.00293 -0.00061 D13 2.09911 -0.00001 0.00000 -0.00300 -0.00300 2.09610 D14 0.00241 -0.00001 0.00000 -0.00299 -0.00299 -0.00058 D15 -2.01357 0.00000 0.00000 -0.00285 -0.00285 -2.01641 D16 -1.13163 0.00005 0.00000 0.00146 0.00146 -1.13017 D17 -3.07228 0.00000 0.00000 0.00095 0.00095 -3.07133 D18 0.60019 0.00002 0.00000 0.00162 0.00162 0.60181 D19 1.63557 0.00004 0.00000 0.00070 0.00070 1.63627 D20 -0.30508 0.00000 0.00000 0.00019 0.00019 -0.30489 D21 -2.91580 0.00001 0.00000 0.00086 0.00086 -2.91494 D22 0.00228 -0.00001 0.00000 -0.00264 -0.00264 -0.00037 D23 2.09930 -0.00002 0.00000 -0.00277 -0.00277 2.09653 D24 -2.16796 -0.00002 0.00000 -0.00288 -0.00288 -2.17084 D25 2.17270 0.00001 0.00000 -0.00252 -0.00252 2.17018 D26 -2.01347 0.00000 0.00000 -0.00265 -0.00265 -2.01611 D27 0.00246 -0.00001 0.00000 -0.00275 -0.00275 -0.00030 D28 -2.09444 0.00000 0.00000 -0.00271 -0.00271 -2.09716 D29 0.00258 -0.00001 0.00000 -0.00284 -0.00284 -0.00026 D30 2.01850 -0.00001 0.00000 -0.00295 -0.00295 2.01555 D31 1.12943 -0.00004 0.00000 0.00098 0.00098 1.13041 D32 -1.63794 -0.00004 0.00000 0.00124 0.00124 -1.63670 D33 -0.60221 0.00000 0.00000 0.00084 0.00084 -0.60137 D34 2.91361 0.00000 0.00000 0.00109 0.00109 2.91470 D35 3.07059 0.00001 0.00000 0.00134 0.00134 3.07193 D36 0.30322 0.00002 0.00000 0.00159 0.00159 0.30481 D37 -1.13156 0.00004 0.00000 0.00154 0.00154 -1.13003 D38 0.60091 -0.00001 0.00000 0.00068 0.00068 0.60159 D39 -3.07282 0.00001 0.00000 0.00130 0.00130 -3.07152 D40 1.63580 0.00003 0.00000 0.00126 0.00126 1.63706 D41 -2.91491 -0.00001 0.00000 0.00040 0.00040 -2.91451 D42 -0.30546 0.00001 0.00000 0.00103 0.00103 -0.30443 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005750 0.001800 NO RMS Displacement 0.001772 0.001200 NO Predicted change in Energy=-3.431987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369319 0.150228 0.986725 2 6 0 -1.836620 0.426717 -0.257712 3 6 0 -0.732495 -0.249449 -0.739970 4 6 0 0.827762 0.326006 0.606516 5 6 0 0.190245 1.174540 1.490980 6 6 0 -0.809533 0.726365 2.332662 7 1 0 -3.188315 0.738356 1.356414 8 1 0 -2.058485 1.387173 -0.690283 9 1 0 0.225280 2.229443 1.279429 10 1 0 -0.746099 -0.270511 2.727970 11 1 0 -1.327968 1.425968 2.961214 12 1 0 -2.343976 -0.861013 1.348360 13 1 0 -0.305518 0.035270 -1.683336 14 1 0 -0.607144 -1.285550 -0.485231 15 1 0 0.992009 -0.695648 0.895190 16 1 0 1.555092 0.721163 -0.077719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381607 0.000000 3 C 2.412552 1.381617 0.000000 4 C 3.224404 2.802850 2.139761 0.000000 5 C 2.802651 2.779450 2.802914 1.381563 0.000000 6 C 2.139255 2.802630 3.224781 2.412593 1.381610 7 H 1.073926 2.128285 3.376630 4.106245 3.409256 8 H 2.106895 1.076483 2.106952 3.337392 3.140049 9 H 3.337777 3.140709 3.337695 2.106863 1.076477 10 H 2.417395 3.254176 3.468030 2.708032 2.120155 11 H 2.571094 3.408623 4.106138 3.376639 2.128327 12 H 1.074258 2.120172 2.707768 3.466882 3.253628 13 H 3.376643 2.128359 1.073925 2.571434 3.408812 14 H 2.708021 2.120197 1.074296 2.418260 3.254732 15 H 3.467335 3.254233 2.418007 1.074284 2.120234 16 H 4.106094 3.409223 2.571715 1.073935 2.128185 6 7 8 9 10 6 C 0.000000 7 H 2.571343 0.000000 8 H 3.336877 2.426200 0.000000 9 H 2.106984 3.725842 3.131257 0.000000 10 H 1.074269 2.977146 4.019294 3.048216 0.000000 11 H 1.073916 2.551290 3.724055 2.426222 1.808594 12 H 2.417258 1.808578 3.048264 4.019546 2.192083 13 H 4.106079 4.247932 2.426250 3.724798 4.443786 14 H 3.468326 3.761688 3.048260 4.020216 3.372576 15 H 2.708136 4.443444 4.019625 3.048224 2.561414 16 H 3.376598 4.955496 3.725150 2.425935 3.761753 11 12 13 14 15 11 H 0.000000 12 H 2.977222 0.000000 13 H 4.954926 3.761625 0.000000 14 H 4.444086 2.561030 1.808591 0.000000 15 H 3.761914 3.370683 2.977686 2.193362 0.000000 16 H 4.247811 4.442940 2.551534 2.977957 1.808582 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 1.069190 1.206565 -0.178689 2 6 0 1.389704 0.000556 0.414313 3 6 0 1.070381 -1.205987 -0.178267 4 6 0 -1.069379 -1.206588 -0.178713 5 6 0 -1.389746 -0.000516 0.414137 6 6 0 -1.070064 1.206005 -0.178280 7 1 0 1.275214 2.124438 0.339366 8 1 0 1.565165 0.000873 1.476401 9 1 0 -1.566091 -0.000835 1.476071 10 1 0 -1.096777 1.280545 -1.249627 11 1 0 -1.276076 2.123495 0.340437 12 1 0 1.095305 1.280495 -1.250082 13 1 0 1.276251 -2.123494 0.340495 14 1 0 1.097567 -1.280534 -1.249628 15 1 0 -1.095795 -1.280868 -1.250100 16 1 0 -1.275282 -2.124316 0.339664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349673 3.7595151 2.3808098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8382965337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000018 -0.000657 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802013 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 -0.000009662 0.000059872 -0.000083286 2 6 0.000193630 -0.000085253 0.000108966 3 6 -0.000135135 0.000093312 -0.000015827 4 6 0.000031221 0.000120168 0.000077370 5 6 -0.000064671 -0.000147295 -0.000061224 6 6 0.000031534 0.000071713 -0.000053518 7 1 0.000001068 0.000012217 0.000015666 8 1 -0.000036797 -0.000119164 -0.000010851 9 1 0.000019950 -0.000081906 0.000048789 10 1 0.000007718 0.000016891 0.000001167 11 1 0.000016821 0.000013756 0.000027302 12 1 -0.000032416 -0.000006991 -0.000036817 13 1 -0.000013330 0.000000938 -0.000017004 14 1 0.000013970 0.000039330 0.000016621 15 1 -0.000026322 0.000018911 -0.000005122 16 1 0.000002421 -0.000006500 -0.000012231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193630 RMS 0.000062555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161832 RMS 0.000038269 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 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10269 0.00258 0.01223 0.01539 0.01683 Eigenvalues --- 0.01872 0.03709 0.04000 0.04216 0.04919 Eigenvalues --- 0.06099 0.06121 0.06154 0.06313 0.07286 Eigenvalues --- 0.07688 0.08163 0.08246 0.08294 0.08555 Eigenvalues --- 0.09540 0.09755 0.14885 0.14924 0.15816 Eigenvalues --- 0.16133 0.19181 0.25620 0.32420 0.33795 Eigenvalues --- 0.34425 0.34436 0.34436 0.34438 0.34441 Eigenvalues --- 0.34441 0.34457 0.34483 0.34598 0.35403 Eigenvalues --- 0.36742 0.552671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.59358 -0.56900 0.18244 0.17522 -0.17087 R13 D36 D20 A1 D33 1 -0.16812 0.13133 -0.12225 -0.10182 -0.09987 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07768 -0.17087 -0.00004 -0.10269 2 R2 -0.60257 0.59358 -0.00001 0.00258 3 R3 0.00412 0.00155 0.00001 0.01223 4 R4 0.00310 0.00304 0.00000 0.01539 5 R5 -0.07401 0.18244 -0.00001 0.01683 6 R6 0.00024 -0.00254 -0.00008 0.01872 7 R7 0.60181 -0.56900 0.00000 0.03709 8 R8 -0.00353 0.00525 0.00001 0.04000 9 R9 -0.00252 0.00868 -0.00002 0.04216 10 R10 -0.06791 0.17522 -0.00002 0.04919 11 R11 -0.00252 0.00902 -0.00005 0.06099 12 R12 -0.00353 0.00515 -0.00004 0.06121 13 R13 0.07832 -0.16812 0.00001 0.06154 14 R14 0.00024 -0.00244 -0.00001 0.06313 15 R15 0.00310 0.00310 -0.00001 0.07286 16 R16 0.00412 0.00137 -0.00001 0.07688 17 A1 0.10635 -0.10182 0.00002 0.08163 18 A2 -0.02944 0.02917 -0.00001 0.08246 19 A3 -0.00946 0.01957 -0.00001 0.08294 20 A4 0.01804 0.02185 0.00000 0.08555 21 A5 0.00070 -0.02827 -0.00001 0.09540 22 A6 -0.02736 0.00772 -0.00001 0.09755 23 A7 -0.00053 -0.00402 0.00000 0.14885 24 A8 0.00014 0.00019 -0.00002 0.14924 25 A9 0.00167 -0.00455 0.00003 0.15816 26 A10 -0.11157 0.09651 -0.00008 0.16133 27 A11 0.03183 -0.05709 0.00000 0.19181 28 A12 0.00928 -0.01453 0.00017 0.25620 29 A13 -0.02050 0.00118 -0.00004 0.32420 30 A14 0.00485 0.08078 -0.00001 0.33795 31 A15 0.02634 -0.01856 0.00000 0.34425 32 A16 -0.12086 0.09638 0.00000 0.34436 33 A17 0.00685 0.08954 0.00000 0.34436 34 A18 -0.01837 -0.00330 0.00000 0.34438 35 A19 0.01044 -0.01932 0.00001 0.34441 36 A20 0.03338 -0.05435 0.00000 0.34441 37 A21 0.02651 -0.01865 0.00001 0.34457 38 A22 0.00049 -0.00402 -0.00003 0.34483 39 A23 0.00207 -0.00626 0.00000 0.34598 40 A24 -0.00036 -0.00158 0.00003 0.35403 41 A25 0.10824 -0.09949 -0.00020 0.36742 42 A26 0.00109 -0.03117 -0.00018 0.55267 43 A27 0.01579 0.02748 0.000001000.00000 44 A28 -0.00954 0.02411 0.000001000.00000 45 A29 -0.02920 0.02305 0.000001000.00000 46 A30 -0.02757 0.00686 0.000001000.00000 47 D1 0.06370 -0.04189 0.000001000.00000 48 D2 0.05951 -0.01589 0.000001000.00000 49 D3 0.14691 -0.07236 0.000001000.00000 50 D4 0.14272 -0.04636 0.000001000.00000 51 D5 0.00254 0.04600 0.000001000.00000 52 D6 -0.00164 0.07200 0.000001000.00000 53 D7 -0.00023 -0.00397 0.000001000.00000 54 D8 -0.00866 -0.00345 0.000001000.00000 55 D9 0.01747 -0.00669 0.000001000.00000 56 D10 -0.01791 -0.00465 0.000001000.00000 57 D11 -0.02634 -0.00414 0.000001000.00000 58 D12 -0.00020 -0.00738 0.000001000.00000 59 D13 0.00783 -0.00874 0.000001000.00000 60 D14 -0.00060 -0.00823 0.000001000.00000 61 D15 0.02554 -0.01147 0.000001000.00000 62 D16 0.04796 -0.05510 0.000001000.00000 63 D17 0.13675 -0.09722 0.000001000.00000 64 D18 -0.00979 0.09370 0.000001000.00000 65 D19 0.05184 -0.08013 0.000001000.00000 66 D20 0.14062 -0.12225 0.000001000.00000 67 D21 -0.00591 0.06867 0.000001000.00000 68 D22 -0.00060 -0.00407 0.000001000.00000 69 D23 -0.00792 0.01783 0.000001000.00000 70 D24 0.01863 0.01875 0.000001000.00000 71 D25 -0.01867 -0.02801 0.000001000.00000 72 D26 -0.02599 -0.00610 0.000001000.00000 73 D27 0.00056 -0.00519 0.000001000.00000 74 D28 0.00698 -0.02847 0.000001000.00000 75 D29 -0.00034 -0.00657 0.000001000.00000 76 D30 0.02621 -0.00565 0.000001000.00000 77 D31 -0.04625 0.05771 0.000001000.00000 78 D32 -0.05279 0.09360 0.000001000.00000 79 D33 0.01431 -0.09987 0.000001000.00000 80 D34 0.00776 -0.06398 0.000001000.00000 81 D35 -0.13816 0.09544 0.000001000.00000 82 D36 -0.14471 0.13133 0.000001000.00000 83 D37 -0.06788 0.04441 0.000001000.00000 84 D38 -0.00515 -0.04402 0.000001000.00000 85 D39 -0.14973 0.06915 0.000001000.00000 86 D40 -0.06083 0.00756 0.000001000.00000 87 D41 0.00189 -0.08087 0.000001000.00000 88 D42 -0.14268 0.03230 0.000001000.00000 RFO step: Lambda0=1.586454907D-08 Lambda=-8.30288637D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051285 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61086 -0.00009 0.00000 -0.00038 -0.00038 2.61048 R2 4.04261 0.00001 0.00000 0.00091 0.00091 4.04352 R3 2.02943 0.00001 0.00000 0.00005 0.00005 2.02948 R4 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03005 R5 2.61088 -0.00016 0.00000 -0.00035 -0.00035 2.61053 R6 2.03426 -0.00009 0.00000 -0.00029 -0.00029 2.03397 R7 4.04356 0.00001 0.00000 -0.00038 -0.00038 4.04318 R8 2.02942 0.00001 0.00000 0.00003 0.00003 2.02946 R9 2.03012 -0.00003 0.00000 -0.00009 -0.00009 2.03003 R10 2.61077 -0.00012 0.00000 -0.00023 -0.00023 2.61054 R11 2.03010 -0.00002 0.00000 -0.00006 -0.00006 2.03004 R12 2.02944 0.00001 0.00000 0.00003 0.00003 2.02947 R13 2.61086 -0.00009 0.00000 -0.00032 -0.00032 2.61054 R14 2.03425 -0.00009 0.00000 -0.00027 -0.00027 2.03397 R15 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03004 R16 2.02941 0.00002 0.00000 0.00007 0.00007 2.02947 A1 1.80460 -0.00002 0.00000 -0.00036 -0.00036 1.80423 A2 2.08806 0.00001 0.00000 0.00010 0.00010 2.08816 A3 2.07430 -0.00002 0.00000 -0.00001 -0.00001 2.07430 A4 1.76397 0.00002 0.00000 -0.00028 -0.00028 1.76369 A5 1.59532 0.00002 0.00000 0.00040 0.00040 1.59571 A6 2.00163 0.00000 0.00000 0.00005 0.00005 2.00168 A7 2.12302 0.00011 0.00000 0.00065 0.00065 2.12367 A8 2.04995 -0.00004 0.00000 -0.00008 -0.00008 2.04987 A9 2.05003 -0.00006 0.00000 -0.00007 -0.00007 2.04996 A10 1.80437 -0.00001 0.00000 0.00003 0.00003 1.80440 A11 2.08817 0.00000 0.00000 -0.00010 -0.00010 2.08807 A12 2.07428 0.00000 0.00000 0.00009 0.00009 2.07438 A13 1.76355 0.00003 0.00000 0.00041 0.00041 1.76395 A14 1.59588 -0.00003 0.00000 -0.00057 -0.00057 1.59530 A15 2.00160 0.00001 0.00000 0.00007 0.00007 2.00167 A16 1.80447 -0.00002 0.00000 -0.00012 -0.00012 1.80435 A17 1.59562 -0.00002 0.00000 -0.00038 -0.00038 1.59524 A18 1.76386 0.00002 0.00000 0.00013 0.00013 1.76399 A19 2.07444 -0.00001 0.00000 -0.00015 -0.00015 2.07429 A20 2.08795 0.00001 0.00000 0.00024 0.00024 2.08819 A21 2.00158 0.00000 0.00000 0.00008 0.00008 2.00166 A22 2.12315 0.00011 0.00000 0.00056 0.00056 2.12371 A23 2.04997 -0.00004 0.00000 -0.00004 -0.00004 2.04993 A24 2.05010 -0.00006 0.00000 -0.00020 -0.00020 2.04989 A25 1.80461 -0.00002 0.00000 -0.00022 -0.00022 1.80440 A26 1.59546 0.00000 0.00000 0.00005 0.00005 1.59551 A27 1.76369 0.00004 0.00000 0.00010 0.00010 1.76379 A28 2.07426 0.00000 0.00000 0.00023 0.00023 2.07449 A29 2.08814 -0.00001 0.00000 -0.00018 -0.00018 2.08796 A30 2.00165 0.00000 0.00000 0.00001 0.00001 2.00166 D1 1.13074 -0.00002 0.00000 0.00009 0.00009 1.13083 D2 -1.63571 -0.00004 0.00000 -0.00140 -0.00140 -1.63711 D3 3.07253 -0.00001 0.00000 -0.00047 -0.00047 3.07206 D4 0.30608 -0.00003 0.00000 -0.00196 -0.00196 0.30412 D5 -0.60071 -0.00002 0.00000 -0.00016 -0.00016 -0.60088 D6 2.91602 -0.00005 0.00000 -0.00165 -0.00165 2.91437 D7 -0.00059 0.00001 0.00000 -0.00032 -0.00032 -0.00090 D8 -2.09727 0.00001 0.00000 -0.00053 -0.00053 -2.09780 D9 2.17008 0.00001 0.00000 -0.00056 -0.00056 2.16952 D10 -2.17128 0.00000 0.00000 -0.00016 -0.00016 -2.17143 D11 2.01522 0.00000 0.00000 -0.00037 -0.00037 2.01485 D12 -0.00061 0.00000 0.00000 -0.00040 -0.00040 -0.00101 D13 2.09610 -0.00001 0.00000 -0.00027 -0.00027 2.09584 D14 -0.00058 0.00000 0.00000 -0.00048 -0.00048 -0.00106 D15 -2.01641 -0.00001 0.00000 -0.00051 -0.00051 -2.01692 D16 -1.13017 0.00001 0.00000 0.00009 0.00009 -1.13008 D17 -3.07133 -0.00001 0.00000 -0.00039 -0.00039 -3.07172 D18 0.60181 -0.00003 0.00000 -0.00054 -0.00054 0.60127 D19 1.63627 0.00004 0.00000 0.00158 0.00158 1.63784 D20 -0.30489 0.00001 0.00000 0.00110 0.00110 -0.30379 D21 -2.91494 0.00000 0.00000 0.00094 0.00094 -2.91400 D22 -0.00037 0.00000 0.00000 -0.00040 -0.00040 -0.00077 D23 2.09653 -0.00001 0.00000 -0.00069 -0.00069 2.09584 D24 -2.17084 -0.00001 0.00000 -0.00068 -0.00068 -2.17152 D25 2.17018 0.00001 0.00000 -0.00033 -0.00033 2.16985 D26 -2.01611 -0.00001 0.00000 -0.00062 -0.00062 -2.01673 D27 -0.00030 -0.00001 0.00000 -0.00061 -0.00061 -0.00090 D28 -2.09716 0.00001 0.00000 -0.00034 -0.00034 -2.09750 D29 -0.00026 0.00000 0.00000 -0.00062 -0.00062 -0.00088 D30 2.01555 0.00000 0.00000 -0.00061 -0.00061 2.01494 D31 1.13041 -0.00002 0.00000 0.00024 0.00024 1.13065 D32 -1.63670 -0.00003 0.00000 -0.00066 -0.00066 -1.63736 D33 -0.60137 0.00001 0.00000 0.00081 0.00081 -0.60056 D34 2.91470 0.00001 0.00000 -0.00009 -0.00009 2.91461 D35 3.07193 -0.00001 0.00000 0.00043 0.00043 3.07236 D36 0.30481 -0.00002 0.00000 -0.00047 -0.00047 0.30434 D37 -1.13003 0.00002 0.00000 0.00019 0.00019 -1.12984 D38 0.60159 0.00000 0.00000 0.00019 0.00019 0.60178 D39 -3.07152 -0.00001 0.00000 0.00031 0.00031 -3.07122 D40 1.63706 0.00003 0.00000 0.00112 0.00112 1.63819 D41 -2.91451 0.00002 0.00000 0.00113 0.00113 -2.91338 D42 -0.30443 0.00000 0.00000 0.00124 0.00124 -0.30319 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001658 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-4.072521D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3335 1.5967 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1393 3.7683 1.7327 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3816 1.5907 1.3335 -DE/DX = -0.0002 ! ! R6 R(2,8) 1.0765 1.0919 1.0919 -DE/DX = -0.0001 ! ! R7 R(3,4) 2.1398 1.7017 3.6752 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3816 1.5716 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 1.3335 1.5966 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0765 1.0919 1.0919 -DE/DX = -0.0001 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3957 