Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1984. 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. 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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 26-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transitio n state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooto n_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.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; ---------------------------------------------------------------------- JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKe ywor ds_HF321G ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.15458 2.79384 -0.14207 C 1.14757 1.54736 0.33176 C 0.60762 0.34516 -0.39337 C -0.51297 -0.07913 0.58684 C -0.35118 0.9799 1.64274 C -1.28044 1.87188 1.98789 H 1.55373 3.6245 0.43405 H 0.76405 3.03161 -1.1299 H 1.54887 1.3584 1.32947 H 0.23071 0.5822 -1.397 H 1.35542 -0.45155 -0.51754 H -1.50895 -0.07647 0.12471 H -0.34654 -1.09595 0.97119 H 0.61912 1.00638 2.14273 H -1.10105 2.61933 2.75624 H -2.26156 1.88603 1.51667 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52667 -0.08431 0.59882 C -0.36487 0.97471 1.65472 C -1.29413 1.86669 1.99987 C 1.14089 2.78865 -0.13009 C 1.13388 1.54217 0.34374 C 0.59393 0.33997 -0.38139 H -0.36024 -1.10114 0.98317 H -1.52264 -0.08166 0.13669 H 0.60543 1.00119 2.15471 H -2.27525 1.88084 1.52865 H -1.11475 2.61415 2.76822 H 0.75036 3.02642 -1.11792 H 1.54003 3.61932 0.44603 H 1.53518 1.35321 1.34145 H 1.34172 -0.45673 -0.50556 H 0.21701 0.57702 -1.38502 Iteration 1 RMS(Cart)= 0.09414945 RMS(Int)= 0.90978159 Iteration 2 RMS(Cart)= 0.05295260 RMS(Int)= 0.90412845 Iteration 3 RMS(Cart)= 0.04844773 RMS(Int)= 0.90233094 Iteration 4 RMS(Cart)= 0.04408524 RMS(Int)= 0.90316772 Iteration 5 RMS(Cart)= 0.03917229 RMS(Int)= 0.90597074 Iteration 6 RMS(Cart)= 0.03515123 RMS(Int)= 0.91013329 Iteration 7 RMS(Cart)= 0.03333552 RMS(Int)= 0.91347688 Iteration 8 RMS(Cart)= 0.01775408 RMS(Int)= 0.91573728 Iteration 9 RMS(Cart)= 0.00219746 RMS(Int)= 0.91663952 Iteration 10 RMS(Cart)= 0.00094189 RMS(Int)= 0.91698659 Iteration 11 RMS(Cart)= 0.00046748 RMS(Int)= 0.91712552 Iteration 12 RMS(Cart)= 0.00026183 RMS(Int)= 0.91718492 Iteration 13 RMS(Cart)= 0.00015791 RMS(Int)= 0.91721244 Iteration 14 RMS(Cart)= 0.00009845 RMS(Int)= 0.91722632 Iteration 15 RMS(Cart)= 0.00006219 RMS(Int)= 0.91723387 Iteration 16 RMS(Cart)= 0.00003947 RMS(Int)= 0.91723822 Iteration 17 RMS(Cart)= 0.00002510 RMS(Int)= 0.91724083 Iteration 18 RMS(Cart)= 0.00001598 RMS(Int)= 0.91724243 Iteration 19 RMS(Cart)= 0.00001017 RMS(Int)= 0.91724343 Iteration 20 RMS(Cart)= 0.00000648 RMS(Int)= 0.91724406 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724446 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.91724471 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724487 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724498 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724504 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724508 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91724511 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91724513 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724514 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724514 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724515 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6751 0.1613 0.1551 0.9615 2 6.3569 4.6776 -1.7157 -1.6793 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1556 0.9648 6 2.0633 2.0633 0.0000 0.0000 7 2.9255 4.6048 1.7157 1.6793 0.9788 8 2.0749 2.0659 -0.0089 -0.0089 9 2.0781 2.0660 -0.0122 -0.0122 1.0000 10 2.8425 2.6869 -0.1613 -0.1556 0.9648 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0781 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6751 0.1613 0.1551 0.9615 14 2.0633 2.0633 0.0000 0.0000 15 2.0538 2.0660 0.0122 0.0122 1.0000 16 2.0570 2.0659 0.0089 0.0089 17 1.0645 1.3996 0.3404 0.3351 0.9843 18 2.1270 2.1216 -0.0781 -0.0054 0.0693 19 2.1232 2.0947 -0.0752 -0.0286 0.3799 20 1.7109 1.7311 0.1168 0.0202 0.1730 21 1.9550 1.8684 0.0079 -0.0866 22 2.0329 2.0221 -0.0857 -0.0108 0.1263 23 2.1867 2.1878 0.0000 0.0012 24 2.0766 2.0484 -0.0284 -0.0282 0.9939 25 2.0198 2.0469 0.0284 0.0271 0.9548 26 1.7453 1.4141 -0.3404 -0.3313 0.9731 27 1.9729 2.0675 0.0752 0.0947 1.2593 28 1.9707 2.0942 0.0781 0.1234 1.5796 29 1.9708 2.0451 -0.0079 0.0743 30 1.9446 1.8975 -0.1168 -0.0471 0.4028 31 1.8615 1.8988 0.0857 0.0373 0.4348 32 1.7453 1.4141 -0.3404 -0.3313 0.9731 33 1.9708 2.0451 -0.0079 0.0743 34 1.9446 1.8975 -0.1168 -0.0471 0.4028 35 1.9729 2.0675 0.0752 0.0947 1.2593 36 1.9707 2.0942 0.0781 0.1234 1.5796 37 1.8615 1.8988 0.0857 0.0373 0.4348 38 2.1867 2.1878 0.0000 0.0012 39 2.0198 2.0469 0.0284 0.0271 0.9548 40 2.0766 2.0484 -0.0284 -0.0282 0.9939 41 1.0645 1.3996 0.3404 0.3351 0.9843 42 1.7109 1.7311 0.1168 0.0202 0.1730 43 1.9550 1.8684 0.0079 -0.0866 44 2.1270 2.1216 -0.0781 -0.0054 0.0693 45 2.1232 2.0947 -0.0752 -0.0286 0.3799 46 2.0329 2.0221 -0.0857 -0.0108 0.1263 47 1.7205 1.8933 0.1746 0.1727 0.9892 48 -1.4067 -1.2438 0.1744 0.1629 0.9342 49 3.1340 -2.7351 -2.6396 -5.8691 2.2234 50 0.0068 0.4111 0.5018 0.4043 0.8058 51 -0.0125 0.0763 -0.0088 0.0888 52 -3.1398 -3.0608 3.1326 0.0790 0.0252 53 0.0000 0.0000 0.0000 0.0000 54 2.1312 2.1061 -0.0219 -0.0251 1.1444 55 -2.0076 -2.0691 -0.0469 -0.0615 1.3131 56 -2.1311 -2.1061 0.0219 0.0251 1.1444 57 0.0000 0.0000 0.0000 0.0000 58 2.1444 2.1080 -0.0249 -0.0365 1.4613 59 2.0076 2.0691 0.0469 0.0615 1.3131 60 -2.1444 -2.1080 0.0249 0.0365 1.4613 61 0.0000 0.0000 0.0000 0.0000 62 -2.0697 -1.9004 0.1746 0.1694 0.9701 63 0.0301 0.1264 -0.0088 0.0963 64 2.1453 2.5241 -2.6396 0.3788 -0.1435 65 1.0579 1.2367 0.1744 0.1788 1.0252 66 -3.1254 -3.0197 3.1326 0.1057 0.0337 67 -1.0102 -0.6221 0.5017 0.3882 0.7737 68 0.0000 0.0000 0.0000 0.0000 69 2.1013 2.0502 -0.0469 -0.0512 1.0916 70 -2.0873 -2.0723 -0.0219 0.0150 -0.6867 71 -2.1013 -2.0502 0.0469 0.0512 1.0916 72 0.0000 0.0000 0.0000 0.0000 73 2.0946 2.1608 0.0249 0.0662 2.6539 74 2.0873 2.0723 0.0219 -0.0150 -0.6867 75 -2.0945 -2.1608 -0.0249 -0.0662 2.6540 76 0.0000 0.0000 0.0000 0.0000 77 2.0698 1.9004 -0.1746 -0.1694 0.9701 78 -1.0579 -1.2367 -0.1744 -0.1788 1.0252 79 -0.0301 -0.1264 0.0088 -0.0963 80 3.1255 3.0198 -3.1326 -0.1057 0.0337 81 -2.1453 -2.5241 2.6396 -0.3788 -0.1435 82 1.0103 0.6221 -0.5018 -0.3882 0.7737 83 -1.7205 -1.8933 -0.1746 -0.1727 0.9892 84 -3.1340 2.7351 2.6396 5.8691 2.2234 85 0.0125 -0.0763 0.0088 -0.0888 86 1.4067 1.2438 -0.1744 -0.1629 0.9342 87 -0.0068 -0.4111 -0.5017 -0.4043 0.8058 88 3.1398 3.0608 -3.1326 -0.0790 0.0252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4753 3.3639 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,8) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4367 1.5481 3.3639 estimate D2E/DX2 ! ! R8 R(3,10) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(3,11) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,12) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(6,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.189 60.9895 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5588 121.869 112.9146 estimate D2E/DX2 ! ! A3 A(2,1,8) 120.0154 121.6515 113.0371 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1869 98.0288 111.4174 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.0491 112.0104 112.9205 estimate D2E/DX2 ! ! A6 A(7,1,8) 115.8587 116.4789 106.6559 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3536 125.2858 125.2858 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.3646 118.9809 115.7286 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.2813 115.7286 118.9809 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0197 100.0 60.9891 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.4611 113.0371 121.6515 estimate D2E/DX2 ! ! A12 A(2,3,11) 119.9869 112.9147 121.869 estimate D2E/DX2 ! ! A13 A(4,3,10) 117.1778 112.9205 112.0108 estimate D2E/DX2 ! ! A14 A(4,3,11) 108.721 111.4174 98.0286 estimate D2E/DX2 ! ! A15 A(10,3,11) 108.7914 106.6559 116.4789 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0199 100.0 60.9895 estimate D2E/DX2 ! ! A17 A(3,4,12) 117.1776 112.9205 112.0104 estimate D2E/DX2 ! ! A18 A(3,4,13) 108.7211 111.4174 98.0288 estimate D2E/DX2 ! ! A19 A(5,4,12) 118.4611 113.0371 121.6515 estimate D2E/DX2 ! ! A20 A(5,4,13) 119.9868 112.9146 121.869 estimate D2E/DX2 ! ! A21 A(12,4,13) 108.7913 106.6559 116.4789 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3536 125.2858 125.2858 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.2813 115.7286 118.9809 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.3646 118.9809 115.7286 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1889 60.9891 100.0 estimate D2E/DX2 ! ! A26 A(1,6,15) 99.1868 98.0286 111.4174 estimate D2E/DX2 ! ! A27 A(1,6,16) 107.0492 112.0108 112.9205 estimate D2E/DX2 ! ! A28 A(5,6,15) 121.5588 121.869 112.9147 estimate D2E/DX2 ! ! A29 A(5,6,16) 120.0153 121.6515 113.0371 estimate D2E/DX2 ! ! A30 A(15,6,16) 115.8587 116.4789 106.6559 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4762 98.5797 118.5884 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -71.2628 -80.5974 -60.6124 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.7091 179.5641 -122.9156 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 23.5519 0.387 57.8836 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 4.3698 -0.7188 -1.7239 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -175.3692 -179.896 179.0753 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 -0.0001 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) 120.6689 122.1059 119.5944 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -118.5522 -115.0265 -120.3967 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6688 -122.1059 -119.5944 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 0.0001 0.0001 0.0 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 120.779 122.8677 120.0089 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 118.5523 115.0266 120.3967 estimate D2E/DX2 ! ! D14 D(8,1,6,15) -120.7789 -122.8675 -120.0089 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 0.0001 0.0002 0.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.8827 -118.5878 -98.58 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 7.242 1.7245 0.7187 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 144.6199 122.9162 -179.5639 estimate D2E/DX2 ! ! D19 D(9,2,3,4) 70.8565 60.6132 80.597 estimate D2E/DX2 ! ! D20 D(9,2,3,10) -173.0187 -179.0746 179.8957 estimate D2E/DX2 ! ! D21 D(9,2,3,11) -35.6409 -57.8829 -0.3869 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 -0.0001 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 117.4656 120.3967 115.0266 estimate D2E/DX2 ! ! D24 D(2,3,4,13) -118.7321 -119.5944 -122.1059 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -117.4655 -120.3967 -115.0265 estimate D2E/DX2 ! ! D26 D(10,3,4,12) 0.0001 0.0 0.0002 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 123.8024 120.0089 122.8677 estimate D2E/DX2 ! ! D28 D(11,3,4,5) 118.7321 119.5944 122.1059 estimate D2E/DX2 ! ! D29 D(11,3,4,12) -123.8022 -120.0089 -122.8675 estimate D2E/DX2 ! ! D30 D(11,3,4,13) 0.0 0.0 0.0001 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.8829 118.5884 98.5797 estimate D2E/DX2 ! ! D32 D(3,4,5,14) -70.8564 -60.6124 -80.5974 estimate D2E/DX2 ! ! D33 D(12,4,5,6) -7.2418 -1.7239 -0.7188 estimate D2E/DX2 ! ! D34 D(12,4,5,14) 173.019 179.0753 -179.896 estimate D2E/DX2 ! ! D35 D(13,4,5,6) -144.6196 -122.9156 179.5641 estimate D2E/DX2 ! ! D36 D(13,4,5,14) 35.6412 57.8836 0.387 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4761 -98.58 -118.5878 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 156.7095 -179.5639 122.9162 estimate D2E/DX2 ! ! D39 D(4,5,6,16) -4.3696 0.7187 1.7245 estimate D2E/DX2 ! ! D40 D(14,5,6,1) 71.263 80.597 60.6132 estimate D2E/DX2 ! ! D41 D(14,5,6,15) -23.5515 -0.3869 -57.8829 estimate D2E/DX2 ! ! D42 D(14,5,6,16) 175.3695 179.8957 -179.0746 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774646 2.797658 0.126978 2 6 0 1.118553 1.437029 0.312142 3 6 0 0.964532 0.409983 -0.659030 4 6 0 -0.799327 -0.257859 0.883852 5 6 0 -0.323991 0.890845 1.573964 6 6 0 -1.017108 2.119253 1.694262 7 1 0 1.235931 3.590504 0.721844 8 1 0 0.287333 3.117586 -0.797868 9 1 0 1.532330 1.151361 1.281348 10 1 0 0.662383 0.691249 -1.671335 11 1 0 1.699491 -0.396920 -0.722268 12 1 0 -1.824379 -0.250304 0.503882 13 1 0 -0.572373 -1.257105 1.264976 14 1 0 0.657949 0.820300 2.046186 15 1 0 -0.808519 2.816424 2.510166 16 1 0 -1.968455 2.263484 1.175317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415581 0.000000 3 C 2.520884 1.421872 0.000000 4 C 3.519436 2.622548 2.436738 0.000000 5 C 2.633763 1.992848 2.622552 1.421872 0.000000 6 C 2.475277 2.633767 3.519443 2.520884 1.415581 7 H 1.093278 2.195243 3.477957 4.356423 3.232279 8 H 1.093237 2.178835 2.794456 3.924620 3.310238 9 H 2.148708 1.091868 2.153393 2.753275 1.897213 10 H 2.771911 2.167594 1.093237 3.092957 3.397755 11 H 3.432474 2.184230 1.093278 2.973726 3.320466 12 H 4.023315 3.397750 3.092954 1.093237 2.167594 13 H 4.421606 3.320463 2.973728 1.093278 2.184229 14 H 2.758065 1.897213 2.753279 2.153393 1.091868 15 H 2.861180 3.232282 4.356428 3.477959 2.195244 16 H 2.984788 3.310244 3.924628 2.794455 2.178834 6 7 8 9 10 6 C 0.000000 7 H 2.861182 0.000000 8 H 2.984786 1.852840 0.000000 9 H 2.758069 2.519983 3.120768 0.000000 10 H 4.023323 3.802887 2.605901 3.112370 0.000000 11 H 4.421611 4.266134 3.788357 2.537635 1.777761 12 H 2.771912 4.915772 4.182890 3.719760 3.435415 13 H 3.432472 5.202333 4.912468 3.198554 3.733983 14 H 2.148708 3.124416 3.674714 1.207940 3.719763 15 H 1.093278 2.824371 3.497811 3.124420 4.915778 16 H 1.093237 3.497815 3.116333 3.674718 4.182901 11 12 13 14 15 11 H 0.000000 12 H 3.733979 0.000000 13 H 3.138538 1.777761 0.000000 14 H 3.198557 3.112371 2.537635 0.000000 15 H 5.202338 3.802890 4.266134 2.519983 0.000000 16 H 4.912474 2.605900 3.788354 3.120767 1.852840 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 -1.237610 1.255957 0.189765 2 6 0 -0.996424 -0.001163 -0.414675 3 6 0 -1.218397 -1.264840 0.198161 4 6 0 1.218341 -1.264889 0.198162 5 6 0 0.996424 -0.001203 -0.414675 6 6 0 1.237666 1.255907 0.189764 7 1 0 -1.412140 2.154349 -0.408304 8 1 0 -1.558136 1.308356 1.233645 9 1 0 -0.603970 -0.001109 -1.433575 10 1 0 -1.717738 -1.291881 1.170321 11 1 0 -1.569313 -2.108884 -0.401592 12 1 0 1.717677 -1.291953 1.170324 13 1 0 1.569225 -2.108946 -0.401591 14 1 0 0.603970 -0.001131 -1.433575 15 1 0 1.412230 2.154293 -0.408304 16 1 0 1.558197 1.308292 1.233643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2846186 3.7901378 2.3165051 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 226.5298899932 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= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724232. 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) = -231.411345023 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0025 ********************************************************************** 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 -- -11.17940 -11.17858 -11.17844 -11.17776 -11.17579 Alpha occ. eigenvalues -- -11.17492 -1.10930 -1.01575 -0.92387 -0.87925 Alpha occ. eigenvalues -- -0.82571 -0.71032 -0.66475 -0.60733 -0.60326 Alpha occ. eigenvalues -- -0.56701 -0.54277 -0.53081 -0.51106 -0.48720 Alpha occ. eigenvalues -- -0.44000 -0.26580 -0.25406 Alpha virt. eigenvalues -- 0.09314 0.11016 0.23611 0.29122 0.30396 Alpha virt. eigenvalues -- 0.31685 0.34753 0.34789 0.35537 0.35720 Alpha virt. eigenvalues -- 0.36966 0.39227 0.48992 0.50360 0.54012 Alpha virt. eigenvalues -- 0.58130 0.62255 0.83011 0.86548 0.94703 Alpha virt. eigenvalues -- 0.97196 0.97882 1.02560 1.02867 1.03975 Alpha virt. eigenvalues -- 1.05831 1.05926 1.10872 1.15471 1.21394 Alpha virt. eigenvalues -- 1.21425 1.25347 1.27520 1.30761 1.30990 Alpha virt. eigenvalues -- 1.34695 1.34785 1.35598 1.36001 1.37082 Alpha virt. eigenvalues -- 1.43273 1.45624 1.59820 1.62247 1.67279 Alpha virt. eigenvalues -- 1.77105 1.82378 2.06219 2.11019 2.31766 Alpha virt. eigenvalues -- 2.95085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271479 0.495545 -0.070691 -0.003619 -0.056319 -0.005842 2 C 0.495545 5.861705 0.432480 -0.054436 -0.506709 -0.056319 3 C -0.070691 0.432480 5.249201 0.074921 -0.054435 -0.003619 4 C -0.003619 -0.054436 0.074921 5.249203 0.432480 -0.070691 5 C -0.056319 -0.506709 -0.054435 0.432480 5.861705 0.495545 6 C -0.005842 -0.056319 -0.003619 -0.070691 0.495545 5.271478 7 H 0.389419 -0.047059 0.001757 -0.000027 0.000843 -0.000666 8 H 0.393141 -0.051649 0.000592 0.000133 0.000987 -0.000914 9 H -0.045456 0.423716 -0.045109 0.003004 -0.054356 0.001735 10 H -0.000226 -0.052841 0.391250 -0.000160 0.001133 0.000104 11 H 0.002010 -0.047769 0.387872 -0.001748 0.000581 -0.000011 12 H 0.000104 0.001133 -0.000160 0.391250 -0.052841 -0.000226 13 H -0.000011 0.000581 -0.001748 0.387872 -0.047769 0.002010 14 H 0.001735 -0.054356 0.003004 -0.045109 0.423717 -0.045455 15 H -0.000666 0.000843 -0.000027 0.001757 -0.047059 0.389419 16 H -0.000914 0.000987 0.000133 0.000592 -0.051649 0.393141 7 8 9 10 11 12 1 C 0.389419 0.393141 -0.045456 -0.000226 0.002010 0.000104 2 C -0.047059 -0.051649 0.423716 -0.052841 -0.047769 0.001133 3 C 0.001757 0.000592 -0.045109 0.391250 0.387872 -0.000160 4 C -0.000027 0.000133 0.003004 -0.000160 -0.001748 0.391250 5 C 0.000843 0.000987 -0.054356 0.001133 0.000581 -0.052841 6 C -0.000666 -0.000914 0.001735 0.000104 -0.000011 -0.000226 7 H 0.463165 -0.022380 -0.000758 0.000027 -0.000049 0.000001 8 H -0.022380 0.466336 0.001980 0.001589 -0.000010 -0.000015 9 H -0.000758 0.001980 0.505346 0.002256 -0.002141 -0.000117 10 H 0.000027 0.001589 0.002256 0.486138 -0.032469 -0.000137 11 H -0.000049 -0.000010 -0.002141 -0.032469 0.482604 0.000011 12 H 0.000001 -0.000015 -0.000117 -0.000137 0.000011 0.486138 13 H 0.000000 0.000001 0.000156 0.000011 -0.000108 -0.032469 14 H 0.000117 -0.000097 -0.030570 -0.000117 0.000156 0.002256 15 H -0.000069 0.000005 0.000117 0.000001 0.000000 0.000027 16 H 0.000005 -0.000165 -0.000097 -0.000015 0.000001 0.001589 13 14 15 16 1 C -0.000011 0.001735 -0.000666 -0.000914 2 C 0.000581 -0.054356 0.000843 0.000987 3 C -0.001748 0.003004 -0.000027 0.000133 4 C 0.387872 -0.045109 0.001757 0.000592 5 C -0.047769 0.423717 -0.047059 -0.051649 6 C 0.002010 -0.045455 0.389419 0.393141 7 H 0.000000 0.000117 -0.000069 0.000005 8 H 0.000001 -0.000097 0.000005 -0.000165 9 H 0.000156 -0.030570 0.000117 -0.000097 10 H 0.000011 -0.000117 0.000001 -0.000015 11 H -0.000108 0.000156 0.000000 0.000001 12 H -0.032469 0.002256 0.000027 0.001589 13 H 0.482604 -0.002141 -0.000049 -0.000010 14 H -0.002141 0.505346 -0.000758 0.001980 15 H -0.000049 -0.000758 0.463165 -0.022380 16 H -0.000010 0.001980 -0.022380 0.466336 Mulliken charges: 1 1 C -0.369687 2 C -0.345853 3 C -0.365420 4 C -0.365421 5 C -0.345852 6 C -0.369687 7 H 0.215674 8 H 0.210465 9 H 0.240294 10 H 0.203456 11 H 0.211071 12 H 0.203456 13 H 0.211071 14 H 0.240294 15 H 0.215674 16 H 0.210465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056451 2 C -0.105558 3 C 0.049107 4 C 0.049106 5 C -0.105558 6 C 0.056452 Electronic spatial extent (au): = 605.0751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3679 Z= -0.3802 Tot= 0.5290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7650 YY= -37.1206 ZZ= -37.0624 XY= 0.0001 XZ= 0.0000 YZ= 0.3766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7823 YY= 1.8620 ZZ= 1.9203 XY= 0.0001 XZ= 0.0000 YZ= 0.3766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 3.5552 ZZZ= 0.1499 XYY= 0.0002 XXY= -3.0392 XXZ= 6.6266 XZZ= 0.0000 YZZ= 0.9688 YYZ= -3.3301 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.9679 YYYY= -336.4953 ZZZZ= -91.4468 XXXY= 0.0020 XXXZ= 0.0000 YYYX= -0.0006 YYYZ= 0.1055 ZZZX= 0.0000 ZZZY= 1.5585 XXYY= -106.2322 XXZZ= -77.3180 YYZZ= -72.6305 XXYZ= 0.0039 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.265298899932D+02 E-N=-9.907046227323D+02 KE= 2.308284996604D+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 0.025258835 -0.047405077 -0.011677165 2 6 0.103430500 0.073238044 -0.109131065 3 6 0.008248890 0.025316934 0.006835123 4 6 -0.004175678 0.020612467 0.017702934 5 6 -0.134054720 -0.016679807 0.098602121 6 6 0.006894628 -0.054358328 0.004386214 7 1 -0.014013660 -0.014377488 0.001618971 8 1 0.004957525 -0.006474813 0.012064462 9 1 0.043916052 0.024013407 -0.060024922 10 1 -0.009711936 -0.000015962 0.015300712 11 1 -0.016571832 0.000800539 0.017729622 12 1 0.014497495 0.009150419 -0.005875558 13 1 0.016729094 0.013408969 -0.011399384 14 1 -0.066656186 -0.017852072 0.036694819 15 1 0.007860521 -0.006095503 -0.017514809 16 1 0.013390472 -0.003281727 0.004687926 ------------------------------------------------------------------- Cartesian Forces: Max 0.134054720 RMS 0.040513699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112894778 RMS 0.036754942 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 --- 0.00732 0.01764 0.01841 0.01841 0.03173 Eigenvalues --- 0.03227 0.03672 0.03857 0.04860 0.04876 Eigenvalues --- 0.05069 0.05096 0.05180 0.05972 0.07411 Eigenvalues --- 0.07466 0.07727 0.08234 0.08391 0.08835 Eigenvalues --- 0.08842 0.10064 0.10232 0.12576 0.15996 Eigenvalues --- 0.16000 0.17475 0.21943 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38109 0.40745 Eigenvalues --- 0.41719 0.428831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D26 D15 D27 D29 D14 1 0.23035 0.22309 0.22216 0.22216 0.22134 D12 D11 D30 D25 D23 1 0.22134 0.21959 0.21397 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05477 -0.05477 0.01907 0.05096 2 R2 -0.58247 0.58247 0.00000 0.01764 3 R3 0.00412 -0.00412 0.03456 0.01841 4 R4 0.00303 -0.00303 -0.00069 0.01841 5 R5 -0.05476 0.05476 -0.06986 0.03173 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58247 -0.58247 0.00000 0.03672 8 R8 -0.00303 0.00303 0.07081 0.03857 9 R9 -0.00412 0.00412 0.00211 0.04860 10 R10 -0.05476 0.05476 0.00000 0.04876 11 R11 -0.00303 0.00303 0.00000 0.05069 12 R12 -0.00412 0.00412 0.00000 0.00732 13 R13 0.05477 -0.05477 0.00612 0.05180 14 R14 0.00000 0.00000 -0.00148 0.05972 15 R15 0.00412 -0.00412 0.00000 0.07411 16 R16 0.00303 -0.00303 -0.01035 0.07466 17 A1 0.11364 -0.11364 -0.01316 0.07727 18 A2 -0.01400 0.01400 0.00000 0.08234 19 A3 -0.01327 0.01327 0.00076 0.08391 20 A4 0.03511 -0.03511 0.00000 0.08835 21 A5 -0.00571 0.00571 0.00069 0.08842 22 A6 -0.01877 0.01877 0.00000 0.10064 23 A7 0.00038 -0.00038 -0.08361 0.10232 24 A8 -0.00977 0.00977 0.00000 0.12576 25 A9 0.00940 -0.00940 0.00089 0.15996 26 A10 -0.11334 0.11334 0.00000 0.16000 27 A11 0.03441 -0.03441 0.00000 0.17475 28 A12 0.03649 -0.03649 0.06570 0.21943 29 A13 0.00306 -0.00306 -0.00164 0.34434 30 A14 -0.03827 0.03827 -0.00721 0.34437 31 A15 0.03172 -0.03172 -0.00998 0.34437 32 A16 -0.11334 0.11334 -0.00689 0.34437 33 A17 0.00306 -0.00306 -0.00101 0.34440 34 A18 -0.03827 0.03827 -0.00867 0.34441 35 A19 0.03441 -0.03441 -0.00497 0.34441 36 A20 0.03649 -0.03649 -0.00815 0.34441 37 A21 0.03172 -0.03172 -0.02146 0.34598 38 A22 0.00038 -0.00038 -0.02146 0.34598 39 A23 0.00940 -0.00940 0.00000 0.38109 40 A24 -0.00977 0.00977 0.00000 0.40745 41 A25 0.11364 -0.11364 -0.01922 0.41719 42 A26 0.03511 -0.03511 -0.07243 0.42883 43 A27 -0.00572 0.00572 0.000001000.00000 44 A28 -0.01400 0.01400 0.000001000.00000 45 A29 -0.01327 0.01327 0.000001000.00000 46 A30 -0.01877 0.01877 0.000001000.00000 47 D1 0.05545 -0.05545 0.000001000.00000 48 D2 0.05514 -0.05514 0.000001000.00000 49 D3 0.16697 -0.16697 0.000001000.00000 50 D4 0.16666 -0.16666 0.000001000.00000 51 D5 -0.00114 0.00114 0.000001000.00000 52 D6 -0.00145 0.00145 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00823 0.00823 0.000001000.00000 55 D9 -0.01526 0.01526 0.000001000.00000 56 D10 0.00823 -0.00823 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00703 0.00703 0.000001000.00000 59 D13 0.01526 -0.01526 0.000001000.00000 60 D14 0.00703 -0.00703 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05565 -0.05565 0.000001000.00000 63 D17 0.00259 -0.00259 0.000001000.00000 64 D18 0.16252 -0.16252 0.000001000.00000 65 D19 0.05592 -0.05592 0.000001000.00000 66 D20 0.00286 -0.00286 0.000001000.00000 67 D21 0.16279 -0.16279 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01720 0.01720 0.000001000.00000 70 D24 -0.00433 0.00433 0.000001000.00000 71 D25 0.01720 -0.01720 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01286 -0.01286 0.000001000.00000 74 D28 0.00433 -0.00433 0.000001000.00000 75 D29 -0.01286 0.01286 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05565 0.05565 0.000001000.00000 78 D32 -0.05592 0.05592 0.000001000.00000 79 D33 -0.00259 0.00259 0.000001000.00000 80 D34 -0.00286 0.00286 0.000001000.00000 81 D35 -0.16252 0.16252 0.000001000.00000 82 D36 -0.16279 0.16279 0.000001000.00000 83 D37 -0.05545 0.05545 0.000001000.00000 84 D38 -0.16697 0.16697 0.000001000.00000 85 D39 0.00114 -0.00114 0.000001000.00000 86 D40 -0.05514 0.05514 0.000001000.00000 87 D41 -0.16665 0.16665 0.000001000.00000 88 D42 0.00146 -0.00146 0.000001000.00000 RFO step: Lambda0=5.731180562D-02 Lambda=-1.26801624D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03524328 RMS(Int)= 0.00317725 Iteration 2 RMS(Cart)= 0.00446058 RMS(Int)= 0.00025473 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67506 -0.08904 0.00000 0.00965 0.00965 2.68471 R2 4.67760 0.11289 0.00000 -0.16181 -0.16189 4.51571 R3 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 R4 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R5 2.68695 -0.05789 0.00000 -0.02456 -0.02457 2.66238 R6 2.06333 -0.04292 0.00000 -0.00511 -0.00511 2.05822 R7 4.60477 0.08813 0.00000 0.23022 0.23030 4.83506 R8 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R9 2.06600 -0.01276 0.00000 -0.00293 -0.00293 2.06307 R10 2.68695 -0.05789 0.00000 -0.02456 -0.02457 2.66238 R11 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R12 2.06600 -0.01276 0.00000 -0.00293 -0.00293 2.06307 R13 2.67506 -0.08904 0.00000 0.00965 0.00965 2.68471 R14 2.06333 -0.04292 0.00000 -0.00511 -0.00511 2.05822 R15 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 R16 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 A1 1.39956 0.04234 0.00000 0.04987 0.04977 1.44933 A2 2.12160 -0.00342 0.00000 -0.00580 -0.00694 2.11466 A3 2.09466 -0.00629 0.00000 -0.00564 -0.00583 2.08883 A4 1.73114 0.01528 0.00000 0.01578 0.01611 1.74725 A5 1.86836 -0.05305 0.00000 -0.01401 -0.01402 1.85433 A6 2.02212 0.00758 0.00000 -0.00531 -0.00557 2.01655 A7 2.18783 0.06040 0.00000 0.00842 0.00844 2.19627 A8 2.04840 -0.03100 0.00000 -0.00765 -0.00766 2.04074 A9 2.04695 -0.02949 0.00000 -0.00080 -0.00082 2.04612 A10 1.41406 0.04903 0.00000 -0.02639 -0.02645 1.38761 A11 2.06754 -0.01341 0.00000 0.00889 0.00842 2.07595 A12 2.09417 -0.00991 0.00000 0.01054 0.01008 2.10425 A13 2.04514 -0.05671 0.00000 -0.01216 -0.01201 2.03313 A14 1.89754 0.01094 0.00000 -0.01071 -0.01060 1.88694 A15 1.89877 0.01841 0.00000 0.01418 0.01384 1.91261 A16 1.41406 0.04903 0.00000 -0.02639 -0.02645 1.38761 A17 2.04514 -0.05671 0.00000 -0.01216 -0.01201 2.03313 A18 1.89754 0.01094 0.00000 -0.01071 -0.01060 1.88694 A19 2.06754 -0.01341 0.00000 0.00889 0.00842 2.07595 A20 2.09416 -0.00991 0.00000 0.01054 0.01008 2.10425 A21 1.89877 0.01841 0.00000 0.01418 0.01384 1.91261 A22 2.18783 0.06040 0.00000 0.00842 0.00844 2.19627 A23 2.04695 -0.02949 0.00000 -0.00080 -0.00082 2.04612 A24 2.04840 -0.03100 0.00000 -0.00765 -0.00766 2.04074 A25 1.39956 0.04234 0.00000 0.04987 0.04977 1.44933 A26 1.73114 0.01528 0.00000 0.01578 0.01611 1.74725 A27 1.86836 -0.05305 0.00000 -0.01401 -0.01403 1.85434 A28 2.12160 -0.00342 0.00000 -0.00580 -0.00694 2.11466 A29 2.09466 -0.00629 0.00000 -0.00564 -0.00583 2.08883 A30 2.02212 0.00758 0.00000 -0.00531 -0.00557 2.01655 D1 1.89327 -0.07231 0.00000 -0.00246 -0.00251 1.89076 D2 -1.24377 -0.04834 0.00000 0.00456 0.00452 -1.23925 D3 -2.73509 -0.02839 0.00000 0.04688 0.04670 -2.68839 D4 0.41106 -0.00442 0.00000 0.05390 0.05373 0.46478 D5 0.07627 -0.03461 0.00000 -0.01400 -0.01396 0.06230 D6 -3.06077 -0.01064 0.00000 -0.00698 -0.00694 -3.06771 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10607 -0.00147 0.00000 -0.00331 -0.00271 2.10336 D9 -2.06913 -0.00581 0.00000 -0.00724 -0.00692 -2.07604 D10 -2.10607 0.00147 0.00000 0.00331 0.00271 -2.10336 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10799 -0.00434 0.00000 -0.00394 -0.00421 2.10378 D13 2.06913 0.00581 0.00000 0.00724 0.00692 2.07605 D14 -2.10799 0.00434 0.00000 0.00393 0.00421 -2.10378 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.90036 0.06939 0.00000 0.03981 0.03972 -1.86065 D17 0.12640 0.02928 0.00000 0.01285 0.01271 0.13911 D18 2.52409 0.02962 0.00000 0.06676 0.06690 2.59100 D19 1.23668 0.04544 0.00000 0.03278 0.03266 1.26934 D20 -3.01975 0.00533 0.00000 0.00582 0.00565 -3.01410 D21 -0.62205 0.00566 0.00000 0.05972 0.05984 -0.56221 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05016 0.00419 0.00000 -0.00415 -0.00409 2.04608 D24 -2.07227 -0.00430 0.00000 -0.00316 -0.00321 -2.07547 D25 -2.05016 -0.00419 0.00000 0.00415 0.00409 -2.04607 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.16076 -0.00849 0.00000 0.00100 0.00088 2.16164 D28 2.07227 0.00430 0.00000 0.00316 0.00321 2.07547 D29 -2.16076 0.00849 0.00000 -0.00100 -0.00088 -2.16164 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.90036 -0.06939 0.00000 -0.03981 -0.03972 1.86065 D32 -1.23668 -0.04544 0.00000 -0.03278 -0.03266 -1.26933 D33 -0.12639 -0.02928 0.00000 -0.01285 -0.01271 -0.13910 D34 3.01975 -0.00533 0.00000 -0.00582 -0.00565 3.01410 D35 -2.52409 -0.02962 0.00000 -0.06676 -0.06690 -2.59099 D36 0.62206 -0.00566 0.00000 -0.05973 -0.05984 0.56221 D37 -1.89326 0.07231 0.00000 0.00246 0.00251 -1.89076 D38 2.73510 0.02838 0.00000 -0.04687 -0.04670 2.68840 D39 -0.07626 0.03461 0.00000 0.01400 0.01396 -0.06230 D40 1.24377 0.04834 0.00000 -0.00456 -0.00452 1.23926 D41 -0.41105 0.00442 0.00000 -0.05390 -0.05373 -0.46478 D42 3.06077 0.01064 0.00000 0.00698 0.00694 3.06771 Item Value Threshold Converged? Maximum Force 0.112895 0.000450 NO RMS Force 0.036755 0.000300 NO Maximum Displacement 0.093475 0.001800 NO RMS Displacement 0.038417 0.001200 NO Predicted change in Energy=-1.892059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739039 2.790069 0.150635 2 6 0 1.138122 1.433903 0.291729 3 6 0 1.013688 0.431043 -0.689952 4 6 0 -0.838385 -0.270200 0.930093 5 6 0 -0.342401 0.873340 1.586773 6 6 0 -0.990703 2.135143 1.663676 7 1 0 1.214094 3.583050 0.733941 8 1 0 0.237868 3.114254 -0.764852 9 1 0 1.569248 1.143677 1.248902 10 1 0 0.699000 0.713263 -1.696785 11 1 0 1.739761 -0.382177 -0.747955 12 1 0 -1.858198 -0.254959 0.540044 13 1 0 -0.603700 -1.269470 1.301917 14 1 0 0.629486 0.787860 2.070932 15 1 0 -0.793425 2.822953 2.489959 16 1 0 -1.934496 2.291739 1.135361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420690 0.000000 3 C 2.519330 1.408869 0.000000 4 C 3.530023 2.686644 2.558606 0.000000 5 C 2.627899 2.045316 2.686649 1.408869 0.000000 6 C 2.389608 2.627903 3.530030 2.519330 1.420689 7 H 1.093043 2.195486 3.464504 4.370204 3.239218 8 H 1.092879 2.179541 2.794124 3.935185 3.299780 9 H 2.146169 1.089165 2.139077 2.810228 1.960010 10 H 2.779872 2.160171 1.091965 3.198630 3.448462 11 H 3.445584 2.177397 1.091729 3.078185 3.370857 12 H 4.021128 3.448456 3.198628 1.091965 2.160171 13 H 4.428121 3.370853 3.078187 1.091729 2.177396 14 H 2.776397 1.960011 2.810233 2.139077 1.089165 15 H 2.796778 3.239221 4.370209 3.464505 2.195486 16 H 2.892371 3.299784 3.935194 2.794123 2.179540 6 7 8 9 10 6 C 0.000000 7 H 2.796779 0.000000 8 H 2.892368 1.849099 0.000000 9 H 2.776399 2.518305 3.116239 0.000000 10 H 4.021137 3.795976 2.616467 3.101557 0.000000 11 H 4.428126 4.265603 3.805390 2.518877 1.784222 12 H 2.779872 4.920050 4.177062 3.769091 3.532721 13 H 3.445582 5.212862 4.919025 3.247737 3.823672 14 H 2.146169 3.153157 3.688786 1.298265 3.769096 15 H 1.093043 2.773353 3.426692 3.153160 4.920056 16 H 1.092879 3.426696 3.001084 3.688788 4.177073 11 12 13 14 15 11 H 0.000000 12 H 3.823668 0.000000 13 H 3.237449 1.784222 0.000000 14 H 3.247741 3.101558 2.518877 0.000000 15 H 5.212867 3.795978 4.265603 2.518305 0.000000 16 H 4.919031 2.616466 3.805387 3.116239 1.849099 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 -1.194782 1.261414 0.183899 2 6 0 -1.022658 -0.015899 -0.413767 3 6 0 -1.279325 -1.256426 0.202776 4 6 0 1.279281 -1.256466 0.202777 5 6 0 1.022658 -0.015930 -0.413767 6 6 0 1.194826 1.261377 0.183898 7 1 0 -1.386642 2.149179 -0.424218 8 1 0 -1.500518 1.332296 1.230744 9 1 0 -0.649132 -0.035503 -1.436692 10 1 0 -1.766384 -1.270134 1.180003 11 1 0 -1.618758 -2.109943 -0.387280 12 1 0 1.766336 -1.270190 1.180006 13 1 0 1.618691 -2.109992 -0.387279 14 1 0 0.649133 -0.035521 -1.436692 15 1 0 1.386711 2.149138 -0.424218 16 1 0 1.500567 1.332248 1.230743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2905956 3.7142439 2.2901942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7719741040 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= 7.