58.1262 100.0007 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6372 121.8702 115.7901 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8489 121.6516 116.0989 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0679 103.2739 108.2155 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.405 109.2634 109.6321 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6847 116.4777 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6402 123.2605 123.1675 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4534 118.9817 117.7544 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4579 117.671 118.9817 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 103.3829 100.0 58.649 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6434 115.5077 121.8702 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8476 115.7981 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0438 108.5509 102.3058 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.437 109.9765 109.7705 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.683 106.6601 116.4777 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3885 103.8156 58.6263 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4221 109.2332 109.7488 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0618 107.8271 102.3476 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8565 114.6345 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6309 114.4129 121.8702 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6823 106.6601 116.4777 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6475 123.705 123.1296 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4547 117.2661 118.9817 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4619 118.9817 117.7882 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.3968 57.7995 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4129 108.9407 109.5947 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0521 103.8859 108.1791 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8463 121.6516 116.1316 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6417 121.8702 115.8209 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6863 116.4777 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7867 97.7658 121.0464 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.7193 -85.7038 -62.5662 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.043 -176.1461 -122.994 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.537 0.3843 53.3934 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4183 3.5759 3.2532 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.0757 -179.8937 179.6405 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0336 0.3244 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1648 -115.7492 -122.5129 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3366 119.4728 121.5617 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4051 -119.1559 -121.5422 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4637 124.7705 115.9449 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0349 -0.0075 0.0195 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0979 116.254 122.492 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0333 0.1804 -0.0209 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.532 -124.5976 -115.9463 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.754 -120.945 -98.9095 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9742 122.8185 175.961 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.481 -2.8757 -3.761 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.7511 62.482 84.7453 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.469 -53.7544 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.0139 -179.4486 179.8937 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0209 0.0 -0.0214 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1222 122.712 115.7071 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.38 -121.7472 -119.9934 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3421 121.3599 119.9724 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5147 -115.928 -124.299 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0169 -0.3873 0.0005 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1582 -122.2966 -115.7414 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.015 0.4155 -0.0128 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4828 115.9562 124.2867 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7678 120.4499 98.9435 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.7762 -62.0814 -84.7864 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4557 1.3744 3.8361 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.0002 178.8431 -179.8937 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0084 -122.3023 -175.8859 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4643 55.1664 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7458 -96.2568 -121.0875 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4685 -2.6785 -3.3247 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9852 177.0436 122.9835 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.7968 86.3153 62.6006 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.989 179.8937 -179.6367 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4426 -0.3843 -53.3285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369319 0.150228 0.986725 2 6 0 -1.836620 0.426717 -0.257712 3 6 0 -0.732495 -0.249449 -0.739970 4 6 0 0.827762 0.326006 0.606516 5 6 0 0.190245 1.174540 1.490980 6 6 0 -0.809533 0.726365 2.332662 7 1 0 -3.188315 0.738356 1.356414 8 1 0 -2.058485 1.387173 -0.690283 9 1 0 0.225280 2.229443 1.279429 10 1 0 -0.746099 -0.270511 2.727970 11 1 0 -1.327968 1.425968 2.961214 12 1 0 -2.343976 -0.861013 1.348360 13 1 0 -0.305518 0.035270 -1.683336 14 1 0 -0.607144 -1.285550 -0.485231 15 1 0 0.992009 -0.695648 0.895190 16 1 0 1.555092 0.721163 -0.077719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381607 0.000000 3 C 2.412552 1.381617 0.000000 4 C 3.224404 2.802850 2.139761 0.000000 5 C 2.802651 2.779450 2.802914 1.381563 0.000000 6 C 2.139255 2.802630 3.224781 2.412593 1.381610 7 H 1.073926 2.128285 3.376630 4.106245 3.409256 8 H 2.106895 1.076483 2.106952 3.337392 3.140049 9 H 3.337777 3.140709 3.337695 2.106863 1.076477 10 H 2.417395 3.254176 3.468030 2.708032 2.120155 11 H 2.571094 3.408623 4.106138 3.376639 2.128327 12 H 1.074258 2.120172 2.707768 3.466882 3.253628 13 H 3.376643 2.128359 1.073925 2.571434 3.408812 14 H 2.708021 2.120197 1.074296 2.418260 3.254732 15 H 3.467335 3.254233 2.418007 1.074284 2.120234 16 H 4.106094 3.409223 2.571715 1.073935 2.128185 6 7 8 9 10 6 C 0.000000 7 H 2.571343 0.000000 8 H 3.336877 2.426200 0.000000 9 H 2.106984 3.725842 3.131257 0.000000 10 H 1.074269 2.977146 4.019294 3.048216 0.000000 11 H 1.073916 2.551290 3.724055 2.426222 1.808594 12 H 2.417258 1.808578 3.048264 4.019546 2.192083 13 H 4.106079 4.247932 2.426250 3.724798 4.443786 14 H 3.468326 3.761688 3.048260 4.020216 3.372576 15 H 2.708136 4.443444 4.019625 3.048224 2.561414 16 H 3.376598 4.955496 3.725150 2.425935 3.761753 11 12 13 14 15 11 H 0.000000 12 H 2.977222 0.000000 13 H 4.954926 3.761625 0.000000 14 H 4.444086 2.561030 1.808591 0.000000 15 H 3.761914 3.370683 2.977686 2.193362 0.000000 16 H 4.247811 4.442940 2.551534 2.977957 1.808582 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 1.069190 1.206565 -0.178689 2 6 0 1.389704 0.000556 0.414313 3 6 0 1.070381 -1.205987 -0.178267 4 6 0 -1.069379 -1.206588 -0.178713 5 6 0 -1.389746 -0.000516 0.414137 6 6 0 -1.070064 1.206005 -0.178280 7 1 0 1.275214 2.124438 0.339366 8 1 0 1.565165 0.000873 1.476401 9 1 0 -1.566091 -0.000835 1.476071 10 1 0 -1.096777 1.280545 -1.249627 11 1 0 -1.276076 2.123495 0.340437 12 