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004177 0.000000 -0.000002 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724148. 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) = -231.438164965 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0027 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 -0.007436464 -0.028653118 0.004558945 2 6 0.093695158 0.026899313 -0.108640217 3 6 0.030709220 0.050205538 0.006103425 4 6 -0.015798586 0.032596318 0.046784622 5 6 -0.114751745 -0.052023938 0.073692595 6 6 0.015904846 -0.019815610 -0.015858291 7 1 -0.010174565 -0.014576583 -0.000701744 8 1 0.006273874 -0.006348671 0.011267617 9 1 0.033838677 0.020029960 -0.048414019 10 1 -0.009597596 -0.000643495 0.014120248 11 1 -0.018914502 -0.002085860 0.018144275 12 1 0.013658943 0.008162102 -0.006222522 13 1 0.018366806 0.012029649 -0.014466426 14 1 -0.053949133 -0.013208794 0.028375769 15 1 0.005628170 -0.008593409 -0.014524692 16 1 0.012546898 -0.003973403 0.005780416 ------------------------------------------------------------------- Cartesian Forces: Max 0.114751745 RMS 0.035997442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091607292 RMS 0.030718010 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 --- -0.15723 0.00718 0.01776 0.01841 0.01973 Eigenvalues --- 0.03209 0.03440 0.03796 0.04752 0.04765 Eigenvalues --- 0.05227 0.05278 0.05596 0.06013 0.07435 Eigenvalues --- 0.07456 0.07822 0.08111 0.08258 0.08665 Eigenvalues --- 0.08724 0.10090 0.11353 0.12453 0.15980 Eigenvalues --- 0.15999 0.17538 0.21959 0.34402 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34572 0.34598 0.37541 0.38211 Eigenvalues --- 0.40720 0.428161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D41 D3 1 0.57707 -0.57516 -0.17157 0.17157 -0.17140 D38 D35 D18 D36 D21 1 0.17140 0.16877 -0.16876 0.16849 -0.16849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05453 -0.05453 -0.02186 -0.15723 2 R2 -0.57707 0.57707 0.00000 0.00718 3 R3 0.00411 -0.00411 0.00000 0.01776 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05423 0.05423 -0.00623 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03209 7 R7 0.57516 -0.57516 -0.01405 0.03440 8 R8 -0.00295 0.00295 0.00000 0.03796 9 R9 -0.00402 0.00402 -0.00998 0.04752 10 R10 -0.05423 0.05423 0.00001 0.04765 11 R11 -0.00295 0.00295 0.03722 0.05227 12 R12 -0.00402 0.00402 -0.00001 0.05278 13 R13 0.05453 -0.05453 0.04871 0.05596 14 R14 0.00014 -0.00014 0.00662 0.06013 15 R15 0.00411 -0.00411 0.00245 0.07435 16 R16 0.00303 -0.00303 0.00000 0.07456 17 A1 0.11181 -0.11181 -0.00428 0.07822 18 A2 -0.01999 0.01999 0.00000 0.08111 19 A3 -0.01581 0.01581 -0.00343 0.08258 20 A4 0.04191 -0.04191 0.00221 0.08665 21 A5 0.00147 -0.00147 0.00000 0.08724 22 A6 -0.02313 0.02313 0.00000 0.10090 23 A7 -0.00033 0.00033 -0.08593 0.11353 24 A8 -0.00930 0.00930 0.00000 0.12453 25 A9 0.00963 -0.00963 0.00013 0.15980 26 A10 -0.11255 0.11255 0.00000 0.15999 27 A11 0.03245 -0.03245 0.00000 0.17538 28 A12 0.03382 -0.03382 0.05677 0.21959 29 A13 -0.00245 0.00245 -0.00979 0.34402 30 A14 -0.04303 0.04303 0.00019 0.34434 31 A15 0.03512 -0.03512 0.00000 0.34437 32 A16 -0.11255 0.11255 0.00000 0.34437 33 A17 -0.00245 0.00245 -0.00068 0.34439 34 A18 -0.04303 0.04303 -0.00254 0.34441 35 A19 0.03245 -0.03245 0.00000 0.34441 36 A20 0.03382 -0.03382 0.00000 0.34441 37 A21 0.03512 -0.03512 -0.02924 0.34572 38 A22 -0.00033 0.00033 0.00000 0.34598 39 A23 0.00963 -0.00963 -0.01990 0.37541 40 A24 -0.00930 0.00930 0.00000 0.38211 41 A25 0.11181 -0.11181 0.00000 0.40720 42 A26 0.04191 -0.04191 -0.06708 0.42816 43 A27 0.00147 -0.00147 0.000001000.00000 44 A28 -0.01999 0.01999 0.000001000.00000 45 A29 -0.01581 0.01581 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 0.05517 -0.05517 0.000001000.00000 48 D2 0.05534 -0.05534 0.000001000.00000 49 D3 0.17140 -0.17140 0.000001000.00000 50 D4 0.17157 -0.17157 0.000001000.00000 51 D5 -0.00845 0.00845 0.000001000.00000 52 D6 -0.00828 0.00828 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00676 0.00676 0.000001000.00000 55 D9 -0.01325 0.01325 0.000001000.00000 56 D10 0.00676 -0.00676 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00649 0.00649 0.000001000.00000 59 D13 0.01325 -0.01325 0.000001000.00000 60 D14 0.00649 -0.00649 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05438 -0.05438 0.000001000.00000 63 D17 -0.00573 0.00573 0.000001000.00000 64 D18 0.16876 -0.16876 0.000001000.00000 65 D19 0.05410 -0.05410 0.000001000.00000 66 D20 -0.00600 0.00600 0.000001000.00000 67 D21 0.16849 -0.16849 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01617 0.01617 0.000001000.00000 70 D24 -0.00639 0.00639 0.000001000.00000 71 D25 0.01617 -0.01617 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.00979 -0.00979 0.000001000.00000 74 D28 0.00639 -0.00639 0.000001000.00000 75 D29 -0.00979 0.00979 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05439 0.05439 0.000001000.00000 78 D32 -0.05411 0.05411 0.000001000.00000 79 D33 0.00572 -0.00572 0.000001000.00000 80 D34 0.00600 -0.00600 0.000001000.00000 81 D35 -0.16877 0.16877 0.000001000.00000 82 D36 -0.16849 0.16849 0.000001000.00000 83 D37 -0.05517 0.05517 0.000001000.00000 84 D38 -0.17140 0.17140 0.000001000.00000 85 D39 0.00845 -0.00845 0.000001000.00000 86 D40 -0.05533 0.05533 0.000001000.00000 87 D41 -0.17157 0.17157 0.000001000.00000 88 D42 0.00828 -0.00828 0.000001000.00000 RFO step: Lambda0=2.982249069D-03 Lambda=-8.83504537D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07127941 RMS(Int)= 0.00248238 Iteration 2 RMS(Cart)= 0.00323696 RMS(Int)= 0.00048827 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00048823 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68471 -0.05436 0.00000 -0.03245 -0.03245 2.65227 R2 4.51571 0.07195 0.00000 0.20522 0.20522 4.72093 R3 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R4 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05545 R5 2.66238 -0.07741 0.00000 -0.04138 -0.04138 2.62100 R6 2.05822 -0.03449 0.00000 -0.02210 -0.02210 2.03612 R7 4.83506 0.09161 0.00000 0.09988 0.09987 4.93494 R8 2.06352 -0.01042 0.00000 -0.00658 -0.00658 2.05693 R9 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R10 2.66238 -0.07741 0.00000 -0.04138 -0.04138 2.62100 R11 2.06352 -0.01042 0.00000 -0.00658 -0.00658 2.05693 R12 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R13 2.68471 -0.05436 0.00000 -0.03245 -0.03245 2.65227 R14 2.05822 -0.03449 0.00000 -0.02210 -0.02210 2.03612 R15 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R16 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05545 A1 1.44933 0.03987 0.00000 0.04335 0.04242 1.49175 A2 2.11466 -0.00475 0.00000 -0.00399 -0.00443 2.11023 A3 2.08883 -0.00597 0.00000 -0.00603 -0.00525 2.08358 A4 1.74725 0.01125 0.00000 0.00957 0.01008 1.75733 A5 1.85433 -0.04370 0.00000 -0.05117 -0.05100 1.80333 A6 2.01655 0.00723 0.00000 0.00865 0.00843 2.02497 A7 2.19627 0.04574 0.00000 0.03241 0.03245 2.22872 A8 2.04074 -0.02189 0.00000 -0.01366 -0.01397 2.02677 A9 2.04612 -0.02406 0.00000 -0.01911 -0.01942 2.02671 A10 1.38761 0.03396 0.00000 0.06287 0.06216 1.44977 A11 2.07595 -0.00887 0.00000 -0.01292 -0.01141 2.06454 A12 2.10425 -0.00572 0.00000 -0.00963 -0.01057 2.09368 A13 2.03313 -0.04738 0.00000 -0.06391 -0.06393 1.96920 A14 1.88694 0.00877 0.00000 0.01287 0.01333 1.90027 A15 1.91261 0.01559 0.00000 0.01330 0.01286 1.92546 A16 1.38761 0.03396 0.00000 0.06287 0.06216 1.44977 A17 2.03313 -0.04738 0.00000 -0.06391 -0.06393 1.96919 A18 1.88694 0.00877 0.00000 0.01287 0.01333 1.90027 A19 2.07595 -0.00887 0.00000 -0.01292 -0.01141 2.06454 A20 2.10425 -0.00572 0.00000 -0.00963 -0.01057 2.09367 A21 1.91261 0.01559 0.00000 0.01330 0.01286 1.92546 A22 2.19627 0.04574 0.00000 0.03241 0.03245 2.22872 A23 2.04612 -0.02406 0.00000 -0.01911 -0.01942 2.02671 A24 2.04074 -0.02189 0.00000 -0.01366 -0.01397 2.02677 A25 1.44933 0.03987 0.00000 0.04335 0.04242 1.49175 A26 1.74725 0.01125 0.00000 0.00957 0.01008 1.75733 A27 1.85434 -0.04370 0.00000 -0.05117 -0.05100 1.80334 A28 2.11466 -0.00475 0.00000 -0.00399 -0.00443 2.11023 A29 2.08883 -0.00597 0.00000 -0.00603 -0.00525 2.08358 A30 2.01655 0.00723 0.00000 0.00865 0.00843 2.02497 D1 1.89076 -0.05883 0.00000 -0.10374 -0.10402 1.78674 D2 -1.23925 -0.03698 0.00000 -0.06553 -0.06554 -1.30479 D3 -2.68839 -0.02181 0.00000 -0.06664 -0.06704 -2.75542 D4 0.46478 0.00004 0.00000 -0.02844 -0.02856 0.43623 D5 0.06230 -0.03059 0.00000 -0.06884 -0.06889 -0.00658 D6 -3.06771 -0.00874 0.00000 -0.03063 -0.03041 -3.09812 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10336 0.00014 0.00000 0.00145 0.00193 2.10529 D9 -2.07604 -0.00342 0.00000 -0.00411 -0.00339 -2.07944 D10 -2.10336 -0.00014 0.00000 -0.00145 -0.00193 -2.10529 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10378 -0.00356 0.00000 -0.00556 -0.00533 2.09846 D13 2.07605 0.00342 0.00000 0.00411 0.00339 2.07944 D14 -2.10378 0.00356 0.00000 0.00556 0.00533 -2.09845 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.86065 0.06058 0.00000 0.09394 0.09409 -1.76656 D17 0.13911 0.02373 0.00000 0.05311 0.05315 0.19226 D18 2.59100 0.03112 0.00000 0.04334 0.04375 2.63475 D19 1.26934 0.03869 0.00000 0.05566 0.05564 1.32498 D20 -3.01410 0.00183 0.00000 0.01483 0.01471 -2.99939 D21 -0.56221 0.00922 0.00000 0.00506 0.00531 -0.55690 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04608 0.00360 0.00000 0.01172 0.01038 2.05646 D24 -2.07547 -0.00292 0.00000 -0.00653 -0.00749 -2.08296 D25 -2.04607 -0.00360 0.00000 -0.01172 -0.01038 -2.05646 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.16164 -0.00652 0.00000 -0.01825 -0.01787 2.14377 D28 2.07547 0.00292 0.00000 0.00653 0.00749 2.08296 D29 -2.16164 0.00651 0.00000 0.01825 0.01787 -2.14376 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.86065 -0.06058 0.00000 -0.09394 -0.09409 1.76656 D32 -1.26933 -0.03869 0.00000 -0.05566 -0.05564 -1.32498 D33 -0.13910 -0.02373 0.00000 -0.05311 -0.05315 -0.19225 D34 3.01410 -0.00184 0.00000 -0.01483 -0.01470 2.99940 D35 -2.59099 -0.03112 0.00000 -0.04334 -0.04375 -2.63474 D36 0.56221 -0.00922 0.00000 -0.00506 -0.00531 0.55691 D37 -1.89076 0.05883 0.00000 0.10374 0.10402 -1.78674 D38 2.68840 0.02181 0.00000 0.06664 0.06703 2.75543 D39 -0.06230 0.03059 0.00000 0.06884 0.06888 0.00659 D40 1.23926 0.03698 0.00000 0.06553 0.06554 1.30480 D41 -0.46478 -0.00004 0.00000 0.02844 0.02856 -0.43622 D42 3.06771 0.00874 0.00000 0.03063 0.03041 3.09812 Item Value Threshold Converged? Maximum Force 0.091607 0.000450 NO RMS Force 0.030718 0.000300 NO Maximum Displacement 0.285835 0.001800 NO RMS Displacement 0.072339 0.001200 NO Predicted change in Energy=-1.021983D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782310 2.798014 0.117785 2 6 0 1.220048 1.468248 0.217650 3 6 0 1.036995 0.443981 -0.699442 4 6 0 -0.853335 -0.271747 0.954067 5 6 0 -0.427862 0.844307 1.659110 6 6 0 -1.026042 2.113324 1.699588 7 1 0 1.262127 3.588446 0.689976 8 1 0 0.234713 3.114521 -0.767111 9 1 0 1.720505 1.201021 1.133658 10 1 0 0.659281 0.698189 -1.688129 11 1 0 1.766654 -0.359703 -0.768967 12 1 0 -1.842378 -0.249005 0.500119 13 1 0 -0.633167 -1.268337 1.330204 14 1 0 0.493841 0.736576 2.206646 15 1 0 -0.838171 2.793220 2.527148 16 1 0 -1.936521 2.292434 1.132113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403519 0.000000 3 C 2.504835 1.386971 0.000000 4 C 3.577447 2.805139 2.611456 0.000000 5 C 2.767158 2.276557 2.805144 1.386971 0.000000 6 C 2.498207 2.767162 3.577454 2.504835 1.403518 7 H 1.087387 2.172580 3.445117 4.409763 3.365350 8 H 1.087695 2.156584 2.789269 3.951343 3.388129 9 H 2.112485 1.077469 2.097749 2.970850 2.240273 10 H 2.772315 2.130597 1.088482 3.195306 3.522391 11 H 3.424389 2.147928 1.087724 3.137024 3.487276 12 H 4.039739 3.522385 3.195304 1.088482 2.130598 13 H 4.473113 3.487273 3.137026 1.087724 2.147928 14 H 2.948911 2.240274 2.970854 2.097750 1.077469 15 H 2.903620 3.365352 4.409768 3.445118 2.172581 16 H 2.945592 3.388134 3.951350 2.789268 2.156583 6 7 8 9 10 6 C 0.000000 7 H 2.903622 0.000000 8 H 2.945590 1.844800 0.000000 9 H 2.948915 2.471187 3.079283 0.000000 10 H 4.039747 3.791094 2.620533 3.056390 0.000000 11 H 4.473118 4.239215 3.796983 2.461295 1.786133 12 H 2.772315 4.939639 4.151323 3.898472 3.455996 13 H 3.424387 5.252653 4.935725 3.417035 3.827268 14 H 2.112485 3.320198 3.816412 1.694614 3.898477 15 H 1.087387 2.901523 3.479433 3.320201 4.939644 16 H 1.087695 3.479437 2.999522 3.816415 4.151334 11 12 13 14 15 11 H 0.000000 12 H 3.827263 0.000000 13 H 3.315308 1.786133 0.000000 14 H 3.417039 3.056391 2.461295 0.000000 15 H 5.252658 3.791097 4.239215 2.471187 0.000000 16 H 4.935731 2.620532 3.796980 3.079282 1.844800 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 -1.249092 1.254059 0.182398 2 6 0 -1.138279 -0.013759 -0.409397 3 6 0 -1.305739 -1.250095 0.196507 4 6 0 1.305717 -1.250114 0.196507 5 6 0 1.138279 -0.013775 -0.409397 6 6 0 1.249115 1.254041 0.182398 7 1 0 -1.450745 2.136205 -0.420565 8 1 0 -1.499748 1.330119 1.238082 9 1 0 -0.847307 -0.029353 -1.446716 10 1 0 -1.728011 -1.280166 1.199290 11 1 0 -1.657671 -2.097825 -0.387138 12 1 0 1.727984 -1.280193 1.199292 13 1 0 1.657638 -2.097849 -0.387138 14 1 0 0.847307 -0.029364 -1.446717 15 1 0 1.450778 2.136185 -0.420565 16 1 0 1.499775 1.330096 1.238081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3266419 3.4181105 2.1836713 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 222.9198493587 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= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000746 0.000000 -0.000004 Ang= -0.09 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=4724043. 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) = -231.509923496 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 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 -0.008415935 -0.027000982 0.001959878 2 6 0.047495411 0.023527851 -0.051414960 3 6 0.014712745 0.030220701 -0.005435318 4 6 -0.017678980 0.017956306 0.022898386 5 6 -0.058742715 -0.016696744 0.041513695 6 6 0.012913714 -0.018924995 -0.016697765 7 1 -0.009943380 -0.011139307 0.001419614 8 1 0.004758728 -0.003080213 0.008268100 9 1 0.013744272 0.007348835 -0.014918899 10 1 -0.008947122 -0.002523176 0.011213647 11 1 -0.016329617 -0.003315972 0.016477622 12 1 0.011709200 0.005297906 -0.006854688 13 1 0.017203184 0.009380271 -0.012854194 14 1 -0.017250446 -0.004386655 0.012192753 15 1 0.006197812 -0.005027962 -0.012699396 16 1 0.008573129 -0.001635864 0.004931526 ------------------------------------------------------------------- Cartesian Forces: Max 0.058742715 RMS 0.019330656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037326663 RMS 0.013799610 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 --- -0.18122 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02504 0.03147 0.04191 0.04781 0.05186 Eigenvalues --- 0.05479 0.05587 0.05940 0.06793 0.07367 Eigenvalues --- 0.07711 0.07937 0.07945 0.08261 0.08315 Eigenvalues --- 0.08407 0.10196 0.12184 0.15357 0.15971 Eigenvalues --- 0.15982 0.17761 0.32046 0.34347 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36935 0.38493 0.39961 Eigenvalues --- 0.40869 0.529521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D38 D4 1 0.58064 -0.57715 -0.17005 0.17005 -0.16960 D41 D35 D18 D36 D21 1 0.16960 0.16583 -0.16582 0.16582 -0.16582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05474 -0.05474 -0.01048 -0.18122 2 R2 -0.58064 0.58064 0.00000 0.00660 3 R3 0.00419 -0.00419 0.00000 0.01802 4 R4 0.00310 -0.00310 0.00000 0.01848 5 R5 -0.05403 0.05403 -0.00125 0.02000 6 R6 0.00025 -0.00025 -0.02015 0.02504 7 R7 0.57715 -0.57715 0.00000 0.03147 8 R8 -0.00292 0.00292 0.00000 0.04191 9 R9 -0.00399 0.00399 0.01075 0.04781 10 R10 -0.05403 0.05403 0.00000 0.05186 11 R11 -0.00292 0.00292 0.00000 0.05479 12 R12 -0.00399 0.00399 0.00336 0.05587 13 R13 0.05474 -0.05474 0.00229 0.05940 14 R14 0.00025 -0.00025 0.00159 0.06793 15 R15 0.00419 -0.00419 0.00000 0.07367 16 R16 0.00310 -0.00310 0.00370 0.07711 17 A1 0.11188 -0.11188 0.00000 0.07937 18 A2 -0.02317 0.02317 -0.00075 0.07945 19 A3 -0.01377 0.01377 0.00401 0.08261 20 A4 0.04219 -0.04219 0.00000 0.08315 21 A5 -0.00050 0.00050 0.01118 0.08407 22 A6 -0.02186 0.02186 0.00000 0.10196 23 A7 -0.00055 0.00055 0.00000 0.12184 24 A8 -0.00907 0.00907 -0.01977 0.15357 25 A9 0.00963 -0.00963 0.00103 0.15971 26 A10 -0.11297 0.11297 0.00000 0.15982 27 A11 0.03031 -0.03031 0.00000 0.17761 28 A12 0.03876 -0.03876 0.00640 0.32046 29 A13 -0.00007 0.00007 -0.01263 0.34347 30 A14 -0.04404 0.04404 -0.00030 0.34434 31 A15 0.03381 -0.03381 0.00000 0.34437 32 A16 -0.11297 0.11297 0.00000 0.34437 33 A17 -0.00007 0.00007 0.00016 0.34440 34 A18 -0.04404 0.04404 -0.00072 0.34440 35 A19 0.03031 -0.03031 0.00000 0.34441 36 A20 0.03876 -0.03876 0.00000 0.34441 37 A21 0.03381 -0.03381 0.00000 0.34598 38 A22 -0.00055 0.00055 0.00356 0.36935 39 A23 0.00963 -0.00963 0.00000 0.38493 40 A24 -0.00907 0.00907 -0.01030 0.39961 41 A25 0.11188 -0.11188 0.00000 0.40869 42 A26 0.04219 -0.04219 -0.05247 0.52952 43 A27 -0.00050 0.00050 0.000001000.00000 44 A28 -0.02317 0.02317 0.000001000.00000 45 A29 -0.01377 0.01377 0.000001000.00000 46 A30 -0.02186 0.02186 0.000001000.00000 47 D1 0.05496 -0.05496 0.000001000.00000 48 D2 0.05451 -0.05451 0.000001000.00000 49 D3 0.17005 -0.17005 0.000001000.00000 50 D4 0.16960 -0.16960 0.000001000.00000 51 D5 -0.00640 0.00640 0.000001000.00000 52 D6 -0.00685 0.00685 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00346 0.00346 0.000001000.00000 55 D9 -0.01121 0.01121 0.000001000.00000 56 D10 0.00346 -0.00346 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00776 0.00776 0.000001000.00000 59 D13 0.01121 -0.01121 0.000001000.00000 60 D14 0.00776 -0.00776 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05318 -0.05318 0.000001000.00000 63 D17 -0.00429 0.00429 0.000001000.00000 64 D18 0.16582 -0.16582 0.000001000.00000 65 D19 0.05317 -0.05317 0.000001000.00000 66 D20 -0.00430 0.00430 0.000001000.00000 67 D21 0.16582 -0.16582 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01354 0.01354 0.000001000.00000 70 D24 -0.00210 0.00210 0.000001000.00000 71 D25 0.01354 -0.01354 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01144 -0.01144 0.000001000.00000 74 D28 0.00210 -0.00210 0.000001000.00000 75 D29 -0.01144 0.01144 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05318 0.05318 0.000001000.00000 78 D32 -0.05317 0.05317 0.000001000.00000 79 D33 0.00429 -0.00429 0.000001000.00000 80 D34 0.00429 -0.00429 0.000001000.00000 81 D35 -0.16583 0.16583 0.000001000.00000 82 D36 -0.16582 0.16582 0.000001000.00000 83 D37 -0.05496 0.05496 0.000001000.00000 84 D38 -0.17005 0.17005 0.000001000.00000 85 D39 0.00641 -0.00641 0.000001000.00000 86 D40 -0.05451 0.05451 0.000001000.00000 87 D41 -0.16960 0.16960 0.000001000.00000 88 D42 0.00686 -0.00686 0.000001000.00000 RFO step: Lambda0=6.038151367D-04 Lambda=-2.04905428D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06530620 RMS(Int)= 0.00391106 Iteration 2 RMS(Cart)= 0.00400594 RMS(Int)= 0.00155917 Iteration 3 RMS(Cart)= 0.00002557 RMS(Int)= 0.00155909 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65227 -0.03733 0.00000 -0.03251 -0.03251 2.61976 R2 4.72093 0.02134 0.00000 0.00513 0.00503 4.72596 R3 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 R4 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R5 2.62100 -0.03493 0.00000 -0.02708 -0.02709 2.59391 R6 2.03612 -0.00812 0.00000 0.01292 0.01292 2.04904 R7 4.93494 0.02988 0.00000 -0.08999 -0.08989 4.84505 R8 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 R9 2.05550 -0.00956 0.00000 -0.01502 -0.01502 2.04048 R10 2.62100 -0.03493 0.00000 -0.02708 -0.02709 2.59391 R11 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 R12 2.05550 -0.00956 0.00000 -0.01502 -0.01502 2.04048 R13 2.65227 -0.03733 0.00000 -0.03251 -0.03251 2.61976 R14 2.03612 -0.00812 0.00000 0.01292 0.01292 2.04904 R15 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 R16 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 A1 1.49175 0.01492 0.00000 0.03535 0.03950 1.53125 A2 2.11023 -0.00239 0.00000 -0.00099 -0.00092 2.10931 A3 2.08358 -0.00107 0.00000 0.00534 0.00494 2.08852 A4 1.75733 0.00279 0.00000 -0.05161 -0.05350 1.70383 A5 1.80333 -0.01826 0.00000 -0.02055 -0.02204 1.78129 A6 2.02497 0.00341 0.00000 0.00956 0.00879 2.03376 A7 2.22872 0.00535 0.00000 -0.06479 -0.06661 2.16210 A8 2.02677 -0.00359 0.00000 0.02775 0.02666 2.05342 A9 2.02671 -0.00229 0.00000 0.03305 0.03179 2.05850 A10 1.44977 0.01303 0.00000 0.05394 0.05810 1.50787 A11 2.06454 -0.00148 0.00000 0.01774 0.01810 2.08264 A12 2.09368 -0.00191 0.00000 0.00948 0.00967 2.10335 A13 1.96920 -0.02358 0.00000 -0.07372 -0.07541 1.89379 A14 1.90027 -0.00129 0.00000 -0.06783 -0.07127 1.82900 A15 1.92546 0.01019 0.00000 0.03107 0.02635 1.95181 A16 1.44977 0.01303 0.00000 0.05394 0.05810 1.50787 A17 1.96919 -0.02358 0.00000 -0.07372 -0.07541 1.89378 A18 1.90027 -0.00129 0.00000 -0.06783 -0.07127 1.82900 A19 2.06454 -0.00148 0.00000 0.01774 0.01810 2.08264 A20 2.09367 -0.00191 0.00000 0.00948 0.00968 2.10335 A21 1.92546 0.01019 0.00000 0.03107 0.02635 1.95181 A22 2.22872 0.00535 0.00000 -0.06479 -0.06661 2.16210 A23 2.02671 -0.00229 0.00000 0.03305 0.03179 2.05850 A24 2.02677 -0.00359 0.00000 0.02776 0.02666 2.05342 A25 1.49175 0.01492 0.00000 0.03536 0.03950 1.53125 A26 1.75733 0.00279 0.00000 -0.05161 -0.05350 1.70383 A27 1.80334 -0.01826 0.00000 -0.02055 -0.02204 1.78129 A28 2.11023 -0.00239 0.00000 -0.00099 -0.00092 2.10931 A29 2.08358 -0.00107 0.00000 0.00534 0.00494 2.08852 A30 2.02497 0.00341 0.00000 0.00956 0.00879 2.03376 D1 1.78674 -0.02751 0.00000 -0.11432 -0.11340 1.67335 D2 -1.30479 -0.01411 0.00000 -0.01500 -0.01516 -1.31995 D3 -2.75542 -0.01545 0.00000 -0.15351 -0.15225 -2.90767 D4 0.43623 -0.00205 0.00000 -0.05418 -0.05401 0.38221 D5 -0.00658 -0.01483 0.00000 -0.11074 -0.11075 -0.11733 D6 -3.09812 -0.00143 0.00000 -0.01142 -0.01251 -3.11063 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10529 0.00020 0.00000 0.00408 0.00365 2.10894 D9 -2.07944 -0.00153 0.00000 -0.01267 -0.01266 -2.09210 D10 -2.10529 -0.00020 0.00000 -0.00408 -0.00365 -2.10894 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09846 -0.00172 0.00000 -0.01674 -0.01631 2.08214 D13 2.07944 0.00153 0.00000 0.01267 0.01266 2.09210 D14 -2.09845 0.00172 0.00000 0.01674 0.01631 -2.08214 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.76656 0.02840 0.00000 0.10750 0.10562 -1.66094 D17 0.19226 0.00833 0.00000 0.05378 0.05325 0.24551 D18 2.63475 0.02262 0.00000 0.15480 0.15384 2.78859 D19 1.32498 0.01497 0.00000 0.00805 0.00698 1.33196 D20 -2.99939 -0.00510 0.00000 -0.04567 -0.04539 -3.04478 D21 -0.55690 0.00919 0.00000 0.05535 0.05520 -0.50170 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05646 0.00176 0.00000 0.03528 0.03381 2.09027 D24 -2.08296 -0.00213 0.00000 -0.02393 -0.02249 -2.10545 D25 -2.05646 -0.00176 0.00000 -0.03528 -0.03381 -2.09027 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.14377 -0.00389 0.00000 -0.05920 -0.05630 2.08746 D28 2.08296 0.00213 0.00000 0.02393 0.02249 2.10545 D29 -2.14376 0.00389 0.00000 0.05920 0.05630 -2.08746 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.76656 -0.02840 0.00000 -0.10750 -0.10562 1.66094 D32 -1.32498 -0.01497 0.00000 -0.00805 -0.00698 -1.33196 D33 -0.19225 -0.00833 0.00000 -0.05378 -0.05325 -0.24551 D34 2.99940 0.00510 0.00000 0.04567 0.04539 3.04478 D35 -2.63474 -0.02262 0.00000 -0.15480 -0.15384 -2.78859 D36 0.55691 -0.00919 0.00000 -0.05535 -0.05520 0.50170 D37 -1.78674 0.02751 0.00000 0.11432 0.11339 -1.67334 D38 2.75543 0.01545 0.00000 0.15350 0.15225 2.90768 D39 0.00659 0.01483 0.00000 0.11074 0.11075 0.11733 D40 1.30480 0.01411 0.00000 0.01499 0.01516 1.31995 D41 -0.43622 0.00205 0.00000 0.05418 0.05401 -0.38221 D42 3.09812 0.00143 0.00000 0.01142 0.01251 3.11063 Item Value Threshold Converged? Maximum Force 0.037327 0.000450 NO RMS Force 0.013800 0.000300 NO Maximum Displacement 0.201526 0.001800 NO RMS Displacement 0.067039 0.001200 NO Predicted change in Energy=-3.180829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786164 2.769311 0.107665 2 6 0 1.292662 1.483445 0.216669 3 6 0 1.016591 0.474418 -0.672029 4 6 0 -0.839306 -0.228274 0.951362 5 6 0 -0.438273 0.828068 1.730752 6 6 0 -1.024115 2.083892 1.691152 7 1 0 1.192957 3.575108 0.695821 8 1 0 0.223734 3.049419 -0.770363 9 1 0 1.827148 1.228428 1.124969 10 1 0 0.565301 0.716616 -1.625812 11 1 0 1.663356 -0.387463 -0.741151 12 1 0 -1.788061 -0.174430 0.432720 13 1 0 -0.591702 -1.241287 1.231394 14 1 0 0.469889 0.714536 2.312191 15 1 0 -0.824205 2.811359 2.460271 16 1 0 -1.913144 2.240341 1.098807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386316 0.000000 3 C 2.434657 1.372638 0.000000 4 C 3.512761 2.831085 2.563889 0.000000 5 C 2.811064 2.391256 2.831088 1.372638 0.000000 6 C 2.500868 2.811067 3.512765 2.434657 1.386316 7 H 1.077366 2.148157 3.393582 4.319850 3.358306 8 H 1.079686 2.137548 2.696095 3.851968 3.410019 9 H 2.119641 1.084306 2.110625 3.043369 2.378948 10 H 2.695790 2.124104 1.082601 3.083434 3.505155 11 H 3.384550 2.134275 1.079778 3.025435 3.464775 12 H 3.924016 3.505151 3.083431 1.082601 2.124104 13 H 4.387046 3.464774 3.025437 1.079778 2.134275 14 H 3.030192 2.378948 3.043371 2.110625 1.084306 15 H 2.851282 3.358308 4.319853 3.393582 2.148158 16 H 2.923771 3.410022 3.851973 2.696095 2.137548 6 7 8 9 10 6 C 0.000000 7 H 2.851284 0.000000 8 H 2.923769 1.834513 0.000000 9 H 3.030195 2.468456 3.078836 0.000000 10 H 3.924021 3.735627 2.508074 3.069366 0.000000 11 H 4.387049 4.241242 3.726329 2.473932 1.790905 12 H 2.695789 4.797366 3.985966 3.939157 3.251128 13 H 3.384549 5.164252 4.804386 3.458562 3.651803 14 H 2.119641 3.364276 3.874843 1.875029 3.939160 15 H 1.077366 2.786672 3.404679 3.364279 4.797369 16 H 1.079686 3.404683 2.952058 3.874847 3.985972 11 12 13 14 15 11 H 0.000000 12 H 3.651799 0.000000 13 H 3.115322 1.790905 0.000000 14 H 3.458564 3.069366 2.473932 0.000000 15 H 5.164254 3.735628 4.241242 2.468456 0.000000 16 H 4.804389 2.508073 3.726328 3.078836 1.834513 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 -1.250429 1.219243 0.196624 2 6 0 -1.195628 -0.008100 -0.445637 3 6 0 -1.281950 -1.215203 0.202117 4 6 0 1.281939 -1.215213 0.202116 5 6 0 1.195628 -0.008108 -0.445637 6 6 0 1.250440 1.219234 0.196624 7 1 0 -1.393328 2.129306 -0.362019 8 1 0 -1.476023 1.260621 1.251667 9 1 0 -0.937515 -0.013901 -1.498757 10 1 0 -1.625571 -1.242882 1.228365 11 1 0 -1.557669 -2.108682 -0.337879 12 1 0 1.625557 -1.242895 1.228365 13 1 0 1.557653 -2.108692 -0.337880 14 1 0 0.937514 -0.013906 -1.498757 15 1 0 1.393344 2.129297 -0.362018 16 1 0 1.476036 1.260609 1.251667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4553939 3.3813479 2.2252822 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 224.0967134923 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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001857 0.000000 -0.000002 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724057. 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) = -231.544176482 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.005166325 -0.017109105 0.010376061 2 6 0.026784061 0.021970655 -0.031309222 3 6 0.007605457 0.004566076 -0.004165393 4 6 -0.005994869 -0.000583351 0.007730957 5 6 -0.038701603 -0.002824036 0.025972414 6 6 0.016547780 -0.008887585 -0.008617705 7 1 -0.005469578 -0.004385274 0.001994151 8 1 0.001798176 -0.001147594 0.004222846 9 1 0.006959862 0.006029986 -0.015209708 10 1 -0.006699604 -0.000594013 0.008461429 11 1 -0.010284840 -0.003451632 0.012047892 12 1 0.008313124 0.005090189 -0.004670436 13 1 0.012906584 0.005329201 -0.008238137 14 1 -0.016668461 -0.002916316 0.005458473 15 1 0.003830141 -0.000864213 -0.006140460 16 1 0.004240095 -0.000222987 0.002086837 ------------------------------------------------------------------- Cartesian Forces: Max 0.038701603 RMS 0.012032599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020333928 RMS 0.008783119 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 --- -0.23452 0.00627 0.01107 0.01804 0.01905 Eigenvalues --- 0.02125 0.03354 0.04287 0.05175 0.05625 Eigenvalues --- 0.05676 0.05727 0.06154 0.07311 0.07326 Eigenvalues --- 0.07781 0.07859 0.08095 0.08098 0.08185 Eigenvalues --- 0.08351 0.10081 0.12371 0.15590 0.15806 Eigenvalues --- 0.15906 0.17466 0.32047 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34467 0.34598 0.38580 0.39315 0.40708 Eigenvalues --- 0.41676 0.524331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58917 -0.53506 -0.17123 -0.17123 0.16924 R1 D35 D18 D36 D21 1 0.16924 -0.14803 0.14803 -0.14079 0.14078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05404 0.16924 -0.00096 -0.23452 2 R2 -0.57692 -0.53506 0.00000 0.00627 3 R3 0.00400 -0.00499 -0.03691 0.01107 4 R4 0.00293 -0.00473 0.00000 0.01804 5 R5 -0.05449 -0.17123 0.00000 0.01905 6 R6 -0.00004 0.02152 -0.01004 0.02125 7 R7 0.57778 0.58917 0.00000 0.03354 8 R8 -0.00306 -0.00217 0.00000 0.04287 9 R9 -0.00416 -0.00591 -0.01761 0.05175 10 R10 -0.05449 -0.17123 0.00000 0.05625 11 R11 -0.00306 -0.00217 0.00000 0.05676 12 R12 -0.00416 -0.00591 0.00118 0.05727 13 R13 0.05404 0.16924 -0.00166 0.06154 14 R14 -0.00004 0.02152 0.00367 0.07311 15 R15 0.00400 -0.00499 0.00000 0.07326 16 R16 0.00293 -0.00473 0.01040 0.07781 17 A1 0.11240 0.10643 0.00000 0.07859 18 A2 -0.02018 -0.01580 -0.00010 0.08095 19 A3 -0.01254 -0.02279 0.00000 0.08098 20 A4 0.03844 0.00177 -0.00372 0.08185 21 A5 0.00021 0.02203 -0.00762 0.08351 22 A6 -0.01932 -0.00652 0.00000 0.10081 23 A7 -0.00005 -0.05120 0.00000 0.12371 24 A8 -0.00944 0.03272 -0.02091 0.15590 25 A9 0.00942 0.01720 0.00000 0.15806 26 A10 -0.11151 -0.11626 0.00597 0.15906 27 A11 0.02480 0.03240 0.00000 0.17466 28 A12 0.03408 0.03124 0.00978 0.32047 29 A13 -0.00182 0.00889 -0.00939 0.34413 30 A14 -0.03948 -0.02214 0.00118 0.34436 31 A15 0.02824 0.01154 0.00000 0.34437 32 A16 -0.11151 -0.11626 0.00000 0.34437 33 A17 -0.00183 0.00888 0.00042 0.34441 34 A18 -0.03947 -0.02214 0.00000 0.34441 35 A19 0.02480 0.03240 0.00000 0.34441 36 A20 0.03408 0.03124 -0.00711 0.34467 37 A21 0.02824 0.01154 0.00000 0.34598 38 A22 -0.00005 -0.05120 0.00000 0.38580 39 A23 0.00942 0.01720 0.01256 0.39315 40 A24 -0.00944 0.03272 0.00000 0.40708 41 A25 0.11241 0.10643 -0.01173 0.41676 42 A26 0.03844 0.00177 -0.06175 0.52433 43 A27 0.00021 0.02202 0.000001000.00000 44 A28 -0.02018 -0.01580 0.000001000.00000 45 A29 -0.01254 -0.02279 0.000001000.00000 46 A30 -0.01932 -0.00652 0.000001000.00000 47 D1 0.05853 0.06277 0.000001000.00000 48 D2 0.05828 0.07119 0.000001000.00000 49 D3 0.16969 0.12779 0.000001000.00000 50 D4 0.16944 0.13621 0.000001000.00000 51 D5 -0.00523 -0.02184 0.000001000.00000 52 D6 -0.00548 -0.01342 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00421 -0.00182 0.000001000.00000 55 D9 -0.01230 -0.00214 0.000001000.00000 56 D10 0.00421 0.00182 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00809 -0.00032 0.000001000.00000 59 D13 0.01230 0.00214 0.000001000.00000 60 D14 0.00809 0.00032 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06030 0.05617 0.000001000.00000 63 D17 -0.00250 0.00400 0.000001000.00000 64 D18 0.16925 0.14803 0.000001000.00000 65 D19 0.05906 0.04893 0.000001000.00000 66 D20 -0.00374 -0.00325 0.000001000.00000 67 D21 0.16801 0.14078 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01288 -0.00520 0.000001000.00000 70 D24 -0.00201 0.00078 0.000001000.00000 71 D25 0.01288 0.00520 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01087 0.00598 0.000001000.00000 74 D28 0.00201 -0.00078 0.000001000.00000 75 D29 -0.01087 -0.00598 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.06030 -0.05617 0.000001000.00000 78 D32 -0.05906 -0.04893 0.000001000.00000 79 D33 0.00249 -0.00400 0.000001000.00000 80 D34 0.00373 0.00325 0.000001000.00000 81 D35 -0.16925 -0.14803 0.000001000.00000 82 D36 -0.16801 -0.14079 0.000001000.00000 83 D37 -0.05852 -0.06276 0.000001000.00000 84 D38 -0.16969 -0.12778 0.000001000.00000 85 D39 0.00523 0.02185 0.000001000.00000 86 D40 -0.05827 -0.07118 0.000001000.00000 87 D41 -0.16944 -0.13620 0.000001000.00000 88 D42 0.00548 0.01343 0.000001000.00000 RFO step: Lambda0=3.939486839D-06 Lambda=-4.23872408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07394946 RMS(Int)= 0.00369889 Iteration 2 RMS(Cart)= 0.00420632 RMS(Int)= 0.00144589 Iteration 3 RMS(Cart)= 0.00001944 RMS(Int)= 0.00144580 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61976 -0.01947 0.00000 -0.00882 -0.00881 2.61095 R2 4.72596 0.00986 0.00000 -0.11091 -0.11064 4.61532 R3 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R4 2.04031 -0.00467 0.00000 -0.00864 -0.00864 2.03167 R5 2.59391 -0.00981 0.00000 0.00203 0.00203 2.59594 R6 2.04904 -0.01073 0.00000 -0.01254 -0.01254 2.03650 R7 4.84505 0.01159 0.00000 -0.13839 -0.13865 4.70639 R8 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R9 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R10 2.59391 -0.00981 0.00000 0.00203 0.00203 2.59594 R11 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R12 