1 0 1.095305 1.280495 -1.250082 13 1 0 1.276251 -2.123494 0.340495 14 1 0 1.097567 -1.280534 -1.249628 15 1 0 -1.095795 -1.280868 -1.250100 16 1 0 -1.275282 -2.124316 0.339664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349673 3.7595151 2.3808098 ********************************************************************** 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 -- -11.16955 -11.16899 -11.16866 -11.16838 -11.15184 Alpha occ. eigenvalues -- -11.15093 -1.09239 -1.03904 -0.94467 -0.87847 Alpha occ. eigenvalues -- -0.77587 -0.72506 -0.66473 -0.62735 -0.61199 Alpha occ. eigenvalues -- -0.56342 -0.54061 -0.52287 -0.50436 -0.48529 Alpha occ. eigenvalues -- -0.47663 -0.31357 -0.29209 Alpha virt. eigenvalues -- 0.14550 0.17082 0.26437 0.28733 0.30577 Alpha virt. eigenvalues -- 0.31843 0.34068 0.35698 0.37624 0.38678 Alpha virt. eigenvalues -- 0.38927 0.42535 0.43029 0.48091 0.53541 Alpha virt. eigenvalues -- 0.59308 0.63290 0.84111 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96908 0.98630 1.00488 1.01014 1.07031 Alpha virt. eigenvalues -- 1.08306 1.09465 1.12990 1.16187 1.18645 Alpha virt. eigenvalues -- 1.25691 1.25777 1.31730 1.32581 1.32644 Alpha virt. eigenvalues -- 1.36830 1.37282 1.37350 1.40836 1.41333 Alpha virt. eigenvalues -- 1.43858 1.46650 1.47395 1.61237 1.78594 Alpha virt. eigenvalues -- 1.84807 1.86686 1.97383 2.11087 2.63471 Alpha virt. eigenvalues -- 2.69633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342489 0.439172 -0.105931 -0.020035 -0.033048 0.081220 2 C 0.439172 5.281963 0.439322 -0.033024 -0.086112 -0.033047 3 C -0.105931 0.439322 5.342305 0.081100 -0.033021 -0.020036 4 C -0.020035 -0.033024 0.081100 5.342265 0.439321 -0.105917 5 C -0.033048 -0.086112 -0.033021 0.439321 5.282023 0.439151 6 C 0.081220 -0.033047 -0.020036 -0.105917 0.439151 5.342501 7 H 0.392439 -0.044203 0.003251 0.000121 0.000416 -0.009535 8 H -0.043479 0.407738 -0.043458 0.000480 -0.000291 0.000474 9 H 0.000476 -0.000293 0.000475 -0.043466 0.407747 -0.043453 10 H -0.016304 -0.000074 0.000334 0.000904 -0.054278 0.395170 11 H -0.009533 0.000417 0.000121 0.003250 -0.044198 0.392432 12 H 0.395158 -0.054270 0.000905 0.000336 -0.000072 -0.016312 13 H 0.003251 -0.044203 0.392433 -0.009515 0.000416 0.000120 14 H 0.000896 -0.054274 0.395158 -0.016248 -0.000074 0.000332 15 H 0.000333 -0.000076 -0.016266 0.395165 -0.054266 0.000904 16 H 0.000121 0.000417 -0.009513 0.392441 -0.044228 0.003251 7 8 9 10 11 12 1 C 0.392439 -0.043479 0.000476 -0.016304 -0.009533 0.395158 2 C -0.044203 0.407738 -0.000293 -0.000074 0.000417 -0.054270 3 C 0.003251 -0.043458 0.000475 0.000334 0.000121 0.000905 4 C 0.000121 0.000480 -0.043466 0.000904 0.003250 0.000336 5 C 0.000416 -0.000291 0.407747 -0.054278 -0.044198 -0.000072 6 C -0.009535 0.000474 -0.043453 0.395170 0.392432 -0.016312 7 H 0.468347 -0.002366 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002366 0.469809 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469772 0.002372 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002372 0.477413 -0.023481 -0.001576 11 H -0.000082 -0.000007 -0.002365 -0.023481 0.468337 0.000228 12 H -0.023482 0.002373 -0.000006 -0.001576 0.000228 0.477441 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002372 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003251 0.000896 0.000333 0.000121 2 C -0.044203 -0.054274 -0.000076 0.000417 3 C 0.392433 0.395158 -0.016266 -0.009513 4 C -0.009515 -0.016248 0.395165 0.392441 5 C 0.000416 -0.000074 -0.054266 -0.044228 6 C 0.000120 0.000332 0.000904 0.003251 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002368 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001748 -0.000069 -0.000004 13 H 0.468349 -0.023493 0.000226 -0.000081 14 H -0.023493 0.477423 -0.001570 0.000226 15 H 0.000226 -0.001570 0.477416 -0.023491 16 H -0.000081 0.000226 -0.023491 0.468387 Mulliken charges: 1 1 C -0.427225 2 C -0.219452 3 C -0.427177 4 C -0.427176 5 C -0.219487 6 C -0.427256 7 H 0.214968 8 H 0.208697 9 H 0.208715 10 H 0.217657 11 H 0.214974 12 H 0.217632 13 H 0.214963 14 H 0.217612 15 H 0.217615 16 H 0.214939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005375 2 C -0.010755 3 C 0.005398 4 C 0.005378 5 C -0.010772 6 C 0.005375 Electronic spatial extent (au): = 587.7112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0002 Z= -0.1587 Tot= 0.1587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8333 YY= -35.7165 ZZ= -36.1411 XY= -0.0022 XZ= -0.0015 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9364 YY= 3.1805 ZZ= 2.7559 XY= -0.0022 XZ= -0.0015 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0053 YYY= 0.0009 ZZZ= -1.4098 XYY= 0.0011 XXY= -0.0009 XXZ= 2.2301 XZZ= -0.0015 YZZ= -0.0009 YYZ= 1.4197 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1067 YYYY= -307.7338 ZZZZ= -89.1700 XXXY= -0.0128 XXXZ= -0.0121 YYYX= 0.0006 YYYZ= 0.0008 ZZZX= -0.0024 ZZZY= 0.0006 XXYY= -116.4620 XXZZ= -75.9959 YYZZ= -68.2374 XXYZ= 0.0043 YYXZ= -0.0003 ZZXY= -0.0044 N-N= 2.288382965337D+02 E-N=-9.960208946168D+02 KE= 2.312122576587D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FTS|RHF|3-21G|C6H10|KR411|22-Oct-2013 |0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0 ,1|C,-2.3693188664,0.1502282248,0.9867253672|C,-1.8366200139,0.4267173 915,-0.2577120727|C,-0.7324952314,-0.249448744,-0.7399697027|C,0.82776 2213,0.3260056034,0.6065161244|C,0.1902449697,1.1745402339,1.490979712 2|C,-0.8095330283,0.7263649728,2.3326622747|H,-3.1883145618,0.73835604 84,1.356413774|H,-2.0584850549,1.38717292,-0.6902831425|H,0.2252799855 ,2.2294433978,1.279428958|H,-0.7460988054,-0.2705107513,2.7279698389|H ,-1.3279680187,1.4259677247,2.961213636|H,-2.3439764139,-0.8610129292, 1.3483603865|H,-0.3055176,0.0352698981,-1.6833363183|H,-0.607143888,-1 .2855504348,-0.4852306886|H,0.9920088016,-0.6956479802,0.8951904295|H, 1.555091703,0.7211633839,-0.0777191368||Version=EM64W-G09RevD.01|State =1-A|HF=-231.602802|RMSD=2.766e-009|RMSF=6.256e-005|Dipole=0.0055529,- 0.0591796,0.019103|Quadrupole=-1.2414182,1.5901126,-0.3486944,-1.30307 41,-3.1185077,-1.0562981|PG=C01 [X(C6H10)]||@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:24:32 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: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3693188664,0.1502282248,0.9867253672 C,0,-1.8366200139,0.4267173915,-0.2577120727 C,0,-0.7324952314,-0.249448744,-0.7399697027 C,0,0.827762213,0.3260056034,0.6065161244 C,0,0.1902449697,1.1745402339,1.4909797122 C,0,-0.8095330283,0.7263649728,2.3326622747 H,0,-3.1883145618,0.7383560484,1.356413774 H,0,-2.0584850549,1.38717292,-0.6902831425 H,0,0.2252799855,2.2294433978,1.279428958 H,0,-0.7460988054,-0.2705107513,2.7279698389 H,0,-1.3279680187,1.4259677247,2.961213636 H,0,-2.3439764139,-0.8610129292,1.3483603865 H,0,-0.3055176,0.0352698981,-1.6833363183 H,0,-0.607143888,-1.2855504348,-0.4852306886 H,0,0.9920088016,-0.6956479802,0.8951904295 H,0,1.555091703,0.7211633839,-0.0777191368 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1393 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0765 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3816 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0765 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3957 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6372 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8489 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0679 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.405 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6847 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6402 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4534 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4579 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3829 