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R13 2.61976 -0.01947 0.00000 -0.00882 -0.00881 2.61095 R14 2.04904 -0.01073 0.00000 -0.01254 -0.01254 2.03650 R15 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R16 2.04031 -0.00467 0.00000 -0.00864 -0.00864 2.03167 A1 1.53125 0.01133 0.00000 0.05981 0.06222 1.59348 A2 2.10931 -0.00073 0.00000 0.00690 0.00707 2.11638 A3 2.08852 -0.00088 0.00000 -0.00503 -0.00446 2.08406 A4 1.70383 0.00242 0.00000 -0.02841 -0.03001 1.67382 A5 1.78129 -0.01416 0.00000 -0.04817 -0.04891 1.73238 A6 2.03376 0.00162 0.00000 0.00363 0.00256 2.03632 A7 2.16210 0.00819 0.00000 -0.02945 -0.03049 2.13161 A8 2.05342 -0.00484 0.00000 0.01014 0.00900 2.06242 A9 2.05850 -0.00448 0.00000 0.00841 0.00727 2.06577 A10 1.50787 0.01119 0.00000 0.06597 0.06819 1.57606 A11 2.08264 -0.00154 0.00000 0.00214 0.00316 2.08580 A12 2.10335 -0.00090 0.00000 0.01288 0.01345 2.11680 A13 1.89379 -0.01814 0.00000 -0.09860 -0.09988 1.79390 A14 1.82900 -0.00208 0.00000 -0.06534 -0.06756 1.76144 A15 1.95181 0.00691 0.00000 0.03806 0.03216 1.98397 A16 1.50787 0.01119 0.00000 0.06597 0.06819 1.57606 A17 1.89378 -0.01814 0.00000 -0.09860 -0.09988 1.79390 A18 1.82900 -0.00208 0.00000 -0.06534 -0.06756 1.76144 A19 2.08264 -0.00154 0.00000 0.00214 0.00316 2.08580 A20 2.10335 -0.00090 0.00000 0.01288 0.01345 2.11680 A21 1.95181 0.00691 0.00000 0.03806 0.03216 1.98397 A22 2.16210 0.00819 0.00000 -0.02945 -0.03049 2.13161 A23 2.05850 -0.00448 0.00000 0.00841 0.00727 2.06577 A24 2.05342 -0.00484 0.00000 0.01014 0.00900 2.06242 A25 1.53125 0.01133 0.00000 0.05981 0.06223 1.59348 A26 1.70383 0.00242 0.00000 -0.02841 -0.03001 1.67382 A27 1.78129 -0.01416 0.00000 -0.04817 -0.04891 1.73239 A28 2.10931 -0.00073 0.00000 0.00690 0.00707 2.11638 A29 2.08852 -0.00088 0.00000 -0.00503 -0.00446 2.08406 A30 2.03376 0.00162 0.00000 0.00363 0.00256 2.03632 D1 1.67335 -0.02033 0.00000 -0.12361 -0.12302 1.55033 D2 -1.31995 -0.01081 0.00000 -0.03684 -0.03675 -1.35671 D3 -2.90767 -0.01077 0.00000 -0.12072 -0.11988 -3.02755 D4 0.38221 -0.00125 0.00000 -0.03395 -0.03361 0.34860 D5 -0.11733 -0.01044 0.00000 -0.10196 -0.10197 -0.21929 D6 -3.11063 -0.00091 0.00000 -0.01519 -0.01570 -3.12633 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10894 0.00084 0.00000 0.01391 0.01358 2.12253 D9 -2.09210 -0.00054 0.00000 -0.00450 -0.00383 -2.09593 D10 -2.10894 -0.00084 0.00000 -0.01391 -0.01358 -2.12252 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08214 -0.00138 0.00000 -0.01841 -0.01741 2.06473 D13 2.09210 0.00054 0.00000 0.00450 0.00383 2.09593 D14 -2.08214 0.00138 0.00000 0.01841 0.01741 -2.06473 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.66094 0.02031 0.00000 0.12093 0.12024 -1.54070 D17 0.24551 0.00558 0.00000 0.04520 0.04473 0.29024 D18 2.78859 0.01618 0.00000 0.15667 0.15623 2.94482 D19 1.33196 0.01074 0.00000 0.03405 0.03394 1.36590 D20 -3.04478 -0.00399 0.00000 -0.04168 -0.04157 -3.08635 D21 -0.50170 0.00661 0.00000 0.06979 0.06993 -0.43177 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09027 0.00012 0.00000 0.01361 0.01136 2.10164 D24 -2.10545 -0.00191 0.00000 -0.02572 -0.02381 -2.12926 D25 -2.09027 -0.00012 0.00000 -0.01361 -0.01136 -2.10163 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.08746 -0.00203 0.00000 -0.03933 -0.03517 2.05229 D28 2.10545 0.00191 0.00000 0.02572 0.02381 2.12926 D29 -2.08746 0.00203 0.00000 0.03933 0.03517 -2.05229 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.66094 -0.02031 0.00000 -0.12093 -0.12024 1.54070 D32 -1.33196 -0.01074 0.00000 -0.03405 -0.03394 -1.36590 D33 -0.24551 -0.00558 0.00000 -0.04520 -0.04473 -0.29024 D34 3.04478 0.00399 0.00000 0.04168 0.04157 3.08635 D35 -2.78859 -0.01618 0.00000 -0.15667 -0.15623 -2.94481 D36 0.50170 -0.00661 0.00000 -0.06979 -0.06993 0.43177 D37 -1.67334 0.02033 0.00000 0.12361 0.12302 -1.55033 D38 2.90768 0.01077 0.00000 0.12072 0.11988 3.02755 D39 0.11733 0.01044 0.00000 0.10196 0.10196 0.21930 D40 1.31995 0.01081 0.00000 0.03684 0.03675 1.35670 D41 -0.38221 0.00125 0.00000 0.03395 0.03361 -0.34860 D42 3.11063 0.00091 0.00000 0.01519 0.01570 3.12633 Item Value Threshold Converged? Maximum Force 0.020334 0.000450 NO RMS Force 0.008783 0.000300 NO Maximum Displacement 0.221200 0.001800 NO RMS Displacement 0.074661 0.001200 NO Predicted change in Energy=-2.510882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769079 2.751253 0.126550 2 6 0 1.351139 1.500404 0.201050 3 6 0 0.992258 0.476195 -0.641137 4 6 0 -0.810528 -0.206387 0.935796 5 6 0 -0.462122 0.813855 1.787146 6 6 0 -0.998820 2.081880 1.672965 7 1 0 1.130553 3.570542 0.719950 8 1 0 0.165993 3.002880 -0.727174 9 1 0 1.939809 1.264300 1.072310 10 1 0 0.448247 0.697550 -1.543474 11 1 0 1.569160 -0.430197 -0.695898 12 1 0 -1.699409 -0.115610 0.335123 13 1 0 -0.528748 -1.224521 1.139184 14 1 0 0.401984 0.682039 2.417476 15 1 0 -0.797282 2.840613 2.406265 16 1 0 -1.852319 2.238692 1.038284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381654 0.000000 3 C 2.411439 1.373710 0.000000 4 C 3.449300 2.850577 2.490516 0.000000 5 C 2.833187 2.504989 2.850578 1.373710 0.000000 6 C 2.442320 2.833188 3.449302 2.411439 1.381654 7 H 1.074255 2.145551 3.383292 4.252009 3.357804 8 H 1.075115 2.126877 2.659746 3.744123 3.392369 9 H 2.115680 1.077669 2.110655 3.121844 2.546206 10 H 2.666385 2.122064 1.076642 2.923764 3.454755 11 H 3.382037 2.139923 1.075808 2.894034 3.440827 12 H 3.788910 3.454753 2.923763 1.076642 2.122064 13 H 4.303087 3.440827 2.894035 1.075808 2.139923 14 H 3.108818 2.546206 3.121844 2.110655 1.077669 15 H 2.767413 3.357804 4.252010 3.383293 2.145551 16 H 2.822358 3.392370 3.744125 2.659746 2.126877 6 7 8 9 10 6 C 0.000000 7 H 2.767415 0.000000 8 H 2.822357 1.829422 0.000000 9 H 3.108820 2.469374 3.067120 0.000000 10 H 3.788912 3.720580 2.461820 3.064032 0.000000 11 H 4.303088 4.266488 3.708891 2.476946 1.801845 12 H 2.666385 4.663100 3.785918 3.961250 2.966948 13 H 3.382037 5.091333 4.672994 3.506062 3.441734 14 H 2.115680 3.428682 3.915459 2.124478 3.961251 15 H 1.074255 2.663270 3.282175 3.428684 4.663101 16 H 1.075115 3.282178 2.788263 3.915461 3.785921 11 12 13 14 15 11 H 0.000000 12 H 3.441731 0.000000 13 H 2.898223 1.801845 0.000000 14 H 3.506062 3.064032 2.476946 0.000000 15 H 5.091333 3.720581 4.266488 2.469374 0.000000 16 H 4.672995 2.461819 3.708890 3.067120 1.829422 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 -1.221158 1.206911 0.202400 2 6 0 -1.252494 -0.003038 -0.463940 3 6 0 -1.245260 -1.204408 0.202197 4 6 0 1.245256 -1.204411 0.202197 5 6 0 1.252494 -0.003042 -0.463940 6 6 0 1.221162 1.206907 0.202400 7 1 0 -1.331632 2.136515 -0.324529 8 1 0 -1.394129 1.229978 1.263259 9 1 0 -1.062239 -0.004716 -1.524680 10 1 0 -1.483477 -1.230193 1.251838 11 1 0 -1.449114 -2.128330 -0.309833 12 1 0 1.483471 -1.230198 1.251838 13 1 0 1.449109 -2.128334 -0.309833 14 1 0 1.062239 -0.004719 -1.524680 15 1 0 1.331638 2.136512 -0.324528 16 1 0 1.394134 1.229973 1.263259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804766 3.4220976 2.2632780 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 224.9222697363 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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001302 0.000000 -0.000001 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=4724281. 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) = -231.568973847 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 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 -0.004883617 -0.012469314 0.013931920 2 6 0.009559797 0.014239553 -0.025890730 3 6 0.002241389 -0.001307667 0.004183217 4 6 0.004245833 -0.000548721 0.002429759 5 6 -0.029841318 -0.000678688 0.008574219 6 6 0.017952711 -0.003822944 -0.006043418 7 1 -0.002050232 -0.002210018 0.000741937 8 1 0.000190125 0.000501598 0.001593385 9 1 0.006120589 0.003321707 -0.007945306 10 1 -0.004449827 -0.000071407 0.004182035 11 1 -0.005224302 -0.001434998 0.007888035 12 1 0.004075156 0.003156381 -0.003274884 13 1 0.008050596 0.003591178 -0.003723789 14 1 -0.008894634 -0.002363460 0.005188823 15 1 0.001655257 -0.000807068 -0.002499310 16 1 0.001252476 0.000903870 0.000664107 ------------------------------------------------------------------- Cartesian Forces: Max 0.029841318 RMS 0.008203425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013873325 RMS 0.005609692 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 --- -0.23377 0.00607 0.01449 0.01759 0.01944 Eigenvalues --- 0.02306 0.03568 0.04485 0.05559 0.05718 Eigenvalues --- 0.05766 0.05968 0.06457 0.07317 0.07490 Eigenvalues --- 0.07737 0.07785 0.07874 0.08000 0.08429 Eigenvalues --- 0.08599 0.09664 0.12963 0.15515 0.15523 Eigenvalues --- 0.15725 0.17633 0.31966 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34598 0.38601 0.39248 0.40632 Eigenvalues --- 0.41696 0.518741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59375 -0.53495 -0.17124 -0.17124 0.16890 R1 D35 D18 D36 D21 1 0.16890 -0.14495 0.14495 -0.14090 0.14090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05415 0.16890 -0.00182 -0.23377 2 R2 -0.57694 -0.53495 0.00000 0.00607 3 R3 0.00406 -0.00500 -0.02751 0.01449 4 R4 0.00298 -0.00469 0.00000 0.01759 5 R5 -0.05428 -0.17124 0.00000 0.01944 6 R6 -0.00002 0.02161 -0.01444 0.02306 7 R7 0.57697 0.59375 0.00000 0.03568 8 R8 -0.00303 -0.00207 0.00000 0.04485 9 R9 -0.00411 -0.00587 -0.01295 0.05559 10 R10 -0.05428 -0.17124 -0.00751 0.05718 11 R11 -0.00303 -0.00207 0.00000 0.05766 12 R12 -0.00411 -0.00587 0.00000 0.05968 13 R13 0.05415 0.16890 0.00095 0.06457 14 R14 -0.00002 0.02162 0.00299 0.07317 15 R15 0.00406 -0.00500 0.00000 0.07490 16 R16 0.00298 -0.00469 0.00000 0.07737 17 A1 0.11080 0.10457 -0.00456 0.07785 18 A2 -0.02090 -0.01626 0.00000 0.07874 19 A3 -0.01086 -0.02111 -0.00086 0.08000 20 A4 0.03768 0.00151 -0.00145 0.08429 21 A5 0.00203 0.02381 0.00098 0.08599 22 A6 -0.01769 -0.00535 0.00000 0.09664 23 A7 -0.00004 -0.04964 0.00000 0.12963 24 A8 -0.00955 0.03101 0.00001 0.15515 25 A9 0.00954 0.01690 0.00735 0.15523 26 A10 -0.11026 -0.11043 0.00847 0.15725 27 A11 0.01783 0.02541 0.00000 0.17633 28 A12 0.03023 0.02616 0.00991 0.31966 29 A13 -0.00263 0.00865 -0.00295 0.34422 30 A14 -0.03793 -0.02278 0.00000 0.34437 31 A15 0.02309 0.00801 0.00000 0.34437 32 A16 -0.11026 -0.11043 -0.00073 0.34438 33 A17 -0.00263 0.00865 0.00000 0.34441 34 A18 -0.03793 -0.02278 0.00000 0.34441 35 A19 0.01783 0.02541 0.00015 0.34444 36 A20 0.03023 0.02616 -0.00314 0.34463 37 A21 0.02309 0.00801 0.00000 0.34598 38 A22 -0.00004 -0.04964 0.00000 0.38601 39 A23 0.00954 0.01690 0.00699 0.39248 40 A24 -0.00955 0.03101 0.00000 0.40632 41 A25 0.11080 0.10457 -0.00603 0.41696 42 A26 0.03768 0.00151 -0.03484 0.51874 43 A27 0.00203 0.02381 0.000001000.00000 44 A28 -0.02090 -0.01626 0.000001000.00000 45 A29 -0.01086 -0.02111 0.000001000.00000 46 A30 -0.01769 -0.00535 0.000001000.00000 47 D1 0.06061 0.06649 0.000001000.00000 48 D2 0.05963 0.07232 0.000001000.00000 49 D3 0.17089 0.13093 0.000001000.00000 50 D4 0.16990 0.13676 0.000001000.00000 51 D5 -0.00447 -0.01875 0.000001000.00000 52 D6 -0.00545 -0.01293 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00270 -0.00212 0.000001000.00000 55 D9 -0.01150 -0.00241 0.000001000.00000 56 D10 0.00270 0.00212 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00880 -0.00029 0.000001000.00000 59 D13 0.01150 0.00241 0.000001000.00000 60 D14 0.00880 0.00029 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06157 0.05290 0.000001000.00000 63 D17 -0.00342 0.00207 0.000001000.00000 64 D18 0.17079 0.14495 0.000001000.00000 65 D19 0.06009 0.04885 0.000001000.00000 66 D20 -0.00490 -0.00198 0.000001000.00000 67 D21 0.16931 0.14090 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01126 -0.00190 0.000001000.00000 70 D24 -0.00076 0.00153 0.000001000.00000 71 D25 0.01126 0.00190 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01050 0.00343 0.000001000.00000 74 D28 0.00076 -0.00153 0.000001000.00000 75 D29 -0.01050 -0.00343 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.06157 -0.05290 0.000001000.00000 78 D32 -0.06010 -0.04885 0.000001000.00000 79 D33 0.00342 -0.00207 0.000001000.00000 80 D34 0.00490 0.00198 0.000001000.00000 81 D35 -0.17079 -0.14495 0.000001000.00000 82 D36 -0.16931 -0.14090 0.000001000.00000 83 D37 -0.06060 -0.06649 0.000001000.00000 84 D38 -0.17088 -0.13093 0.000001000.00000 85 D39 0.00447 0.01875 0.000001000.00000 86 D40 -0.05962 -0.07232 0.000001000.00000 87 D41 -0.16990 -0.13676 0.000001000.00000 88 D42 0.00545 0.01293 0.000001000.00000 RFO step: Lambda0=1.421960833D-05 Lambda=-2.82150466D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06561121 RMS(Int)= 0.00219082 Iteration 2 RMS(Cart)= 0.00300676 RMS(Int)= 0.00069325 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00069324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 -0.01084 0.00000 -0.00438 -0.00437 2.60657 R2 4.61532 0.00121 0.00000 -0.15746 -0.15737 4.45795 R3 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 R4 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R5 2.59594 -0.00592 0.00000 -0.00377 -0.00377 2.59216 R6 2.03650 -0.00381 0.00000 -0.00100 -0.00100 2.03550 R7 4.70639 0.00087 0.00000 -0.16646 -0.16656 4.53984 R8 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R9 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R10 2.59594 -0.00592 0.00000 -0.00377 -0.00377 2.59216 R11 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R12 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R13 2.61095 -0.01084 0.00000 -0.00438 -0.00437 2.60657 R14 2.03650 -0.00381 0.00000 -0.00100 -0.00100 2.03550 R15 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 R16 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 A1 1.59348 0.00750 0.00000 0.05633 0.05639 1.64987 A2 2.11638 -0.00087 0.00000 -0.00098 -0.00144 2.11493 A3 2.08406 0.00013 0.00000 0.00022 0.00102 2.08508 A4 1.67382 0.00269 0.00000 -0.00114 -0.00131 1.67251 A5 1.73238 -0.00983 0.00000 -0.05004 -0.05018 1.68220 A6 2.03632 0.00051 0.00000 -0.00147 -0.00186 2.03446 A7 2.13161 0.00732 0.00000 -0.00456 -0.00502 2.12659 A8 2.06242 -0.00429 0.00000 -0.00213 -0.00257 2.05985 A9 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A10 1.57606 0.00753 0.00000 0.05835 0.05841 1.63447 A11 2.08580 -0.00038 0.00000 0.00252 0.00366 2.08946 A12 2.11680 -0.00106 0.00000 -0.00058 -0.00027 2.11654 A13 1.79390 -0.01238 0.00000 -0.08438 -0.08468 1.70922 A14 1.76144 -0.00071 0.00000 -0.03563 -0.03598 1.72546 A15 1.98397 0.00368 0.00000 0.02441 0.02150 2.00547 A16 1.57606 0.00753 0.00000 0.05835 0.05841 1.63447 A17 1.79390 -0.01238 0.00000 -0.08438 -0.08468 1.70922 A18 1.76144 -0.00071 0.00000 -0.03563 -0.03598 1.72546 A19 2.08580 -0.00038 0.00000 0.00252 0.00366 2.08946 A20 2.11680 -0.00106 0.00000 -0.00057 -0.00026 2.11654 A21 1.98397 0.00368 0.00000 0.02441 0.02150 2.00547 A22 2.13161 0.00732 0.00000 -0.00456 -0.00502 2.12659 A23 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A24 2.06242 -0.00429 0.00000 -0.00213 -0.00257 2.05985 A25 1.59348 0.00750 0.00000 0.05633 0.05639 1.64987 A26 1.67382 0.00269 0.00000 -0.00114 -0.00131 1.67251 A27 1.73239 -0.00983 0.00000 -0.05004 -0.05018 1.68220 A28 2.11638 -0.00087 0.00000 -0.00098 -0.00144 2.11494 A29 2.08406 0.00013 0.00000 0.00022 0.00102 2.08508 A30 2.03632 0.00051 0.00000 -0.00147 -0.00186 2.03446 D1 1.55033 -0.01387 0.00000 -0.10419 -0.10421 1.44611 D2 -1.35671 -0.00790 0.00000 -0.04905 -0.04905 -1.40575 D3 -3.02755 -0.00619 0.00000 -0.07095 -0.07094 -3.09850 D4 0.34860 -0.00021 0.00000 -0.01581 -0.01578 0.33282 D5 -0.21929 -0.00687 0.00000 -0.07902 -0.07912 -0.29842 D6 -3.12633 -0.00090 0.00000 -0.02388 -0.02396 3.13290 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.12253 0.00038 0.00000 0.00653 0.00698 2.12950 D9 -2.09593 -0.00046 0.00000 -0.00554 -0.00471 -2.10064 D10 -2.12252 -0.00038 0.00000 -0.00653 -0.00698 -2.12950 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06473 -0.00084 0.00000 -0.01207 -0.01169 2.05304 D13 2.09593 0.00046 0.00000 0.00554 0.00471 2.10064 D14 -2.06473 0.00084 0.00000 0.01207 0.01169 -2.05304 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.54070 0.01377 0.00000 0.10310 0.10308 -1.43762 D17 0.29024 0.00378 0.00000 0.03991 0.03980 0.33004 D18 2.94482 0.01006 0.00000 0.10874 0.10884 3.05365 D19 1.36590 0.00777 0.00000 0.04815 0.04816 1.41406 D20 -3.08635 -0.00222 0.00000 -0.01504 -0.01512 -3.10146 D21 -0.43177 0.00406 0.00000 0.05379 0.05392 -0.37785 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10164 -0.00011 0.00000 0.00639 0.00482 2.10646 D24 -2.12926 -0.00056 0.00000 -0.00836 -0.00762 -2.13688 D25 -2.10163 0.00011 0.00000 -0.00639 -0.00482 -2.10645 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.05229 -0.00045 0.00000 -0.01475 -0.01244 2.03985 D28 2.12926 0.00056 0.00000 0.00836 0.00762 2.13688 D29 -2.05229 0.00045 0.00000 0.01475 0.01244 -2.03985 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.54070 -0.01377 0.00000 -0.10310 -0.10308 1.43762 D32 -1.36590 -0.00777 0.00000 -0.04815 -0.04816 -1.41406 D33 -0.29024 -0.00378 0.00000 -0.03991 -0.03980 -0.33004 D34 3.08635 0.00222 0.00000 0.01504 0.01511 3.10146 D35 -2.94481 -0.01006 0.00000 -0.10874 -0.10884 -3.05365 D36 0.43177 -0.00406 0.00000 -0.05379 -0.05392 0.37785 D37 -1.55033 0.01387 0.00000 0.10419 0.10421 -1.44611 D38 3.02755 0.00619 0.00000 0.07094 0.07094 3.09850 D39 0.21930 0.00687 0.00000 0.07902 0.07912 0.29842 D40 1.35670 0.00790 0.00000 0.04905 0.04905 1.40575 D41 -0.34860 0.00021 0.00000 0.01581 0.01578 -0.33282 D42 3.12633 0.00090 0.00000 0.02388 0.02396 -3.13290 Item Value Threshold Converged? Maximum Force 0.013873 0.000450 NO RMS Force 0.005610 0.000300 NO Maximum Displacement 0.196541 0.001800 NO RMS Displacement 0.065682 0.001200 NO Predicted change in Energy=-1.476770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741591 2.736392 0.154451 2 6 0 1.376173 1.511918 0.177825 3 6 0 0.962664 0.467321 -0.609210 4 6 0 -0.776322 -0.191105 0.911915 5 6 0 -0.489181 0.805645 1.809487 6 6 0 -0.966028 2.089842 1.648139 7 1 0 1.097809 3.557826 0.745235 8 1 0 0.094751 2.980836 -0.667873 9 1 0 2.025728 1.294386 1.009087 10 1 0 0.344242 0.658962 -1.467545 11 1 0 1.510399 -0.455317 -0.643579 12 1 0 -1.609511 -0.080781 0.241441 13 1 0 -0.468004 -1.204393 1.086970 14 1 0 0.327972 0.651570 2.494147 15 1 0 -0.767489 2.851575 2.376847 16 1 0 -1.785797 2.268810 0.977080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379340 0.000000 3 C 2.404316 1.371713 0.000000 4 C 3.383496 2.841199 2.402377 0.000000 5 C 2.825195 2.576954 2.841199 1.371713 0.000000 6 C 2.359045 2.825195 3.383497 2.404316 1.379340 7 H 1.072693 2.141304 3.376982 4.194596 3.350473 8 H 1.074417 2.124846 2.659788 3.649070 3.348096 9 H 2.111585 1.077143 2.105475 3.172949 2.684078 10 H 2.665422 2.121240 1.075133 2.764075 3.384531 11 H 3.378598 2.136055 1.073525 2.778211 3.406740 12 H 3.670382 3.384530 2.764074 1.075133 2.121240 13 H 4.226404 3.406740 2.778212 1.073525 2.136055 14 H 3.160971 2.684077 3.172949 2.105475 1.077143 15 H 2.688798 3.350473 4.194596 3.376982 2.141304 16 H 2.698711 3.348097 3.649070 2.659787 2.124846 6 7 8 9 10 6 C 0.000000 7 H 2.688799 0.000000 8 H 2.698710 1.826449 0.000000 9 H 3.160972 2.460450 3.063491 0.000000 10 H 3.670383 3.723932 2.468364 3.060206 0.000000 11 H 4.226404 4.266655 3.716422 2.461366 1.811204 12 H 2.665421 4.563206 3.620063 3.961732 2.699074 13 H 3.378597 5.024667 4.572998 3.531098 3.264565 14 H 2.111585 3.478169 3.934239 2.345419 3.961732 15 H 1.072693 2.576875 3.167095 3.478170 4.563206 16 H 1.074417 3.167097 2.597944 3.934241 3.620064 11 12 13 14 15 11 H 0.000000 12 H 3.264563 0.000000 13 H 2.733128 1.811204 0.000000 14 H 3.531098 3.060206 2.461366 0.000000 15 H 5.024667 3.723932 4.266655 2.460450 0.000000 16 H 4.572997 2.468363 3.716422 3.063491 1.826449 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 -1.179522 1.203303 0.200425 2 6 0 -1.288477 -0.002016 -0.461327 3 6 0 -1.201189 -1.200915 0.199444 4 6 0 1.201188 -1.200916 0.199443 5 6 0 1.288477 -0.002016 -0.461327 6 6 0 1.179523 1.203302 0.200425 7 1 0 -1.288437 2.134654 -0.320529 8 1 0 -1.298971 1.232927 1.267770 9 1 0 -1.172710 -0.003617 -1.532229 10 1 0 -1.349538 -1.234915 1.263750 11 1 0 -1.366564 -2.131273 -0.310008 12 1 0 1.349536 -1.234916 1.263750 13 1 0 1.366564 -2.131274 -0.310008 14 1 0 1.172709 -0.003617 -1.532229 15 1 0 1.288438 2.134654 -0.320529 16 1 0 1.298973 1.232926 1.267770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4941147 3.5235402 2.3112609 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 226.2636656748 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= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000145 0.000000 -0.000001 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=4724313. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.583867689 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -0.007172872 -0.008553765 0.013904053 2 6 0.005238485 0.008763390 -0.018842789 3 6 -0.001264214 -0.003038167 0.006104111 4 6 0.006861423 0.000038404 -0.001003639 5 6 -0.021000722 -0.001171386 0.004109187 6 6 0.016483258 0.000403016 -0.006788384 7 1 -0.000095102 -0.000625811 -0.000272821 8 1 0.000549563 0.000886674 0.000621321 9 1 0.004815846 0.002608162 -0.005886342 10 1 -0.002118496 -0.000161535 0.002143070 11 1 -0.002251840 -0.000749278 0.004240049 12 1 0.002130097 0.001447104 -0.001573244 13 1 0.004292006 0.001728378 -0.001483987 14 1 -0.006661582 -0.001737496 0.004153199 15 1 0.000002756 -0.000588778 -0.000358404 16 1 0.000191395 0.000751089 0.000934619 ------------------------------------------------------------------- Cartesian Forces: Max 0.021000722 RMS 0.006206948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010142975 RMS 0.003810702 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 --- -0.23333 0.00599 0.01387 0.01690 0.01963 Eigenvalues --- 0.02306 0.03711 0.04732 0.05513 0.05782 Eigenvalues --- 0.05889 0.06096 0.06579 0.07158 0.07448 Eigenvalues --- 0.07736 0.07893 0.07897 0.07943 0.08679 Eigenvalues --- 0.08849 0.09238 0.13628 0.15304 0.15342 Eigenvalues --- 0.15689 0.17994 0.31803 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34598 0.38558 0.39145 0.40597 Eigenvalues --- 0.41690 0.515641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59504 -0.53980 -0.17092 -0.17092 0.16862 R1 D35 D18 D36 D21 1 0.16862 -0.14387 0.14386 -0.14065 0.14065 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05439 0.16862 -0.00019 -0.23333 2 R2 -0.57737 -0.53980 0.00000 0.00599 3 R3 0.00421 -0.00501 -0.02279 0.01387 4 R4 0.00312 -0.00471 0.00000 0.01690 5 R5 -0.05387 -0.17092 0.00000 0.01963 6 R6 0.00009 0.02166 -0.00959 0.02306 7 R7 0.57829 0.59504 0.00000 0.03711 8 R8 -0.00289 -0.00209 0.00000 0.04732 9 R9 -0.00397 -0.00589 -0.00371 0.05513 10 R10 -0.05387 -0.17092 0.00000 0.05782 11 R11 -0.00289 -0.00209 0.00929 0.05889 12 R12 -0.00397 -0.00589 0.00000 0.06096 13 R13 0.05439 0.16862 0.00086 0.06579 14 R14 0.00009 0.02166 -0.00222 0.07158 15 R15 0.00421 -0.00501 0.00000 0.07448 16 R16 0.00312 -0.00471 0.00000 0.07736 17 A1 0.10924 0.10494 0.00081 0.07893 18 A2 -0.02420 -0.01858 0.00000 0.07897 19 A3 -0.00977 -0.02010 -0.00058 0.07943 20 A4 0.03912 0.00236 -0.00062 0.08679 21 A5 0.00276 0.02275 0.00042 0.08849 22 A6 -0.01695 -0.00515 0.00000 0.09238 23 A7 0.00020 -0.04824 0.00000 0.13628 24 A8 -0.00923 0.02996 0.00000 0.15304 25 A9 0.00925 0.01610 0.00282 0.15342 26 A10 -0.11065 -0.10458 -0.00691 0.15689 27 A11 0.01265 0.02081 0.00000 0.17994 28 A12 0.02911 0.02392 0.00758 0.31803 29 A13 -0.00101 0.00751 -0.00095 0.34424 30 A14 -0.03814 -0.02623 0.00000 0.34437 31 A15 0.01950 0.00612 0.00000 0.34437 32 A16 -0.11065 -0.10458 -0.00028 0.34438 33 A17 -0.00101 0.00751 0.00000 0.34441 34 A18 -0.03814 -0.02623 0.00000 0.34441 35 A19 0.01265 0.02081 -0.00014 0.34444 36 A20 0.02911 0.02392 -0.00124 0.34465 37 A21 0.01950 0.00612 0.00000 0.34598 38 A22 0.00020 -0.04824 0.00000 0.38558 39 A23 0.00925 0.01610 0.00655 0.39145 40 A24 -0.00923 0.02997 0.00000 0.40597 41 A25 0.10924 0.10494 -0.00216 0.41690 42 A26 0.03912 0.00236 -0.01990 0.51564 43 A27 0.00276 0.02275 0.000001000.00000 44 A28 -0.02420 -0.01858 0.000001000.00000 45 A29 -0.00977 -0.02010 0.000001000.00000 46 A30 -0.01695 -0.00515 0.000001000.00000 47 D1 0.06193 0.06509 0.000001000.00000 48 D2 0.05962 0.07049 0.000001000.00000 49 D3 0.17229 0.13029 0.000001000.00000 50 D4 0.16998 0.13570 0.000001000.00000 51 D5 -0.00371 -0.01941 0.000001000.00000 52 D6 -0.00602 -0.01400 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00009 -0.00071 0.000001000.00000 55 D9 -0.00971 -0.00158 0.000001000.00000 56 D10 -0.00009 0.00071 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00980 -0.00088 0.000001000.00000 59 D13 0.00971 0.00158 0.000001000.00000 60 D14 0.00980 0.00088 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05934 0.05096 0.000001000.00000 63 D17 -0.00539 0.00123 0.000001000.00000 64 D18 0.16921 0.14386 0.000001000.00000 65 D19 0.05872 0.04774 0.000001000.00000 66 D20 -0.00601 -0.00198 0.000001000.00000 67 D21 0.16858 0.14065 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00935 0.00154 0.000001000.00000 70 D24 0.00169 0.00357 0.000001000.00000 71 D25 0.00935 -0.00154 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01104 0.00203 0.000001000.00000 74 D28 -0.00169 -0.00357 0.000001000.00000 75 D29 -0.01104 -0.00203 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05935 -0.05096 0.000001000.00000 78 D32 -0.05872 -0.04775 0.000001000.00000 79 D33 0.00538 -0.00123 0.000001000.00000 80 D34 0.00601 0.00198 0.000001000.00000 81 D35 -0.16921 -0.14387 0.000001000.00000 82 D36 -0.16858 -0.14065 0.000001000.00000 83 D37 -0.06193 -0.06508 0.000001000.00000 84 D38 -0.17229 -0.13029 0.000001000.00000 85 D39 0.00371 0.01941 0.000001000.00000 86 D40 -0.05961 -0.07049 0.000001000.00000 87 D41 -0.16998 -0.13569 0.000001000.00000 88 D42 0.00602 0.01401 0.000001000.00000 RFO step: Lambda0=1.501024778D-07 Lambda=-2.01114478D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06183025 RMS(Int)= 0.00195181 Iteration 2 RMS(Cart)= 0.00281257 RMS(Int)= 0.00046522 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00046521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60657 -0.00467 0.00000 0.00125 0.00126 2.60783 R2 4.45795 -0.00199 0.00000 -0.16959 -0.16956 4.28839 R3 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R4 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R5 2.59216 -0.00253 0.00000 0.00122 0.00121 2.59337 R6 2.03550 -0.00217 0.00000 0.00044 0.00044 2.03594 R7 4.53984 -0.00118 0.00000 -0.17755 -0.17758 4.36226 R8 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R9 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R10 2.59216 -0.00253 0.00000 0.00122 0.00121 2.59337 R11 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R12 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R13 2.60657 -0.00467 0.00000 0.00125 0.00126 2.60783 R14 2.03550 -0.00217 0.00000 0.00044 0.00044 2.03594 R15 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R16 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 A1 1.64987 0.00526 0.00000 0.05468 0.05424 1.70410 A2 2.11493 -0.00089 0.00000 -0.00375 -0.00488 2.11006 A3 2.08508 0.00025 0.00000 -0.00043 0.00023 2.08532 A4 1.67251 0.00307 0.00000 0.01765 0.01773 1.69024 A5 1.68220 -0.00684 0.00000 -0.04610 -0.04600 1.63620 A6 2.03446 0.00006 0.00000 -0.00524 -0.00521 2.02925 A7 2.12659 0.00478 0.00000 -0.00278 -0.00316 2.12343 A8 2.05985 -0.00303 0.00000 -0.00453 -0.00472 2.05512 A9 2.06097 -0.00261 0.00000 -0.00304 -0.00327 2.05771 A10 1.63447 0.00504 0.00000 0.05647 0.05602 1.69050 A11 2.08946 0.00000 0.00000 0.00132 0.00247 2.09193 A12 2.11654 -0.00083 0.00000 -0.00298 -0.00312 2.11342 A13 1.70922 -0.00846 0.00000 -0.07364 -0.07357 1.63565 A14 1.72546 0.00080 0.00000 -0.01089 -0.01086 1.71460 A15 2.00547 0.00171 0.00000 0.01134 0.01015 2.01563 A16 1.63447 0.00504 0.00000 0.05647 0.05602 1.69050 A17 1.70922 -0.00846 0.00000 -0.07364 -0.07357 1.63564 A18 1.72546 0.00080 0.00000 -0.01089 -0.01086 1.71460 A19 2.08946 0.00000 0.00000 0.00132 0.00247 2.09193 A20 2.11654 -0.00083 0.00000 -0.00298 -0.00312 2.11342 A21 2.00547 0.00171 0.00000 0.01134 0.01015 2.01563 A22 2.12659 0.00478 0.00000 -0.00278 -0.00316 2.12343 A23 2.06097 -0.00261 0.00000 -0.00304 -0.00327 2.05771 A24 2.05985 -0.00303 0.00000 -0.00453 -0.00472 2.05512 A25 1.64987 0.00526 0.00000 0.05468 0.05424 1.70410 A26 1.67251 0.00307 0.00000 0.01765 0.01773 1.69024 A27 1.68220 -0.00684 0.00000 -0.04610 -0.04600 1.63620 A28 2.11494 -0.00089 0.00000 -0.00375 -0.00488 2.11006 A29 2.08508 0.00025 0.00000 -0.00043 0.00023 2.08531 A30 2.03446 0.00006 0.00000 -0.00524 -0.00521 2.02925 D1 1.44611 -0.01008 0.00000 -0.10140 -0.10150 1.34461 D2 -1.40575 -0.00620 0.00000 -0.05998 -0.06001 -1.46576 D3 -3.09850 -0.00332 0.00000 -0.04691 -0.04709 3.13759 D4 0.33282 0.00056 0.00000 -0.00550 -0.00561 0.32722 D5 -0.29842 -0.00526 0.00000 -0.07986 -0.07991 -0.37833 D6 3.13290 -0.00138 0.00000 -0.03844 -0.03842 3.09448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.12950 0.00047 0.00000 0.00825 0.00925 2.13876 D9 -2.10064 -0.00010 0.00000 -0.00194 -0.00112 -2.10176 D10 -2.12950 -0.00047 0.00000 -0.00825 -0.00925 -2.13875 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05304 -0.00057 0.00000 -0.01019 -0.01038 2.04267 D13 2.10064 0.00010 0.00000 0.00194 0.00112 2.10176 D14 -2.05304 0.00057 0.00000 0.01019 0.01038 -2.04267 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.43762 0.01014 0.00000 0.10033 0.10041 -1.33722 D17 0.33004 0.00329 0.00000 0.04834 0.04836 0.37839 D18 3.05365 0.00615 0.00000 0.07790 0.07805 3.13170 D19 1.41406 0.00619 0.00000 0.05865 0.05863 1.47269 D20 -3.10146 -0.00066 0.00000 0.00666 0.00658 -3.09489 D21 -0.37785 0.00220 0.00000 0.03622 0.03627 -0.34158 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10646 -0.00032 0.00000 0.00109 -0.00010 2.10635 D24 -2.13688 -0.00042 0.00000 -0.00776 -0.00786 -2.14474 D25 -2.10645 0.00032 0.00000 -0.00109 0.00010 -2.10635 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.03985 -0.00011 0.00000 -0.00884 -0.00776 2.03209 D28 2.13688 0.00042 0.00000 0.00776 0.00786 2.14474 D29 -2.03985 0.00011 0.00000 0.00884 0.00776 -2.03209 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.43762 -0.01014 0.00000 -0.10033 -0.10041 1.33722 D32 -1.41406 -0.00619 0.00000 -0.05865 -0.05863 -1.47269 D33 -0.33004 -0.00329 0.00000 -0.04834 -0.04836 -0.37839 D34 3.10146 0.00066 0.00000 -0.00667 -0.00658 3.09489 D35 -3.05365 -0.00615 0.00000 -0.07790 -0.07805 -3.13170 D36 0.37785 -0.00220 0.00000 -0.03622 -0.03627 0.34158 D37 -1.44611 0.01008 0.00000 0.10140 0.10150 -1.34461 D38 3.09850 0.00332 0.00000 0.04691 0.04709 -3.13759 D39 0.29842 0.00526 0.00000 0.07986 0.07991 0.37833 D40 1.40575 0.00620 0.00000 0.05998 0.06001 1.46576 D41 -0.33282 -0.00056 0.00000 0.00549 0.00561 -0.32722 D42 -3.13290 0.00138 0.00000 0.03844 0.03842 -3.09448 Item Value Threshold Converged? Maximum Force 0.010143 0.000450 NO RMS Force 0.003811 0.000300 NO Maximum Displacement 0.174662 0.001800 NO RMS Displacement 0.061752 0.001200 NO Predicted change in Energy=-1.026050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712132 2.722772 0.185732 2 6 0 1.391177 1.521852 0.152523 3 6 0 0.931210 0.454119 -0.576677 4 6 0 -0.739754 -0.178553 0.884948 5 6 0 -0.517036 0.799352 1.821674 6 6 0 -0.930538 2.100813 1.622607 7 1 0 1.080865 3.548121 0.762711 8 1 0 0.026209 2.964197 -0.604798 9 1 0 2.105061 1.327407 0.935654 10 1 0 0.251815 0.616749 -1.392943 11 1 0 1.471235 -0.472429 -0.603165 12 1 0 -1.519945 -0.054087 0.156851 13 1 0 -0.422291 -1.189369 1.053140 14 1 0 0.243753 0.622667 2.563776 15 1 0 -0.746806 2.856116 2.361411 16 1 0 -1.718090 2.303759 0.920974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380005 0.000000 3 C 2.403341 1.372355 0.000000 4 C 3.318819 2.822887 2.308406 0.000000 5 C 2.808327 2.636162 2.822887 1.372355 0.000000 6 C 2.269319 2.808328 3.318818 2.403341 1.380005 7 H 1.072414 2.138782 3.374790 4.149420 3.351182 8 H 1.074111 2.125331 2.668391 3.561308 3.296883 9 H 2.109426 1.077373 2.104211 3.219232 2.817670 10 H 2.671972 2.122692 1.074391 2.608543 3.310323 11 H 3.377559 2.134159 1.072763 2.681290 3.383858 12 H 3.562856 3.310322 2.608543 1.074391 2.122692 13 H 4.164631 3.383858 2.681290 1.072763 2.134158 14 H 3.207010 2.817669 3.219231 2.104211 1.077373 15 H 2.622949 3.351181 4.149420 3.374790 2.138782 16 H 2.573350 3.296883 3.561308 2.668391 2.125331 6 7 8 9 10 6 C 0.000000 7 H 2.622949 0.000000 8 H 2.573350 1.823006 0.000000 9 H 3.207011 2.451623 3.061650 0.000000 10 H 3.562856 3.731904 2.486480 3.059725 0.000000 11 H 4.164631 4.264133 3.728070 2.451348 1.815776 12 H 2.671972 4.484103 3.475735 3.956732 2.447654 13 H 3.377559 4.978718 4.494665 3.568679 3.114450 14 H 2.109426 3.535940 3.945878 2.571363 3.956732 15 H 1.072414 2.524895 3.067186 3.535941 4.484103 16 H 1.074111 3.067187 2.409717 3.945879 3.475735 11 12 13 14 15 11 H 0.000000 12 H 3.114449 0.000000 13 H 2.615873 1.815776 0.000000 14 H 3.568678 3.059725 2.451348 0.000000 15 H 4.978718 3.731904 4.264133 2.451623 0.000000 16 H 4.494665 2.486479 3.728069 3.061650 1.823006 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 -1.134660 1.202654 0.196105 2 6 0 -1.318081 -0.001678 -0.452242 3 6 0 -1.154203 -1.200607 0.195114 4 6 0 1.154203 -1.200607 0.195114 5 6 0 1.318081 -0.001677 -0.452242 6 6 0 1.134659 1.202654 0.196105 7 1 0 -1.262448 2.132455 -0.322751 8 1 0 -1.204859 1.242427 1.267181 9 1 0 -1.285682 -0.001689 -1.529128 10 1 0 -1.223827 -1.243980 1.266369 11 1 0 -1.307935 -2.131429 -0.315530 12 1 0 1.223827 -1.243980 1.266369 13 1 0 1.307937 -2.131428 -0.315530 14 1 0 1.285681 -0.001688 -1.529128 15 1 0 1.262447 2.132456 -0.322751 16 1 0 1.204859 1.242427 1.267181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045409 3.6401038 2.3575459 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 227.6234366373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000000 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724530. 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) = -231.593933321 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.007660162 -0.006148232 0.012624384 2 6 0.003037138 0.004665018 -0.014101208 3 6 -0.001709399 -0.002194401 0.006846429 4 6 0.007228475 0.001189719 -0.000971750 5 6 -0.014922609 -0.002134977 0.001608538 6 6 0.014379095 0.002196397 -0.006653753 7 1 0.000817361 0.000165022 -0.001038378 8 1 0.001402580 0.001116069 -0.000450739 9 1 0.003399257 0.001949741 -0.004895883 10 1 0.000066572 0.000186677 0.000351861 11 1 -0.000456324 -0.000157526 0.001628321 12 1 0.000245249 0.000254335 0.000195574 13 1 0.001577035 0.000612347 -0.000150296 14 1 -0.005424492 -0.001391163 0.002822432 15 1 -0.001056525 -0.000544491 0.000600752 16 1 -0.000923253 0.000235465 0.001583716 ------------------------------------------------------------------- Cartesian Forces: Max 0.014922609 RMS 0.004949154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007121445 RMS 0.002557778 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 --- -0.23290 0.00594 0.01528 0.01604 0.01977 Eigenvalues --- 0.02300 0.03835 0.04981 0.05382 0.05814 Eigenvalues --- 0.06170 0.06216 0.06547 0.06887 0.07114 Eigenvalues --- 0.07923 0.07997 0.08015 0.08059 0.08861 Eigenvalues --- 0.08961 0.09104 0.14360 0.15132 0.15165 Eigenvalues --- 0.15787 0.18398 0.31641 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34598 0.38501 0.39049 0.40579 Eigenvalues --- 0.41659 0.514081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58915 -0.55168 -0.17027 -0.17027 0.16832 R1 D35 D18 D36 D21 1 0.16832 -0.14527 0.14527 -0.14126 0.14126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05439 0.16832 0.00237 -0.23290 2 R2 -0.57734 -0.55168 0.00000 0.00594 3 R3 0.00432 -0.00504 -0.01610 0.01528 4 R4 0.00321 -0.00473 0.00000 0.01604 5 R5 -0.05349 -0.17027 0.00000 0.01977 6 R6 0.00016 0.02178 -0.00609 0.02300 7 R7 0.58098 0.58915 0.00000 0.03835 8 R8 -0.00280 -0.00214 0.00000 0.04981 9 R9 -0.00387 -0.00595 -0.00118 0.05382 10 R10 -0.05349 -0.17027 0.00000 0.05814 11 R11 -0.00280 -0.00214 0.00000 0.06170 12 R12 -0.00387 -0.00595 -0.00518 0.06216 13 R13 0.05439 0.16832 -0.00042 0.06547 14 R14 0.00016 0.02178 -0.00139 0.06887 15 R15 0.00432 -0.00504 0.00000 0.07114 16 R16 0.00321 -0.00473 0.00000 0.07923 17 A1 0.10797 0.10717 -0.00024 0.07997 18 A2 -0.02939 -0.02258 0.00000 0.08015 19 A3 -0.00963 -0.01990 -0.00016 0.08059 20 A4 0.04059 0.00407 0.00000 0.08861 21 A5 0.00323 0.02008 0.00033 0.08961 22 A6 -0.01701 -0.00602 -0.00014 0.09104 23 A7 0.00035 -0.04672 0.00000 0.14360 24 A8 -0.00859 0.02899 0.00000 0.15132 25 A9 0.00875 0.01483 0.00118 0.15165 26 A10 -0.11126 -0.09737 -0.00550 0.15787 27 A11 0.00905 0.01813 0.00000 0.18398 28 A12 0.03071 0.02379 0.00497 0.31641 29 A13 0.00084 0.00408 -0.00031 0.34425 30 A14 -0.03873 -0.03028 0.00000 0.34437 31 A15 0.01720 0.00542 0.00000 0.34437 32 A16 -0.11126 -0.09737 -0.00012 0.34438 33 A17 0.00083 0.00408 0.00000 0.34441 34 A18 -0.03873 -0.03028 0.00000 0.34441 35 A19 0.00905 0.01813 -0.00021 0.34444 36 A20 0.03071 0.02379 -0.00036 0.34466 37 A21 0.01720 0.00542 0.00000 0.34598 38 A22 0.00035 -0.04672 0.00000 0.38501 39 A23 0.00875 0.01483 0.00483 0.39049 40 A24 -0.00859 0.02899 0.00000 0.40579 41 A25 0.10797 0.10717 0.00024 0.41659 42 A26 0.04059 0.00407 -0.01278 0.51408 43 A27 0.00323 0.02008 0.000001000.00000 44 A28 -0.02939 -0.02258 0.000001000.00000 45 A29 -0.00963 -0.01990 0.000001000.00000 46 A30 -0.01701 -0.00602 0.000001000.00000 47 D1 0.06261 0.05952 0.000001000.00000 48 D2 0.05927 0.06606 0.000001000.00000 49 D3 0.17268 0.12723 0.000001000.00000 50 D4 0.16935 0.13377 0.000001000.00000 51 D5 -0.00300 -0.02304 0.000001000.00000 52 D6 -0.00634 -0.01650 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00378 0.00203 0.000001000.00000 55 D9 -0.00750 -0.00016 0.000001000.00000 56 D10 -0.00378 -0.00203 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01127 -0.00219 0.000001000.00000 59 D13 0.00750 0.00016 0.000001000.00000 60 D14 0.01127 0.00219 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05655 0.05206 0.000001000.00000 63 D17 -0.00711 0.00237 0.000001000.00000 64 D18 0.16704 0.14527 0.000001000.00000 65 D19 0.05674 0.04806 0.000001000.00000 66 D20 -0.00692 -0.00164 0.000001000.00000 67 D21 0.16723 0.14126 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00698 0.00488 0.000001000.00000 70 D24 0.00514 0.00684 0.000001000.00000 71 D25 0.00698 -0.00488 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01212 0.00195 0.000001000.00000 74 D28 -0.00514 -0.00684 0.000001000.00000 75 D29 -0.01212 -0.00195 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05655 -0.05206 0.000001000.00000 78 D32 -0.05674 -0.04806 0.000001000.00000 79 D33 0.00711 -0.00237 0.000001000.00000 80 D34 0.00692 0.00163 0.000001000.00000 81 D35 -0.16704 -0.14527 0.000001000.00000 82 D36 -0.16724 -0.14126 0.000001000.00000 83 D37 -0.06260 -0.05952 0.000001000.00000 84 D38 -0.17268 -0.12723 0.000001000.00000 85 D39 0.00300 0.02304 0.000001000.00000 86 D40 -0.05927 -0.06606 0.000001000.00000 87 D41 -0.16934 -0.13377 0.000001000.00000 88 D42 0.00634 0.01650 0.000001000.00000 RFO step: Lambda0=2.405324828D-05 Lambda=-1.17171749D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.05810816 RMS(Int)= 0.00208338 Iteration 2 RMS(Cart)= 0.00298159 RMS(Int)= 0.00051863 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00051861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60783 -0.00157 0.00000 0.00194 0.00194 2.60977 R2 4.28839 -0.00213 0.00000 -0.16755 -0.16754 4.12085 R3 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R4 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R5 2.59337 -0.00223 0.00000 0.00365 0.00365 2.59702 R6 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R7 4.36226 0.00060 0.00000 -0.18981 -0.18982 4.17244 R8 2.03030 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R9 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R10 2.59337 -0.00223 0.00000 0.00365 0.00365 2.59702 R11 2.03030 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R12 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R13 2.60783 -0.00157 0.00000 0.00194 0.00194 2.60977 R14 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R15 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R16 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 A1 1.70410 0.00362 0.00000 0.05578 0.05520 1.75930 A2 2.11006 -0.00088 0.00000 -0.00675 -0.00869 2.10137 A3 2.08532 -0.00001 0.00000 -0.00436 -0.00420 2.08112 A4 1.69024 0.00284 0.00000 0.03147 0.03153 1.72177 A5 1.63620 -0.00392 0.00000 -0.03253 -0.03222 1.60398 A6 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 A7 2.12343 0.00254 0.00000 -0.00877 -0.00918 2.11425 A8 2.05512 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A9 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A10 1.69050 0.00313 0.00000 0.06024 0.05964 1.75013 A11 2.09193 -0.00013 0.00000 -0.00434 -0.00338 2.08855 A12 2.11342 -0.00065 0.00000 -0.00492 -0.00590 2.10752 A13 1.63565 -0.00481 0.00000 -0.05619 -0.05585 1.57979 A14 1.71460 0.00167 0.00000 0.01106 0.01106 1.72566 A15 2.01563 0.00071 0.00000 0.00226 0.00212 2.01775 A16 1.69050 0.00313 0.00000 0.06024 0.05964 1.75013 A17 1.63564 -0.00481 0.00000 -0.05619 -0.05585 1.57979 A18 1.71460 0.00167 0.00000 0.01106 0.01106 1.72566 A19 2.09193 -0.00013 0.00000 -0.00434 -0.00338 2.08855 A20 2.11342 -0.00065 0.00000 -0.00492 -0.00590 2.10752 A21 2.01563 0.00071 0.00000 0.00226 0.00212 2.01775 A22 2.12343 0.00254 0.00000 -0.00877 -0.00918 2.11425 A23 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A24 2.05512 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A25 1.70410 0.00362 0.00000 0.05578 0.05520 1.75930 A26 1.69024 0.00284 0.00000 0.03147 0.03153 1.72177 A27 1.63620 -0.00392 0.00000 -0.03253 -0.03222 1.60398 A28 2.11006 -0.00088 0.00000 -0.00675 -0.00869 2.10137 A29 2.08531 -0.00001 0.00000 -0.00436 -0.00420 2.08112 A30 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 D1 1.34461 -0.00689 0.00000 -0.10732 -0.10738 1.23723 D2 -1.46576 -0.00441 0.00000 -0.06938 -0.06937 -1.53513 D3 3.13759 -0.00140 0.00000 -0.03559 -0.03593 3.10167 D4 0.32722 0.00108 0.00000 0.00235 0.00209 0.32930 D5 -0.37833 -0.00444 0.00000 -0.10134 -0.10125 -0.47957 D6 3.09448 -0.00196 0.00000 -0.06339 -0.06323 3.03125 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.13876 0.00059 0.00000 0.01315 0.01453 2.15328 D9 -2.10176 0.00021 0.00000 0.00214 0.00289 -2.09887 D10 -2.13875 -0.00059 0.00000 -0.01315 -0.01453 -2.15328 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.04267 -0.00038 0.00000 -0.01101 -0.01164 2.03103 D13 2.10176 -0.00021 0.00000 -0.00214 -0.00289 2.09887 D14 -2.04267 0.00038 0.00000 0.01101 0.01163 -2.03103 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.33722 0.00712 0.00000 0.10479 0.10487 -1.23235 D17 0.37839 0.00333 0.00000 0.07410 0.07408 0.45247 D18 3.13170 0.00326 0.00000 0.05364 0.05383 -3.09766 D19 1.47269 0.00462 0.00000 0.06649 0.06647 1.53916 D20 -3.09489 0.00082 0.00000 0.03580 0.03568 -3.05920 D21 -0.34158 0.00075 0.00000 0.01534 0.01543 -0.32614 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10635 -0.00053 0.00000 -0.00559 -0.00658 2.09977 D24 -2.14474 -0.00050 0.00000 -0.01259 -0.01353 -2.15827 D25 -2.10635 0.00053 0.00000 0.00559 0.00658 -2.09977 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.03209 0.00003 0.00000 -0.00700 -0.00695 2.02515 D28 2.14474 0.00050 0.00000 0.01259 0.01353 2.15827 D29 -2.03209 -0.00003 0.00000 0.00700 0.00695 -2.02515 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.33722 -0.00712 0.00000 -0.10479 -0.10487 1.23235 D32 -1.47269 -0.00462 0.00000 -0.06649 -0.06647 -1.53916 D33 -0.37839 -0.00333 0.00000 -0.07410 -0.07408 -0.45247 D34 3.09489 -0.00082 0.00000 -0.03580 -0.03569 3.05920 D35 -3.13170 -0.00326 0.00000 -0.05364 -0.05383 3.09766 D36 0.34158 -0.00075 0.00000 -0.01534 -0.01544 0.32615 D37 -1.34461 0.00689 0.00000 0.10732 0.10738 -1.23723 D38 -3.13759 0.00140 0.00000 0.03559 0.03593 -3.10167 D39 0.37833 0.00444 0.00000 0.10134 0.10125 0.47957 D40 1.46576 0.00441 0.00000 0.06938 0.06937 1.53513 D41 -0.32722 -0.00108 0.00000 -0.00235 -0.00209 -0.32931 D42 -3.09448 0.00196 0.00000 0.06339 0.06323 -3.03125 Item Value Threshold Converged? Maximum Force 0.007121 0.000450 NO RMS Force 0.002558 0.000300 NO Maximum Displacement 0.188104 0.001800 NO RMS Displacement 0.057931 0.001200 NO Predicted change in Energy=-6.586486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684613 2.707285 0.217579 2 6 0 1.404504 1.532498 0.123340 3 6 0 0.898821 0.440465 -0.540295 4 6 0 -0.699433 -0.164677 0.857729 5 6 0 -0.548649 0.792982 1.831801 6 6 0 -0.893880 2.109625 1.598319 7 1 0 1.074855 3.540277 0.769474 8 1 0 -0.027961 2.948789 -0.548784 9 1 0 2.184507 1.365017 0.847499 10 1 0 0.175609 0.581239 -1.321406 11 1 0 1.445724 -0.481635 -0.575506 12 1 0 -1.436627 -0.029197 0.088849 13 1 0 -0.392061 -1.177469 1.032041 14 1 0 0.144213 0.592507 2.632184 15 1 0 -0.737206 2.854182 2.354520 16 1 0 -1.658033 2.331600 0.877072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381032 0.000000 3 C 2.399736 1.374286 0.000000 4 C 3.251698 2.801121 2.207959 0.000000 5 C 2.791273 2.698245 2.801121 1.374286 0.000000 6 C 2.180660 2.791273 3.251698 2.399736 1.381032 7 H 1.072731 2.134792 3.369766 4.108841 3.363322 8 H 1.073964 2.123579 2.674077 3.481784 3.253583 9 H 2.109067 1.077432 2.105648 3.264533 2.960779 10 H 2.673505 2.121878 1.073772 2.463883 3.242237 11 H 3.373052 2.132326 1.072665 2.599293 3.375989 12 H 3.464760 3.242237 2.463883 1.073772 2.121878 13 H 4.112650 3.375989 2.599293 1.072665 2.132326 14 H 3.254940 2.960779 3.264532 2.105648 1.077432 15 H 2.570927 3.363322 4.108841 3.369766 2.134792 16 H 2.462531 3.253583 3.481784 2.674077 2.123579 6 7 8 9 10 6 C 0.000000 7 H 2.570927 0.000000 8 H 2.462531 1.817654 0.000000 9 H 3.254940 2.443189 3.058260 0.000000 10 H 3.464760 3.733139 2.498735 3.058451 0.000000 11 H 4.112650 4.257028 3.733667 2.445580 1.816386 12 H 2.673505 4.417232 3.355490 3.953731 2.227275 13 H 3.373052 4.947516 4.433687 3.624499 2.992326 14 H 2.109067 3.609034 3.962356 2.818629 3.953730 15 H 1.072731 2.503330 2.990176 3.609035 4.417231 16 H 1.073964 2.990176 2.251914 3.962356 3.355489 11 12 13 14 15 11 H 0.000000 12 H 2.992326 0.000000 13 H 2.538867 1.816386 0.000000 14 H 3.624498 3.058451 2.445580 0.000000 15 H 4.947516 3.733139 4.257028 2.443189 0.000000 16 H 4.433687 2.498735 3.733667 3.058260 1.817654 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 -1.090331 1.200588 0.189444 2 6 0 -1.349123 -0.001582 -0.439095 3 6 0 -1.103979 -1.199109 0.188994 4 6 0 1.103980 -1.199108 0.188994 5 6 0 1.349122 -0.001581 -0.439096 6 6 0 1.090330 1.200589 0.189444 7 1 0 -1.251666 2.127935 -0.325096 8 1 0 -1.125958 1.250295 1.261666 9 1 0 -1.409315 -0.000167 -1.514844 10 1 0 -1.113637 -1.248410 1.261591 11 1 0 -1.269433 -2.129052 -0.319376 12 1 0 1.113638 -1.248409 1.261590 13 1 0 1.269435 -2.129051 -0.319376 14 1 0 1.409314 -0.000166 -1.514844 15 1 0 1.251664 2.127936 -0.325095 16 1 0 1.125957 1.250296 1.261666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342140 3.7510454 2.3998390 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 229.0351852774 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= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600099742 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -0.005640865 -0.002378300 0.009177418 2 6 0.001028290 0.001233426 -0.008552783 3 6 0.000229239 -0.001408271 0.004638130 4 6 0.004799374 0.000322095 0.000640532 5 6 -0.008378698 -0.002328284 -0.000324311 6 6 0.009626719 0.003402406 -0.004177422 7 1 0.000864131 0.000595959 -0.001169555 8 1 0.002061484 0.001248157 -0.001281313 9 1 0.001919591 0.001200260 -0.003793390 10 1 0.002179987 0.000615431 -0.001573700 11 1 0.000449615 0.000063843 -0.000148992 12 1 -0.001791269 -0.000888191 0.001900036 13 1 -0.000183450 -0.000175856 0.000404767 14 1 -0.004045545 -0.001058293 0.001424447 15 1 -0.001349982 -0.000242369 0.000767177 16 1 -0.001768622 -0.000202014 0.002068959 ------------------------------------------------------------------- Cartesian Forces: Max 0.009626719 RMS 0.003280296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513925 RMS 0.001554247 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 --- -0.23209 0.00590 0.01501 0.01633 0.01994 Eigenvalues --- 0.02365 0.03969 0.05144 0.05177 0.06020 Eigenvalues --- 0.06263 0.06388 0.06510 0.06745 0.06827 Eigenvalues --- 0.07976 0.08118 0.08173 0.08205 0.08645 Eigenvalues --- 0.09327 0.09488 0.14952 0.14969 0.15190 Eigenvalues --- 0.15920 0.18810 0.31457 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34467 0.34598 0.38466 0.38979 0.40582 Eigenvalues --- 0.41614 0.511861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57858 -0.56751 -0.16942 -0.16942 0.16767 R1 D35 D18 D36 D21 1 0.16766 -0.14659 0.14659 -0.14116 0.14116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05404 0.16766 0.00420 -0.23209 2 R2 -0.57809 -0.56751 0.00000 0.00590 3 R3 0.00429 -0.00505 0.00000 0.01501 4 R4 0.00319 -0.00473 -0.00792 0.01633 5 R5 -0.05328 -0.16942 0.00000 0.01994 6 R6 0.00014 0.02200 -0.00343 0.02365 7 R7 0.58309 0.57858 0.00000 0.03969 8 R8 -0.00282 -0.00218 0.00000 0.05144 9 R9 -0.00389 -0.00601 -0.00009 0.05177 10 R10 -0.05328 -0.16942 0.00000 0.06020 11 R11 -0.00282 -0.00218 0.00000 0.06263 12 R12 -0.00389 -0.00601 0.00026 0.06388 13 R13 0.05404 0.16767 0.00056 0.06510 14 R14 0.00014 0.02200 0.00000 0.06745 15 R15 0.00429 -0.00505 0.00083 0.06827 16 R16 0.00319 -0.00473 0.00000 0.07976 17 A1 0.10787 0.11044 0.00036 0.08118 18 A2 -0.03645 -0.02860 0.00000 0.08173 19 A3 -0.01122 -0.02141 0.00043 0.08205 20 A4 0.04149 0.00697 0.00000 0.08645 21 A5 0.00304 0.01731 0.00115 0.09327 22 A6 -0.01831 -0.00839 0.00099 0.09488 23 A7 0.00032 -0.04549 0.00000 0.14952 24 A8 -0.00778 0.02811 0.00025 0.14969 25 A9 0.00802 0.01349 0.00000 0.15190 26 A10 -0.11130 -0.08933 -0.00279 0.15920 27 A11 0.00810 0.01765 0.00000 0.18810 28 A12 0.03552 0.02591 0.00437 0.31457 29 A13 0.00113 -0.00053 -0.00007 0.34425 30 A14 -0.03969 -0.03316 0.00000 0.34437 31 A15 0.01675 0.00602 0.00000 0.34437 32 A16 -0.11130 -0.08933 -0.00010 0.34438 33 A17 0.00112 -0.00053 0.00000 0.34441 34 A18 -0.03969 -0.03316 0.00000 0.34441 35 A19 0.00810 0.01765 -0.00035 0.34445 36 A20 0.03552 0.02591 0.00019 0.34467 37 A21 0.01675 0.00602 0.00000 0.34598 38 A22 0.00032 -0.04549 0.00000 0.38466 39 A23 0.00802 0.01349 0.00535 0.38979 40 A24 -0.00778 0.02811 0.00000 0.40582 41 A25 0.10787 0.11044 0.00247 0.41614 42 A26 0.04149 0.00697 -0.00741 0.51186 43 A27 0.00304 0.01731 0.000001000.00000 44 A28 -0.03645 -0.02860 0.000001000.00000 45 A29 -0.01122 -0.02141 0.000001000.00000 46 A30 -0.01831 -0.00839 0.000001000.00000 47 D1 0.06162 0.05144 0.000001000.00000 48 D2 0.05828 0.05979 0.000001000.00000 49 D3 0.17081 0.12323 0.000001000.00000 50 D4 0.16747 0.13158 0.000001000.00000 51 D5 -0.00293 -0.02865 0.000001000.00000 52 D6 -0.00628 -0.02031 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00807 0.00587 0.000001000.00000 55 D9 -0.00533 0.00134 0.000001000.00000 56 D10 -0.00807 -0.00587 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01341 -0.00453 0.000001000.00000 59 D13 0.00533 -0.00134 0.000001000.00000 60 D14 0.01341 0.00453 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05513 0.05522 0.000001000.00000 63 D17 -0.00767 0.00590 0.000001000.00000 64 D18 0.16577 0.14659 0.000001000.00000 65 D19 0.05525 0.04980 0.000001000.00000 66 D20 -0.00754 0.00048 0.000001000.00000 67 D21 0.16590 0.14116 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00443 0.00754 0.000001000.00000 70 D24 0.00936 0.01070 0.000001000.00000 71 D25 0.00443 -0.00754 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01379 0.00316 0.000001000.00000 74 D28 -0.00936 -0.01070 0.000001000.00000 75 D29 -0.01379 -0.00316 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05513 -0.05523 0.000001000.00000 78 D32 -0.05526 -0.04980 0.000001000.00000 79 D33 0.00766 -0.00591 0.000001000.00000 80 D34 0.00754 -0.00048 0.000001000.00000 81 D35 -0.16578 -0.14659 0.000001000.00000 82 D36 -0.16590 -0.14116 0.000001000.00000 83 D37 -0.06162 -0.05144 0.000001000.00000 84 D38 -0.17081 -0.12323 0.000001000.00000 85 D39 0.00294 0.02865 0.000001000.00000 86 D40 -0.05828 -0.05979 0.000001000.00000 87 D41 -0.16747 -0.13158 0.000001000.00000 88 D42 0.00628 0.02031 0.000001000.00000 RFO step: Lambda0=7.583899067D-05 Lambda=-3.87922340D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03800274 RMS(Int)= 0.00140358 Iteration 2 RMS(Cart)= 0.00187512 RMS(Int)= 0.00052611 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00052611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00137 0.00000 0.00507 0.00508 2.61485 R2 4.12085 -0.00024 0.00000 -0.11278 -0.11274 4.00811 R3 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 R4 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R5 2.59702 -0.00108 0.00000 0.01135 0.01135 2.60837 R6 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R7 4.17244 0.00451 0.00000 -0.15003 -0.15007 4.02237 R8 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R9 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R10 2.59702 -0.00108 0.00000 0.01135 0.01135 2.60837 R11 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R12 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R13 2.60977 0.00137 0.00000 0.00507 0.00508 2.61485 R14 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R15 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 R16 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 A1 1.75930 0.00169 0.00000 0.04032 0.03975 1.79905 A2 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A3 2.08112 -0.00036 0.00000 -0.00918 -0.00996 2.07116 A4 1.72177 0.00188 0.00000 0.03119 0.03136 1.75313 A5 1.60398 -0.00080 0.00000 0.00341 0.00375 1.60772 A6 2.01959 -0.00026 0.00000 -0.01523 -0.01600 2.00359 A7 2.11425 0.00229 0.00000 -0.00537 -0.00570 2.10855 A8 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A9 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A10 1.75013 0.00094 0.00000 0.04732 0.04669 1.79682 A11 2.08855 -0.00048 0.00000 -0.01316 -0.01388 2.07467 A12 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A13 1.57979 -0.00071 0.00000 -0.00216 -0.00166 1.57813 A14 1.72566 0.00178 0.00000 0.02854 0.02871 1.75437 A15 2.01775 0.00004 0.00000 -0.00956 -0.01026 2.00749 A16 1.75013 0.00094 0.00000 0.04732 0.04668 1.79682 A17 1.57979 -0.00071 0.00000 -0.00216 -0.00166 1.57813 A18 1.72566 0.00178 0.00000 0.02853 0.02871 1.75437 A19 2.08855 -0.00048 0.00000 -0.01316 -0.01388 2.07467 A20 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A21 2.01775 0.00004 0.00000 -0.00956 -0.01026 2.00749 A22 2.11425 0.00229 0.00000 -0.00537 -0.00570 2.10855 A23 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A24 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A25 1.75930 0.00169 0.00000 0.04032 0.03975 1.79905 A26 1.72177 0.00188 0.00000 0.03119 0.03136 1.75313 A27 1.60398 -0.00080 0.00000 0.00341 0.00375 1.60772 A28 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A29 2.08112 -0.00036 0.00000 -0.00918 -0.00996 2.07116 A30 2.01959 -0.00026 0.00000 -0.01523 -0.01600 2.00359 D1 1.23723 -0.00330 0.00000 -0.08484 -0.08497 1.15227 D2 -1.53513 -0.00219 0.00000 -0.06523 -0.06523 -1.60036 D3 3.10167 -0.00011 0.00000 -0.02287 -0.02334 3.07832 D4 0.32930 0.00101 0.00000 -0.00326 -0.00361 0.32570 D5 -0.47957 -0.00327 0.00000 -0.11028 -0.11000 -0.58958 D6 3.03125 -0.00216 0.00000 -0.09066 -0.09027 2.94098 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.15328 0.00050 0.00000 0.01395 0.01459 2.16788 D9 -2.09887 0.00030 0.00000 0.00259 0.00282 -2.09606 D10 -2.15328 -0.00050 0.00000 -0.01395 -0.01459 -2.16788 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.03103 -0.00020 0.00000 -0.01136 -0.01178 2.01925 D13 2.09887 -0.00030 0.00000 -0.00259 -0.00282 2.09606 D14 -2.03103 0.00020 0.00000 0.01135 0.01178 -2.01925 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.23235 0.00368 0.00000 0.08101 0.08124 -1.15111 D17 0.45247 0.00329 0.00000 0.10331 0.10300 0.55548 D18 -3.09766 0.00101 0.00000 0.01683 0.01731 -3.08034 D19 1.53916 0.00261 0.00000 0.06126 0.06137 1.60053 D20 -3.05920 0.00221 0.00000 0.08357 0.08314 -2.97607 D21 -0.32614 -0.00006 0.00000 -0.00291 -0.00256 -0.32870 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09977 -0.00054 0.00000 -0.00842 -0.00870 2.09108 D24 -2.15827 -0.00047 0.00000 -0.01605 -0.01684 -2.17510 D25 -2.09977 0.00054 0.00000 0.00842 0.00870 -2.09108 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.02515 0.00007 0.00000 -0.00763 -0.00814 2.01700 D28 2.15827 0.00047 0.00000 0.01605 0.01684 2.17510 D29 -2.02515 -0.00007 0.00000 0.00763 0.00814 -2.01700 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.23235 -0.00368 0.00000 -0.08101 -0.08124 1.15111 D32 -1.53916 -0.00261 0.00000 -0.06126 -0.06137 -1.60053 D33 -0.45247 -0.00329 0.00000 -0.10331 -0.10300 -0.55548 D34 3.05920 -0.00221 0.00000 -0.08357 -0.08314 2.97607 D35 3.09766 -0.00101 0.00000 -0.01683 -0.01731 3.08034 D36 0.32615 0.00006 0.00000 0.00291 0.00256 0.32870 D37 -1.23723 0.00330 0.00000 0.08484 0.08497 -1.15227 D38 -3.10167 0.00011 0.00000 0.02287 0.02334 -3.07832 D39 0.47957 0.00327 0.00000 0.11028 0.11000 0.58958 D40 1.53513 0.00219 0.00000 0.06523 0.06523 1.60036 D41 -0.32931 -0.00101 0.00000 0.00326 0.00360 -0.32570 D42 -3.03125 0.00216 0.00000 0.09066 0.09027 -2.94098 Item Value Threshold Converged? Maximum Force 0.004514 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.171418 0.001800 NO RMS Displacement 0.037879 0.001200 NO Predicted change in Energy=-2.219332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667335 2.698846 0.241285 2 6 0 1.412564 1.541796 0.097921 3 6 0 0.875241 0.425659 -0.510949 4 6 0 -0.665528 -0.157717 0.836792 5 6 0 -0.576026 0.788863 1.837380 6 6 0 -0.867973 2.117537 1.584249 7 1 0 1.079931 3.538089 0.768775 8 1 0 -0.042764 2.952360 -0.523400 9 1 0 2.245337 1.398670 0.766290 10 1 0 0.152007 0.559360 -1.292316 11 1 0 1.441316 -0.484521 -0.567214 12 1 0 -1.400149 -0.028328 0.065385 13 1 0 -0.383103 -1.175295 1.028641 14 1 0 0.053502 0.568783 2.683531 15 1 0 -0.737223 2.850066 2.358275 16 1 0 -1.635471 2.349319 0.869773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383720 0.000000 3 C 2.403426 1.380290 0.000000 4 C 3.207975 2.784375 2.128546 0.000000 5 C 2.782354 2.747201 2.784375 1.380290 0.000000 6 C 2.121000 2.782355 3.207975 2.403426 1.383720 7 H 1.073690 2.132105 3.371470 4.087816 3.382654 8 H 1.073897 2.119837 2.688328 3.451165 3.246285 9 H 2.110966 1.077364 2.110747 3.301583 3.078828 10 H 2.682330 2.118241 1.073069 2.390746 3.221444 11 H 3.374395 2.132884 1.073329 2.552807 3.387218 12 H 3.426792 3.221444 2.390746 1.073069 2.118241 13 H 4.090515 3.387218 2.552807 1.073329 2.132884 14 H 3.298260 3.078828 3.301582 2.110747 1.077364 15 H 2.545053 3.382655 4.087816 3.371470 2.132105 16 H 2.412485 3.246285 3.451165 2.688328 2.119837 6 7 8 9 10 6 C 0.000000 7 H 2.545053 0.000000 8 H 2.412485 1.809209 0.000000 9 H 3.298261 2.436245 3.051665 0.000000 10 H 3.426792 3.739247 2.521036 3.053576 0.000000 11 H 4.090515 4.254040 3.743871 2.443582 1.810463 12 H 2.682330 4.400555 3.327712 3.977079 2.144276 13 H 3.374395 4.942063 4.422918 3.688200 2.946559 14 H 2.110966 3.679215 3.996888 3.027980 3.977078 15 H 1.073690 2.510365 2.965937 3.679216 4.400555 16 H 1.073897 2.965937 2.200296 3.996888 3.327711 11 12 13 14 15 11 H 0.000000 12 H 2.946560 0.000000 13 H 2.520402 1.810463 0.000000 14 H 3.688199 3.053576 2.443582 0.000000 15 H 4.942063 3.739247 4.254040 2.436245 0.000000 16 H 4.422918 2.521036 3.743871 3.051665 1.809209 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 -1.060500 1.201917 0.182573 2 6 0 -1.373601 -0.001148 -0.425116 3 6 0 -1.064272 -1.201506 0.182055 4 6 0 1.064273 -1.201506 0.182055 5 6 0 1.373600 -0.001147 -0.425116 6 6 0 1.060500 1.201918 0.182573 7 1 0 -1.255183 2.125504 -0.329185 8 1 0 -1.100148 1.263618 1.253962 9 1 0 -1.513991 0.001083 -1.493291 10 1 0 -1.072137 -1.257263 1.253646 11 1 0 -1.260200 -2.128527 -0.322205 12 1 0 1.072139 -1.257262 1.253646 13 1 0 1.260201 -2.128527 -0.322205 14 1 0 1.513989 0.001084 -1.493291 15 1 0 1.255182 2.125505 -0.329185 16 1 0 1.100148 1.263618 1.253962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469604 3.8171079 2.4160865 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 229.6692895831 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= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602329709 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -0.000346442 -0.000400802 0.002802425 2 6 -0.000558553 -0.000175646 -0.003451667 3 6 0.002965620 0.001045700 0.001113720 4 6 0.000463832 0.000098435 0.003302122 5 6 -0.003067556 -0.001125611 -0.001257014 6 6 0.002744522 0.000769506 0.000098701 7 1 0.000526148 0.000185291 -0.000440957 8 1 0.000433670 0.000537595 -0.000648888 9 1 0.000211692 0.000262636 -0.001873692 10 1 0.001526466 0.000475801 -0.002032395 11 1 0.000522410 0.000068965 -0.000087975 12 1 -0.002124984 -0.000906735 0.001161604 13 1 -0.000133058 -0.000179211 0.000485377 14 1 -0.001831908 -0.000511118 -0.000086100 15 1 -0.000502942 -0.000204355 0.000459215 16 1 -0.000828917 0.000059550 0.000455524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451667 RMS 0.001346612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005717548 RMS 0.000975274 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 --- -0.23143 0.00588 0.01416 0.01662 0.02002 Eigenvalues --- 0.02377 0.04093 0.04941 0.05234 0.06211 Eigenvalues --- 0.06247 0.06400 0.06475 0.06572 0.06909 Eigenvalues --- 0.07881 0.08177 0.08230 0.08265 0.08660 Eigenvalues --- 0.09646 0.09852 0.14858 0.14858 0.15837 Eigenvalues --- 0.16055 0.19133 0.31232 0.34426 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34598 0.38453 0.38825 0.40623 Eigenvalues --- 0.41539 0.508991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.58102 -0.56913 0.16804 0.16804 -0.16752 R1 D35 D18 D36 D21 1 -0.16752 0.14563 -0.14563 0.13940 -0.13940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05339 -0.16752 -0.00329 -0.23143 2 R2 -0.58133 0.58102 0.00000 0.00588 3 R3 0.00413 0.00496 0.00000 0.01416 4 R4 0.00305 0.00475 -0.00183 0.01662 5 R5 -0.05324 0.16804 0.00000 0.02002 6 R6 0.00003 -0.02218 0.00062 0.02377 7 R7 0.58276 -0.56913 0.00000 0.04093 8 R8 -0.00297 0.00230 0.00072 0.04941 9 R9 -0.00405 0.00597 0.00000 0.05234 10 R10 -0.05324 0.16804 -0.00145 0.06211 11 R11 -0.00297 0.00230 0.00000 0.06247 12 R12 -0.00405 0.00597 0.00000 0.06400 13 R13 0.05339 -0.16752 -0.00111 0.06475 14 R14 0.00003 -0.02218 0.00000 0.06572 15 R15 0.00413 0.00496 0.00230 0.06909 16 R16 0.00305 0.00475 0.00000 0.07881 17 A1 0.10925 -0.11323 0.00049 0.08177 18 A2 -0.04325 0.03495 0.00105 0.08230 19 A3 -0.01495 0.02542 0.00000 0.08265 20 A4 0.04230 -0.01040 0.00000 0.08660 21 A5 0.00167 -0.01703 0.00169 0.09646 22 A6 -0.02105 0.01245 0.00047 0.09852 23 A7 0.00001 0.04439 0.00000 0.14858 24 A8 -0.00705 -0.02764 -0.00007 0.14858 25 A9 0.00717 -0.01226 0.00000 0.15837 26 A10 -0.11005 0.08304 -0.00107 0.16055 27 A11 0.01202 -0.01980 0.00000 0.19133 28 A12 0.04259 -0.02970 0.00286 0.31232 29 A13 -0.00081 0.00179 0.00070 0.34426 30 A14 -0.04129 0.03370 0.00000 0.34437 31 A15 0.01942 -0.00819 0.00000 0.34437 32 A16 -0.11005 0.08304 0.00027 0.34439 33 A17 -0.00081 0.00179 0.00000 0.34441 34 A18 -0.04129 0.03370 0.00000 0.34441 35 A19 0.01202 -0.01980 0.00050 0.34446 36 A20 0.04259 -0.02970 0.00028 0.34467 37 A21 0.01942 -0.00819 0.00000 0.34598 38 A22 0.00001 0.04439 0.00000 0.38453 39 A23 0.00717 -0.01226 0.00308 0.38825 40 A24 -0.00705 -0.02764 0.00000 0.40623 41 A25 0.10925 -0.11323 0.00160 0.41539 42 A26 0.04230 -0.01040 -0.00577 0.50899 43 A27 0.00167 -0.01703 0.000001000.00000 44 A28 -0.04325 0.03495 0.000001000.00000 45 A29 -0.01495 0.02542 0.000001000.00000 46 A30 -0.02105 0.01245 0.000001000.00000 47 D1 0.05771 -0.04333 0.000001000.00000 48 D2 0.05579 -0.05282 0.000001000.00000 49 D3 0.16655 -0.11918 0.000001000.00000 50 D4 0.16463 -0.12867 0.000001000.00000 51 D5 -0.00434 0.03586 0.000001000.00000 52 D6 -0.00626 0.02637 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01144 -0.00909 0.000001000.00000 55 D9 -0.00428 -0.00146 0.000001000.00000 56 D10 -0.01144 0.00909 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01572 0.00762 0.000001000.00000 59 D13 0.00428 0.00146 0.000001000.00000 60 D14 0.01572 -0.00762 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05607 -0.05855 0.000001000.00000 63 D17 -0.00589 -0.01371 0.000001000.00000 64 D18 0.16576 -0.14563 0.000001000.00000 65 D19 0.05492 -0.05232 0.000001000.00000 66 D20 -0.00704 -0.00747 0.000001000.00000 67 D21 0.16462 -0.13940 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00320 -0.00839 0.000001000.00000 70 D24 0.01247 -0.01311 0.000001000.00000 71 D25 0.00320 0.00839 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01567 -0.00473 0.000001000.00000 74 D28 -0.01247 0.01311 0.000001000.00000 75 D29 -0.01567 0.00473 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05607 0.05855 0.000001000.00000 78 D32 -0.05492 0.05232 0.000001000.00000 79 D33 0.00589 0.01371 0.000001000.00000 80 D34 0.00704 0.00747 0.000001000.00000 81 D35 -0.16576 0.14563 0.000001000.00000 82 D36 -0.16462 0.13940 0.000001000.00000 83 D37 -0.05771 0.04333 0.000001000.00000 84 D38 -0.16655 0.11918 0.000001000.00000 85 D39 0.00434 -0.03586 0.000001000.00000 86 D40 -0.05579 0.05282 0.000001000.00000 87 D41 -0.16463 0.12867 0.000001000.00000 88 D42 0.00626 -0.02638 0.000001000.00000 RFO step: Lambda0=4.681895586D-05 Lambda=-5.30063669D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01043504 RMS(Int)= 0.00014912 Iteration 2 RMS(Cart)= 0.00012383 RMS(Int)= 0.00010014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61485 0.00047 0.00000 -0.00083 -0.00082 2.61403 R2 4.00811 0.00158 0.00000 0.00033 0.00035 4.00846 R3 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 R4 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R5 2.60837 -0.00151 0.00000 0.00415 0.00415 2.61252 R6 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R7 4.02237 0.00572 0.00000 -0.02019 -0.02020 4.00217 R8 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R9 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R10 2.60837 -0.00151 