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6434 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8476 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0438 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.437 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.683 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3885 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4221 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0618 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8565 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6309 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6823 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6475 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4547 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4619 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3968 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4129 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0521 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8463 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6417 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6863 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7867 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.7193 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.043 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.537 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4183 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0757 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0336 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1648 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3366 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4051 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4637 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0349 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0979 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0333 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.532 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.754 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9742 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.481 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.7511 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.469 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.0139 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0209 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1222 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.38 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3421 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5147 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0169 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1582 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.015 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4828 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7678 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.7762 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4557 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.0002 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0084 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4643 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7458 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4685 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9852 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.7968 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.989 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4426 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 -2.369319 0.150228 0.986725 2 6 0 -1.836620 0.426717 -0.257712 3 6 0 -0.732495 -0.249449 -0.739970 4 6 0 0.827762 0.326006 0.606516 5 6 0 0.190245 1.174540 1.490980 6 6 0 -0.809533 0.726365 2.332662 7 1 0 -3.188315 0.738356 1.356414 8 1 0 -2.058485 1.387173 -0.690283 9 1 0 0.225280 2.229443 1.279429 10 1 0 -0.746099 -0.270511 2.727970 11 1 0 -1.327968 1.425968 2.961214 12 1 0 -2.343976 -0.861013 1.348360 13 1 0 -0.305518 0.035270 -1.683336 14 1 0 -0.607144 -1.285550 -0.485231 15 1 0 0.992009 -0.695648 0.895190 16 1 0 1.555092 0.721163 -0.077719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381607 0.000000 3 C 2.412552 1.381617 0.000000 4 C 3.224404 2.802850 2.139761 0.000000 5 C 2.802651 2.779450 2.802914 1.381563 0.000000 6 C 2.139255 2.802630 3.224781 2.412593 1.381610 7 H 1.073926 2.128285 3.376630 4.106245 3.409256 8 H 2.106895 1.076483 2.106952 3.337392 3.140049 9 H 3.337777 3.140709 3.337695 2.106863 1.076477 10 H 2.417395 3.254176 3.468030 2.708032 2.120155 11 H 2.571094 3.408623 4.106138 3.376639 2.128327 12 H 1.074258 2.120172 2.707768 3.466882 3.253628 13 H 3.376643 2.128359 1.073925 2.571434 3.408812 14 H 2.708021 2.120197 1.074296 2.418260 3.254732 15 H 3.467335 3.254233 2.418007 1.074284 2.120234 16 H 4.106094 3.409223 2.571715 1.073935 2.128185 6 7 8 9 10 6 C 0.000000 7 H 2.571343 0.000000 8 H 3.336877 2.426200 0.000000 9 H 2.106984 3.725842 3.131257 0.000000 10 H 1.074269 2.977146 4.019294 3.048216 0.000000 11 H 1.073916 2.551290 3.724055 2.426222 1.808594 12 H 2.417258 1.808578 3.048264 4.019546 2.192083 13 H 4.106079 4.247932 2.426250 3.724798 4.443786 14 H 3.468326 3.761688 3.048260 4.020216 3.372576 15 H 2.708136 4.443444 4.019625 3.048224 2.561414 16 H 3.376598 4.955496 3.725150 2.425935 3.761753 11 12 13 14 15 11 H 0.000000 12 H 2.977222 0.000000 13 H 4.954926 3.761625 0.000000 14 H 4.444086 2.561030 1.808591 0.000000 15 H 3.761914 3.370683 2.977686 2.193362 0.000000 16 H 4.247811 4.442940 2.551534 2.977957 1.808582 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 1.069190 1.206565 -0.178689 2 6 0 1.389704 0.000556 0.414313 3 6 0 1.070381 -1.205987 -0.178267 4 6 0 -1.069379 -1.206588 -0.178713 5 6 0 -1.389746 -0.000516 0.414137 6 6 0 -1.070064 1.206005 -0.178280 7 1 0 1.275214 2.124438 0.339366 8 1 0 1.565165 0.000873 1.476401 9 1 0 -1.566091 -0.000835 1.476071 10 1 0 -1.096777 1.280545 -1.249627 11 1 0 -1.276076 2.123495 0.340437 12 1 0 1.095305 1.280495 -1.250082 13 1 0 1.276251 -2.123494 0.340495 14 1 0 1.097567 -1.280534 -1.249628 15 1 0 -1.095795 -1.280868 -1.250100 16 1 0 -1.275282 -2.124316 0.339664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349673 3.7595151 2.3808098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8382965337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802013 A.U. after 1 cycles NFock= 1 Conv=0.62D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.18D-03 6.11D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-05 1.02D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.49D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.99D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.54D-13 3.16D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.77D-14 3.54D-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= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 9.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-12 4.63D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16866 -11.16838 -11.15184 Alpha occ. eigenvalues -- -11.15093 -1.09239 -1.03904 -0.94467 -0.87847 Alpha occ. eigenvalues -- -0.77587 -0.72506 -0.66473 -0.62735 -0.61199 Alpha occ. eigenvalues -- -0.56342 -0.54061 -0.52287 -0.50436 -0.48529 Alpha occ. eigenvalues -- -0.47663 -0.31357 -0.29209 Alpha virt. eigenvalues -- 0.14550 0.17082 0.26437 0.28733 0.30577 Alpha virt. eigenvalues -- 0.31843 0.34068 0.35698 0.37624 0.38678 Alpha virt. eigenvalues -- 0.38927 0.42535 0.43029 0.48091 0.53541 Alpha virt. eigenvalues -- 0.59308 0.63290 0.84111 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96908 0.98630 1.00488 1.01014 1.07031 Alpha virt. eigenvalues -- 1.08306 1.09465 1.12990 1.16187 1.18645 Alpha virt. eigenvalues -- 1.25691 1.25777 1.31730 1.32581 1.32644 Alpha virt. eigenvalues -- 1.36830 1.37282 1.37350 1.40836 1.41333 Alpha virt. eigenvalues -- 1.43858 1.46650 1.47395 1.61237 1.78594 Alpha virt. eigenvalues -- 1.84807 1.86686 1.97383 2.11087 2.63471 Alpha virt. eigenvalues -- 2.69633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342489 0.439172 -0.105931 -0.020035 -0.033048 0.081220 2 C 0.439172 5.281963 0.439322 -0.033024 -0.086112 -0.033047 3 C -0.105931 0.439322 5.342305 0.081100 -0.033021 -0.020036 4 C -0.020035 -0.033024 0.081100 5.342265 0.439321 -0.105917 5 C -0.033048 -0.086112 -0.033021 0.439321 5.282023 0.439151 6 C 0.081220 -0.033047 -0.020036 -0.105917 0.439151 5.342501 7 H 0.392439 -0.044203 0.003251 0.000121 0.000416 -0.009535 8 H -0.043479 0.407738 -0.043458 0.000480 -0.000291 0.000474 9 H 0.000476 -0.000293 0.000475 -0.043466 0.407747 -0.043453 10 H -0.016304 -0.000074 0.000334 0.000904 -0.054278 0.395170 11 H -0.009533 0.000417 0.000121 0.003250 -0.044198 0.392432 12 H 0.395158 -0.054270 0.000905 0.000336 -0.000072 -0.016312 13 H 0.003251 -0.044203 0.392433 -0.009515 0.000416 0.000120 14 H 0.000896 -0.054274 0.395158 -0.016248 -0.000074 0.000332 15 H 0.000333 -0.000076 -0.016266 0.395165 -0.054266 0.000904 16 H 0.000121 0.000417 -0.009513 0.392441 -0.044228 0.003251 7 8 9 10 11 12 1 C 0.392439 -0.043479 0.000476 -0.016304 -0.009533 0.395158 2 C -0.044203 0.407738 -0.000293 -0.000074 0.000417 -0.054270 3 C 0.003251 -0.043458 0.000475 0.000334 0.000121 0.000905 4 C 0.000121 0.000480 -0.043466 0.000904 0.003250 0.000336 5 C 0.000416 -0.000291 0.407747 -0.054278 -0.044198 -0.000072 6 C -0.009535 0.000474 -0.043453 0.395170 0.392432 -0.016312 7 H 0.468347 -0.002366 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002366 0.469809 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469772 0.002372 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002372 0.477413 -0.023481 -0.001576 11 H -0.000082 -0.000007 -0.002365 -0.023481 0.468337 0.000228 12 H -0.023482 0.002373 -0.000006 -0.001576 0.000228 0.477441 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002372 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003251 0.000896 0.000333 0.000121 2 C -0.044203 -0.054274 -0.000076 0.000417 3 C 0.392433 0.395158 -0.016266 -0.009513 4 C -0.009515 -0.016248 0.395165 0.392441 5 C 0.000416 -0.000074 -0.054266 -0.044228 6 C 0.000120 0.000332 0.000904 0.003251 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002368 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001748 -0.000069 -0.000004 13 H 0.468349 -0.023493 0.000226 -0.000081 14 H -0.023493 0.477423 -0.001570 0.000226 15 H 0.000226 -0.001570 0.477416 -0.023491 16 H -0.000081 0.000226 -0.023491 0.468387 Mulliken charges: 1 1 C -0.427225 2 C -0.219452 3 C -0.427177 4 C -0.427176 5 C -0.219487 6 C -0.427255 7 H 0.214968 8 H 0.208697 9 H 0.208715 10 H 0.217657 11 H 0.214974 12 H 0.217632 13 H 0.214963 14 H 0.217612 15 H 0.217615 16 H 0.214939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005375 2 C -0.010755 3 C 0.005398 4 C 0.005378 5 C -0.010772 6 C 0.005375 APT charges: 1 1 C 0.064460 2 C -0.169077 3 C 0.064336 4 C 0.064418 5 C -0.168986 6 C 0.064278 7 H 0.004928 8 H 0.022980 9 H 0.022967 10 H 0.003733 11 H 0.004932 12 H 0.003713 13 H 0.004966 14 H 0.003712 15 H 0.003720 16 H 0.004920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073101 2 C -0.146097 3 C 0.073014 4 C 0.073057 5 C -0.146019 6 C 0.072943 Electronic spatial extent (au): = 587.7112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0002 Z= -0.1587 Tot= 0.1587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8333 YY= -35.7165 ZZ= -36.1411 XY= -0.0022 XZ= -0.0015 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9364 YY= 3.1805 ZZ= 2.7559 XY= -0.0022 XZ= -0.0015 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0053 YYY= 0.0009 ZZZ= -1.4098 XYY= 0.0011 XXY= -0.0009 XXZ= 2.2301 XZZ= -0.0015 YZZ= -0.0009 YYZ= 1.4197 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1067 YYYY= -307.7338 ZZZZ= -89.1700 XXXY= -0.0128 XXXZ= -0.0121 YYYX= 0.0006 YYYZ= 0.0008 ZZZX= -0.0024 ZZZY= 0.0006 XXYY= -116.4620 XXZZ= -75.9959 YYZZ= -68.2374 XXYZ= 0.0043 YYXZ= -0.0003 ZZXY= -0.0044 N-N= 2.288382965337D+02 E-N=-9.960208947479D+02 KE= 2.312122577051D+02 Exact polarizability: 63.727 -0.005 74.223 -0.002 0.004 50.350 Approx polarizability: 59.560 -0.007 74.140 -0.001 0.005 47.616 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.1853 0.0003 0.0008 0.0009 3.8940 7.4973 Low frequencies --- 10.0611 155.6159 382.2323 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2586416 1.1586568 0.3272802 Diagonal vibrational hyperpolarizability: 0.0219628 0.0444193 0.4699625 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.1853 155.6159 382.2323 Red. masses -- 8.4593 2.2245 5.4008 Frc consts -- 3.5183 0.0317 0.4649 IR Inten -- 1.6553 0.0000 0.0625 Raman Activ -- 27.0501 0.1918 41.8349 Depolar (P) -- 0.7500 0.7500 0.1862 Depolar (U) -- 0.8571 0.8571 0.3140 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.3999 442.3169 459.6949 Red. masses -- 4.5464 2.1431 2.1486 Frc consts -- 0.4188 0.2470 0.2675 IR Inten -- 0.0000 12.3263 0.0301 Raman Activ -- 21.0608 18.1406 1.7449 Depolar (P) -- 0.7500 0.7500 0.1248 Depolar (U) -- 0.8571 0.8571 0.2219 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.10 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.04 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.06 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.13 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.06 0.05 7 1 0.23 0.16 -0.03 -0.04 0.00 0.09 0.03 -0.02 0.10 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.16 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.45 0.00 -0.18 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.17 0.25 0.07 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.03 0.17 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.19 0.16 0.05 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.10 14 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.19 -0.16 0.05 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.17 -0.25 0.07 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.03 0.17 7 8 9 A A A Frequencies -- 460.0250 494.4302 858.7663 Red. masses -- 1.7215 1.8146 1.4363 Frc consts -- 0.2146 0.2614 0.6241 IR Inten -- 2.6934 0.0395 0.1241 Raman Activ -- 0.6749 8.1878 5.1436 Depolar (P) -- 0.7221 0.2008 0.7294 Depolar (U) -- 0.8387 0.3344 0.8435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.08 0.02 0.00 -0.04 -0.01 2 6 0.02 0.00 0.13 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.02 4 6 -0.02 -0.08 0.02 -0.05 -0.08 0.02 0.00 0.03 -0.02 5 6 0.04 0.00 -0.11 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.08 0.02 -0.05 0.08 0.02 0.00 -0.04 -0.01 7 1 0.03 0.04 -0.29 -0.01 -0.03 0.25 -0.38 -0.03 0.12 8 1 0.09 0.00 0.11 -0.32 0.00 -0.04 -0.23 0.00 0.07 9 1 0.17 0.00 -0.08 0.32 0.00 -0.04 0.23 0.00 0.07 10 1 -0.11 0.34 0.04 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.04 -0.04 0.26 0.01 -0.03 0.25 0.38 -0.03 0.12 12 1 -0.07 -0.38 -0.05 0.12 0.32 0.04 0.20 0.07 0.00 13 1 0.03 -0.04 -0.29 -0.01 0.03 0.25 -0.37 0.03 0.13 14 1 -0.07 0.38 -0.05 0.12 -0.32 0.04 0.22 -0.08 -0.01 15 1 -0.11 -0.34 0.04 -0.12 -0.32 0.04 -0.22 -0.08 -0.01 16 1 0.04 0.04 0.26 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.4252 872.3724 886.0602 Red. masses -- 1.2609 1.4573 1.0882 Frc consts -- 0.5564 0.6534 0.5033 IR Inten -- 15.9105 72.0358 7.3888 Raman Activ -- 1.1358 6.2513 0.6259 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 11 1 0.28 0.06 -0.05 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.02 13 1 0.30 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.02 16 1 -0.30 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.3297 