0.00000 0.00415 0.00415 2.61252 R11 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R12 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R13 2.61485 0.00047 0.00000 -0.00083 -0.00082 2.61403 R14 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R15 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 R16 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 A1 1.79905 0.00038 0.00000 0.00543 0.00541 1.80445 A2 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A3 2.07116 -0.00006 0.00000 -0.00092 -0.00099 2.07017 A4 1.75313 0.00070 0.00000 0.00488 0.00491 1.75803 A5 1.60772 -0.00008 0.00000 0.00753 0.00753 1.61525 A6 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99939 A7 2.10855 0.00183 0.00000 0.00108 0.00105 2.10960 A8 2.05230 -0.00078 0.00000 -0.00012 -0.00011 2.05218 A9 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A10 1.79682 -0.00026 0.00000 0.00904 0.00901 1.80583 A11 2.07467 -0.00033 0.00000 -0.00592 -0.00629 2.06838 A12 2.09847 -0.00031 0.00000 -0.00775 -0.00798 2.09049 A13 1.57813 0.00089 0.00000 0.02412 0.02415 1.60228 A14 1.75437 0.00101 0.00000 0.01056 0.01064 1.76501 A15 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A16 1.79682 -0.00026 0.00000 0.00904 0.00901 1.80583 A17 1.57813 0.00089 0.00000 0.02412 0.02415 1.60228 A18 1.75437 0.00101 0.00000 0.01056 0.01064 1.76501 A19 2.07467 -0.00033 0.00000 -0.00592 -0.00629 2.06838 A20 2.09847 -0.00031 0.00000 -0.00775 -0.00798 2.09049 A21 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A22 2.10855 0.00183 0.00000 0.00108 0.00105 2.10960 A23 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A24 2.05230 -0.00078 0.00000 -0.00012 -0.00011 2.05218 A25 1.79905 0.00038 0.00000 0.00543 0.00541 1.80445 A26 1.75313 0.00070 0.00000 0.00488 0.00491 1.75803 A27 1.60772 -0.00008 0.00000 0.00753 0.00753 1.61525 A28 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A29 2.07116 -0.00006 0.00000 -0.00092 -0.00099 2.07017 A30 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99939 D1 1.15227 -0.00091 0.00000 -0.01619 -0.01621 1.13606 D2 -1.60036 -0.00049 0.00000 -0.01294 -0.01294 -1.61330 D3 3.07832 0.00006 0.00000 -0.00815 -0.00819 3.07014 D4 0.32570 0.00047 0.00000 -0.00490 -0.00492 0.32078 D5 -0.58958 -0.00103 0.00000 -0.02805 -0.02804 -0.61762 D6 2.94098 -0.00061 0.00000 -0.02480 -0.02477 2.91621 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.16788 0.00002 0.00000 -0.00025 -0.00026 2.16762 D9 -2.09606 0.00002 0.00000 -0.00218 -0.00219 -2.09824 D10 -2.16788 -0.00002 0.00000 0.00025 0.00025 -2.16762 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01925 0.00000 0.00000 -0.00193 -0.00193 2.01732 D13 2.09606 -0.00002 0.00000 0.00218 0.00219 2.09824 D14 -2.01925 0.00000 0.00000 0.00193 0.00193 -2.01732 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.15111 0.00124 0.00000 0.01431 0.01434 -1.13677 D17 0.55548 0.00204 0.00000 0.04633 0.04624 0.60171 D18 -3.08034 0.00031 0.00000 -0.00166 -0.00155 -3.08189 D19 1.60053 0.00089 0.00000 0.01145 0.01146 1.61200 D20 -2.97607 0.00169 0.00000 0.04347 0.04336 -2.93271 D21 -0.32870 -0.00004 0.00000 -0.00453 -0.00443 -0.33313 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09108 -0.00014 0.00000 0.00163 0.00168 2.09276 D24 -2.17510 0.00003 0.00000 0.00072 0.00079 -2.17431 D25 -2.09108 0.00014 0.00000 -0.00163 -0.00168 -2.09276 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01700 0.00017 0.00000 -0.00092 -0.00089 2.01612 D28 2.17510 -0.00003 0.00000 -0.00072 -0.00079 2.17431 D29 -2.01700 -0.00017 0.00000 0.00092 0.00089 -2.01612 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.15111 -0.00124 0.00000 -0.01431 -0.01434 1.13677 D32 -1.60053 -0.00089 0.00000 -0.01145 -0.01146 -1.61200 D33 -0.55548 -0.00204 0.00000 -0.04633 -0.04624 -0.60171 D34 2.97607 -0.00169 0.00000 -0.04347 -0.04336 2.93271 D35 3.08034 -0.00031 0.00000 0.00166 0.00155 3.08189 D36 0.32870 0.00004 0.00000 0.00453 0.00443 0.33313 D37 -1.15227 0.00091 0.00000 0.01619 0.01621 -1.13606 D38 -3.07832 -0.00006 0.00000 0.00816 0.00819 -3.07014 D39 0.58958 0.00103 0.00000 0.02805 0.02804 0.61762 D40 1.60036 0.00049 0.00000 0.01294 0.01294 1.61330 D41 -0.32570 -0.00047 0.00000 0.00490 0.00492 -0.32078 D42 -2.94098 0.00061 0.00000 0.02480 0.02477 -2.91621 Item Value Threshold Converged? Maximum Force 0.005718 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.038824 0.001800 NO RMS Displacement 0.010458 0.001200 NO Predicted change in Energy=-2.442521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667922 2.699533 0.242109 2 6 0 1.414610 1.545042 0.090180 3 6 0 0.871935 0.422768 -0.507540 4 6 0 -0.661097 -0.157679 0.833433 5 6 0 -0.584508 0.788122 1.838848 6 6 0 -0.867519 2.118174 1.585190 7 1 0 1.086910 3.537215 0.767922 8 1 0 -0.036863 2.961347 -0.525717 9 1 0 2.256348 1.405475 0.747399 10 1 0 0.167922 0.557676 -1.307380 11 1 0 1.448473 -0.481269 -0.567074 12 1 0 -1.414052 -0.041301 0.076403 13 1 0 -0.384609 -1.175322 1.036358 14 1 0 0.032958 0.563639 2.692242 15 1 0 -0.737992 2.846259 2.364200 16 1 0 -1.641444 2.353810 0.877842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383284 0.000000 3 C 2.405671 1.382485 0.000000 4 C 3.206184 2.785721 2.117856 0.000000 5 C 2.787767 2.761746 2.785721 1.382485 0.000000 6 C 2.121184 2.787768 3.206184 2.405671 1.383284 7 H 1.074124 2.129666 3.372359 4.088039 3.390875 8 H 1.074628 2.119440 2.696410 3.459086 3.257911 9 H 2.110214 1.077004 2.111204 3.310942 3.105293 10 H 2.690440 2.117144 1.074048 2.404597 3.243147 11 H 3.373653 2.130507 1.073882 2.552727 3.396001 12 H 3.445903 3.243147 2.404597 1.074048 2.117144 13 H 4.093062 3.396001 2.552727 1.073882 2.130507 14 H 3.311854 3.105293 3.310941 2.111204 1.077004 15 H 2.549783 3.390875 4.088039 3.372359 2.129666 16 H 2.420094 3.257911 3.459087 2.696410 2.119440 6 7 8 9 10 6 C 0.000000 7 H 2.549783 0.000000 8 H 2.420094 1.807759 0.000000 9 H 3.311854 2.431528 3.049652 0.000000 10 H 3.445903 3.745541 2.535857 3.049984 0.000000 11 H 4.093062 4.249842 3.749605 2.437273 1.807559 12 H 2.690440 4.420271 3.357841 4.001904 2.185468 13 H 3.373653 4.944233 4.435430 3.703872 2.966763 14 H 2.110214 3.695399 4.013619 3.071574 4.001903 15 H 1.074124 2.521069 2.975978 3.695400 4.420271 16 H 1.074628 2.975978 2.216700 4.013619 3.357841 11 12 13 14 15 11 H 0.000000 12 H 2.966763 0.000000 13 H 2.532370 1.807559 0.000000 14 H 3.703871 3.049984 2.437273 0.000000 15 H 4.944233 3.745541 4.249842 2.431528 0.000000 16 H 4.435430 2.535857 3.749604 3.049652 1.807759 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 -1.060592 1.202757 0.181224 2 6 0 -1.380873 -0.000587 -0.421155 3 6 0 -1.058928 -1.202914 0.180530 4 6 0 1.058928 -1.202914 0.180530 5 6 0 1.380873 -0.000587 -0.421155 6 6 0 1.060592 1.202757 0.181223 7 1 0 -1.260535 2.123883 -0.333841 8 1 0 -1.108350 1.270701 1.252638 9 1 0 -1.535788 0.000942 -1.486959 10 1 0 -1.092734 -1.265108 1.252243 11 1 0 -1.266185 -2.125951 -0.327673 12 1 0 1.092734 -1.265107 1.252243 13 1 0 1.266185 -2.125951 -0.327672 14 1 0 1.535787 0.000941 -1.486959 15 1 0 1.260535 2.123883 -0.333841 16 1 0 1.108350 1.270701 1.252637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458945 3.8059724 2.4080183 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 229.4551052705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000000 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602612780 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.002021106 0.000281717 0.000118086 2 6 -0.001437555 0.000674092 -0.001111102 3 6 0.002232705 0.000297489 -0.000424685 4 6 -0.000614348 -0.000780502 0.002065725 5 6 -0.001217062 0.000757591 -0.001303981 6 6 -0.000100430 -0.000521571 0.001973844 7 1 0.000172905 0.000007470 -0.000162075 8 1 -0.000504240 -0.000191959 0.000478100 9 1 -0.000064048 0.000092321 -0.000961749 10 1 0.000064431 -0.000074755 -0.000467585 11 1 0.000097137 -0.000108586 0.000272072 12 1 -0.000402039 -0.000251373 -0.000059553 13 1 0.000287822 -0.000036387 0.000105275 14 1 -0.000915165 -0.000229929 -0.000217251 15 1 -0.000159816 -0.000118510 0.000128967 16 1 0.000538598 0.000202891 -0.000434089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232705 RMS 0.000791219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002213886 RMS 0.000538827 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23084 0.00587 0.01400 0.01433 0.02002 Eigenvalues --- 0.02406 0.04141 0.04849 0.05296 0.06146 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07145 Eigenvalues --- 0.07875 0.08176 0.08253 0.08301 0.08633 Eigenvalues --- 0.09733 0.09948 0.14845 0.14848 0.15940 Eigenvalues --- 0.16084 0.19188 0.31016 0.34419 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34469 0.34598 0.38464 0.38633 0.40647 Eigenvalues --- 0.41534 0.504501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58545 -0.56521 -0.16788 -0.16788 0.16770 R5 D35 D18 D36 D21 1 0.16770 0.14402 -0.14402 0.13774 -0.13774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 -0.16788 -0.00036 -0.23084 2 R2 -0.58336 0.58545 0.00000 0.00587 3 R3 0.00404 0.00489 0.00000 0.01400 4 R4 0.00296 0.00463 0.00082 0.01433 5 R5 -0.05329 0.16770 0.00000 0.02002 6 R6 -0.00004 -0.02264 -0.00013 0.02406 7 R7 0.58158 -0.56521 0.00000 0.04141 8 R8 -0.00306 0.00257 0.00076 0.04849 9 R9 -0.00414 0.00605 0.00000 0.05296 10 R10 -0.05329 0.16770 -0.00013 0.06146 11 R11 -0.00306 0.00257 0.00000 0.06224 12 R12 -0.00414 0.00605 0.00000 0.06452 13 R13 0.05311 -0.16788 -0.00032 0.06504 14 R14 -0.00004 -0.02264 0.00000 0.06627 15 R15 0.00404 0.00489 0.00035 0.07145 16 R16 0.00296 0.00463 0.00000 0.07875 17 A1 0.11029 -0.11403 0.00014 0.08176 18 A2 -0.04443 0.03629 0.00000 0.08253 19 A3 -0.01609 0.02702 -0.00058 0.08301 20 A4 0.04267 -0.01093 0.00000 0.08633 21 A5 0.00053 -0.01879 0.00007 0.09733 22 A6 -0.02182 0.01380 -0.00032 0.09948 23 A7 -0.00018 0.04597 -0.00004 0.14845 24 A8 -0.00691 -0.02842 0.00000 0.14848 25 A9 0.00690 -0.01291 0.00000 0.15940 26 A10 -0.10915 0.08164 -0.00021 0.16084 27 A11 0.01523 -0.02125 0.00000 0.19188 28 A12 0.04496 -0.03087 0.00226 0.31016 29 A13 -0.00185 -0.00023 0.00044 0.34419 30 A14 -0.04240 0.03385 0.00000 0.34437 31 A15 0.02147 -0.00934 0.00000 0.34437 32 A16 -0.10914 0.08164 -0.00014 0.34438 33 A17 -0.00185 -0.00022 0.00000 0.34441 34 A18 -0.04240 0.03385 0.00000 0.34441 35 A19 0.01523 -0.02125 -0.00001 0.34445 36 A20 0.04496 -0.03087 -0.00013 0.34469 37 A21 0.02147 -0.00934 0.00000 0.34598 38 A22 -0.00018 0.04597 0.00000 0.38464 39 A23 0.00690 -0.01291 -0.00229 0.38633 40 A24 -0.00691 -0.02842 0.00000 0.40647 41 A25 0.11029 -0.11404 0.00001 0.41534 42 A26 0.04267 -0.01093 -0.00358 0.50450 43 A27 0.00053 -0.01879 0.000001000.00000 44 A28 -0.04443 0.03629 0.000001000.00000 45 A29 -0.01609 0.02702 0.000001000.00000 46 A30 -0.02182 0.01380 0.000001000.00000 47 D1 0.05538 -0.04189 0.000001000.00000 48 D2 0.05443 -0.05150 0.000001000.00000 49 D3 0.16453 -0.11804 0.000001000.00000 50 D4 0.16358 -0.12765 0.000001000.00000 51 D5 -0.00578 0.03947 0.000001000.00000 52 D6 -0.00672 0.02986 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01201 -0.00920 0.000001000.00000 55 D9 -0.00430 -0.00090 0.000001000.00000 56 D10 -0.01201 0.00920 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01631 0.00830 0.000001000.00000 59 D13 0.00430 0.00091 0.000001000.00000 60 D14 0.01631 -0.00830 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05754 -0.05876 0.000001000.00000 63 D17 -0.00411 -0.01786 0.000001000.00000 64 D18 0.16618 -0.14402 0.000001000.00000 65 D19 0.05549 -0.05247 0.000001000.00000 66 D20 -0.00616 -0.01157 0.000001000.00000 67 D21 0.16413 -0.13774 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00366 -0.00802 0.000001000.00000 70 D24 0.01250 -0.01331 0.000001000.00000 71 D25 0.00366 0.00802 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01616 -0.00529 0.000001000.00000 74 D28 -0.01250 0.01331 0.000001000.00000 75 D29 -0.01616 0.00529 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05754 0.05876 0.000001000.00000 78 D32 -0.05549 0.05248 0.000001000.00000 79 D33 0.00411 0.01786 0.000001000.00000 80 D34 0.00616 0.01157 0.000001000.00000 81 D35 -0.16618 0.14402 0.000001000.00000 82 D36 -0.16413 0.13774 0.000001000.00000 83 D37 -0.05537 0.04189 0.000001000.00000 84 D38 -0.16453 0.11804 0.000001000.00000 85 D39 0.00578 -0.03947 0.000001000.00000 86 D40 -0.05443 0.05150 0.000001000.00000 87 D41 -0.16358 0.12765 0.000001000.00000 88 D42 0.00673 -0.02986 0.000001000.00000 RFO step: Lambda0=5.692752650D-07 Lambda=-1.24144128D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750826 RMS(Int)= 0.00003926 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00047 0.00000 -0.00052 -0.00051 2.61351 R2 4.00846 0.00135 0.00000 -0.00468 -0.00467 4.00379 R3 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R4 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R5 2.61252 -0.00025 0.00000 0.00222 0.00222 2.61474 R6 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03463 R7 4.00217 0.00221 0.00000 -0.01210 -0.01211 3.99006 R8 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R9 2.02934 0.00013 0.00000 0.00068 0.00068 2.03003 R10 2.61252 -0.00025 0.00000 0.00222 0.00222 2.61474 R11 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R12 2.02934 0.00013 0.00000 0.00068 0.00068 2.03003 R13 2.61403 -0.00047 0.00000 -0.00052 -0.00051 2.61351 R14 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03463 R15 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R16 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 A1 1.80445 0.00006 0.00000 0.00332 0.00328 1.80774 A2 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A3 2.07017 0.00021 0.00000 0.00108 0.00109 2.07126 A4 1.75803 0.00053 0.00000 0.00397 0.00398 1.76201 A5 1.61525 -0.00086 0.00000 -0.00901 -0.00900 1.60625 A6 1.99939 0.00006 0.00000 -0.00024 -0.00024 1.99915 A7 2.10960 0.00166 0.00000 0.00515 0.00513 2.11473 A8 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A9 2.05491 -0.00091 0.00000 -0.00355 -0.00354 2.05137 A10 1.80583 -0.00013 0.00000 0.00453 0.00450 1.81033 A11 2.06838 0.00012 0.00000 0.00108 0.00105 2.06943 A12 2.09049 -0.00013 0.00000 -0.00416 -0.00416 2.08633 A13 1.60228 -0.00027 0.00000 0.00525 0.00525 1.60752 A14 1.76501 0.00045 0.00000 0.00116 0.00119 1.76620 A15 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A16 1.80583 -0.00013 0.00000 0.00454 0.00450 1.81033 A17 1.60228 -0.00027 0.00000 0.00525 0.00525 1.60752 A18 1.76501 0.00045 0.00000 0.00116 0.00119 1.76620 A19 2.06838 0.00012 0.00000 0.00108 0.00105 2.06943 A20 2.09049 -0.00013 0.00000 -0.00416 -0.00416 2.08633 A21 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A22 2.10960 0.00166 0.00000 0.00515 0.00513 2.11473 A23 2.05491 -0.00091 0.00000 -0.00355 -0.00354 2.05137 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A25 1.80445 0.00006 0.00000 0.00332 0.00328 1.80774 A26 1.75803 0.00053 0.00000 0.00397 0.00398 1.76201 A27 1.61525 -0.00086 0.00000 -0.00901 -0.00900 1.60625 A28 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A29 2.07017 0.00021 0.00000 0.00108 0.00109 2.07126 A30 1.99939 0.00006 0.00000 -0.00024 -0.00024 1.99915 D1 1.13606 -0.00077 0.00000 -0.01116 -0.01117 1.12489 D2 -1.61330 -0.00057 0.00000 -0.01159 -0.01159 -1.62489 D3 3.07014 -0.00014 0.00000 -0.00400 -0.00401 3.06613 D4 0.32078 0.00006 0.00000 -0.00443 -0.00443 0.31635 D5 -0.61762 0.00014 0.00000 -0.00280 -0.00280 -0.62042 D6 2.91621 0.00034 0.00000 -0.00323 -0.00322 2.91299 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.16762 0.00009 0.00000 0.00273 0.00275 2.17037 D9 -2.09824 0.00003 0.00000 0.00095 0.00096 -2.09729 D10 -2.16762 -0.00009 0.00000 -0.00273 -0.00275 -2.17037 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01732 -0.00006 0.00000 -0.00178 -0.00179 2.01553 D13 2.09824 -0.00003 0.00000 -0.00095 -0.00096 2.09729 D14 -2.01732 0.00006 0.00000 0.00178 0.00179 -2.01553 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13677 0.00087 0.00000 0.01054 0.01056 -1.12621 D17 0.60171 0.00051 0.00000 0.01982 0.01982 0.62153 D18 -3.08189 0.00047 0.00000 0.00788 0.00790 -3.07399 D19 1.61200 0.00071 0.00000 0.01150 0.01150 1.62350 D20 -2.93271 0.00035 0.00000 0.02077 0.02076 -2.91195 D21 -0.33313 0.00031 0.00000 0.00884 0.00885 -0.32428 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09276 0.00002 0.00000 0.00346 0.00347 2.09622 D24 -2.17431 0.00001 0.00000 0.00226 0.00227 -2.17204 D25 -2.09276 -0.00002 0.00000 -0.00346 -0.00347 -2.09622 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01612 -0.00001 0.00000 -0.00119 -0.00120 2.01492 D28 2.17431 -0.00001 0.00000 -0.00226 -0.00227 2.17204 D29 -2.01612 0.00001 0.00000 0.00119 0.00120 -2.01492 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.13677 -0.00087 0.00000 -0.01054 -0.01056 1.12621 D32 -1.61200 -0.00071 0.00000 -0.01150 -0.01150 -1.62350 D33 -0.60171 -0.00051 0.00000 -0.01982 -0.01982 -0.62153 D34 2.93271 -0.00035 0.00000 -0.02077 -0.02076 2.91195 D35 3.08189 -0.00047 0.00000 -0.00788 -0.00790 3.07399 D36 0.33313 -0.00031 0.00000 -0.00884 -0.00885 0.32428 D37 -1.13606 0.00077 0.00000 0.01116 0.01117 -1.12489 D38 -3.07014 0.00014 0.00000 0.00400 0.00401 -3.06613 D39 0.61762 -0.00014 0.00000 0.00280 0.00280 0.62042 D40 1.61330 0.00057 0.00000 0.01159 0.01159 1.62489 D41 -0.32078 -0.00006 0.00000 0.00443 0.00443 -0.31635 D42 -2.91621 -0.00034 0.00000 0.00323 0.00322 -2.91299 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.030164 0.001800 NO RMS Displacement 0.007514 0.001200 NO Predicted change in Energy=-6.216060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668058 2.701392 0.245021 2 6 0 1.413162 1.547351 0.084599 3 6 0 0.869597 0.420395 -0.506180 4 6 0 -0.658796 -0.158296 0.830736 5 6 0 -0.590470 0.788723 1.837216 6 6 0 -0.865593 2.120710 1.586536 7 1 0 1.091749 3.537941 0.769061 8 1 0 -0.044182 2.965166 -0.515215 9 1 0 2.262312 1.409490 0.732035 10 1 0 0.170356 0.549124 -1.312176 11 1 0 1.450896 -0.481297 -0.561350 12 1 0 -1.415172 -0.051198 0.074716 13 1 0 -0.379467 -1.174321 1.039704 14 1 0 0.016996 0.559352 2.696058 15 1 0 -0.737468 2.845350 2.369114 16 1 0 -1.632982 2.363605 0.874540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383012 0.000000 3 C 2.409952 1.383660 0.000000 4 C 3.206465 2.785492 2.111448 0.000000 5 C 2.788778 2.767982 2.785492 1.383660 0.000000 6 C 2.118712 2.788778 3.206465 2.409952 1.383012 7 H 1.074219 2.129376 3.375601 4.090279 3.395440 8 H 1.074627 2.119865 2.703874 3.456205 3.251041 9 H 2.108990 1.076678 2.109772 3.316710 3.121721 10 H 2.702744 2.119435 1.074774 2.404165 3.248836 11 H 3.375289 2.129340 1.074244 2.548144 3.396063 12 H 3.456241 3.248836 2.404165 1.074774 2.119435 13 H 4.092674 3.396063 2.548144 1.074244 2.129340 14 H 3.319608 3.121721 3.316710 2.109772 1.076678 15 H 2.551078 3.395440 4.090278 3.375601 2.129376 16 H 2.409395 3.251041 3.456205 2.703875 2.119865 6 7 8 9 10 6 C 0.000000 7 H 2.551078 0.000000 8 H 2.409394 1.807699 0.000000 9 H 3.319608 2.429381 3.048882 0.000000 10 H 3.456242 3.756799 2.553122 3.048821 0.000000 11 H 4.092674 4.248912 3.757060 2.430291 1.807012 12 H 2.702744 4.432684 3.365425 4.011180 2.190378 13 H 3.375289 4.944000 4.434585 3.708063 2.967138 14 H 2.108990 3.706805 4.012974 3.101865 4.011180 15 H 1.074219 2.527030 2.968898 3.706805 4.432684 16 H 1.074627 2.968897 2.194899 4.012974 3.365426 11 12 13 14 15 11 H 0.000000 12 H 2.967139 0.000000 13 H 2.528613 1.807012 0.000000 14 H 3.708063 3.048821 2.430291 0.000000 15 H 4.944000 3.756799 4.248912 2.429381 0.000000 16 H 4.434586 2.553122 3.757060 3.048882 1.807699 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 -1.059356 1.204943 0.179398 2 6 0 -1.383991 -0.000085 -0.416626 3 6 0 -1.055724 -1.205006 0.179125 4 6 0 1.055724 -1.205006 0.179126 5 6 0 1.383991 -0.000085 -0.416626 6 6 0 1.059356 1.204943 0.179398 7 1 0 -1.263515 2.124396 -0.337198 8 1 0 -1.097449 1.277016 1.250928 9 1 0 -1.550933 0.000097 -1.480282 10 1 0 -1.095189 -1.276105 1.250819 11 1 0 -1.264307 -2.124516 -0.335651 12 1 0 1.095189 -1.276105 1.250819 13 1 0 1.264306 -2.124516 -0.335651 14 1 0 1.550932 0.000097 -1.480282 15 1 0 1.263515 2.124396 -0.337199 16 1 0 1.097450 1.277017 1.250928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390022 3.8092905 2.4037615 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 229.3894136096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 0.000000 0.000000 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) = -231.602691316 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.002724775 -0.000124042 -0.001331239 2 6 -0.001224141 0.001162390 -0.000310770 3 6 0.001213548 0.000108530 -0.000778134 4 6 -0.000814520 -0.000659354 0.000995873 5 6 -0.000687389 0.001365618 -0.000780269 6 6 -0.001301717 -0.001648591 0.002190819 7 1 0.000125125 -0.000098106 -0.000112504 8 1 -0.000199537 -0.000180219 0.000313088 9 1 -0.000064768 0.000092769 -0.000386202 10 1 0.000047069 -0.000029498 0.000173149 11 1 0.000051677 0.000080534 0.000093817 12 1 0.000168169 0.000016350 0.000067218 13 1 0.000051564 0.000080493 0.000093918 14 1 -0.000387726 -0.000029506 -0.000103706 15 1 -0.000070202 -0.000172060 0.000058352 16 1 0.000368072 0.000034693 -0.000183410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724775 RMS 0.000781810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311035 RMS 0.000411153 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23356 0.00587 0.01392 0.01648 0.01999 Eigenvalues --- 0.02658 0.04134 0.04505 0.05295 0.06099 Eigenvalues --- 0.06222 0.06448 0.06605 0.06646 0.07199 Eigenvalues --- 0.07866 0.08198 0.08272 0.08325 0.08654 Eigenvalues --- 0.09778 0.09973 0.14863 0.14865 0.15994 Eigenvalues --- 0.16152 0.19254 0.30448 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34470 0.34598 0.38243 0.38467 0.40673 Eigenvalues --- 0.41594 0.493841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58170 -0.57387 -0.17040 -0.17040 0.16917 R5 D35 D18 D4 D41 1 0.16917 0.13415 -0.13415 -0.13071 0.13071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 -0.17040 0.00114 -0.23356 2 R2 -0.58397 0.58170 0.00000 0.00587 3 R3 0.00403 0.00480 0.00000 0.01392 4 R4 0.00295 0.00424 -0.00054 0.01648 5 R5 -0.05322 0.16917 0.00000 0.01999 6 R6 -0.00005 -0.02291 -0.00007 0.02658 7 R7 0.58176 -0.57387 0.00000 0.04134 8 R8 -0.00307 0.00301 -0.00061 0.04505 9 R9 -0.00415 0.00642 0.00000 0.05295 10 R10 -0.05322 0.16917 0.00021 0.06099 11 R11 -0.00307 0.00301 0.00000 0.06222 12 R12 -0.00415 0.00642 0.00000 0.06448 13 R13 0.05300 -0.17040 0.00023 0.06605 14 R14 -0.00005 -0.02291 0.00000 0.06646 15 R15 0.00403 0.00480 -0.00005 0.07199 16 R16 0.00295 0.00424 0.00000 0.07866 17 A1 0.11047 -0.10883 0.00007 0.08198 18 A2 -0.04492 0.03525 0.00000 0.08272 19 A3 -0.01561 0.02715 -0.00024 0.08325 20 A4 0.04287 -0.00549 0.00000 0.08654 21 A5 0.00004 -0.02650 0.00051 0.09778 22 A6 -0.02158 0.01274 -0.00007 0.09973 23 A7 -0.00015 0.04971 0.00006 0.14863 24 A8 -0.00673 -0.02925 0.00000 0.14865 25 A9 0.00666 -0.01568 0.00000 0.15994 26 A10 -0.10911 0.08707 -0.00093 0.16152 27 A11 0.01610 -0.02147 0.00000 0.19254 28 A12 0.04550 -0.03571 0.00141 0.30448 29 A13 -0.00144 0.00508 -0.00013 0.34422 30 A14 -0.04308 0.03630 0.00000 0.34437 31 A15 0.02192 -0.01250 0.00000 0.34437 32 A16 -0.10911 0.08707 -0.00007 0.34439 33 A17 -0.00144 0.00508 0.00000 0.34441 34 A18 -0.04308 0.03630 0.00000 0.34441 35 A19 0.01610 -0.02147 -0.00016 0.34448 36 A20 0.04550 -0.03571 -0.00019 0.34470 37 A21 0.02192 -0.01250 0.00000 0.34598 38 A22 -0.00015 0.04971 -0.00103 0.38243 39 A23 0.00666 -0.01568 0.00000 0.38467 40 A24 -0.00673 -0.02925 0.00000 0.40673 41 A25 0.11047 -0.10883 -0.00092 0.41594 42 A26 0.04287 -0.00549 -0.00276 0.49384 43 A27 0.00004 -0.02650 0.000001000.00000 44 A28 -0.04492 0.03525 0.000001000.00000 45 A29 -0.01561 0.02715 0.000001000.00000 46 A30 -0.02158 0.01274 0.000001000.00000 47 D1 0.05453 -0.05488 0.000001000.00000 48 D2 0.05374 -0.06426 0.000001000.00000 49 D3 0.16408 -0.12133 0.000001000.00000 50 D4 0.16329 -0.13071 0.000001000.00000 51 D5 -0.00624 0.03245 0.000001000.00000 52 D6 -0.00703 0.02307 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01277 -0.00691 0.000001000.00000 55 D9 -0.00375 -0.00068 0.000001000.00000 56 D10 -0.01277 0.00691 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01652 0.00623 0.000001000.00000 59 D13 0.00374 0.00068 0.000001000.00000 60 D14 0.01652 -0.00623 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05722 -0.04473 0.000001000.00000 63 D17 -0.00406 0.00586 0.000001000.00000 64 D18 0.16589 -0.13415 0.000001000.00000 65 D19 0.05512 -0.03827 0.000001000.00000 66 D20 -0.00615 0.01232 0.000001000.00000 67 D21 0.16379 -0.12768 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00368 -0.00488 0.000001000.00000 70 D24 0.01270 -0.01163 0.000001000.00000 71 D25 0.00368 0.00488 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01638 -0.00676 0.000001000.00000 74 D28 -0.01270 0.01163 0.000001000.00000 75 D29 -0.01638 0.00676 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05722 0.04474 0.000001000.00000 78 D32 -0.05513 0.03827 0.000001000.00000 79 D33 0.00406 -0.00586 0.000001000.00000 80 D34 0.00615 -0.01232 0.000001000.00000 81 D35 -0.16589 0.13415 0.000001000.00000 82 D36 -0.16379 0.12768 0.000001000.00000 83 D37 -0.05452 0.05488 0.000001000.00000 84 D38 -0.16408 0.12133 0.000001000.00000 85 D39 0.00624 -0.03245 0.000001000.00000 86 D40 -0.05373 0.06426 0.000001000.00000 87 D41 -0.16329 0.13071 0.000001000.00000 88 D42 0.00703 -0.02307 0.000001000.00000 RFO step: Lambda0=5.592701806D-06 Lambda=-6.34745987D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446405 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61351 -0.00135 0.00000 -0.00187 -0.00187 2.61164 R2 4.00379 0.00231 0.00000 0.00835 0.00835 4.01214 R3 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R4 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R5 2.61474 -0.00010 0.00000 -0.00016 -0.00016 2.61457 R6 2.03463 -0.00030 0.00000 0.00082 0.00082 2.03544 R7 3.99006 0.00138 0.00000 0.00967 0.00967 3.99973 R8 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R9 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R10 2.61474 -0.00010 0.00000 -0.00016 -0.00016 2.61457 R11 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R12 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R13 2.61351 -0.00135 0.00000 -0.00187 -0.00187 2.61164 R14 2.03463 -0.00030 0.00000 0.00082 0.00082 2.03544 R15 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R16 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 A1 1.80774 -0.00002 0.00000 0.00145 0.00145 1.80919 A2 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A3 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A4 1.76201 0.00034 0.00000 0.00275 0.00275 1.76476 A5 1.60625 -0.00045 0.00000 -0.00410 -0.00410 1.60215 A6 1.99915 0.00007 0.00000 0.00001 0.00002 1.99917 A7 2.11473 0.00069 0.00000 -0.00016 -0.00016 2.11457 A8 2.05104 -0.00034 0.00000 0.00145 0.00145 2.05249 A9 2.05137 -0.00034 0.00000 0.00014 0.00014 2.05151 A10 1.81033 0.00004 0.00000 0.00103 0.00103 1.81136 A11 2.06943 0.00004 0.00000 0.00230 0.00229 2.07172 A12 2.08633 -0.00009 0.00000 -0.00230 -0.00231 2.08402 A13 1.60752 -0.00028 0.00000 0.00318 0.00318 1.61070 A14 1.76620 0.00021 0.00000 -0.00380 -0.00380 1.76240 A15 1.99772 0.00006 0.00000 -0.00003 -0.00002 1.99769 A16 1.81033 0.00004 0.00000 0.00103 0.00103 1.81136 A17 1.60752 -0.00028 0.00000 0.00318 0.00318 1.61070 A18 1.76620 0.00021 0.00000 -0.00380 -0.00380 1.76240 A19 2.06943 0.00004 0.00000 0.00230 0.00229 2.07172 A20 2.08633 -0.00009 0.00000 -0.00230 -0.00231 2.08402 A21 1.99772 0.00006 0.00000 -0.00003 -0.00002 1.99769 A22 2.11473 0.00069 0.00000 -0.00016 -0.00016 2.11457 A23 2.05137 -0.00034 0.00000 0.00014 0.00014 2.05151 A24 2.05104 -0.00034 0.00000 0.00145 0.00145 2.05249 A25 1.80774 -0.00002 0.00000 0.00145 0.00145 1.80919 A26 1.76201 0.00034 0.00000 0.00275 0.00275 1.76476 A27 1.60625 -0.00045 0.00000 -0.00410 -0.00410 1.60215 A28 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A29 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A30 1.99915 0.00007 0.00000 0.00001 0.00002 1.99917 D1 1.12489 -0.00042 0.00000 -0.00239 -0.00239 1.12250 D2 -1.62489 -0.00035 0.00000 -0.00651 -0.00651 -1.63139 D3 3.06613 -0.00006 0.00000 0.00186 0.00186 3.06799 D4 0.31635 0.00000 0.00000 -0.00225 -0.00226 0.31409 D5 -0.62042 0.00010 0.00000 0.00154 0.00154 -0.61888 D6 2.91299 0.00016 0.00000 -0.00257 -0.00258 2.91041 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17037 0.00002 0.00000 0.00130 0.00130 2.17167 D9 -2.09729 0.00003 0.00000 0.00073 0.00073 -2.09656 D10 -2.17037 -0.00002 0.00000 -0.00130 -0.00130 -2.17167 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01553 0.00001 0.00000 -0.00057 -0.00057 2.01496 D13 2.09729 -0.00003 0.00000 -0.00073 -0.00073 2.09656 D14 -2.01553 -0.00001 0.00000 0.00057 0.00057 -2.01496 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12621 0.00039 0.00000 0.00260 0.00260 -1.12361 D17 0.62153 0.00010 0.00000 0.00780 0.00780 0.62933 D18 -3.07399 0.00014 0.00000 0.00774 0.00773 -3.06625 D19 1.62350 0.00032 0.00000 0.00700 0.00700 1.63050 D20 -2.91195 0.00003 0.00000 0.01220 0.01220 -2.89974 D21 -0.32428 0.00007 0.00000 0.01213 0.01213 -0.31215 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09622 -0.00003 0.00000 0.00356 0.00356 2.09979 D24 -2.17204 -0.00001 0.00000 0.00377 0.00377 -2.16828 D25 -2.09622 0.00003 0.00000 -0.00356 -0.00356 -2.09979 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01492 0.00002 0.00000 0.00021 0.00021 2.01512 D28 2.17204 0.00001 0.00000 -0.00377 -0.00377 2.16828 D29 -2.01492 -0.00002 0.00000 -0.00021 -0.00021 -2.01512 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.12621 -0.00039 0.00000 -0.00260 -0.00260 1.12361 D32 -1.62350 -0.00032 0.00000 -0.00700 -0.00700 -1.63050 D33 -0.62153 -0.00010 0.00000 -0.00780 -0.00780 -0.62933 D34 2.91195 -0.00003 0.00000 -0.01220 -0.01220 2.89975 D35 3.07399 -0.00014 0.00000 -0.00774 -0.00773 3.06625 D36 0.32428 -0.00007 0.00000 -0.01213 -0.01213 0.31215 D37 -1.12489 0.00042 0.00000 0.00239 0.00239 -1.12250 D38 -3.06613 0.00006 0.00000 -0.00186 -0.00186 -3.06799 D39 0.62042 -0.00010 0.00000 -0.00154 -0.00154 0.61888 D40 1.62489 0.00035 0.00000 0.00651 0.00651 1.63139 D41 -0.31635 0.00000 0.00000 0.00225 0.00226 -0.31409 D42 -2.91299 -0.00016 0.00000 0.00258 0.00258 -2.91041 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.017314 0.001800 NO RMS Displacement 0.004463 0.001200 NO Predicted change in Energy=-2.898270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670337 2.701793 0.244310 2 6 0 1.415149 1.549096 0.081424 3 6 0 0.870481 0.422276 -0.508397 4 6 0 -0.661618 -0.157817 0.831760 5 6 0 -0.594168 0.788315 1.839013 6 6 0 -0.866513 2.119900 1.588624 7 1 0 1.095886 3.538576 0.766055 8 1 0 -0.045025 2.964881 -0.512824 9 1 0 2.269065 1.411853 0.723417 10 1 0 0.174423 0.548488 -1.317218 11 1 0 1.451218 -0.479985 -0.558102 12 1 0 -1.419736 -0.055103 0.077224 13 1 0 -0.377026 -1.172207 1.041097 14 1 0 0.007833 0.555690 2.701361 15 1 0 -0.740673 2.843205 2.372531 16 1 0 -1.630636 2.364526 0.874143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382023 0.000000 3 C 2.408905 1.383573 0.000000 4 C 3.208828 2.790971 2.116568 0.000000 5 C 2.793466 2.775835 2.790971 1.383573 0.000000 6 C 2.123132 2.793466 3.208828 2.408905 1.382023 7 H 1.074019 2.128070 3.374368 4.093466 3.401685 8 H 1.074341 2.118887 2.702408 3.455334 3.251174 9 H 2.109365 1.077109 2.110134 3.326336 3.135516 10 H 2.705739 2.120570 1.074532 2.411626 3.257306 11 H 3.373033 2.127784 1.074151 2.549428 3.396814 12 H 3.463640 3.257306 2.411626 1.074532 2.120570 13 H 4.091420 3.396815 2.549428 1.074151 2.127784 14 H 3.328929 3.135516 3.326335 2.110134 1.077109 15 H 2.557396 3.401685 4.093466 3.374368 2.128070 16 H 2.409340 3.251174 3.455335 2.702408 2.118887 6 7 8 9 10 6 C 0.000000 7 H 2.557396 0.000000 8 H 2.409340 1.807301 0.000000 9 H 3.328929 2.429221 3.048803 0.000000 10 H 3.463640 3.758956 2.556201 3.049118 0.000000 11 H 4.091420 4.245997 3.756047 2.426977 1.806715 12 H 2.705739 4.440425 3.370206 4.022037 2.202302 13 H 3.373033 4.943338 4.431748 3.712153 2.970949 14 H 2.109365 3.718451 4.017210 3.123851 4.022037 15 H 1.074019 2.537175 2.970523 3.718450 4.440425 16 H 1.074341 2.970522 2.190494 4.017210 3.370207 11 12 13 14 15 11 H 0.000000 12 H 2.970949 0.000000 13 H 2.525684 1.806715 0.000000 14 H 3.712153 3.049117 2.426977 0.000000 15 H 4.943338 3.758956 4.245997 2.429221 0.000000 16 H 4.431748 2.556201 3.756048 3.048803 1.807301 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 -1.061566 1.204457 0.178979 2 6 0 -1.387918 0.000394 -0.415760 3 6 0 -1.058284 -1.204446 0.179198 4 6 0 1.058284 -1.204446 0.179199 5 6 0 1.387918 0.000394 -0.415760 6 6 0 1.061566 1.204457 0.178978 7 1 0 -1.268587 2.123638 -0.336544 8 1 0 -1.095247 1.276320 1.250384 9 1 0 -1.561926 -0.000156 -1.478721 10 1 0 -1.101151 -1.279873 1.250222 11 1 0 -1.262842 -2.122354 -0.339842 12 1 0 1.101151 -1.279873 1.250223 13 1 0 1.262842 -2.122354 -0.339841 14 1 0 1.561926 -0.000157 -1.478721 15 1 0 1.268588 2.123638 -0.336545 16 1 0 1.095247 1.276321 1.250384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430855 3.7927881 2.3976262 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 