1085.3097 1105.7132 Red. masses -- 1.2299 1.0421 1.8316 Frc consts -- 0.6978 0.7232 1.3194 IR Inten -- 0.0000 0.0000 2.6692 Raman Activ -- 0.7834 3.8425 7.2559 Depolar (P) -- 0.7500 0.7500 0.0452 Depolar (U) -- 0.8571 0.8571 0.0865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.21 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3514 1131.0162 1160.8002 Red. masses -- 1.0765 1.9159 1.2586 Frc consts -- 0.7947 1.4439 0.9992 IR Inten -- 0.2061 26.2794 0.1536 Raman Activ -- 0.0001 0.1111 19.1753 Depolar (P) -- 0.7037 0.7500 0.3221 Depolar (U) -- 0.8261 0.8571 0.4873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.16 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.7469 1188.3060 1198.3513 Red. masses -- 1.2202 1.2183 1.2364 Frc consts -- 0.9720 1.0136 1.0461 IR Inten -- 31.7205 0.0003 0.0004 Raman Activ -- 2.9755 5.3898 6.9421 Depolar (P) -- 0.7500 0.1481 0.7500 Depolar (U) -- 0.8571 0.2580 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.02 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.02 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.02 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.37 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.6044 1396.2130 1402.9619 Red. masses -- 1.2705 1.4497 2.0928 Frc consts -- 1.1116 1.6651 2.4270 IR Inten -- 20.4240 3.5492 2.1083 Raman Activ -- 3.2343 7.0500 2.6299 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.14 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.5328 1423.2310 1582.8872 Red. masses -- 1.8754 1.3482 1.3354 Frc consts -- 2.2203 1.6090 1.9713 IR Inten -- 0.1045 0.0000 10.3863 Raman Activ -- 9.9382 8.8435 0.0159 Depolar (P) -- 0.0495 0.7500 0.7495 Depolar (U) -- 0.0944 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.03 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.6798 1671.3772 1686.8862 Red. masses -- 1.1987 1.2687 1.5027 Frc consts -- 1.8073 2.0881 2.5194 IR Inten -- 0.0000 0.5775 0.1056 Raman Activ -- 9.3097 3.5438 23.3728 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.08 -0.03 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.07 0.02 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.07 0.02 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.08 -0.03 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.09 0.30 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.10 -0.36 -0.06 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.09 0.30 12 1 -0.05 -0.26 -0.03 0.04 0.32 0.06 -0.10 -0.37 -0.06 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.06 -0.24 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.09 -0.31 0.05 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.09 -0.31 0.05 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.06 -0.24 31 32 33 A A A Frequencies -- 1687.0996 1747.0887 3301.3590 Red. masses -- 1.2411 2.8460 1.0727 Frc consts -- 2.0813 5.1182 6.8886 IR Inten -- 8.4159 0.0000 0.8913 Raman Activ -- 10.6098 21.9825 21.4535 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 -0.02 0.12 -0.03 0.00 -0.02 0.00 2 6 -0.02 -0.01 -0.03 0.00 -0.22 0.00 0.01 0.00 0.05 3 6 0.00 0.06 0.04 0.02 0.12 0.03 0.00 0.02 0.00 4 6 0.00 0.06 0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 5 6 0.02 -0.01 -0.03 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 -0.01 -0.05 0.03 -0.02 -0.12 0.03 0.00 0.02 0.00 7 1 -0.02 0.15 -0.31 -0.01 0.00 0.20 0.04 0.20 0.12 8 1 0.00 0.02 -0.04 0.00 0.38 0.00 -0.10 0.00 -0.56 9 1 0.00 0.02 -0.04 0.00 -0.38 0.00 -0.10 0.00 0.56 10 1 -0.06 0.30 0.06 -0.01 0.30 0.07 0.00 -0.01 0.16 11 1 0.02 0.15 -0.31 -0.01 0.00 -0.20 0.04 -0.20 -0.12 12 1 0.06 0.29 0.06 -0.01 -0.30 -0.07 0.00 0.01 -0.16 13 1 -0.01 -0.16 -0.35 0.01 0.00 -0.20 0.05 -0.21 0.13 14 1 0.07 -0.34 0.07 0.01 -0.30 0.07 0.00 -0.01 -0.18 15 1 -0.07 -0.34 0.06 0.01 0.30 -0.07 0.00 0.01 0.18 16 1 0.01 -0.16 -0.35 0.01 0.00 0.20 0.05 0.21 -0.13 34 35 36 A A A Frequencies -- 3302.7028 3306.4484 3308.4996 Red. masses -- 1.0590 1.0820 1.0736 Frc consts -- 6.8058 6.9697 6.9237 IR Inten -- 0.0072 27.3974 30.5731 Raman Activ -- 26.8791 79.1291 1.4346 Depolar (P) -- 0.7500 0.6849 0.7499 Depolar (U) -- 0.8571 0.8130 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.03 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.03 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.26 0.16 -0.03 -0.14 -0.08 0.04 0.18 0.11 8 1 0.00 0.00 -0.02 0.11 0.00 0.65 0.06 0.00 0.37 9 1 0.00 0.00 0.02 -0.11 0.00 0.65 0.06 0.00 -0.38 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.36 11 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.04 -0.18 -0.11 12 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 0.02 -0.36 13 1 -0.05 0.26 -0.15 -0.03 0.14 -0.09 0.04 -0.18 0.11 14 1 0.00 0.02 0.39 0.00 0.00 0.05 0.00 -0.02 -0.36 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 -0.26 0.15 0.03 0.15 -0.09 0.03 0.18 -0.10 37 38 39 A A A Frequencies -- 3317.3647 3324.3988 3379.7202 Red. masses -- 1.0557 1.0639 1.1150 Frc consts -- 6.8451 6.9277 7.5040 IR Inten -- 30.8378 1.3294 0.0007 Raman Activ -- 0.2983 359.9180 23.5756 Depolar (P) -- 0.5854 0.0782 0.7500 Depolar (U) -- 0.7385 0.1450 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.06 0.27 0.16 -0.07 -0.33 -0.18 8 1 0.00 0.00 0.00 0.04 0.00 0.21 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.21 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.02 0.30 11 1 0.06 -0.28 -0.17 -0.06 0.27 0.16 -0.07 0.33 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.02 -0.30 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 0.03 0.31 15 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 -0.03 -0.31 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.7799 3396.7337 3403.5263 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5205 7.5726 7.6025 IR Inten -- 1.5707 12.6862 39.8921 Raman Activ -- 35.8556 91.9947 98.3302 Depolar (P) -- 0.7500 0.7500 0.6027 Depolar (U) -- 0.8571 0.8571 0.7521 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.19 0.07 0.31 0.17 -0.06 -0.31 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.33 0.00 0.03 -0.34 11 1 -0.07 0.33 0.19 -0.07 0.31 0.17 0.06 -0.31 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.33 0.00 0.03 -0.34 13 1 -0.07 0.32 -0.18 -0.07 0.32 -0.18 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.29 0.00 -0.03 -0.34 0.00 -0.03 -0.33 15 1 0.00 0.03 0.29 0.00 -0.03 -0.34 0.00 -0.03 -0.33 16 1 -0.07 -0.32 0.18 0.07 0.32 -0.18 0.06 0.30 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96124 480.04627 758.03670 X 1.00000 -0.00012 -0.00001 Y 0.00012 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18043 0.11426 Rotational constants (GHZ): 4.53497 3.75952 2.38081 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.4 (Joules/Mol) 95.30006 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.90 549.95 568.89 636.39 661.40 (Kelvin) 661.87 711.37 1235.57 1245.15 1255.15 1274.84 1411.91 1561.52 1590.87 1610.49 1627.28 1670.13 1672.93 1709.71 1724.16 1753.30 2008.84 2018.55 2039.51 2047.71 2277.42 2301.58 2404.74 2427.05 2427.36 2513.67 4749.91 4751.85 4757.24 4760.19 4772.94 4783.06 4862.66 4868.50 4887.14 4896.91 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157497 Thermal correction to Enthalpy= 0.158441 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450932 Sum of electronic and thermal Energies= -231.445305 Sum of electronic and thermal Enthalpies= -231.444361 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.555 74.534 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.053 15.594 8.931 Vibration 1 0.620 1.896 2.602 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.819 Vibration 5 0.818 1.339 0.767 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257820D-56 -56.588683 -130.300258 Total V=0 0.184782D+14 13.266660 30.547612 Vib (Bot) 0.647539D-69 -69.188734 -159.312947 Vib (Bot) 1 0.130086D+01 0.114231 0.263026 Vib (Bot) 2 0.472286D+00 -0.325795 -0.750171 Vib (Bot) 3 0.452288D+00 -0.344585 -0.793437 Vib (Bot) 4 0.390109D+00 -0.408814 -0.941328 Vib (Bot) 5 0.370095D+00 -0.431686 -0.993994 Vib (Bot) 6 0.369729D+00 -0.432117 -0.994985 Vib (Bot) 7 0.334049D+00 -0.476190 -1.096468 Vib (V=0) 0.464097D+01 0.666609 1.534923 Vib (V=0) 1 0.189364D+01 0.277298 0.638502 Vib (V=0) 2 0.118779D+01 0.074739 0.172094 Vib (V=0) 3 0.117421D+01 0.069747 0.160599 Vib (V=0) 4 0.113418D+01 0.054682 0.125911 Vib (V=0) 5 0.112207D+01 0.050020 0.115175 Vib (V=0) 6 0.112185D+01 0.049935 0.114981 Vib (V=0) 7 0.110132D+01 0.041914 0.096512 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136224D+06 5.134253 11.822055 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009661 0.000059873 -0.000083289 2 6 0.000193627 -0.000085255 0.000108966 3 6 -0.000135129 0.000093313 -0.000015823 4 6 0.000031220 0.000120169 0.000077368 5 6 -0.000064678 -0.000147293 -0.000061224 6 6 0.000031541 0.000071715 -0.000053516 7 1 0.000001067 0.000012218 0.000015666 8 1 -0.000036797 -0.000119162 -0.000010851 9 1 0.000019950 -0.000081908 0.000048789 10 1 0.000007717 0.000016891 0.000001167 11 1 0.000016821 0.000013756 0.000027302 12 1 -0.000032416 -0.000006993 -0.000036817 13 1 -0.000013330 0.000000938 -0.000017004 14 1 0.000013969 0.000039328 0.000016621 15 1 -0.000026322 0.000018911 -0.000005122 16 1 0.000002421 -0.000006501 -0.000012232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193627 RMS 0.000062555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161831 RMS 0.000038269 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 --- -0.07805 0.00295 0.00917 0.01564 0.01655 Eigenvalues --- 0.01702 0.03081 0.03118 0.03764 0.03994 Eigenvalues --- 0.04922 0.05000 0.05487 0.05885 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06917 0.07540 Eigenvalues --- 0.08528 0.08741 0.10158 0.13075 0.13186 Eigenvalues --- 0.14231 0.16305 0.22114 0.38529 0.38588 Eigenvalues --- 0.38940 0.39083 0.39270 0.39607 0.39767 Eigenvalues --- 0.39803 0.39881 0.40180 0.40259 0.47984 Eigenvalues --- 0.48459 0.57740 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 -0.55516 0.55511 -0.15013 -0.15012 0.15012 R10 D41 D21 D34 D6 1 0.15007 -0.11745 0.11735 -0.11734 0.11727 Angle between quadratic step and forces= 63.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069872 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61086 -0.00009 0.00000 -0.00031 -0.00031 2.61055 R2 4.04261 0.00001 0.00000 0.00138 0.00138 4.04398 R3 2.02943 0.00001 0.00000 0.00002 0.00002 2.02944 R4 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R5 2.61088 -0.00016 0.00000 -0.00033 -0.00033 2.61055 R6 2.03426 -0.00009 0.00000 -0.00021 -0.00021 2.03404 R7 4.04356 0.00001 0.00000 0.00042 0.00042 4.04398 R8 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R9 2.03012 -0.00003 0.00000 -0.00009 -0.00009 2.03003 R10 2.61077 -0.00012 0.00000 -0.00022 -0.00022 2.61055 R11 2.03010 -0.00002 0.00000 -0.00007 -0.00007 2.03003 R12 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R13 2.61086 -0.00009 0.00000 -0.00031 -0.00031 2.61055 R14 2.03425 -0.00009 0.00000 -0.00020 -0.00020 2.03404 R15 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R16 2.02941 0.00002 0.00000 0.00004 0.00004 2.02944 A1 1.80460 -0.00002 0.00000 -0.00018 -0.00018 1.80442 A2 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A3 2.07430 -0.00002 0.00000 0.00008 0.00008 2.07439 A4 1.76397 0.00002 0.00000 0.00009 0.00009 1.76406 A5 1.59532 0.00002 0.00000 -0.00019 -0.00019 1.59513 A6 2.00163 0.00000 0.00000 0.00003 0.00003 2.00165 A7 2.12302 0.00011 0.00000 0.00077 0.00077 2.12379 A8 2.04995 -0.00004 0.00000 -0.00005 -0.00006 2.04989 A9 2.05003 -0.00006 0.00000 -0.00013 -0.00013 2.04989 A10 1.80437 -0.00001 0.00000 0.00005 0.00005 1.80442 A11 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A12 2.07428 0.00000 0.00000 0.00010 0.00010 2.07439 A13 1.76355 0.00003 0.00000 0.00051 0.00051 1.76406 A14 1.59588 -0.00003 0.00000 -0.00075 -0.00075 1.59512 A15 2.00160 0.00001 0.00000 0.00006 0.00006 2.00165 A16 1.80447 -0.00002 0.00000 -0.00005 -0.00005 1.80442 A17 1.59562 -0.00002 0.00000 -0.00049 -0.00049 1.59512 A18 1.76386 0.00002 0.00000 0.00020 0.00020 1.76406 A19 2.07444 -0.00001 0.00000 -0.00005 -0.00005 2.07439 A20 2.08795 0.00001 0.00000 0.00015 0.00015 2.08810 A21 2.00158 0.00000 0.00000 0.00007 0.00007 2.00165 A22 2.12315 0.00011 0.00000 0.00064 0.00064 2.12379 A23 2.04997 -0.00004 0.00000 -0.00008 -0.00008 2.04989 A24 2.05010 -0.00006 0.00000 -0.00020 -0.00020 2.04989 A25 1.80461 -0.00002 0.00000 -0.00020 -0.00020 1.80442 A26 1.59546 0.00000 0.00000 -0.00033 -0.00033 1.59512 A27 1.76369 0.00004 0.00000 0.00037 0.00037 1.76406 A28 2.07426 0.00000 0.00000 0.00013 0.00013 2.07439 A29 2.08814 -0.00001 0.00000 -0.00004 -0.00004 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13074 -0.00002 0.00000 -0.00059 -0.00059 1.13015 D2 -1.63571 -0.00004 0.00000 -0.00229 -0.00229 -1.63801 D3 3.07253 -0.00001 0.00000 -0.00059 -0.00059 3.07194 D4 0.30608 -0.00003 0.00000 -0.00229 -0.00229 0.30379 D5 -0.60071 -0.00002 0.00000 -0.00029 -0.00029 -0.60100 D6 2.91602 -0.00005 0.00000 -0.00199 -0.00199 2.91403 D7 -0.00059 0.00001 0.00000 0.00059 0.00059 0.00000 D8 -2.09727 0.00001 0.00000 0.00058 0.00058 -2.09669 D9 2.17008 0.00001 0.00000 0.00062 0.00062 2.17070 D10 -2.17128 0.00000 0.00000 0.00058 0.00058 -2.17070 D11 2.01522 0.00000 0.00000 0.00058 0.00058 2.01580 D12 -0.00061 0.00000 0.00000 0.00061 0.00061 0.00000 D13 2.09610 -0.00001 0.00000 0.00059 0.00059 2.09669 D14 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D15 -2.01641 -0.00001 0.00000 0.00062 0.00062 -2.01580 D16 -1.13017 0.00001 0.00000 0.00002 0.00002 -1.13015 D17 -3.07133 -0.00001 0.00000 -0.00061 -0.00061 -3.07194 D18 0.60181 -0.00003 0.00000 -0.00081 -0.00081 0.60100 D19 1.63627 0.00004 0.00000 0.00174 0.00174 1.63801 D20 -0.30489 0.00001 0.00000 0.00110 0.00110 -0.30379 D21 -2.91494 0.00000 0.00000 0.00091 0.00091 -2.91404 D22 -0.00037 0.00000 0.00000 0.00036 0.00036 0.00000 D23 2.09653 -0.00001 0.00000 0.00016 0.00016 2.09669 D24 -2.17084 -0.00001 0.00000 0.00014 0.00014 -2.17070 D25 2.17018 0.00001 0.00000 0.00052 0.00052 2.17070 D26 -2.01611 -0.00001 0.00000 0.00031 0.00031 -2.01580 D27 -0.00030 -0.00001 0.00000 0.00029 0.00029 0.00000 D28 -2.09716 0.00001 0.00000 0.00047 0.00047 -2.09669 D29 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D30 2.01555 0.00000 0.00000 0.00024 0.00024 2.01580 D31 1.13041 -0.00002 0.00000 -0.00026 -0.00026 1.13015 D32 -1.63670 -0.00003 0.00000 -0.00130 -0.00130 -1.63800 D33 -0.60137 0.00001 0.00000 0.00037 0.00037 -0.60100 D34 2.91470 0.00001 0.00000 -0.00067 -0.00067 2.91404 D35 3.07193 -0.00001 0.00000 0.00002 0.00002 3.07194 D36 0.30481 -0.00002 0.00000 -0.00102 -0.00102 0.30379 D37 -1.13003 0.00002 0.00000 -0.00012 -0.00012 -1.13015 D38 0.60159 0.00000 0.00000 -0.00059 -0.00059 0.60100 D39 -3.07152 -0.00001 0.00000 -0.00042 -0.00042 -3.07194 D40 1.63706 0.00003 0.00000 0.00094 0.00094 1.63801 D41 -2.91451 0.00002 0.00000 0.00047 0.00047 -2.91404 D42 -0.30443 0.00000 0.00000 0.00064 0.00064 -0.30379 Item Value Threshold Converged? 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0003122,-0.00012017,-0.00007737,0.00006468,0.00014729,0.00006122,-0.00 003154,-0.00007171,0.00005352,-0.00000107,-0.00001222,-0.00001567,0.00 003680,0.00011916,0.00001085,-0.00001995,0.00008191,-0.00004879,-0.000 00772,-0.00001689,-0.00000117,-0.00001682,-0.00001376,-0.00002730,0.00 003242,0.00000699,0.00003682,0.00001333,-0.00000094,0.00001700,-0.0000 1397,-0.00003933,-0.00001662,0.00002632,-0.00001891,0.00000512,-0.0000 0242,0.00000650,0.00001223|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:25:04 2013.