229.2504045291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 0.000000 0.000000 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) = -231.602722343 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 0.002635819 0.000566285 -0.001329448 2 6 -0.001164379 0.000600349 0.000229285 3 6 0.001140937 -0.000682141 -0.000281235 4 6 -0.000041847 -0.001129972 0.000753357 5 6 0.000027805 0.001051749 -0.000813524 6 6 -0.001569726 -0.001026056 0.002349228 7 1 0.000016727 0.000052593 0.000098798 8 1 -0.000334939 -0.000143608 0.000195752 9 1 -0.000538016 0.000111787 -0.000324005 10 1 -0.000431967 0.000036085 0.000381279 11 1 0.000129316 0.000008981 -0.000241831 12 1 0.000355900 0.000334390 -0.000307885 13 1 -0.000231442 -0.000127612 0.000073735 14 1 -0.000315558 0.000196022 -0.000518594 15 1 0.000068886 0.000072346 0.000053167 16 1 0.000252482 0.000078801 -0.000318079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635819 RMS 0.000754156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707084 RMS 0.000358980 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23464 0.00585 0.01319 0.01390 0.01996 Eigenvalues --- 0.02834 0.04031 0.04137 0.05296 0.06220 Eigenvalues --- 0.06255 0.06446 0.06633 0.06649 0.07373 Eigenvalues --- 0.07867 0.08209 0.08277 0.08318 0.08658 Eigenvalues --- 0.09752 0.10034 0.14885 0.14886 0.16008 Eigenvalues --- 0.16321 0.19256 0.29429 0.34423 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34598 0.37839 0.38488 0.40681 Eigenvalues --- 0.41518 0.475971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.60674 -0.54927 -0.17425 -0.17425 0.17101 R5 D41 D4 D38 D3 1 0.17101 0.14366 -0.14366 0.11669 -0.11669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05304 -0.17425 0.00162 -0.23464 2 R2 -0.58345 0.60674 0.00000 0.00585 3 R3 0.00406 0.00428 -0.00032 0.01319 4 R4 0.00298 0.00313 0.00000 0.01390 5 R5 -0.05315 0.17101 0.00000 0.01996 6 R6 -0.00002 -0.02169 0.00046 0.02834 7 R7 0.58235 -0.54927 0.00018 0.04031 8 R8 -0.00304 0.00294 0.00000 0.04137 9 R9 -0.00412 0.00668 0.00000 0.05296 10 R10 -0.05315 0.17101 0.00000 0.06220 11 R11 -0.00304 0.00294 0.00011 0.06255 12 R12 -0.00412 0.00668 0.00000 0.06446 13 R13 0.05304 -0.17425 0.00005 0.06633 14 R14 -0.00002 -0.02169 0.00000 0.06649 15 R15 0.00406 0.00428 0.00021 0.07373 16 R16 0.00298 0.00313 0.00000 0.07867 17 A1 0.11018 -0.10420 -0.00004 0.08209 18 A2 -0.04521 0.03531 0.00000 0.08277 19 A3 -0.01544 0.02886 -0.00035 0.08318 20 A4 0.04289 0.00542 0.00000 0.08658 21 A5 0.00034 -0.04684 0.00004 0.09752 22 A6 -0.02152 0.01299 -0.00019 0.10034 23 A7 -0.00003 0.05513 0.00000 0.14885 24 A8 -0.00673 -0.02559 -0.00003 0.14886 25 A9 0.00666 -0.01850 0.00000 0.16008 26 A10 -0.10952 0.09124 -0.00023 0.16321 27 A11 0.01638 -0.01228 0.00000 0.19256 28 A12 0.04523 -0.04587 0.00164 0.29429 29 A13 -0.00085 0.02094 0.00006 0.34423 30 A14 -0.04330 0.02289 0.00000 0.34437 31 A15 0.02194 -0.01427 0.00000 0.34437 32 A16 -0.10952 0.09124 0.00000 0.34439 33 A17 -0.00085 0.02094 0.00000 0.34441 34 A18 -0.04330 0.02289 0.00000 0.34441 35 A19 0.01638 -0.01228 -0.00001 0.34448 36 A20 0.04523 -0.04587 0.00011 0.34477 37 A21 0.02194 -0.01427 0.00000 0.34598 38 A22 -0.00003 0.05513 -0.00177 0.37839 39 A23 0.00666 -0.01850 0.00000 0.38488 40 A24 -0.00673 -0.02559 0.00000 0.40681 41 A25 0.11018 -0.10420 0.00002 0.41518 42 A26 0.04289 0.00542 -0.00150 0.47597 43 A27 0.00034 -0.04684 0.000001000.00000 44 A28 -0.04521 0.03531 0.000001000.00000 45 A29 -0.01544 0.02886 0.000001000.00000 46 A30 -0.02152 0.01299 0.000001000.00000 47 D1 0.05517 -0.06706 0.000001000.00000 48 D2 0.05405 -0.09403 0.000001000.00000 49 D3 0.16450 -0.11669 0.000001000.00000 50 D4 0.16338 -0.14366 0.000001000.00000 51 D5 -0.00576 0.04105 0.000001000.00000 52 D6 -0.00688 0.01408 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01301 -0.00080 0.000001000.00000 55 D9 -0.00351 0.00235 0.000001000.00000 56 D10 -0.01301 0.00080 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01652 0.00315 0.000001000.00000 59 D13 0.00351 -0.00235 0.000001000.00000 60 D14 0.01652 -0.00315 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05653 -0.03221 0.000001000.00000 63 D17 -0.00467 0.04338 0.000001000.00000 64 D18 0.16534 -0.10248 0.000001000.00000 65 D19 0.05479 -0.00679 0.000001000.00000 66 D20 -0.00641 0.06880 0.000001000.00000 67 D21 0.16360 -0.07706 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00388 0.01088 0.000001000.00000 70 D24 0.01256 0.00424 0.000001000.00000 71 D25 0.00388 -0.01088 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01644 -0.00664 0.000001000.00000 74 D28 -0.01256 -0.00424 0.000001000.00000 75 D29 -0.01644 0.00664 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05653 0.03221 0.000001000.00000 78 D32 -0.05479 0.00679 0.000001000.00000 79 D33 0.00467 -0.04338 0.000001000.00000 80 D34 0.00640 -0.06880 0.000001000.00000 81 D35 -0.16534 0.10248 0.000001000.00000 82 D36 -0.16360 0.07706 0.000001000.00000 83 D37 -0.05516 0.06706 0.000001000.00000 84 D38 -0.16450 0.11669 0.000001000.00000 85 D39 0.00577 -0.04105 0.000001000.00000 86 D40 -0.05405 0.09403 0.000001000.00000 87 D41 -0.16338 0.14366 0.000001000.00000 88 D42 0.00688 -0.01408 0.000001000.00000 RFO step: Lambda0=1.123831576D-05 Lambda=-4.10832834D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211177 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 -0.00057 0.00000 0.00078 0.00078 2.61242 R2 4.01214 0.00171 0.00000 0.00216 0.00216 4.01430 R3 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 R4 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R5 2.61457 0.00032 0.00000 -0.00091 -0.00091 2.61366 R6 2.03544 -0.00063 0.00000 -0.00084 -0.00084 2.03460 R7 3.99973 0.00030 0.00000 0.01263 0.01263 4.01237 R8 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R9 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R10 2.61457 0.00032 0.00000 -0.00091 -0.00091 2.61366 R11 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R12 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R13 2.61164 -0.00057 0.00000 0.00078 0.00078 2.61242 R14 2.03544 -0.00063 0.00000 -0.00084 -0.00084 2.03460 R15 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 R16 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 A1 1.80919 -0.00031 0.00000 -0.00177 -0.00176 1.80743 A2 2.08697 0.00006 0.00000 0.00127 0.00126 2.08823 A3 2.07149 0.00010 0.00000 0.00034 0.00034 2.07183 A4 1.76476 0.00026 0.00000 0.00062 0.00062 1.76539 A5 1.60215 -0.00031 0.00000 -0.00309 -0.00309 1.59906 A6 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 A7 2.11457 0.00121 0.00000 0.00419 0.00418 2.11876 A8 2.05249 -0.00057 0.00000 -0.00023 -0.00025 2.05224 A9 2.05151 -0.00057 0.00000 -0.00099 -0.00100 2.05051 A10 1.81136 -0.00012 0.00000 -0.00367 -0.00366 1.80770 A11 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A12 2.08402 0.00005 0.00000 0.00133 0.00131 2.08533 A13 1.61070 -0.00038 0.00000 -0.00165 -0.00164 1.60906 A14 1.76240 0.00029 0.00000 -0.00272 -0.00272 1.75968 A15 1.99769 0.00005 0.00000 0.00125 0.00124 1.99894 A16 1.81136 -0.00012 0.00000 -0.00367 -0.00366 1.80770 A17 1.61070 -0.00038 0.00000 -0.00165 -0.00164 1.60906 A18 1.76240 0.00029 0.00000 -0.00272 -0.00272 1.75968 A19 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A20 2.08402 0.00005 0.00000 0.00133 0.00131 2.08533 A21 1.99769 0.00005 0.00000 0.00125 0.00124 1.99894 A22 2.11457 0.00121 0.00000 0.00419 0.00418 2.11876 A23 2.05151 -0.00057 0.00000 -0.00099 -0.00100 2.05051 A24 2.05249 -0.00057 0.00000 -0.00023 -0.00025 2.05224 A25 1.80919 -0.00031 0.00000 -0.00177 -0.00176 1.80743 A26 1.76476 0.00026 0.00000 0.00062 0.00062 1.76539 A27 1.60215 -0.00031 0.00000 -0.00309 -0.00309 1.59906 A28 2.08697 0.00006 0.00000 0.00127 0.00126 2.08823 A29 2.07149 0.00010 0.00000 0.00035 0.00034 2.07183 A30 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 D1 1.12250 -0.00028 0.00000 0.00380 0.00380 1.12630 D2 -1.63139 -0.00031 0.00000 -0.00448 -0.00449 -1.63588 D3 3.06799 -0.00015 0.00000 0.00394 0.00394 3.07193 D4 0.31409 -0.00018 0.00000 -0.00434 -0.00434 0.30975 D5 -0.61888 0.00024 0.00000 0.00841 0.00841 -0.61047 D6 2.91041 0.00021 0.00000 0.00013 0.00012 2.91054 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17167 0.00005 0.00000 0.00095 0.00095 2.17262 D9 -2.09656 0.00004 0.00000 0.00088 0.00087 -2.09569 D10 -2.17167 -0.00005 0.00000 -0.00095 -0.00095 -2.17262 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01496 -0.00001 0.00000 -0.00008 -0.00008 2.01488 D13 2.09656 -0.00004 0.00000 -0.00088 -0.00087 2.09569 D14 -2.01496 0.00001 0.00000 0.00008 0.00008 -2.01488 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12361 0.00018 0.00000 -0.00282 -0.00283 -1.12644 D17 0.62933 -0.00034 0.00000 -0.00638 -0.00639 0.62295 D18 -3.06625 -0.00012 0.00000 0.00249 0.00249 -3.06376 D19 1.63050 0.00021 0.00000 0.00561 0.00561 1.63611 D20 -2.89974 -0.00031 0.00000 0.00205 0.00205 -2.89770 D21 -0.31215 -0.00009 0.00000 0.01093 0.01093 -0.30122 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09979 -0.00013 0.00000 0.00064 0.00064 2.10043 D24 -2.16828 -0.00013 0.00000 0.00117 0.00117 -2.16711 D25 -2.09979 0.00013 0.00000 -0.00064 -0.00064 -2.10043 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01512 0.00000 0.00000 0.00053 0.00053 2.01565 D28 2.16828 0.00013 0.00000 -0.00117 -0.00117 2.16711 D29 -2.01512 0.00000 0.00000 -0.00053 -0.00053 -2.01565 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.12361 -0.00018 0.00000 0.00282 0.00283 1.12644 D32 -1.63050 -0.00021 0.00000 -0.00561 -0.00561 -1.63611 D33 -0.62933 0.00034 0.00000 0.00638 0.00639 -0.62295 D34 2.89975 0.00031 0.00000 -0.00205 -0.00205 2.89770 D35 3.06625 0.00012 0.00000 -0.00249 -0.00249 3.06376 D36 0.31215 0.00009 0.00000 -0.01093 -0.01093 0.30122 D37 -1.12250 0.00028 0.00000 -0.00379 -0.00380 -1.12630 D38 -3.06799 0.00015 0.00000 -0.00394 -0.00394 -3.07193 D39 0.61888 -0.00024 0.00000 -0.00840 -0.00841 0.61047 D40 1.63139 0.00031 0.00000 0.00448 0.00449 1.63588 D41 -0.31409 0.00018 0.00000 0.00434 0.00434 -0.30975 D42 -2.91041 -0.00021 0.00000 -0.00013 -0.00012 -2.91054 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.005382 0.001800 NO RMS Displacement 0.002113 0.001200 NO Predicted change in Energy=-1.495192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670883 2.703436 0.244742 2 6 0 1.413348 1.548728 0.081880 3 6 0 0.872788 0.422171 -0.511084 4 6 0 -0.664150 -0.159754 0.833306 5 6 0 -0.593518 0.788875 1.837325 6 6 0 -0.866795 2.121229 1.589781 7 1 0 1.097201 3.540089 0.766248 8 1 0 -0.046992 2.966159 -0.510182 9 1 0 2.268973 1.411866 0.720928 10 1 0 0.175627 0.546503 -1.319187 11 1 0 1.452807 -0.480800 -0.557395 12 1 0 -1.420811 -0.057950 0.077249 13 1 0 -0.376131 -1.173284 1.042411 14 1 0 0.005551 0.554873 2.700787 15 1 0 -0.741159 2.844036 2.374300 16 1 0 -1.628627 2.367311 0.873308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382435 0.000000 3 C 2.411681 1.383091 0.000000 4 C 3.213500 2.792767 2.123252 0.000000 5 C 2.792951 2.772449 2.792767 1.383091 0.000000 6 C 2.124276 2.792951 3.213500 2.411681 1.382435 7 H 1.074107 2.129279 3.376885 4.098256 3.402193 8 H 1.074373 2.119490 2.705156 3.457915 3.248083 9 H 2.109217 1.076665 2.108715 3.329538 3.135014 10 H 2.709891 2.121178 1.074487 2.416040 3.257898 11 H 3.375527 2.128195 1.074208 2.553160 3.396204 12 H 3.468212 3.257897 2.416041 1.074487 2.121178 13 H 4.094078 3.396205 2.553160 1.074208 2.128195 14 H 3.330338 3.135014 3.329538 2.108715 1.076665 15 H 2.559034 3.402192 4.098256 3.376885 2.129279 16 H 2.407452 3.248083 3.457917 2.705157 2.119490 6 7 8 9 10 6 C 0.000000 7 H 2.559034 0.000000 8 H 2.407452 1.807719 0.000000 9 H 3.330337 2.429905 3.048795 0.000000 10 H 3.468213 3.762964 2.561013 3.048445 0.000000 11 H 4.094078 4.248063 3.759409 2.425370 1.807448 12 H 2.709891 4.445335 3.373084 4.023579 2.205451 13 H 3.375528 4.945995 4.433268 3.712536 2.973088 14 H 2.109217 3.720976 4.015891 3.126877 4.023579 15 H 1.074107 2.539664 2.969347 3.720974 4.445335 16 H 1.074373 2.969346 2.185002 4.015891 3.373086 11 12 13 14 15 11 H 0.000000 12 H 2.973089 0.000000 13 H 2.526644 1.807448 0.000000 14 H 3.712535 3.048445 2.425370 0.000000 15 H 4.945994 3.762964 4.248063 2.429905 0.000000 16 H 4.433270 2.561013 3.759409 3.048795 1.807719 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 -1.062138 1.205981 0.178558 2 6 0 -1.386224 0.000290 -0.415078 3 6 0 -1.061626 -1.205700 0.179199 4 6 0 1.061626 -1.205701 0.179199 5 6 0 1.386225 0.000289 -0.415078 6 6 0 1.062138 1.205980 0.178558 7 1 0 -1.269831 2.124959 -0.337238 8 1 0 -1.092500 1.278281 1.250066 9 1 0 -1.563438 -0.000845 -1.477058 10 1 0 -1.102726 -1.282712 1.250135 11 1 0 -1.263322 -2.123096 -0.341980 12 1 0 1.102725 -1.282711 1.250135 13 1 0 1.263321 -2.123097 -0.341979 14 1 0 1.563439 -0.000847 -1.477058 15 1 0 1.269832 2.124958 -0.337240 16 1 0 1.092501 1.278281 1.250065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358308 3.7906699 2.3941864 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 229.1582407073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 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) = -231.602739962 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001715958 -0.000069833 -0.000975140 2 6 -0.000458756 0.000518539 -0.000797124 3 6 0.001097418 0.000041939 0.000001609 4 6 -0.000067801 -0.000399236 0.001020832 5 6 -0.000914433 0.000346002 -0.000398514 6 6 -0.000948447 -0.001078646 0.001355460 7 1 0.000089572 -0.000108889 0.000016549 8 1 -0.000035376 -0.000034438 0.000028635 9 1 -0.000420345 0.000069332 0.000096704 10 1 -0.000490571 0.000014083 0.000463726 11 1 0.000189164 0.000208031 -0.000310659 12 1 0.000443014 0.000367561 -0.000352900 13 1 -0.000376381 -0.000006098 0.000184039 14 1 0.000081303 0.000259273 -0.000342094 15 1 0.000054064 -0.000122324 0.000047595 16 1 0.000041617 -0.000005297 -0.000038715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715958 RMS 0.000542634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001589154 RMS 0.000299815 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22807 0.00585 0.00816 0.01394 0.01872 Eigenvalues --- 0.01989 0.04103 0.04115 0.05289 0.06233 Eigenvalues --- 0.06249 0.06436 0.06631 0.06846 0.07364 Eigenvalues --- 0.07866 0.08200 0.08273 0.08338 0.08659 Eigenvalues --- 0.09717 0.10054 0.14934 0.14943 0.15965 Eigenvalues --- 0.17076 0.19256 0.28365 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34451 Eigenvalues --- 0.34487 0.34598 0.37227 0.38483 0.40687 Eigenvalues --- 0.41562 0.471811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.64531 -0.50256 -0.17484 -0.17484 0.16987 R5 D41 D4 A25 A1 1 0.16987 0.15387 -0.15387 -0.11697 -0.11697 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 -0.17484 0.00095 -0.22807 2 R2 -0.58266 0.64531 0.00000 0.00585 3 R3 0.00411 0.00376 0.00048 0.00816 4 R4 0.00303 0.00246 0.00000 0.01394 5 R5 -0.05307 0.16987 -0.00045 0.01872 6 R6 0.00001 -0.02096 0.00000 0.01989 7 R7 0.58325 -0.50256 -0.00008 0.04103 8 R8 -0.00299 0.00240 0.00000 0.04115 9 R9 -0.00408 0.00642 0.00000 0.05289 10 R10 -0.05307 0.16987 0.00000 0.06233 11 R11 -0.00299 0.00240 -0.00007 0.06249 12 R12 -0.00408 0.00642 0.00000 0.06436 13 R13 0.05313 -0.17484 0.00000 0.06631 14 R14 0.00001 -0.02096 -0.00021 0.06846 15 R15 0.00411 0.00376 -0.00011 0.07364 16 R16 0.00303 0.00246 0.00000 0.07866 17 A1 0.10964 -0.11697 0.00017 0.08200 18 A2 -0.04503 0.04157 0.00000 0.08273 19 A3 -0.01509 0.03181 0.00029 0.08338 20 A4 0.04294 -0.00011 0.00000 0.08659 21 A5 0.00073 -0.05809 0.00008 0.09717 22 A6 -0.02131 0.01853 0.00009 0.10054 23 A7 0.00009 0.06000 0.00000 0.14934 24 A8 -0.00675 -0.02314 -0.00004 0.14943 25 A9 0.00673 -0.01830 0.00000 0.15965 26 A10 -0.11005 0.07715 -0.00094 0.17076 27 A11 0.01588 -0.00242 0.00000 0.19256 28 A12 0.04465 -0.04235 0.00108 0.28365 29 A13 -0.00013 0.01884 -0.00003 0.34424 30 A14 -0.04327 0.00505 0.00000 0.34437 31 A15 0.02161 -0.00820 0.00000 0.34437 32 A16 -0.11004 0.07715 0.00001 0.34440 33 A17 -0.00013 0.01884 0.00000 0.34441 34 A18 -0.04327 0.00505 0.00000 0.34441 35 A19 0.01588 -0.00242 0.00004 0.34451 36 A20 0.04465 -0.04235 -0.00008 0.34487 37 A21 0.02161 -0.00820 0.00000 0.34598 38 A22 0.00009 0.06000 -0.00069 0.37227 39 A23 0.00673 -0.01830 0.00000 0.38483 40 A24 -0.00675 -0.02314 0.00000 0.40687 41 A25 0.10965 -0.11697 -0.00026 0.41562 42 A26 0.04294 -0.00011 -0.00194 0.47181 43 A27 0.00073 -0.05809 0.000001000.00000 44 A28 -0.04503 0.04157 0.000001000.00000 45 A29 -0.01509 0.03181 0.000001000.00000 46 A30 -0.02131 0.01853 0.000001000.00000 47 D1 0.05602 -0.04106 0.000001000.00000 48 D2 0.05443 -0.09117 0.000001000.00000 49 D3 0.16532 -0.10376 0.000001000.00000 50 D4 0.16373 -0.15387 0.000001000.00000 51 D5 -0.00508 0.08697 0.000001000.00000 52 D6 -0.00667 0.03686 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01297 -0.00144 0.000001000.00000 55 D9 -0.00337 0.00412 0.000001000.00000 56 D10 -0.01297 0.00143 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01634 0.00555 0.000001000.00000 59 D13 0.00337 -0.00412 0.000001000.00000 60 D14 0.01634 -0.00556 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05529 -0.05729 0.000001000.00000 63 D17 -0.00566 0.01079 0.000001000.00000 64 D18 0.16470 -0.09729 0.000001000.00000 65 D19 0.05408 -0.00826 0.000001000.00000 66 D20 -0.00687 0.05983 0.000001000.00000 67 D21 0.16349 -0.04826 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00388 0.01749 0.000001000.00000 70 D24 0.01250 0.01407 0.000001000.00000 71 D25 0.00388 -0.01749 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01638 -0.00342 0.000001000.00000 74 D28 -0.01250 -0.01408 0.000001000.00000 75 D29 -0.01638 0.00341 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05530 0.05729 0.000001000.00000 78 D32 -0.05409 0.00826 0.000001000.00000 79 D33 0.00566 -0.01079 0.000001000.00000 80 D34 0.00687 -0.05983 0.000001000.00000 81 D35 -0.16470 0.09729 0.000001000.00000 82 D36 -0.16349 0.04826 0.000001000.00000 83 D37 -0.05602 0.04106 0.000001000.00000 84 D38 -0.16532 0.10376 0.000001000.00000 85 D39 0.00508 -0.08696 0.000001000.00000 86 D40 -0.05443 0.09117 0.000001000.00000 87 D41 -0.16373 0.15387 0.000001000.00000 88 D42 0.00667 -0.03685 0.000001000.00000 RFO step: Lambda0=3.955849611D-06 Lambda=-5.98178069D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00427608 RMS(Int)= 0.00002580 Iteration 2 RMS(Cart)= 0.00001847 RMS(Int)= 0.00001994 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 -0.00087 0.00000 -0.00154 -0.00154 2.61088 R2 4.01430 0.00159 0.00000 0.01897 0.01897 4.03327 R3 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 R4 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R5 2.61366 -0.00042 0.00000 -0.00389 -0.00389 2.60978 R6 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R7 4.01237 0.00074 0.00000 0.03293 0.03293 4.04530 R8 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03013 R9 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R10 2.61366 -0.00042 0.00000 -0.00389 -0.00389 2.60978 R11 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03013 R12 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R13 2.61242 -0.00087 0.00000 -0.00154 -0.00154 2.61088 R14 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R15 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 R16 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 A1 1.80743 -0.00001 0.00000 -0.00180 -0.00179 1.80564 A2 2.08823 -0.00009 0.00000 0.00017 0.00016 2.08839 A3 2.07183 0.00004 0.00000 0.00080 0.00080 2.07263 A4 1.76539 0.00020 0.00000 -0.00029 -0.00030 1.76509 A5 1.59906 -0.00019 0.00000 -0.00331 -0.00331 1.59575 A6 1.99972 0.00006 0.00000 0.00187 0.00187 2.00158 A7 2.11876 0.00037 0.00000 0.00017 0.00015 2.11890 A8 2.05224 -0.00025 0.00000 0.00178 0.00175 2.05399 A9 2.05051 -0.00015 0.00000 0.00255 0.00252 2.05303 A10 1.80770 0.00012 0.00000 -0.00433 -0.00433 1.80337 A11 2.07347 0.00003 0.00000 0.00488 0.00482 2.07829 A12 2.08533 -0.00007 0.00000 0.00095 0.00089 2.08622 A13 1.60906 -0.00052 0.00000 -0.00890 -0.00888 1.60017 A14 1.75968 0.00031 0.00000 -0.00579 -0.00579 1.75389 A15 1.99894 0.00009 0.00000 0.00420 0.00413 2.00306 A16 1.80770 0.00012 0.00000 -0.00433 -0.00433 1.80337 A17 1.60906 -0.00052 0.00000 -0.00890 -0.00888 1.60017 A18 1.75968 0.00031 0.00000 -0.00579 -0.00579 1.75389 A19 2.07347 0.00003 0.00000 0.00488 0.00482 2.07829 A20 2.08533 -0.00007 0.00000 0.00095 0.00089 2.08622 A21 1.99894 0.00009 0.00000 0.00420 0.00413 2.00306 A22 2.11876 0.00037 0.00000 0.00017 0.00015 2.11890 A23 2.05051 -0.00015 0.00000 0.00255 0.00252 2.05303 A24 2.05224 -0.00025 0.00000 0.00178 0.00175 2.05399 A25 1.80743 -0.00001 0.00000 -0.00180 -0.00179 1.80564 A26 1.76539 0.00020 0.00000 -0.00029 -0.00029 1.76509 A27 1.59906 -0.00019 0.00000 -0.00331 -0.00331 1.59575 A28 2.08823 -0.00009 0.00000 0.00017 0.00016 2.08839 A29 2.07183 0.00004 0.00000 0.00080 0.00080 2.07263 A30 1.99972 0.00006 0.00000 0.00187 0.00187 2.00158 D1 1.12630 -0.00035 0.00000 0.00694 0.00694 1.13324 D2 -1.63588 -0.00019 0.00000 -0.00690 -0.00690 -1.64278 D3 3.07193 -0.00015 0.00000 0.00538 0.00538 3.07732 D4 0.30975 0.00000 0.00000 -0.00846 -0.00846 0.30130 D5 -0.61047 -0.00013 0.00000 0.01167 0.01167 -0.59879 D6 2.91054 0.00003 0.00000 -0.00217 -0.00217 2.90837 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17262 -0.00002 0.00000 -0.00067 -0.00067 2.17194 D9 -2.09569 0.00002 0.00000 0.00044 0.00044 -2.09525 D10 -2.17262 0.00002 0.00000 0.00067 0.00067 -2.17195 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01488 0.00004 0.00000 0.00111 0.00111 2.01599 D13 2.09569 -0.00002 0.00000 -0.00045 -0.00045 2.09524 D14 -2.01488 -0.00004 0.00000 -0.00112 -0.00112 -2.01600 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12644 0.00028 0.00000 -0.00566 -0.00565 -1.13209 D17 0.62295 -0.00026 0.00000 -0.01719 -0.01721 0.60574 D18 -3.06376 -0.00015 0.00000 0.00412 0.00413 -3.05963 D19 1.63611 0.00011 0.00000 0.00801 0.00802 1.64413 D20 -2.89770 -0.00044 0.00000 -0.00352 -0.00354 -2.90123 D21 -0.30122 -0.00032 0.00000 0.01779 0.01780 -0.28341 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10043 -0.00011 0.00000 0.00161 0.00161 2.10204 D24 -2.16711 -0.00010 0.00000 0.00311 0.00311 -2.16399 D25 -2.10043 0.00011 0.00000 -0.00162 -0.00162 -2.10205 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01565 0.00001 0.00000 0.00149 0.00150 2.01715 D28 2.16711 0.00010 0.00000 -0.00311 -0.00312 2.16399 D29 -2.01565 -0.00001 0.00000 -0.00150 -0.00150 -2.01715 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.12644 -0.00028 0.00000 0.00566 0.00565 1.13209 D32 -1.63611 -0.00011 0.00000 -0.00801 -0.00802 -1.64413 D33 -0.62295 0.00026 0.00000 0.01719 0.01721 -0.60573 D34 2.89770 0.00044 0.00000 0.00352 0.00354 2.90124 D35 3.06376 0.00015 0.00000 -0.00412 -0.00413 3.05963 D36 0.30122 0.00032 0.00000 -0.01779 -0.01780 0.28342 D37 -1.12630 0.00035 0.00000 -0.00694 -0.00694 -1.13324 D38 -3.07193 0.00015 0.00000 -0.00538 -0.00538 -3.07732 D39 0.61047 0.00013 0.00000 -0.01167 -0.01167 0.59880 D40 1.63588 0.00019 0.00000 0.00690 0.00690 1.64278 D41 -0.30975 0.00000 0.00000 0.00846 0.00846 -0.30129 D42 -2.91054 -0.00003 0.00000 0.00217 0.00217 -2.90836 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.013285 0.001800 NO RMS Displacement 0.004280 0.001200 NO Predicted change in Energy=-2.804777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674661 2.703914 0.241338 2 6 0 1.415882 1.549020 0.081082 3 6 0 0.878374 0.426108 -0.516756 4 6 0 -0.671180 -0.160593 0.838666 5 6 0 -0.594486 0.787840 1.839590 6 6 0 -0.870285 2.118956 1.592736 7 1 0 1.100500 3.540506 0.762835 8 1 0 -0.045755 2.964296 -0.511889 9 1 0 2.275204 1.413938 0.715808 10 1 0 0.174178 0.548105 -1.318840 11 1 0 1.454979 -0.478881 -0.558085 12 1 0 -1.421060 -0.055889 0.076543 13 1 0 -0.377632 -1.172755 1.044929 14 1 0 -0.000263 0.552381 2.706203 15 1 0 -0.744607 2.841895 2.376795 16 1 0 -1.629512 2.364647 0.873460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381619 0.000000 3 C 2.409275 1.381035 0.000000 4 C 3.220790 2.802237 2.140678 0.000000 5 C 2.799372 2.777287 2.802237 1.381034 0.000000 6 C 2.134317 2.799372 3.220791 2.409275 1.381619 7 H 1.073864 2.128443 3.374339 4.103990 3.407279 8 H 1.074313 2.119199 2.701192 3.461226 3.250773 9 H 2.109716 1.076828 2.108591 3.342966 3.144838 10 H 2.707794 2.122131 1.074297 2.423162 3.259448 11 H 3.373153 2.126604 1.073865 2.563742 3.399079 12 H 3.469253 3.259446 2.423163 1.074297 2.122131 13 H 4.096540 3.399080 2.563741 1.073865 2.126604 14 H 3.340685 3.144839 3.342964 2.108591 1.076828 15 H 2.567788 3.407277 4.103989 3.374339 2.128442 16 H 2.413274 3.250775 3.461232 2.701194 2.119200 6 7 8 9 10 6 C 0.000000 7 H 2.567788 0.000000 8 H 2.413275 1.808546 0.000000 9 H 3.340681 2.429904 3.049214 0.000000 10 H 3.469258 3.761104 2.556857 3.050208 0.000000 11 H 4.096540 4.245698 3.756302 2.424528 1.809393 12 H 2.707794 4.445595 3.370346 4.028823 2.203789 13 H 3.373153 4.947654 4.432721 3.719790 2.975442 14 H 2.109716 3.730583 4.021880 3.143518 4.028824 15 H 1.073864 2.548989 2.974537 3.730576 4.445600 16 H 1.074313 2.974534 2.187935 4.021879 3.370357 11 12 13 14 15 11 H 0.000000 12 H 2.975445 0.000000 13 H 2.531714 1.809393 0.000000 14 H 3.719786 3.050208 2.424528 0.000000 15 H 4.947651 3.761104 4.245698 2.429903 0.000000 16 H 4.432726 2.556859 3.756304 3.049214 1.808546 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 -1.067157 1.204925 0.178859 2 6 0 -1.388644 0.000137 -0.416124 3 6 0 -1.070341 -1.204348 0.179825 4 6 0 1.070337 -1.204351 0.179828 5 6 0 1.388644 0.000132 -0.416123 6 6 0 1.067160 1.204923 0.178856 7 1 0 -1.274492 2.124020 -0.336369 8 1 0 -1.093965 1.275470 1.250518 9 1 0 -1.571758 -0.000696 -1.477268 10 1 0 -1.101898 -1.281375 1.250893 11 1 0 -1.265859 -2.121664 -0.343138 12 1 0 1.101891 -1.281375 1.250896 13 1 0 1.265855 -2.121669 -0.343132 14 1 0 1.571760 -0.000704 -1.477267 15 1 0 1.274497 2.124015 -0.336376 16 1 0 1.093970 1.275472 1.250515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417169 3.7626663 2.3854318 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 228.9437432666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000000 0.000001 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) = -231.602761533 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000172512 0.000641727 0.000622884 2 6 0.000020357 -0.000292285 -0.001483355 3 6 0.001256507 -0.000486370 0.000583928 4 6 0.000667948 -0.000709201 0.001098712 5 6 -0.001244734 -0.000771273 -0.000376726 6 6 0.000324619 0.000829957 0.000188020 7 1 0.000036198 0.000114776 -0.000011787 8 1 0.000119798 0.000089249 -0.000032310 9 1 -0.000772022 -0.000068625 0.000183830 10 1 -0.000266577 0.000105283 0.000442646 11 1 0.000229827 0.000067217 -0.000700815 12 1 0.000376754 0.000348857 -0.000120095 13 1 -0.000680079 -0.000277295 0.000095115 14 1 0.000232796 0.000311829 -0.000695086 15 1 -0.000058140 0.000079091 0.000070686 16 1 -0.000070742 0.000017063 0.000134354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483355 RMS 0.000531159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085013 RMS 0.000313484 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22626 0.00584 0.01020 0.01400 0.01450 Eigenvalues --- 0.01979 0.04095 0.04466 0.05272 0.06256 Eigenvalues --- 0.06273 0.06419 0.06597 0.06764 0.07345 Eigenvalues --- 0.07867 0.08204 0.08277 0.08289 0.08666 Eigenvalues --- 0.09700 0.10056 0.14996 0.15011 0.15912 Eigenvalues --- 0.17285 0.19220 0.28452 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34489 0.34598 0.37287 0.38511 0.40688 Eigenvalues --- 0.41806 0.472231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.63215 -0.52371 -0.17380 -0.17379 0.17202 R5 D4 D41 A25 A1 1 0.17202 -0.14069 0.14069 -0.11931 -0.11930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05331 -0.17379 -0.00055 -0.22626 2 R2 -0.58136 0.63215 0.00000 0.00584 3 R3 0.00418 0.00371 -0.00002 0.01020 4 R4 0.00309 0.00237 0.00000 0.01400 5 R5 -0.05298 0.17202 -0.00031 0.01450 6 R6 0.00007 -0.02009 0.00000 0.01979 7 R7 0.58422 -0.52371 0.00000 0.04095 8 R8 -0.00292 0.00254 0.00041 0.04466 9 R9 -0.00401 0.00645 0.00000 0.05272 10 R10 -0.05298 0.17202 0.00000 0.06256 11 R11 -0.00292 0.00254 0.00009 0.06273 12 R12 -0.00401 0.00645 0.00000 0.06419 13 R13 0.05331 -0.17380 0.00000 0.06597 14 R14 0.00007 -0.02009 0.00024 0.06764 15 R15 0.00418 0.00371 -0.00013 0.07345 16 R16 0.00309 0.00237 0.00000 0.07867 17 A1 0.10898 -0.11930 0.00023 0.08204 18 A2 -0.04471 0.04240 0.00000 0.08277 19 A3 -0.01473 0.03079 0.00011 0.08289 20 A4 0.04291 -0.00502 0.00000 0.08666 21 A5 0.00147 -0.05221 -0.00008 0.09700 22 A6 -0.02106 0.01854 0.00000 0.10056 23 A7 0.00025 0.05472 0.00000 0.14996 24 A8 -0.00689 -0.02392 0.00006 0.15011 25 A9 0.00692 -0.01797 0.00000 0.15912 26 A10 -0.11083 0.07675 -0.00043 0.17285 27 A11 0.01457 -0.00483 0.00000 0.19220 28 A12 0.04346 -0.03838 0.00174 0.28452 29 A13 0.00083 0.01833 -0.00005 0.34424 30 A14 -0.04299 0.00602 0.00000 0.34437 31 A15 0.02073 -0.00795 0.00000 0.34437 32 A16 -0.11083 0.07675 0.00003 0.34440 33 A17 0.00082 0.01833 0.00000 0.34441 34 A18 -0.04299 0.00602 0.00000 0.34441 35 A19 0.01457 -0.00483 -0.00023 0.34461 36 A20 0.04346 -0.03838 0.00006 0.34489 37 A21 0.02073 -0.00795 0.00000 0.34598 38 A22 0.00025 0.05472 -0.00133 0.37287 39 A23 0.00692 -0.01797 0.00000 0.38511 40 A24 -0.00689 -0.02393 0.00000 0.40688 41 A25 0.10898 -0.11931 0.00155 0.41806 42 A26 0.04291 -0.00502 -0.00070 0.47223 43 A27 0.00147 -0.05221 0.000001000.00000 44 A28 -0.04471 0.04240 0.000001000.00000 45 A29 -0.01473 0.03079 0.000001000.00000 46 A30 -0.02106 0.01854 0.000001000.00000 47 D1 0.05765 -0.03564 0.000001000.00000 48 D2 0.05541 -0.07064 0.000001000.00000 49 D3 0.16655 -0.10569 0.000001000.00000 50 D4 0.16431 -0.14069 0.000001000.00000 51 D5 -0.00403 0.08713 0.000001000.00000 52 D6 -0.00627 0.05213 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01276 -0.00336 0.000001000.00000 55 D9 -0.00331 0.00306 0.000001000.00000 56 D10 -0.01276 0.00336 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01606 0.00642 0.000001000.00000 59 D13 0.00331 -0.00306 0.000001000.00000 60 D14 0.01606 -0.00642 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05404 -0.06405 0.000001000.00000 63 D17 -0.00704 0.00253 0.000001000.00000 64 D18 0.16394 -0.10687 0.000001000.00000 65 D19 0.05351 -0.03027 0.000001000.00000 66 D20 -0.00757 0.03631 0.000001000.00000 67 D21 0.16341 -0.07309 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00377 0.01362 0.000001000.00000 70 D24 0.01243 0.01023 0.000001000.00000 71 D25 0.00377 -0.01362 0.000001000.00000 72 D26 0.00000 0.00000 0.000001000.00000 73 D27 0.01620 -0.00339 0.000001000.00000 74 D28 -0.01243 -0.01023 0.000001000.00000 75 D29 -0.01620 0.00339 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05404 0.06405 0.000001000.00000 78 D32 -0.05351 0.03027 0.000001000.00000 79 D33 0.00704 -0.00253 0.000001000.00000 80 D34 0.00756 -0.03631 0.000001000.00000 81 D35 -0.16394 0.10687 0.000001000.00000 82 D36 -0.16342 0.07309 0.000001000.00000 83 D37 -0.05765 0.03564 0.000001000.00000 84 D38 -0.16655 0.10569 0.000001000.00000 85 D39 0.00403 -0.08713 0.000001000.00000 86 D40 -0.05541 0.07064 0.000001000.00000 87 D41 -0.16430 0.14069 0.000001000.00000 88 D42 0.00627 -0.05213 0.000001000.00000 RFO step: Lambda0=1.326537922D-06 Lambda=-3.59004678D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260045 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 0.00077 0.00000 0.00102 0.00102 2.61191 R2 4.03327 -0.00008 0.00000 0.00313 0.00313 4.03640 R3 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 R4 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R5 2.60978 -0.00020 0.00000 0.00009 0.00009 2.60987 R6 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R7 4.04530 0.00070 0.00000 0.00344 0.00344 4.04874 R8 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R9 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R10 2.60978 -0.00020 0.00000 0.00009 0.00009 2.60987 R11 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R12 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R13 2.61088 0.00077 0.00000 0.00102 0.00102 2.61191 R14 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R15 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 R16 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 A1 1.80564 -0.00012 0.00000 -0.00215 -0.00215 1.80349 A2 2.08839 0.00002 0.00000 0.00087 0.00086 2.08925 A3 2.07263 0.00000 0.00000 0.00054 0.00054 2.07317 A4 1.76509 0.00015 0.00000 -0.00208 -0.00208 1.76301 A5 1.59575 0.00003 0.00000 0.00073 0.00073 1.59649 A6 2.00158 -0.00005 0.00000 0.00045 0.00045 2.00203 A7 2.11890 0.00109 0.00000 0.00286 0.00286 2.12177 A8 2.05399 -0.00054 0.00000 -0.00175 -0.00175 2.05224 A9 2.05303 -0.00058 0.00000 -0.00139 -0.00139 2.05164 A10 1.80337 -0.00018 0.00000 -0.00213 -0.00212 1.80125 A11 2.07829 -0.00013 0.00000 -0.00108 -0.00109 2.07720 A12 2.08622 0.00013 0.00000 0.00213 0.00213 2.08835 A13 1.60017 -0.00027 0.00000 -0.00221 -0.00221 1.59796 A14 1.75389 0.00050 0.00000 0.00191 0.00191 1.75579 A15 2.00306 -0.00003 0.00000 0.00008 0.00009 2.00315 A16 1.80337 -0.00018 0.00000 -0.00213 -0.00212 1.80125 A17 1.60017 -0.00027 0.00000 -0.00221 -0.00221 1.59796 A18 1.75389 0.00050 0.00000 0.00191 0.00191 1.75579 A19 2.07829 -0.00013 0.00000 -0.00108 -0.00109 2.07720 A20 2.08622 0.00013 0.00000 0.00213 0.00213 2.08835 A21 2.00306 -0.00003 0.00000 0.00008 0.00009 2.00315 A22 2.11890 0.00109 0.00000 0.00286 0.00286 2.12177 A23 2.05303 -0.00058 0.00000 -0.00139 -0.00139 2.05164 A24 2.05399 -0.00054 0.00000 -0.00175 -0.00175 2.05224 A25 1.80564 -0.00012 0.00000 -0.00215 -0.00215 1.80349 A26 1.76509 0.00015 0.00000 -0.00208 -0.00208 1.76301 A27 1.59575 0.00003 0.00000 0.00073 0.00073 1.59649 A28 2.08839 0.00002 0.00000 0.00087 0.00086 2.08925 A29 2.07263 0.00000 0.00000 0.00054 0.00054 2.07317 A30 2.00158 -0.00005 0.00000 0.00045 0.00045 2.00203 D1 1.13324 -0.00027 0.00000 0.00287 0.00287 1.13611 D2 -1.64278 -0.00002 0.00000 0.00405 0.00405 -1.63873 D3 3.07732 -0.00015 0.00000 -0.00082 -0.00082 3.07649 D4 0.30130 0.00010 0.00000 0.00036 0.00036 0.30165 D5 -0.59879 -0.00023 0.00000 0.00310 0.00310 -0.59570 D6 2.90837 0.00002 0.00000 0.00428 0.00428 2.91265 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17194 0.00004 0.00000 -0.00079 -0.00079 2.17115 D9 -2.09525 0.00001 0.00000 -0.00042 -0.00041 -2.09566 D10 -2.17195 -0.00004 0.00000 0.00079 0.00079 -2.17116 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01599 -0.00003 0.00000 0.00038 0.00037 2.01636 D13 2.09524 -0.00001 0.00000 0.00042 0.00041 2.09565 D14 -2.01600 0.00003 0.00000 -0.00038 -0.00037 -2.01637 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13209 0.00030 0.00000 -0.00288 -0.00288 -1.13497 D17 0.60574 -0.00018 0.00000 -0.00716 -0.00716 0.59858 D18 -3.05963 -0.00026 0.00000 -0.00476 -0.00476 -3.06439 D19 1.64413 0.00006 0.00000 -0.00413 -0.00414 1.63999 D20 -2.90123 -0.00042 0.00000 -0.00841 -0.00841 -2.90964 D21 -0.28341 -0.00050 0.00000 -0.00602 -0.00601 -0.28943 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10204 -0.00025 0.00000 -0.00214 -0.00214 2.09991 D24 -2.16399 -0.00028 0.00000 -0.00231 -0.00231 -2.16630 D25 -2.10205 0.00025 0.00000 0.00214 0.00214 -2.09991 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01715 -0.00003 0.00000 -0.00017 -0.00017 2.01698 D28 2.16399 0.00028 0.00000 0.00231 0.00230 2.16629 D29 -2.01715 0.00003 0.00000 0.00017 0.00017 -2.01698 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.13209 -0.00030 0.00000 0.00288 0.00288 1.13497 D32 -1.64413 -0.00006 0.00000 0.00414 0.00414 -1.63999 D33 -0.60573 0.00018 0.00000 0.00716 0.00716 -0.59858 D34 2.90124 0.00042 0.00000 0.00841 0.00841 2.90964 D35 3.05963 0.00026 0.00000 0.00476 0.00476 3.06440 D36 0.28342 0.00050 0.00000 0.00602 0.00602 0.28943 D37 -1.13324 0.00027 0.00000 -0.00287 -0.00287 -1.13611 D38 -3.07732 0.00015 0.00000 0.00082 0.00082 -3.07649 D39 0.59880 0.00023 0.00000 -0.00310 -0.00310 0.59570 D40 1.64278 0.00002 0.00000 -0.00405 -0.00405 1.63873 D41 -0.30129 -0.00010 0.00000 -0.00036 -0.00036 -0.30165 D42 -2.90836 -0.00002 0.00000 -0.00428 -0.00428 -2.91264 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.009891 0.001800 NO RMS Displacement 0.002601 0.001200 NO Predicted change in Energy=-1.729262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674727 2.705161 0.240648 2 6 0 1.414309 1.548342 0.082045 3 6 0 0.879632 0.424829 -0.517310 4 6 0 -0.671242 -0.162371 0.839266 5 6 0 -0.593259 0.788222 1.838104 6 6 0 -0.871415 2.119750 1.593094 7 1 0 1.099742 3.540942 0.764290 8 1 0 -0.045097 2.966288 -0.512823 9 1 0 2.270183 1.412414 0.720595 10 1 0 0.173653 0.547257 -1.317490 11 1 0 1.456860 -0.479747 -0.560952 12 1 0 -1.419461 -0.055933 0.076034 13 1 0 -0.380008 -1.175232 1.045783 14 1 0 0.004971 0.554740 2.702020 15 1 0 -0.743409 2.843072 2.376540 16 1 0 -1.631190 2.365754 0.874571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382161 0.000000 3 C 2.411722 1.381082 0.000000 4 C 3.223774 2.801685 2.142501 0.000000 5 C 2.798984 2.773419 2.801685 1.381082 0.000000 6 C 2.135971 2.798984 3.223775 2.411722 1.382161 7 H 1.073950 2.129523 3.376553 4.105671 3.405407 8 H 1.074268 2.119977 2.704469 3.465358 3.251355 9 H 2.108797 1.076449 2.107455 3.338563 3.136517 10 H 2.708398 2.121343 1.074096 2.422605 3.256378 11 H 3.376083 2.128004 1.073943 2.567129 3.400912 12 H 3.469346 3.256376 2.422605 1.074096 2.121343 13 H 4.100995 3.400914 2.567128 1.073943 2.128004 14 H 3.336351 3.136518 3.338562 2.107455 1.076449 15 H 2.567521 3.405404 4.105670 3.376553 2.129522 16 H 2.415431 3.251357 3.465364 2.704471 2.119978 6 7 8 9 10 6 C 0.000000 7 H 2.567521 0.000000 8 H 2.415432 1.808839 0.000000 9 H 3.336348 2.429501 3.048994 0.000000 10 H 3.469352 3.762127 2.558721 3.049217 0.000000 11 H 4.100995 4.248499 3.759434 2.425722 1.809339 12 H 2.708398 4.444951 3.371861 4.023055 2.200854 13 H 3.376083 4.950878 4.437748 3.718221 2.976335 14 H 2.108797 3.724342 4.019115 3.129350 4.023055 15 H 1.073950 2.546287 2.975104 3.724335 4.444956 16 H 1.074268 2.975100 2.191163 4.019114 3.371872 11 12 13 14 15 11 H 0.000000 12 H 2.976338 0.000000 13 H 2.537593 1.809339 0.000000 14 H 3.718216 3.049217 2.425723 0.000000 15 H 4.950875 3.762127 4.248498 2.429500 0.000000 16 H 4.437753 2.558722 3.759436 3.048994 1.808839 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 -1.067983 1.206124 0.178919 2 6 0 -1.386710 -0.000098 -0.415900 3 6 0 -1.071253 -1.205595 0.179626 4 6 0 1.071248 -1.205598 0.179630 5 6 0 1.386710 -0.000103 -0.415899 6 6 0 1.067987 1.206122 0.178916 7 1 0 -1.273141 2.124960 -0.337820 8 1 0 -1.095578 1.277733 1.250442 9 1 0 -1.564674 -0.000724 -1.477535 10 1 0 -1.100431 -1.280983 1.250676 11 1 0 -1.268799 -2.123534 -0.341639 12 1 0 1.100424 -1.280982 1.250680 13 1 0 1.268794 -2.123539 -0.341632 14 1 0 1.564676 -0.000733 -1.477535 15 1 0 1.273146 2.124955 -0.337828 16 1 0 1.095585 1.277735 1.250438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348056 3.7649460 2.3843117 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 228.9029924809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602784025 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 -0.000379816 -0.000194759 0.000719214 2 6 0.000139698 -0.000068713 -0.001643789 3 6 0.001029264 0.000208669 0.000625387 4 6 0.000441080 -0.000014025 0.001139844 5 6 -0.001486232 -0.000684315 -0.000221528 6 6 0.000754765 0.000234828 -0.000273230 7 1 0.000128533 -0.000020974 -0.000129177 8 1 0.000146133 0.000119106 -0.000099336 9 1 -0.000353076 -0.000038870 0.000190596 10 1 -0.000228222 0.000064579 0.000166825 11 1 0.000195034 0.000187497 -0.000422363 12 1 0.000138235 0.000203311 -0.000153726 13 1 -0.000470886 -0.000064635 0.000160158 14 1 0.000207095 0.000173225 -0.000299386 15 1 -0.000116306 -0.000113636 0.000084936 16 1 -0.000145299 0.000008713 0.000155575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643789 RMS 0.000478581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931360 RMS 0.000221996 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22600 0.00584 0.01404 0.01410 0.01562 Eigenvalues --- 0.01979 0.04081 0.04128 0.05267 0.06264 Eigenvalues --- 0.06278 0.06413 0.06588 0.06767 0.07318 Eigenvalues --- 0.07866 0.08115 0.08271 0.08288 0.08664 Eigenvalues --- 0.09687 0.10052 0.14997 0.15011 0.15879 Eigenvalues --- 0.17950 0.19222 0.27510 0.34423 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34477 Eigenvalues --- 0.34498 0.34598 0.37145 0.38503 0.40693 Eigenvalues --- 0.41678 0.469851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.59991 -0.56544 0.17645 0.17645 -0.17413 R1 D4 D41 A25 A1 1 -0.17413 -0.13789 0.13789 -0.10849 -0.10849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05328 -0.17413 -0.00084 -0.22600 2 R2 -0.58164 0.59991 0.00000 0.00584 3 R3 0.00416 0.00382 0.00000 0.01404 4 R4 0.00308 0.00244 -0.00032 0.01410 5 R5 -0.05302 0.17645 0.00021 0.01562 6 R6 0.00006 -0.01840 0.00000 0.01979 7 R7 0.58399 -0.56544 0.00000 0.04081 8 R8 -0.00294 0.00342 -0.00024 0.04128 9 R9 -0.00402 0.00681 0.00000 0.05267 10 R10 -0.05302 0.17645 0.00000 0.06264 11 R11 -0.00294 0.00342 0.00001 0.06278 12 R12 -0.00402 0.00681 0.00000 0.06413 13 R13 0.05328 -0.17413 0.00000 0.06588 14 R14 0.00006 -0.01840 0.00006 0.06767 15 R15 0.00416 0.00382 -0.00009 0.07318 16 R16 0.00308 0.00244 0.00000 0.07866 17 A1 0.10911 -0.10849 0.00015 0.08115 18 A2 -0.04435 0.03885 0.00000 0.08271 19 A3 -0.01458 0.02716 0.00002 0.08288 20 A4 0.04294 0.00573 0.00000 0.08664 21 A5 0.00120 -0.05355 -0.00005 0.09687 22 A6 -0.02094 0.01439 0.00001 0.10052 23 A7 0.00018 0.04561 0.00000 0.14997 24 A8 -0.00686 -0.01875 0.00002 0.15011 25 A9 0.00691 -0.01514 0.00000 0.15879 26 A10 -0.11063 0.08914 -0.00056 0.17950 27 A11 0.01427 -0.00288 0.00000 0.19222 28 A12 0.04347 -0.04720 0.00098 0.27510 29 A13 0.00062 0.03140 0.00000 0.34423 30 A14 -0.04289 0.00071 0.00000 0.34437 31 A15 0.02062 -0.01066 0.00000 0.34437 32 A16 -0.11063 0.08914 -0.00001 0.34440 33 A17 0.00062 0.03140 0.00000 0.34441 34 A18 -0.04289 0.00071 0.00000 0.34441 35 A19 0.01427 -0.00287 0.00004 0.34477 36 A20 0.04347 -0.04720 -0.00006 0.34498 37 A21 0.02062 -0.01066 0.00000 0.34598 38 A22 0.00018 0.04561 -0.00044 0.37145 39 A23 0.00691 -0.01514 0.00000 0.38503 40 A24 -0.00686 -0.01875 0.00000 0.40693 41 A25 0.10911 -0.10849 0.00060 0.41678 42 A26 0.04294 0.00573 -0.00124 0.46985 43 A27 0.00120 -0.05355 0.000001000.00000 44 A28 -0.04435 0.03885 0.000001000.00000 45 A29 -0.01458 0.02716 0.000001000.00000 46 A30 -0.02094 0.01439 0.000001000.00000 47 D1 0.05721 -0.05491 0.000001000.00000 48 D2 0.05512 -0.08714 0.000001000.00000 49 D3 0.16640 -0.10565 0.000001000.00000 50 D4 0.16431 -0.13789 0.000001000.00000 51 D5 -0.00434 0.06430 0.000001000.00000 52 D6 -0.00643 0.03206 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01262 0.00204 0.000001000.00000 55 D9 -0.00337 0.00529 0.000001000.00000 56 D10 -0.01262 -0.00203 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01599 0.00326 0.000001000.00000 59 D13 0.00337 -0.00529 0.000001000.00000 60 D14 0.01599 -0.00325 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05422 -0.04538 0.000001000.00000 63 D17 -0.00679 0.04458 0.000001000.00000 64 D18 0.16426 -0.08639 0.000001000.00000 65 D19 0.05355 -0.01388 0.000001000.00000 66 D20 -0.00747 0.07608 0.000001000.00000 67 D21 0.16358 -0.05490 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00362 0.02108 0.000001000.00000 70 D24 0.01250 0.01717 0.000001000.00000 71 D25 0.00362 -0.02107 0.000001000.00000 72 D26 0.00000 0.00001 0.000001000.00000 73 D27 0.01613 -0.00390 0.000001000.00000 74 D28 -0.01250 -0.01716 0.000001000.00000 75 D29 -0.01613 0.00391 0.000001000.00000 76 D30 0.00000 0.00000 0.000001000.00000 77 D31 -0.05422 0.04537 0.000001000.00000 78 D32 -0.05355 0.01388 0.000001000.00000 79 D33 0.00679 -0.04458 0.000001000.00000 80 D34 0.00746 -0.07608 0.000001000.00000 81 D35 -0.16426 0.08639 0.000001000.00000 82 D36 -0.16359 0.05489 0.000001000.00000 83 D37 -0.05721 0.05491 0.000001000.00000 84 D38 -0.16640 0.10565 0.000001000.00000 85 D39 0.00434 -0.06430 0.000001000.00000 86 D40 -0.05512 0.08714 0.000001000.00000 87 D41 -0.16431 0.13789 0.000001000.00000 88 D42 0.00643 -0.03207 0.000001000.00000 RFO step: Lambda0=3.159036953D-06 Lambda=-2.16725300D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219040 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61191 0.00003 0.00000 -0.00137 -0.00137 2.61054 R2 4.03640 0.00000 0.00000 0.00993 0.00993 4.04633 R3 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R4 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R5 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60906 R6 2.03419 -0.00016 0.00000 0.00011 0.00011 2.03431 R7 4.04874 0.00093 0.00000 0.00487 0.00487 4.05361 R8 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 R9 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R10 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60906 R11 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 R12 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R13 2.61191 0.00003 0.00000 -0.00137 -0.00137 2.61054 R14 2.03419 -0.00016 0.00000 0.00011 0.00011 2.03431 R15 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R16 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 A1 1.80349 0.00014 0.00000 -0.00120 -0.00120 1.80229 A2 2.08925 -0.00013 0.00000 -0.00027 -0.00028 2.08897 A3 2.07317 0.00000 0.00000 0.00120 0.00119 2.07436 A4 1.76301 0.00017 0.00000 -0.00179 -0.00179 1.76122 A5 1.59649 -0.00005 0.00000 -0.00058 -0.00058 1.59591 A6 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 A7 2.12177 0.00032 0.00000 0.00050 0.00050 2.12226 A8 2.05224 -0.00020 0.00000 -0.00103 -0.00103 2.05121 A9 2.05164 -0.00019 0.00000 -0.00021 -0.00021 2.05143 A10 1.80125 0.00003 0.00000 -0.00025 -0.00025 1.80099 A11 2.07720 -0.00006 0.00000 -0.00076 -0.00077 2.07644 A12 2.08835 -0.00003 0.00000 0.00081 0.00081 2.08916 A13 1.59796 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A14 1.75579 0.00040 0.00000 0.00307 0.00307 1.75887 A15 2.00315 0.00002 0.00000 0.00037 0.00037 2.00352 A16 1.80125 0.00003 0.00000 -0.00025 -0.00025 1.80099 A17 1.59796 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A18 1.75579 0.00040 0.00000 0.00307 0.00307 1.75886 A19 2.07720 -0.00006 0.00000 -0.00076 -0.00077 2.07644 A20 2.08835 -0.00003 0.00000 0.00081 0.00081 2.08916 A21 2.00315 0.00002 0.00000 0.00037 0.00037 2.00352 A22 2.12177 0.00032 0.00000 0.00050 0.00050 2.12226 A23 2.05164 -0.00019 0.00000 -0.00021 -0.00021 2.05143 A24 2.05224 -0.00020 0.00000 -0.00103 -0.00103 2.05121 A25 1.80349 0.00014 0.00000 -0.00120 -0.00120 1.80229 A26 1.76301 0.00017 0.00000 -0.00179 -0.00179 1.76122 A27 1.59649 -0.00005 0.00000 -0.00058 -0.00058 1.59591 A28 2.08925 -0.00013 0.00000 -0.00027 -0.00028 2.08897 A29 2.07317 0.00000 0.00000 0.00120 0.00119 2.07436 A30 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 D1 1.13611 -0.00032 0.00000 0.00100 0.00100 1.13711 D2 -1.63873 -0.00005 0.00000 0.00333 0.00333 -1.63540 D3 3.07649 -0.00007 0.00000 -0.00220 -0.00220 3.07429 D4 0.30165 0.00020 0.00000 0.00013 0.00013 0.30178 D5 -0.59570 -0.00035 0.00000 0.00201 0.00201 -0.59368 D6 2.91265 -0.00007 0.00000 0.00434 0.00434 2.91699 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 2.17115 -0.00001 0.00000 -0.00153 -0.00153 2.16962 D9 -2.09566 -0.00001 0.00000 -0.00088 -0.00088 -2.09654 D10 -2.17116 0.00001 0.00000 0.00153 0.00153 -2.16963 D11 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 2.01636 0.00000 0.00000 0.00065 0.00065 2.01702 D13 2.09565 0.00001 0.00000 0.00088 0.00087 2.09653 D14 -2.01637 0.00000 0.00000 -0.00066 -0.00066 -2.01703 D15 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D16 -1.13497 0.00038 0.00000 -0.00148 -0.00148 -1.13645 D17 0.59858 0.00003 0.00000 -0.00646 -0.00646 0.59212 D18 -3.06439 -0.00012 0.00000 -0.00549 -0.00549 -3.06988 D19 1.63999 0.00011 0.00000 -0.00397 -0.00397 1.63602 D20 -2.90964 -0.00024 0.00000 -0.00896 -0.00896 -2.91860 D21 -0.28943 -0.00040 0.00000 -0.00798 -0.00798 -0.29741 D22 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 2.09991 -0.00014 0.00000 -0.00195 -0.00195 2.09796 D24 -2.16630 -0.00014 0.00000 -0.00205 -0.00206 -2.16835 D25 -2.09991 0.00014 0.00000 0.00194 0.00194 -2.09797 D26 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D27 2.01698 0.00000 0.00000 -0.00011 -0.00011 2.01686 D28 2.16629 0.00014 0.00000 0.00205 0.00205 2.16834 D29 -2.01698 0.00000 0.00000 0.00010 0.00011 -2.01687 D30 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D31 1.13497 -0.00038 0.00000 0.00148 0.00148 1.13645 D32 -1.63999 -0.00011 0.00000 0.00397 0.00397 -1.63602 D33 -0.59858 -0.00003 0.00000 0.00647 0.00647 -0.59211 D34 2.90964 0.00024 0.00000 0.00896 0.00896 2.91860 D35 3.06440 0.00012 0.00000 0.00549 0.00549 3.06989 D36 0.28943 0.00040 0.00000 0.00798 0.00799 0.29742 D37 -1.13611 0.00032 0.00000 -0.00100 -0.00100 -1.13711 D38 -3.07649 0.00007 0.00000 0.00220 0.00220 -3.07429 D39 0.59570 0.00035 0.00000 -0.00201 -0.00201 0.59369 D40 1.63873 0.00005 0.00000 -0.00333 -0.00333 1.63541 D41 -0.30165 -0.00020 0.00000 -0.00013 -0.00013 -0.30178 D42 -2.91264 0.00007 0.00000 -0.00434 -0.00434 -2.91698 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.007449 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-9.264118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676273 2.705309 0.238328 2 6 0 1.414937 1.548526 0.081501 3 6 0 0.881095 0.425002 -0.517597 4 6 0 -0.671644 -0.162904 0.840609 5 6 0 -0.593861 0.787940 1.838636 6 6 0 -0.873673 2.118457 1.594104 7 1 0 1.100576 3.540172 0.763773 8 1 0 -0.044041 2.966516 -0.514684 9 1 0 2.268429 1.412390 0.723288 10 1 0 0.171763 0.547798 -1.314923 11 1 0 1.459441 -0.478537 -0.564590 12 1 0 -1.417232 -0.053829 0.074998 13 1 0 -0.383950 -1.176491 1.047846 14 1 0 0.007533 0.556348 2.700937 15 1 0 -0.743615 2.841906 2.376937 16 1 0 -1.633037 2.364885 0.875252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381436 0.000000 3 C 2.411053 1.380657 0.000000 4 C 3.225874 2.803401 2.145077 0.000000 5 C 2.801880 2.775120 2.803401 1.380657 0.000000 6 C 2.141228 2.801879 3.225877 2.411053 1.381436 7 H 1.073835 2.128608 3.375554 4.106025 3.406058 8 H 1.074294 2.120082 2.704659 3.467560 3.253707 9 H 2.107554 1.076509 2.106995 3.337566 3.134748 10 H 2.705914 2.120599 1.074225 2.421312 3.254041 11 H 3.375633 2.128003 1.073813 2.572106 3.405218 12 H 3.467316 3.254039 2.421313 1.074225 2.120598 13 H 4.104602 3.405222 2.572106 1.073813 2.128004 14 H 3.336118 3.134748 3.337562 2.106995 1.076509 15 H 2.570679 3.406055 4.106024 3.375554 2.128607 16 H 2.419602 3.253710 3.467569 2.704661 2.120083 6 7 8 9 10 6 C 0.000000 7 H 2.570678 0.000000 8 H 2.419603 1.809331 0.000000 9 H 3.336114 2.427546 3.048836 0.000000 10 H 3.467325 3.760049 2.556785 3.049235 0.000000 11 H 4.104602 4.247747 3.759167 2.426664 1.809552 12 H 2.705913 4.441915 3.369846 4.019226 2.195163 13 H 3.375634 4.952921 4.440894 3.720585 2.977359 14 H 2.107555 3.721633 4.018928 3.123388 4.019226 15 H 1.073835 2.547728 2.977651 3.721623 4.441923 16 H 1.074294 2.977645 2.195175 4.018928 3.369863 11 12 13 14 15 11 H 0.000000 12 H 2.977364 0.000000 13 H 2.546601 1.809552 0.000000 14 H 3.720577 3.049235 2.426664 0.000000 15 H 4.952916 3.760048 4.247747 2.427544 0.000000 16 H 4.440902 2.556786 3.759169 3.048836 1.809331 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 -1.070611 1.205648 0.179143 2 6 0 -1.387560 -0.000114 -0.415875 3 6 0 -1.072542 -1.205404 0.179317 4 6 0 1.072535 -1.205408 0.179322 5 6 0 1.387560 -0.000122 -0.415875 6 6 0 1.070617 1.205644 0.179138 7 1 0 -1.273860 2.124059 -0.338864 8 1 0 -1.097582 1.277893 1.250666 9 1 0 -1.561694 -0.000094 -1.478207 10 1 0 -1.097587 -1.278892 1.250732 11 1 0 -1.273305 -2.123687 -0.339840 12 1 0 1.097576 -1.278890 1.250738 13 1 0 1.273297 -2.123695 -0.339830 14 1 0 1.561694 -0.000107 -1.478207 15 1 0 1.273868 2.124052 -0.338875 16 1 0 1.097592 1.277895 1.250661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369186 3.7575236 2.3819854 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 228.8577267820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602792452 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000602199 0.000042373 0.000842344 2 6 0.000197529 -0.000054137 -0.000947496 3 6 0.000351081 -0.000167423 0.000383116 4 6 0.000400752 -0.000148608 0.000339642 5 6 -0.000856525 -0.000453202 -0.000025475 6 6 0.000784217 0.000567309 -0.000370379 7 1 0.000084702 0.000091938 -0.000145088 8 1 0.000157197 0.000100028 -0.000034307 9 1 -0.000163190 -0.000003309 -0.000082001 10 1 0.000096911 0.000040897 0.000019015 11 1 0.000103408 0.000034997 -0.000232762 12 1 -0.000003457 0.000002855 0.000106797 13 1 -0.000232164 -0.000092055 0.000060827 14 1 -0.000066016 0.000033481 -0.000166997 15 1 -0.000173595 -0.000005809 0.000080784 16 1 -0.000078652 0.000010668 0.000171979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947496 RMS 0.000322438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515253 RMS 0.000153938 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22027 0.00584 0.01406 0.01543 0.01981 Eigenvalues --- 0.02663 0.03799 0.04073 0.05261 0.06240 Eigenvalues --- 0.06274 0.06410 0.06580 0.06689 0.07283 Eigenvalues --- 0.07862 0.07894 0.08273 0.08274 0.08670 Eigenvalues --- 0.09697 0.10037 0.14986 0.14992 0.15534 Eigenvalues --- 0.15865 0.19219 0.24377 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34485 Eigenvalues --- 0.34495 0.34598 0.36480 0.38511 0.40696 Eigenvalues --- 0.40893 0.451441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62454 -0.54745 -0.18088 -0.18088 0.17250 R1 D4 D41 A25 A1 1 0.17250 0.11608 -0.11607 0.10545 0.10544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05323 0.17250 0.00063 -0.22027 2 R2 -0.58222 -0.54745 0.00000 0.00584 3 R3 0.00413 -0.00423 0.00000 0.01406 4 R4 0.00304 -0.00249 0.00010 0.01543 5 R5 -0.05310 -0.18088 0.00000 0.01981 6 R6 0.00003 0.01827 -0.00001 0.02663 7 R7 0.58334 0.62454 -0.00015 0.03799 8 R8 -0.00298 -0.00350 0.00000 0.04073 9 R9 -0.00406 -0.00744 0.00000 0.05261 10 R10 -0.05310 -0.18088 0.00000 0.06240 11 R11 -0.00298 -0.00350 0.00000 0.06274 12 R12 -0.00406 -0.00744 0.00000 0.06410 13 R13 0.05323 0.17250 0.00000 0.06580 14 R14 0.00003 0.01827 0.00019 0.06689 15 R15 0.00413 -0.00423 -0.00003 0.07283 16 R16 0.00304 -0.00250 0.00000 0.07862 17 A1 0.10955 0.10544 0.00016 0.07894 18 A2 -0.04405 -0.04016 0.00000 0.08273 19 A3 -0.01438 -0.01991 0.00008 0.08274 20 A4 0.04292 -0.01150 0.00000 0.08670 21 A5 0.00072 0.04449 0.00003 0.09697 22 A6 -0.02079 -0.01051 0.00002 0.10037 23 A7 0.00008 -0.03286 0.00000 0.14986 24 A8 -0.00686 0.01325 0.00009 0.14992 25 A9 0.00689 0.01220 0.00049 0.15534 26 A10 -0.11027 -0.09338 0.00000 0.15865 27 A11 0.01401 -0.00012 0.00000 0.19219 28 A12 0.04368 0.05260 0.00088 0.24377 29 A13 0.00014 -0.05316 -0.00002 0.34421 30 A14 -0.04281 0.01632 0.00000 0.34437 31 A15 0.02053 0.01199 0.00000 0.34437 32 A16 -0.11026 -0.09339 -0.00001 0.34440 33 A17 0.00014 -0.05315 0.00000 0.34441 34 A18 -0.04281 0.01631 0.00000 0.34441 35 A19 0.01401 -0.00013 -0.00012 0.34485 36 A20 0.04368 0.05261 0.00004 0.34495 37 A21 0.02053 0.01199 0.00000 0.34598 38 A22 0.00007 -0.03287 -0.00053 0.36480 39 A23 0.00689 0.01220 0.00000 0.38511 40 A24 -0.00686 0.01325 0.00000 0.40696 41 A25 0.10955 0.10545 -0.00044 0.40893 42 A26 0.04292 -0.01149 0.00025 0.45144 43 A27 0.00072 0.04449 0.000001000.00000 44 A28 -0.04405 -0.04016 0.000001000.00000 45 A29 -0.01438 -0.01991 0.000001000.00000 46 A30 -0.02079 -0.01051 0.000001000.00000 47 D1 0.05645 0.05578 0.000001000.00000 48 D2 0.05472 0.07538 0.000001000.00000 49 D3 0.16588 0.09648 0.000001000.00000 50 D4 0.16415 0.11608 0.000001000.00000 51 D5 -0.00499 -0.05340 0.000001000.00000 52 D6 -0.00672 -0.03381 0.000001000.00000 53 D7 0.00000 -0.00002 0.000001000.00000 54 D8 0.01260 -0.00744 0.000001000.00000 55 D9 -0.00340 -0.00956 0.000001000.00000 56 D10 -0.01260 0.00740 0.000001000.00000 57 D11 0.00000 -0.00002 0.000001000.00000 58 D12 -0.01600 -0.00214 0.000001000.00000 59 D13 0.00340 0.00951 0.000001000.00000 60 D14 0.01600 0.00209 0.000001000.00000 61 D15 0.00000 -0.00002 0.000001000.00000 62 D16 0.05502 0.04509 0.000001000.00000 63 D17 -0.00618 -0.07395 0.000001000.00000 64 D18 0.16488 0.06552 0.000001000.00000 65 D19 0.05397 0.02571 0.000001000.00000 66 D20 -0.00723 -0.09334 0.000001000.00000 67 D21 0.16383 0.04614 0.000001000.00000 68 D22 0.00000 -0.00002 0.000001000.00000 69 D23 -0.00340 -0.03054 0.000001000.00000 70 D24 0.01267 -0.02816 0.000001000.00000 71 D25 0.00340 0.03050 0.000001000.00000 72 D26 0.00000 -0.00002 0.000001000.00000 73 D27 0.01607 0.00236 0.000001000.00000 74 D28 -0.01267 0.02812 0.000001000.00000 75 D29 -0.01607 -0.00241 0.000001000.00000 76 D30 0.00000 -0.00002 0.000001000.00000 77 D31 -0.05502 -0.04507 0.000001000.00000 78 D32 -0.05398 -0.02569 0.000001000.00000 79 D33 0.00618 0.07397 0.000001000.00000 80 D34 0.00723 0.09336 0.000001000.00000 81 D35 -0.16488 -0.06551 0.000001000.00000 82 D36 -0.16383 -0.04612 0.000001000.00000 83 D37 -0.05645 -0.05576 0.000001000.00000 84 D38 -0.16588 -0.09647 0.000001000.00000 85 D39 0.00500 0.05342 0.000001000.00000 86 D40 -0.05472 -0.07536 0.000001000.00000 87 D41 -0.16415 -0.11607 0.000001000.00000 88 D42 0.00672 0.03382 0.000001000.00000 RFO step: Lambda0=1.798456711D-06 Lambda=-8.49475909D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138945 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.00042 0.00000 0.00025 0.00025 2.61079 R2 4.04633 -0.00020 0.00000 0.00045 0.00045 4.04678 R3 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 R4 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R5 2.60906 -0.00009 0.00000 0.00069 0.00069 2.60975 R6 2.03431 -0.00018 0.00000 -0.00014 -0.00014 2.03417 R7 4.05361 0.00052 0.00000 -0.00160 -0.00160 4.05201 R8 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 R9 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R10 2.60906 -0.00009 0.00000 0.00069 0.00069 2.60975 R11 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 R12 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R13 2.61054 0.00042 0.00000 0.00025 0.00025 2.61079 R14 2.03431 -0.00018 0.00000 -0.00014 -0.00014 2.03417 R15 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 R16 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 A1 1.80229 0.00007 0.00000 0.00039 0.00038 1.80267 A2 2.08897 -0.00005 0.00000 -0.00010 -0.00010 2.08888 A3 2.07436 -0.00001 0.00000 0.00022 0.00022 2.07458 A4 1.76122 0.00017 0.00000 0.00071 0.00071 1.76193 A5 1.59591 -0.00003 0.00000 -0.00064 -0.00064 1.59527 A6 2.00301 -0.00004 0.00000 -0.00039 -0.00039 2.00262 A7 2.12226 0.00039 0.00000 0.00121 0.00121 2.12347 A8 2.05121 -0.00019 0.00000 -0.00039 -0.00039 2.05082 A9 2.05143 -0.00023 0.00000 -0.00050 -0.00050 2.05092 A10 1.80099 -0.00003 0.00000 0.00075 0.00075 1.80174 A11 2.07644 -0.00006 0.00000 -0.00072 -0.00072 2.07572 A12 2.08916 0.00000 0.00000 0.00009 0.00009 2.08925 A13 1.59411 -0.00007 0.00000 -0.00034 -0.00034 1.59377 A14 1.75887 0.00026 0.00000 0.00184 0.00184 1.76070 A15 2.00352 -0.00002 0.00000 -0.00055 -0.00055 2.00297 A16 1.80099 -0.00003 0.00000 0.00075 0.00075 1.80174 A17 1.59411 -0.00007 0.00000 -0.00034 -0.00034 1.59377 A18 1.75886 0.00026 0.00000 0.00183 0.00183 1.76070 A19 2.07644 -0.00006 0.00000 -0.00072 -0.00072 2.07572 A20 2.08916 0.00000 0.00000 0.00009 0.00009 2.08925 A21 2.00352 -0.00002 0.00000 -0.00055 -0.00055 2.00297 A22 2.12226 0.00039 0.00000 0.00121 0.00121 2.12347 A23 2.05143 -0.00023 0.00000 -0.00050 -0.00050 2.05092 A24 2.05121 -0.00019 0.00000 -0.00039 -0.00039 2.05082 A25 1.80229 0.00007 0.00000 0.00039 0.00038 1.80268 A26 1.76122 0.00017 0.00000 0.00071 0.00072 1.76194 A27 1.59591 -0.00003 0.00000 -0.00064 -0.00064 1.59527 A28 2.08897 -0.00005 0.00000 -0.00010 -0.00010 2.08888 A29 2.07436 -0.00001 0.00000 0.00022 0.00022 2.07458 A30 2.00301 -0.00004 0.00000 -0.00039 -0.00039 2.00262 D1 1.13711 -0.00023 0.00000 -0.00193 -0.00193 1.13518 D2 -1.63540 -0.00008 0.00000 -0.00276 -0.00276 -1.63817 D3 3.07429 0.00000 0.00000 -0.00082 -0.00082 3.07348 D4 0.30178 0.00015 0.00000 -0.00165 -0.00165 0.30013 D5 -0.59368 -0.00023 0.00000 -0.00147 -0.00147 -0.59516 D6 2.91699 -0.00008 0.00000 -0.00231 -0.00231 2.91468 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 2.16962 0.00004 0.00000 0.00034 0.00034 2.16996 D9 -2.09654 0.00001 0.00000 -0.00012 -0.00012 -2.09666 D10 -2.16963 -0.00004 0.00000 -0.00035 -0.00035 -2.16998 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 2.01702 -0.00003 0.00000 -0.00046 -0.00046 2.01656 D13 2.09653 -0.00001 0.00000 0.00011 0.00011 2.09664 D14 -2.01703 0.00003 0.00000 0.00045 0.00045 -2.01658 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D16 -1.13645 0.00028 0.00000 0.00175 0.00175 -1.13470 D17 0.59212 0.00016 0.00000 0.00156 0.00156 0.59367 D18 -3.06988 -0.00003 0.00000 -0.00110 -0.00110 -3.07098 D19 1.63602 0.00013 0.00000 0.00260 0.00260 1.63863 D20 -2.91860 0.00002 0.00000 0.00241 0.00241 -2.91619 D21 -0.29741 -0.00017 0.00000 -0.00024 -0.00024 -0.29765 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 2.09796 -0.00009 0.00000 -0.00073 -0.00073 2.09723 D24 -2.16835 -0.00010 0.00000 -0.00115 -0.00115 -2.16951 D25 -2.09797 0.00009 0.00000 0.00072 0.00072 -2.09725 D26 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D27 2.01686 -0.00001 0.00000 -0.00043 -0.00043 2.01644 D28 2.16834 0.00010 0.00000 0.00114 0.00115 2.16949 D29 -2.01687 0.00001 0.00000 0.00042 0.00042 -2.01645 D30 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D31 1.13645 -0.00028 0.00000 -0.00174 -0.00175 1.13471 D32 -1.63602 -0.00013 0.00000 -0.00260 -0.00260 -1.63862 D33 -0.59211 -0.00016 0.00000 -0.00155 -0.00155 -0.59367 D34 2.91860 -0.00002 0.00000 -0.00241 -0.00241 2.91619 D35 3.06989 0.00003 0.00000 0.00110 0.00110 3.07099 D36 0.29742 0.00017 0.00000 0.00024 0.00024 0.29766 D37 -1.13711 0.00023 0.00000 0.00193 0.00193 -1.13517 D38 -3.07429 0.00000 0.00000 0.00082 0.00082 -3.07347 D39 0.59369 0.00023 0.00000 0.00148 0.00148 0.59516 D40 1.63541 0.00008 0.00000 0.00277 0.00277 1.63817 D41 -0.30178 -0.00015 0.00000 0.00165 0.00165 -0.30012 D42 -2.91698 0.00008 0.00000 0.00231 0.00231 -2.91467 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.006306 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-3.349177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676406 2.705807 0.238508 2 6 0 1.414850 1.548884 0.080504 3 6 0 0.881168 0.424112 -0.517232 4 6 0 -0.670962 -0.163561 0.840437 5 6 0 -0.594913 0.787932 1.838483 6 6 0 -0.873710 2.118890 1.594437 7 1 0 1.101539 3.540510 0.763627 8 1 0 -0.044409 2.967724 -0.513679 9 1 0 2.269906 1.413656 0.720273 10 1 0 0.171667 0.546402 -1.314394 11 1 0 1.460774 -0.478623 -0.565509 12 1 0 -1.416189 -0.054788 0.074527 13 1 0 -0.384828 -1.177412 1.048852 14 1 0 0.004196 0.555788 2.702131 15 1 0 -0.743923 2.841758 2.377912 16 1 0 -1.632577 2.366409 0.875538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381569 0.000000 3 C 2.412302 1.381021 0.000000 4 C 3.226606 2.803672 2.144232 0.000000 5 C 2.802573 2.776452 2.803671 1.381020 0.000000 6 C 2.141466 2.802572 3.226610 2.412302 1.381570 7 H 1.073879 2.128707 3.376551 4.107042 3.407338 8 H 1.074225 2.120282 2.706782 3.468593 3.253799 9 H 2.107366 1.076435 2.106943 3.339275 3.138330 10 H 2.707267 2.120428 1.074157 2.420199 3.253708 11 H 3.376724 2.128433 1.073873 2.572984 3.407226 12 H 3.467957 3.253703 2.420201 1.074157 2.120427 13 H 4.106368 3.407232 2.572983 1.073873 2.128433 14 H 3.338246 3.138330 3.339269 2.106943 1.076435 15 H 2.571550 3.407332 4.107042 3.376551 2.128706 16 H 2.419174 3.253804 3.468608 2.706785 2.120283 6 7 8 9 10 6 C 0.000000 7 H 2.571548 0.000000 8 H 2.419176 1.809086 0.000000 9 H 3.338240 2.427029 3.048576 0.000000 10 H 3.467972 3.761318 2.559421 3.048705 0.000000 11 H 4.106368 4.248421 3.761059 2.426654 1.809226 12 H 2.707265 4.442970 3.370956 4.020027 2.193585 13 H 3.376725 4.954737 4.442919 3.724138 2.977608 14 H 2.107366 3.724315 4.020103 3.130039 4.020026 15 H 1.073879 2.549491 2.977664 3.724300 4.442982 16 H 1.074225 2.977655 2.194033 4.020102 3.370983 11 12 13 14 15 11 H 0.000000 12 H 2.977617 0.000000 13 H 2.549650 1.809226 0.000000 14 H 3.724124 3.048705 2.426655 0.000000 15 H 4.954730 3.761317 4.248420 2.427027 0.000000 16 H 4.442932 2.559421 3.761061 3.048576 1.809085 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 -1.070728 1.206224 0.178840 2 6 0 -1.388226 -0.000079 -0.415098 3 6 0 -1.072121 -1.206078 0.178925 4 6 0 1.072111 -1.206085 0.178933 5 6 0 1.388226 -0.000093 -0.415098 6 6 0 1.070738 1.206217 0.178831 7 1 0 -1.274739 2.124260 -0.339626 8 1 0 -1.097008 1.279548 1.250237 9 1 0 -1.565019 -0.000070 -1.476915 10 1 0 -1.096801 -1.279873 1.250260 11 1 0 -1.274832 -2.124161 -0.339955 12 1 0 1.096784 -1.279870 1.250269 13 1 0 1.274818 -2.124173 -0.339937 14 1 0 1.565019 -0.000093 -1.476915 15 1 0 1.274752 2.124247 -0.339644 16 1 0 1.097025 1.279552 1.250228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345084 3.7568659 2.3803277 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 228.8175711456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000000 0.000001 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) = -231.602797276 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 -0.000421569 -0.000197552 0.000622424 2 6 0.000226127 0.000001565 -0.000842259 3 6 0.000208758 0.000085666 0.000393337 4 6 0.000316508 0.000126470 0.000299067 5 6 -0.000783531 -0.000380683 0.000040926 6 6 0.000669184 0.000215445 -0.000331678 7 1 0.000086860 0.000038220 -0.000126705 8 1 0.000091215 0.000064970 -0.000053805 9 1 -0.000153282 -0.000028567 0.000030885 10 1 0.000040137 0.000027513 -0.000033121 11 1 0.000085448 0.000070175 -0.000133927 12 1 -0.000043236 -0.000004121 0.000039783 13 1 -0.000154619 -0.000020716 0.000076162 14 1 0.000047000 0.000047269 -0.000144304 15 1 -0.000135571 -0.000045925 0.000067767 16 1 -0.000079429 0.000000273 0.000095448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842259 RMS 0.000263765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364209 RMS 0.000099395 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20646 0.00584 0.01405 0.01473 0.01980 Eigenvalues --- 0.02054 0.03562 0.04069 0.05259 0.06127 Eigenvalues --- 0.06256 0.06276 0.06412 0.06584 0.07242 Eigenvalues --- 0.07604 0.07857 0.08243 0.08275 0.08675 Eigenvalues --- 0.09712 0.10035 0.12359 0.14993 0.15015 Eigenvalues --- 0.15873 0.19231 0.22465 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34598 0.35806 0.38512 0.40357 Eigenvalues --- 0.40702 0.454611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61417 -0.55367 -0.17784 -0.17783 0.17530 R1 A25 A1 D39 D5 1 0.17530 0.11854 0.11854 0.09312 -0.09305 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.17530 0.00055 -0.20646 2 R2 -0.58249 -0.55367 0.00000 0.00584 3 R3 0.00412 -0.00391 0.00000 0.01405 4 R4 0.00303 -0.00287 -0.00024 0.01473 5 R5 -0.05311 -0.17783 0.00000 0.01980 6 R6 0.00002 0.02015 -0.00023 0.02054 7 R7 0.58323 0.61417 0.00011 0.03562 8 R8 -0.00299 -0.00353 0.00000 0.04069 9 R9 -0.00407 -0.00712 0.00000 0.05259 10 R10 -0.05311 -0.17784 -0.00015 0.06127 11 R11 -0.00299 -0.00353 0.00007 0.06256 12 R12 -0.00407 -0.00712 0.00000 0.06276 13 R13 0.05319 0.17530 0.00000 0.06412 14 R14 0.00002 0.02015 0.00000 0.06584 15 R15 0.00412 -0.00391 -0.00006 0.07242 16 R16 0.00303 -0.00287 0.00010 0.07604 17 A1 0.10967 0.11854 0.00000 0.07857 18 A2 -0.04415 -0.04672 0.00003 0.08243 19 A3 -0.01436 -0.01414 0.00000 0.08275 20 A4 0.04296 -0.00838 0.00000 0.08675 21 A5 0.00052 0.04054 0.00000 0.09712 22 A6 -0.02079 -0.01623 0.00003 0.10035 23 A7 0.00005 -0.02167 0.00044 0.12359 24 A8 -0.00683 0.00724 0.00000 0.14993 25 A9 0.00686 0.00909 -0.00002 0.15015 26 A10 -0.11014 -0.07940 0.00000 0.15873 27 A11 0.01409 -0.01829 0.00000 0.19231 28 A12 0.04394 0.05942 0.00024 0.22465 29 A13 0.00003 -0.07303 -0.00001 0.34418 30 A14 -0.04287 0.06152 0.00000 0.34437 31 A15 0.02062 0.00220 0.00000 0.34437 32 A16 -0.11014 -0.07941 -0.00001 0.34439 33 A17 0.00003 -0.07301 0.00000 0.34441 34 A18 -0.04287 0.06150 0.00000 0.34441 35 A19 0.01409 -0.01830 -0.00002 0.34487 36 A20 0.04394 0.05943 0.00001 0.34507 37 A21 0.02062 0.00220 0.00000 0.34598 38 A22 0.00004 -0.02167 -0.00022 0.35806 39 A23 0.00686 0.00908 0.00000 0.38512 40 A24 -0.00683 0.00724 -0.00022 0.40357 41 A25 0.10967 0.11854 0.00000 0.40702 42 A26 0.04296 -0.00837 -0.00023 0.45461 43 A27 0.00052 0.04053 0.000001000.00000 44 A28 -0.04415 -0.04673 0.000001000.00000 45 A29 -0.01436 -0.01413 0.000001000.00000 46 A30 -0.02079 -0.01623 0.000001000.00000 47 D1 0.05608 0.02116 0.000001000.00000 48 D2 0.05449 0.03533 0.000001000.00000 49 D3 0.16564 0.07183 0.000001000.00000 50 D4 0.16404 0.08600 0.000001000.00000 51 D5 -0.00522 -0.09305 0.000001000.00000 52 D6 -0.00682 -0.07889 0.000001000.00000 53 D7 0.00000 -0.00008 0.000001000.00000 54 D8 0.01273 -0.00814 0.000001000.00000 55 D9 -0.00333 -0.01662 0.000001000.00000 56 D10 -0.01273 0.00797 0.000001000.00000 57 D11 0.00000 -0.00009 0.000001000.00000 58 D12 -0.01606 -0.00857 0.000001000.00000 59 D13 0.00333 0.01645 0.000001000.00000 60 D14 0.01606 0.00839 0.000001000.00000 61 D15 0.00000 -0.00009 0.000001000.00000 62 D16 0.05513 0.07907 0.000001000.00000 63 D17 -0.00600 -0.06106 0.000001000.00000 64 D18 0.16498 0.03029 0.000001000.00000 65 D19 0.05398 0.06454 0.000001000.00000 66 D20 -0.00715 -0.07560 0.000001000.00000 67 D21 0.16383 0.01575 0.000001000.00000 68 D22 0.00000 -0.00009 0.000001000.00000 69 D23 -0.00331 -0.05292 0.000001000.00000 70 D24 0.01280 -0.05981 0.000001000.00000 71 D25 0.00331 0.05274 0.000001000.00000 72 D26 0.00000 -0.00010 0.000001000.00000 73 D27 0.01611 -0.00698 0.000001000.00000 74 D28 -0.01280 0.05963 0.000001000.00000 75 D29 -0.01611 0.00680 0.000001000.00000 76 D30 0.00000 -0.00009 0.000001000.00000 77 D31 -0.05513 -0.07899 0.000001000.00000 78 D32 -0.05398 -0.06445 0.000001000.00000 79 D33 0.00600 0.06113 0.000001000.00000 80 D34 0.00715 0.07567 0.000001000.00000 81 D35 -0.16498 -0.03023 0.000001000.00000 82 D36 -0.16383 -0.01568 0.000001000.00000 83 D37 -0.05608 -0.02109 0.000001000.00000 84 D38 -0.16563 -0.07178 0.000001000.00000 85 D39 0.00522 0.09312 0.000001000.00000 86 D40 -0.05448 -0.03526 0.000001000.00000 87 D41 -0.16404 -0.08595 0.000001000.00000 88 D42 0.00682 0.07895 0.000001000.00000 RFO step: Lambda0=1.454098441D-06 Lambda=-9.61167971D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172635 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00007 0.00000 -0.00051 -0.00051 2.61028 R2 4.04678 -0.00014 0.00000 -0.00215 -0.00215 4.04464 R3 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R4 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R5 2.60975 -0.00029 0.00000 0.00055 0.00055 2.61030 R6 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03416 R7 4.05201 0.00036 0.00000 -0.00703 -0.00703 4.04498 R8 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 R9 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R10 2.60975 -0.00029 0.00000 0.00055 0.00055 2.61030 R11 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 R12 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61079 0.00007 0.00000 -0.00051 -0.00051 2.61028 R14 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03416 R15 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R16 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 A1 1.80267 0.00009 0.00000 0.00165 0.00165 1.80433 A2 2.08888 -0.00006 0.00000 -0.00075 -0.00075 2.08813 A3 2.07458 -0.00001 0.00000 0.00018 0.00018 2.07477 A4 1.76193 0.00011 0.00000 0.00115 0.00115 1.76309 A5 1.59527 -0.00002 0.00000 -0.00041 -0.00041 1.59485 A6 2.00262 -0.00002 0.00000 -0.00069 -0.00069 2.00193 A7 2.12347 0.00011 0.00000 -0.00019 -0.00019 2.12328 A8 2.05082 -0.00007 0.00000 -0.00028 -0.00028 2.05053 A9 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A10 1.80174 0.00002 0.00000 0.00252 0.00252 1.80426 A11 2.07572 -0.00003 0.00000 -0.00168 -0.00168 2.07403 A12 2.08925 -0.00004 0.00000 -0.00060 -0.00062 2.08863 A13 1.59377 -0.00005 0.00000 0.00062 0.00063 1.59440 A14 1.76070 0.00016 0.00000 0.00374 0.00374 1.76444 A15 2.00297 0.00000 0.00000 -0.00127 -0.00128 2.00169 A16 1.80174 0.00002 0.00000 0.00252 0.00252 1.80426 A17 1.59377 -0.00005 0.00000 0.00063 0.00063 1.59440 A18 1.76070 0.00016 0.00000 0.00374 0.00373 1.76443 A19 2.07572 -0.00003 0.00000 -0.00168 -0.00168 2.07403 A20 2.08925 -0.00004 0.00000 -0.00060 -0.00062 2.08864 A21 2.00297 0.00000 0.00000 -0.00127 -0.00128 2.00169 A22 2.12347 0.00011 0.00000 -0.00019 -0.00019 2.12328 A23 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A24 2.05082 -0.00007 0.00000 -0.00028 -0.00028 2.05053 A25 1.80268 0.00009 0.00000 0.00165 0.00165 1.80433 A26 1.76194 0.00011 0.00000 0.00115 0.00115 1.76309 A27 1.59527 -0.00002 0.00000 -0.00042 -0.00042 1.59485 A28 2.08888 -0.00006 0.00000 -0.00075 -0.00075 2.08813 A29 2.07458 -0.00001 0.00000 0.00019 0.00018 2.07477 A30 2.00262 -0.00002 0.00000 -0.00069 -0.00069 2.00193 D1 1.13518 -0.00016 0.00000 -0.00446 -0.00446 1.13072 D2 -1.63817 -0.00002 0.00000 -0.00209 -0.00209 -1.64026 D3 3.07348 0.00001 0.00000 -0.00222 -0.00222 3.07125 D4 0.30013 0.00016 0.00000 0.00015 0.00015 0.30028 D5 -0.59516 -0.00019 0.00000 -0.00501 -0.00501 -0.60017 D6 2.91468 -0.00004 0.00000 -0.00265 -0.00265 2.91204 D7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D8 2.16996 0.00001 0.00000 0.00030 0.00030 2.17026 D9 -2.09666 0.00001 0.00000 -0.00036 -0.00036 -2.09702 D10 -2.16998 -0.00001 0.00000 -0.00033 -0.00033 -2.17031 D11 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D12 2.01656 -0.00001 0.00000 -0.00067 -0.00067 2.01588 D13 2.09664 -0.00001 0.00000 0.00033 0.00033 2.09697 D14 -2.01658 0.00001 0.00000 0.00064 0.00064 -2.01593 D15 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D16 -1.13470 0.00020 0.00000 0.00404 0.00404 -1.13067 D17 0.59367 0.00014 0.00000 0.00573 0.00573 0.59941 D18 -3.07098 -0.00001 0.00000 -0.00209 -0.00209 -3.07307 D19 1.63863 0.00005 0.00000 0.00167 0.00167 1.64029 D20 -2.91619 0.00000 0.00000 0.00336 0.00336 -2.91282 D21 -0.29765 -0.00015 0.00000 -0.00446 -0.00446 -0.30212 D22 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D23 2.09723 -0.00004 0.00000 -0.00117 -0.00117 2.09606 D24 -2.16951 -0.00004 0.00000 -0.00190 -0.00190 -2.17141 D25 -2.09725 0.00004 0.00000 0.00114 0.00114 -2.09611 D26 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D27 2.01644 0.00000 0.00000 -0.00074 -0.00074 2.01569 D28 2.16949 0.00004 0.00000 0.00187 0.00187 2.17136 D29 -2.01645 0.00000 0.00000 0.00071 0.00071 -2.01574 D30 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D31 1.13471 -0.00020 0.00000 -0.00402 -0.00402 1.13069 D32 -1.63862 -0.00005 0.00000 -0.00165 -0.00165 -1.64027 D33 -0.59367 -0.00014 0.00000 -0.00572 -0.00572 -0.59939 D34 2.91619 0.00000 0.00000 -0.00335 -0.00335 2.91284 D35 3.07099 0.00001 0.00000 0.00211 0.00210 3.07309 D36 0.29766 0.00015 0.00000 0.00448 0.00447 0.30213 D37 -1.13517 0.00016 0.00000 0.00447 0.00447 -1.13070 D38 -3.07347 -0.00001 0.00000 0.00223 0.00223 -3.07124 D39 0.59516 0.00019 0.00000 0.00503 0.00503 0.60019 D40 1.63817 0.00002 0.00000 0.00210 0.00210 1.64028 D41 -0.30012 -0.00016 0.00000 -0.00014 -0.00014 -0.30026 D42 -2.91467 0.00004 0.00000 0.00266 0.00266 -2.91202 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.007569 0.001800 NO RMS Displacement 0.001726 0.001200 NO Predicted change in Energy=-4.078362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676156 2.705347 0.238922 2 6 0 1.415408 1.549538 0.078914 3 6 0 0.880398 0.423298 -0.515529 4 6 0 -0.669050 -0.163349 0.839777 5 6 0 -0.596656 0.787711 1.838905 6 6 0 -0.873129 2.118743 1.594141 7 1 0 1.102304 3.540058 0.763270 8 1 0 -0.045041 2.968080 -0.512638 9 1 0 2.272058 1.415396 0.716767 10 1 0 0.171334 0.545741 -1.313204 11 1 0 1.462154 -0.477912 -0.566912 12 1 0 -1.414824 -0.054778 0.074216 13 1 0 -0.386486 -1.177843 1.050066 14 1 0 0.000191 0.555181 2.704007 15 1 0 -0.744084 2.840940 2.378402 16 1 0 -1.631735 2.367337 0.875313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381301 0.000000 3 C 2.412190 1.381309 0.000000 4 C 3.224907 2.803188 2.140513 0.000000 5 C 2.803093 2.779632 2.803185 1.381309 0.000000 6 C 2.140329 2.803090 3.224919 2.412190 1.381301 7 H 1.073911 2.128039 3.376206 4.105944 3.408647 8 H 1.074242 2.120167 2.707833 3.467602 3.253928 9 H 2.106944 1.076428 2.107019 3.340312 3.143677 10 H 2.706998 2.119746 1.074267 2.417515 3.253329 11 H 3.376434 2.128340 1.073900 2.572888 3.410052 12 H 3.466644 3.253317 2.417519 1.074267 2.119744 13 H 4.106863 3.410068 2.572884 1.073900 2.128342 14 H 3.340178 3.143676 3.340295 2.107018 1.076428 15 H 2.571545 3.408632 4.105943 3.376204 2.128037 16 H 2.417768 3.253940 3.467641 2.707840 2.120169 6 7 8 9 10 6 C 0.000000 7 H 2.571541 0.000000 8 H 2.417772 1.808729 0.000000 9 H 3.340162 2.425835 3.048148 0.000000 10 H 3.466684 3.760902 2.560361 3.047970 0.000000 11 H 4.106862 4.247701 3.761575 2.426601 1.808600 12 H 2.706991 4.442249 3.370219 4.020868 2.191223 13 H 3.376435 4.955536 4.443794 3.728784 2.977742 14 H 2.106944 3.727010 4.021310 3.138546 4.020867 15 H 1.073911 2.550797 2.977068 3.726971 4.442283 16 H 1.074242 2.977045 2.192007 4.021308 3.370293 11 12 13 14 15 11 H 0.000000 12 H 2.977766 0.000000 13 H 2.553818 1.808600 0.000000 14 H 3.728744 3.047970 2.426605 0.000000 15 H 4.955516 3.760897 4.247701 2.425831 0.000000 16 H 4.443827 2.560361 3.761579 3.048149 1.808729 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 -1.070151 1.206056 0.178493 2 6 0 -1.389816 0.000024 -0.414206 3 6 0 -1.070270 -1.206134 0.178323 4 6 0 1.070243 -1.206151 0.178344 5 6 0 1.389816 -0.000011 -0.414206 6 6 0 1.070179 1.206039 0.178472 7 1 0 -1.275381 2.123697 -0.340258 8 1 0 -1.095981 1.280541 1.249838 9 1 0 -1.569273 0.000169 -1.475570 10 1 0 -1.095634 -1.279820 1.249759 11 1 0 -1.276927 -2.124004 -0.339429 12 1 0 1.095588 -1.279810 1.249783 13 1 0 1.276891 -2.124038 -0.339382 14 1 0 1.569273 0.000110 -1.475570 15 1 0 1.275417 2.123663 -0.340305 16 1 0 1.096027 1.280550 1.249815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363843 3.7575867 2.3802752 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 228.8358871293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000000 0.000003 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) = -231.602801406 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000036618 0.000087256 0.000189649 2 6 0.000165600 0.000052808 -0.000200262 3 6 -0.000060686 -0.000088592 -0.000030308 4 6 0.000010152 -0.000061736 -0.000092293 5 6 -0.000212471 -0.000090260 0.000130454 6 6 0.000141118 0.000154571 0.000034224 7 1 0.000032842 0.000046033 -0.000069919 8 1 0.000018847 -0.000015408 0.000003921 9 1 -0.000133623 -0.000034905 0.000057824 10 1 0.000025195 -0.000023739 0.000000601 11 1 0.000021292 -0.000010990 0.000019763 12 1 0.000008655 -0.000030192 0.000014995 13 1 0.000021720 -0.000010819 0.000019669 14 1 0.000073238 0.000043440 -0.000123125 15 1 -0.000084189 0.000001895 0.000032231 16 1 0.000008927 -0.000019363 0.000012575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212471 RMS 0.000081907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142843 RMS 0.000044867 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20624 0.00583 0.01401 0.01560 0.01836 Eigenvalues --- 0.01982 0.03891 0.04073 0.05259 0.06224 Eigenvalues --- 0.06253 0.06275 0.06420 0.06595 0.07257 Eigenvalues --- 0.07596 0.07850 0.08238 0.08281 0.08683 Eigenvalues --- 0.09742 0.10046 0.12401 0.14982 0.15004 Eigenvalues --- 0.15904 0.19247 0.22432 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34491 Eigenvalues --- 0.34516 0.34598 0.35816 0.38514 0.40362 Eigenvalues --- 0.40706 0.458081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.59221 -0.58043 -0.17804 -0.17804 0.17609 R13 A25 A1 D4 D41 1 0.17609 0.11832 0.11832 0.09801 -0.09800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17609 -0.00003 -0.20624 2 R2 -0.58301 -0.58043 0.00000 0.00583 3 R3 0.00409 -0.00383 0.00000 0.01401 4 R4 0.00301 -0.00193 -0.00005 0.01560 5 R5 -0.05314 -0.17804 -0.00006 0.01836 6 R6 0.00000 0.02069 0.00000 0.01982 7 R7 0.58286 0.59221 0.00009 0.03891 8 R8 -0.00301 -0.00306 0.00000 0.04073 9 R9 -0.00410 -0.00705 0.00000 0.05259 10 R10 -0.05314 -0.17804 0.00004 0.06224 11 R11 -0.00301 -0.00306 0.00000 0.06253 12 R12 -0.00410 -0.00705 0.00000 0.06275 13 R13 0.05312 0.17609 0.00000 0.06420 14 R14 0.00000 0.02069 0.00000 0.06595 15 R15 0.00409 -0.00383 0.00001 0.07257 16 R16 0.00301 -0.00193 0.00004 0.07596 17 A1 0.10998 0.11832 0.00000 0.07850 18 A2 -0.04442 -0.04630 0.00003 0.08238 19 A3 -0.01445 -0.01810 0.00000 0.08281 20 A4 0.04300 -0.01077 0.00000 0.08683 21 A5 0.00018 0.05060 -0.00002 0.09742 22 A6 -0.02086 -0.01676 0.00002 0.10046 23 A7 -0.00002 -0.03030 0.00016 0.12401 24 A8 -0.00679 0.01035 0.00000 0.14982 25 A9 0.00679 0.01140 -0.00002 0.15004 26 A10 -0.10989 -0.08030 0.00000 0.15904 27 A11 0.01444 -0.01559 0.00000 0.19247 28 A12 0.04456 0.05689 0.00024 0.22432 29 A13 -0.00034 -0.05922 0.00000 0.34418 30 A14 -0.04295 0.04868 0.00000 0.34437 31 A15 0.02089 0.00304 0.00000 0.34437 32 A16 -0.10988 -0.08030 -0.00001 0.34439 33 A17 -0.00034 -0.05921 0.00000 0.34441 34 A18 -0.04295 0.04868 0.00000 0.34441 35 A19 0.01444 -0.01559 -0.00002 0.34491 36 A20 0.04456 0.05689 -0.00003 0.34516 37 A21 0.02089 0.00304 0.00000 0.34598 38 A22 -0.00002 -0.03031 -0.00014 0.35816 39 A23 0.00679 0.01140 0.00000 0.38514 40 A24 -0.00678 0.01036 0.00001 0.40362 41 A25 0.10998 0.11832 0.00000 0.40706 42 A26 0.04300 -0.01077 0.00023 0.45808 43 A27 0.00018 0.05060 0.000001000.00000 44 A28 -0.04442 -0.04630 0.000001000.00000 45 A29 -0.01445 -0.01810 0.000001000.00000 46 A30 -0.02086 -0.01676 0.000001000.00000 47 D1 0.05543 0.02716 0.000001000.00000 48 D2 0.05411 0.05032 0.000001000.00000 49 D3 0.16510 0.07485 0.000001000.00000 50 D4 0.16377 0.09801 0.000001000.00000 51 D5 -0.00567 -0.09765 0.000001000.00000 52 D6 -0.00700 -0.07449 0.000001000.00000 53 D7 0.00000 -0.00002 0.000001000.00000 54 D8 0.01296 -0.00846 0.000001000.00000 55 D9 -0.00326 -0.01544 0.000001000.00000 56 D10 -0.01296 0.00842 0.000001000.00000 57 D11 0.00000 -0.00002 0.000001000.00000 58 D12 -0.01622 -0.00700 0.000001000.00000 59 D13 0.00326 0.01540 0.000001000.00000 60 D14 0.01622 0.00696 0.000001000.00000 61 D15 0.00000 -0.00002 0.000001000.00000 62 D16 0.05561 0.07317 0.000001000.00000 63 D17 -0.00550 -0.05016 0.000001000.00000 64 D18 0.16523 0.04191 0.000001000.00000 65 D19 0.05419 0.04979 0.000001000.00000 66 D20 -0.00692 -0.07353 0.000001000.00000 67 D21 0.16381 0.01854 0.000001000.00000 68 D22 0.00000 -0.00002 0.000001000.00000 69 D23 -0.00321 -0.04659 0.000001000.00000 70 D24 0.01301 -0.05118 0.000001000.00000 71 D25 0.00321 0.04655 0.000001000.00000 72 D26 0.00000 -0.00002 0.000001000.00000 73 D27 0.01622 -0.00461 0.000001000.00000 74 D28 -0.01301 0.05115 0.000001000.00000 75 D29 -0.01622 0.00457 0.000001000.00000 76 D30 0.00000 -0.00002 0.000001000.00000 77 D31 -0.05561 -0.07315 0.000001000.00000 78 D32 -0.05419 -0.04977 0.000001000.00000 79 D33 0.00550 0.05018 0.000001000.00000 80 D34 0.00692 0.07355 0.000001000.00000 81 D35 -0.16523 -0.04189 0.000001000.00000 82 D36 -0.16381 -0.01852 0.000001000.00000 83 D37 -0.05543 -0.02715 0.000001000.00000 84 D38 -0.16509 -0.07484 0.000001000.00000 85 D39 0.00568 0.09767 0.000001000.00000 86 D40 -0.05411 -0.05031 0.000001000.00000 87 D41 -0.16377 -0.09800 0.000001000.00000 88 D42 0.00700 0.07450 0.000001000.00000 RFO step: Lambda0=4.330418232D-09 Lambda=-1.31453039D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051973 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00012 0.00000 0.00042 0.00042 2.61070 R2 4.04464 0.00004 0.00000 -0.00084 -0.00084 4.04380 R3 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R4 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R5 2.61030 0.00011 0.00000 0.00037 0.00037 2.61066 R6 2.03416 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R7 4.04498 0.00000 0.00000 -0.00107 -0.00107 4.04392 R8 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R9 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R10 2.61030 0.00011 0.00000 0.00037 0.00037 2.61066 R11 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61028 0.00012 0.00000 0.00042 0.00042 2.61070 R14 2.03416 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R15 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R16 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02997 A1 1.80433 -0.00003 0.00000 0.00008 0.00008 1.80441 A2 2.08813 0.00001 0.00000 0.00009 0.00009 2.08822 A3 2.07477 -0.00002 0.00000 -0.00026 -0.00026 2.07451 A4 1.76309 0.00005 0.00000 0.00031 0.00031 1.76340 A5 1.59485 0.00002 0.00000 0.00036 0.00036 1.59522 A6 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 A7 2.12328 0.00014 0.00000 0.00024 0.00024 2.12352 A8 2.05053 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A9 2.05064 -0.00008 0.00000 -0.00041 -0.00041 2.05024 A10 1.80426 -0.00002 0.00000 0.00013 0.00013 1.80439 A11 2.07403 0.00002 0.00000 0.00006 0.00006 2.07410 A12 2.08863 -0.00002 0.00000 -0.00017 -0.00017 2.08846 A13 1.59440 0.00002 0.00000 0.00052 0.00052 1.59492 A14 1.76444 0.00001 0.00000 -0.00002 -0.00002 1.76442 A15 2.00169 0.00000 0.00000 -0.00021 -0.00021 2.00148 A16 1.80426 -0.00002 0.00000 0.00013 0.00013 1.80439 A17 1.59440 0.00002 0.00000 0.00052 0.00052 1.59493 A18 1.76443 0.00001 0.00000 -0.00002 -0.00002 1.76441 A19 2.07403 0.00002 0.00000 0.00006 0.00006 2.07409 A20 2.08864 -0.00002 0.00000 -0.00017 -0.00017 2.08846 A21 2.00169 0.00000 0.00000 -0.00021 -0.00021 2.00148 A22 2.12328 0.00014 0.00000 0.00024 0.00024 2.12352 A23 2.05064 -0.00007 0.00000 -0.00041 -0.00041 2.05024 A24 2.05053 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A25 1.80433 -0.00003 0.00000 0.00008 0.00008 1.80441 A26 1.76309 0.00005 0.00000 0.00031 0.00031 1.76340 A27 1.59485 0.00002 0.00000 0.00036 0.00036 1.59521 A28 2.08813 0.00001 0.00000 0.00009 0.00009 2.08821 A29 2.07477 -0.00002 0.00000 -0.00026 -0.00026 2.07451 A30 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 D1 1.13072 -0.00003 0.00000 -0.00037 -0.00037 1.13035 D2 -1.64026 0.00003 0.00000 0.00146 0.00146 -1.63880 D3 3.07125 0.00002 0.00000 0.00012 0.00012 3.07137 D4 0.30028 0.00008 0.00000 0.00195 0.00195 0.30223 D5 -0.60017 -0.00002 0.00000 -0.00077 -0.00077 -0.60094 D6 2.91204 0.00003 0.00000 0.00107 0.00107 2.91310 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 2.17026 0.00002 0.00000 0.00027 0.00027 2.17053 D9 -2.09702 0.00002 0.00000 0.00015 0.00015 -2.09686 D10 -2.17031 -0.00002 0.00000 -0.00026 -0.00026 -2.17057 D11 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D12 2.01588 0.00000 0.00000 -0.00011 -0.00011 2.01577 D13 2.09697 -0.00002 0.00000 -0.00015 -0.00015 2.09682 D14 -2.01593 0.00000 0.00000 0.00011 0.00011 -2.01582 D15 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D16 -1.13067 0.00002 0.00000 0.00035 0.00035 -1.13032 D17 0.59941 0.00004 0.00000 0.00107 0.00107 0.60048 D18 -3.07307 0.00004 0.00000 0.00036 0.00036 -3.07271 D19 1.64029 -0.00004 0.00000 -0.00149 -0.00149 1.63880 D20 -2.91282 -0.00002 0.00000 -0.00077 -0.00077 -2.91359 D21 -0.30212 -0.00002 0.00000 -0.00148 -0.00148 -0.30359 D22 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D23 2.09606 0.00002 0.00000 0.00024 0.00024 2.09630 D24 -2.17141 0.00003 0.00000 0.00015 0.00015 -2.17126 D25 -2.09611 -0.00002 0.00000 -0.00024 -0.00024 -2.09635 D26 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D27 2.01569 0.00000 0.00000 -0.00009 -0.00009 2.01560 D28 2.17136 -0.00003 0.00000 -0.00014 -0.00014 2.17122 D29 -2.01574 0.00000 0.00000 0.00010 0.00010 -2.01564 D30 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D31 1.13069 -0.00002 0.00000 -0.00035 -0.00035 1.13034 D32 -1.64027 0.00004 0.00000 0.00149 0.00149 -1.63878 D33 -0.59939 -0.00004 0.00000 -0.00107 -0.00107 -0.60046 D34 2.91284 0.00002 0.00000 0.00076 0.00076 2.91361 D35 3.07309 -0.00004 0.00000 -0.00036 -0.00036 3.07273 D36 0.30213 0.00002 0.00000 0.00147 0.00147 0.30361 D37 -1.13070 0.00003 0.00000 0.00037 0.00037 -1.13033 D38 -3.07124 -0.00002 0.00000 -0.00012 -0.00012 -3.07136 D39 0.60019 0.00002 0.00000 0.00077 0.00077 0.60096 D40 1.64028 -0.00003 0.00000 -0.00146 -0.00146 1.63881 D41 -0.30026 -0.00008 0.00000 -0.00195 -0.00195 -0.30221 D42 -2.91202 -0.00003 0.00000 -0.00107 -0.00107 -2.91309 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002026 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-6.550835D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676004 2.705574 0.239197 2 6 0 1.415242 1.549542 0.078817 3 6 0 0.880137 0.423037 -0.515494 4 6 0 -0.668900 -0.163457 0.839457 5 6 0 -0.596739 0.787747 1.838735 6 6 0 -0.872962 2.119091 1.594132 7 1 0 1.102384 3.540345 0.763310 8 1 0 -0.044892 2.968519 -0.512541 9 1 0 2.271020 1.414910 0.717672 10 1 0 0.171549 0.545265 -1.313604 11 1 0 1.462052 -0.478126 -0.566654 12 1 0 -1.415012 -0.055413 0.074173 13 1 0 -0.386153 -1.177894 1.049953 14 1 0 0.001263 0.555498 2.703069 15 1 0 -0.744171 2.841167 2.378579 16 1 0 -1.631827 2.367682 0.875615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381523 0.000000 3 C 2.412717 1.381504 0.000000 4 C 3.224968 2.802960 2.139949 0.000000 5 C 2.802937 2.779516 2.802957 1.381504 0.000000 6 C 2.139885 2.802935 3.224977 2.412717 1.381523 7 H 1.073935 2.128311 3.376735 4.106263 3.408864 8 H 1.074216 2.120187 2.708351 3.467934 3.254044 9 H 2.106853 1.076392 2.106909 3.339042 3.142317 10 H 2.707877 2.119948 1.074252 2.417502 3.253660 11 H 3.376865 2.128441 1.073936 2.572376 3.409831 12 H 3.467367 3.253650 2.417506 1.074252 2.119945 13 H 4.106925 3.409844 2.572372 1.073935 2.128443 14 H 3.338977 3.142317 3.339028 2.106908 1.076392 15 H 2.571428 3.408851 4.106262 3.376733 2.128309 16 H 2.417702 3.254054 3.467966 2.708358 2.120189 6 7 8 9 10 6 C 0.000000 7 H 2.571424 0.000000 8 H 2.417706 1.808597 0.000000 9 H 3.338964 2.425957 3.048045 0.000000 10 H 3.467400 3.761719 2.561388 3.047974 0.000000 11 H 4.106924 4.248091 3.762070 2.426419 1.808497 12 H 2.707871 4.443160 3.371296 4.020296 2.191785 13 H 3.376867 4.955773 4.444164 3.727414 2.977703 14 H 2.106854 3.726183 4.020566 3.135632 4.020294 15 H 1.073935 2.551022 2.977212 3.726151 4.443189 16 H 1.074216 2.977190 2.192338 4.020564 3.371357 11 12 13 14 15 11 H 0.000000 12 H 2.977725 0.000000 13 H 2.553225 1.808497 0.000000 14 H 3.727381 3.047973 2.426424 0.000000 15 H 4.955757 3.761714 4.248091 2.425953 0.000000 16 H 4.444193 2.561388 3.762075 3.048045 1.808597 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 -1.069932 1.206340 0.178445 2 6 0 -1.389758 0.000008 -0.414075 3 6 0 -1.069986 -1.206377 0.178323 4 6 0 1.069964 -1.206390 0.178341 5 6 0 1.389758 -0.000020 -0.414075 6 6 0 1.069953 1.206327 0.178427 7 1 0 -1.275496 2.123967 -0.340246 8 1 0 -1.096151 1.280896 1.249750 9 1 0 -1.567816 0.000125 -1.475637 10 1 0 -1.095910 -1.280492 1.249701 11 1 0 -1.276627 -2.124123 -0.339729 12 1 0 1.095874 -1.280482 1.249721 13 1 0 1.276598 -2.124151 -0.339689 14 1 0 1.567816 0.000078 -1.475637 15 1 0 1.275526 2.123940 -0.340286 16 1 0 1.096187 1.280905 1.249730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587301 2.3802619 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 228.8300035192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000000 -0.000001 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) = -231.602802219 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 0.000053798 -0.000078295 0.000078745 2 6 -0.000006178 0.000056338 -0.000112820 3 6 0.000008879 0.000052632 0.000001277 4 6 -0.000020210 0.000041660 0.000026612 5 6 -0.000125489 0.000011347 -0.000008413 6 6 0.000100744 -0.000060567 0.000037789 7 1 0.000034712 0.000005147 -0.000043135 8 1 -0.000012812 -0.000007488 -0.000012807 9 1 -0.000054458 -0.000018336 0.000021996 10 1 0.000000624 -0.000005392 -0.000002931 11 1 0.000013409 0.000009806 0.000036461 12 1 -0.000000573 -0.000006072 -0.000001906 13 1 0.000029041 0.000015744 0.000023065 14 1 0.000030043 0.000013638 -0.000051925 15 1 -0.000043406 -0.000024254 0.000024984 16 1 -0.000008126 -0.000005907 -0.000016990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125489 RMS 0.000042304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095238 RMS 0.000024691 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20310 0.00583 0.01401 0.01418 0.01764 Eigenvalues --- 0.01983 0.03803 0.04074 0.05261 0.06121 Eigenvalues --- 0.06180 0.06273 0.06422 0.06597 0.07255 Eigenvalues --- 0.07554 0.07850 0.08222 0.08280 0.08682 Eigenvalues --- 0.09749 0.10099 0.11285 0.14974 0.14994 Eigenvalues --- 0.15906 0.19251 0.22053 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34496 Eigenvalues --- 0.34534 0.34598 0.35671 0.38513 0.40349 Eigenvalues --- 0.40707 0.464191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60554 -0.57016 -0.17771 -0.17771 0.17686 R1 A25 A1 D39 D5 1 0.17686 0.11773 0.11773 0.09528 -0.09527 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17686 -0.00003 -0.20310 2 R2 -0.58302 -0.57016 0.00000 0.00583 3 R3 0.00409 -0.00377 0.00000 0.01401 4 R4 0.00301 -0.00193 0.00006 0.01418 5 R5 -0.05313 -0.17771 0.00000 0.01764 6 R6 0.00000 0.02088 0.00000 0.01983 7 R7 0.58290 0.60554 0.00005 0.03803 8 R8 -0.00301 -0.00281 0.00000 0.04074 9 R9 -0.00410 -0.00700 0.00000 0.05261 10 R10 -0.05313 -0.17771 -0.00001 0.06121 11 R11 -0.00301 -0.00281 0.00002 0.06180 12 R12 -0.00410 -0.00700 0.00000 0.06273 13 R13 0.05312 0.17686 0.00000 0.06422 14 R14 0.00000 0.02088 0.00000 0.06597 15 R15 0.00409 -0.00377 0.00000 0.07255 16 R16 0.00301 -0.00193 0.00001 0.07554 17 A1 0.10996 0.11773 0.00000 0.07850 18 A2 -0.04447 -0.04641 -0.00001 0.08222 19 A3 -0.01450 -0.01630 0.00000 0.08280 20 A4 0.04301 -0.01333 0.00000 0.08682 21 A5 0.00019 0.04879 -0.00001 0.09749 22 A6 -0.02090 -0.01601 -0.00002 0.10099 23 A7 -0.00001 -0.02768 0.00011 0.11285 24 A8 -0.00676 0.00992 0.00000 0.14974 25 A9 0.00676 0.01109 0.00000 0.14994 26 A10 -0.10988 -0.08141 0.00000 0.15906 27 A11 0.01450 -0.01596 0.00000 0.19251 28 A12 0.04457 0.05740 0.00008 0.22053 29 A13 -0.00031 -0.05970 0.00000 0.34417 30 A14 -0.04299 0.05143 0.00000 0.34437 31 A15 0.02092 0.00235 0.00000 0.34437 32 A16 -0.10988 -0.08142 0.00001 0.34441 33 A17 -0.00031 -0.05970 0.00000 0.34441 34 A18 -0.04299 0.05143 0.00000 0.34441 35 A19 0.01450 -0.01596 0.00001 0.34496 36 A20 0.04457 0.05740 0.00001 0.34534 37 A21 0.02092 0.00235 0.00000 0.34598 38 A22 -0.00002 -0.02769 -0.00005 0.35671 39 A23 0.00677 0.01109 0.00000 0.38513 40 A24 -0.00676 0.00993 0.00001 0.40349 41 A25 0.10997 0.11773 0.00000 0.40707 42 A26 0.04301 -0.01332 -0.00016 0.46419 43 A27 0.00019 0.04878 0.000001000.00000 44 A28 -0.04447 -0.04641 0.000001000.00000 45 A29 -0.01450 -0.01630 0.000001000.00000 46 A30 -0.02090 -0.01601 0.000001000.00000 47 D1 0.05541 0.02760 0.000001000.00000 48 D2 0.05408 0.04500 0.000001000.00000 49 D3 0.16509 0.07166 0.000001000.00000 50 D4 0.16376 0.08906 0.000001000.00000 51 D5 -0.00565 -0.09527 0.000001000.00000 52 D6 -0.00699 -0.07787 0.000001000.00000 53 D7 0.00000 -0.00002 0.000001000.00000 54 D8 0.01297 -0.00984 0.000001000.00000 55 D9 -0.00326 -0.01675 0.000001000.00000 56 D10 -0.01297 0.00980 0.000001000.00000 57 D11 0.00000 -0.00002 0.000001000.00000 58 D12 -0.01623 -0.00693 0.000001000.00000 59 D13 0.00326 0.01671 0.000001000.00000 60 D14 0.01623 0.00689 0.000001000.00000 61 D15 0.00000 -0.00002 0.000001000.00000 62 D16 0.05557 0.07295 0.000001000.00000 63 D17 -0.00552 -0.05179 0.000001000.00000 64 D18 0.16520 0.03878 0.000001000.00000 65 D19 0.05416 0.05531 0.000001000.00000 66 D20 -0.00693 -0.06943 0.000001000.00000 67 D21 0.16379 0.02114 0.000001000.00000 68 D22 0.00000 -0.00002 0.000001000.00000 69 D23 -0.00322 -0.04740 0.000001000.00000 70 D24 0.01301 -0.05247 0.000001000.00000 71 D25 0.00322 0.04736 0.000001000.00000 72 D26 0.00000 -0.00002 0.000001000.00000 73 D27 0.01623 -0.00508 0.000001000.00000 74 D28 -0.01301 0.05243 0.000001000.00000 75 D29 -0.01623 0.00504 0.000001000.00000 76 D30 0.00000 -0.00002 0.000001000.00000 77 D31 -0.05557 -0.07293 0.000001000.00000 78 D32 -0.05416 -0.05529 0.000001000.00000 79 D33 0.00551 0.05181 0.000001000.00000 80 D34 0.00693 0.06946 0.000001000.00000 81 D35 -0.16520 -0.03877 0.000001000.00000 82 D36 -0.16379 -0.02113 0.000001000.00000 83 D37 -0.05541 -0.02759 0.000001000.00000 84 D38 -0.16509 -0.07165 0.000001000.00000 85 D39 0.00566 0.09528 0.000001000.00000 86 D40 -0.05408 -0.04499 0.000001000.00000 87 D41 -0.16375 -0.08905 0.000001000.00000 88 D42 0.00699 0.07788 0.000001000.00000 RFO step: Lambda0=3.936831999D-09 Lambda=-5.11404493D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036985 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00010 0.00000 -0.00017 -0.00017 2.61053 R2 4.04380 0.00004 0.00000 -0.00061 -0.00061 4.04319 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.02997 0.00002 0.00000 0.00008 0.00008 2.03006 R5 2.61066 -0.00007 0.00000 -0.00020 -0.00020 2.61047 R6 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R7 4.04392 0.00001 0.00000 -0.00060 -0.00060 4.04331 R8 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R10 2.61066 -0.00007 0.00000 -0.00020 -0.00020 2.61046 R11 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61070 -0.00010 0.00000 -0.00017 -0.00017 2.61053 R14 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R15 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 2.02997 0.00002 0.00000 0.00008 0.00008 2.03006 A1 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A2 2.08822 -0.00001 0.00000 -0.00014 -0.00014 2.08808 A3 2.07451 0.00000 0.00000 -0.00017 -0.00017 2.07434 A4 1.76340 0.00004 0.00000 0.00050 0.00050 1.76389 A5 1.59522 0.00000 0.00000 0.00009 0.00009 1.59530 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12352 0.00004 0.00000 0.00009 0.00009 2.12361 A8 2.05012 -0.00002 0.00000 -0.00022 -0.00022 2.04990 A9 2.05024 -0.00002 0.00000 -0.00031 -0.00032 2.04992 A10 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A11 2.07410 0.00001 0.00000 0.00014 0.00014 2.07424 A12 2.08846 -0.00002 0.00000 -0.00032 -0.00032 2.08814 A13 1.59492 0.00000 0.00000 0.00031 0.00031 1.59523 A14 1.76442 0.00000 0.00000 -0.00014 -0.00014 1.76428 A15 2.00148 0.00001 0.00000 0.00005 0.00005 2.00153 A16 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A17 1.59493 0.00000 0.00000 0.00031 0.00031 1.59524 A18 1.76441 0.00000 0.00000 -0.00014 -0.00014 1.76427 A19 2.07409 0.00001 0.00000 0.00014 0.00014 2.07424 A20 2.08846 -0.00002 0.00000 -0.00032 -0.00032 2.08814 A21 2.00148 0.00001 0.00000 0.00005 0.00005 2.00153 A22 2.12352 0.00004 0.00000 0.00009 0.00009 2.12361 A23 2.05024 -0.00002 0.00000 -0.00031 -0.00031 2.04992 A24 2.05012 -0.00002 0.00000 -0.00022 -0.00022 2.04990 A25 1.80441 0.00000 0.00000 0.00012 0.00012 1.80454 A26 1.76340 0.00004 0.00000 0.00049 0.00049 1.76390 A27 1.59521 0.00000 0.00000 0.00009 0.00009 1.59530 A28 2.08821 -0.00001 0.00000 -0.00013 -0.00014 2.08808 A29 2.07451 0.00000 0.00000 -0.00017 -0.00017 2.07434 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13035 -0.00002 0.00000 -0.00032 -0.00032 1.13003 D2 -1.63880 0.00001 0.00000 0.00110 0.00110 -1.63770 D3 3.07137 0.00002 0.00000 0.00032 0.00032 3.07169 D4 0.30223 0.00005 0.00000 0.00174 0.00174 0.30397 D5 -0.60094 -0.00001 0.00000 -0.00045 -0.00045 -0.60139 D6 2.91310 0.00002 0.00000 0.00097 0.00097 2.91407 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 2.17053 0.00000 0.00000 0.00012 0.00012 2.17065 D9 -2.09686 0.00001 0.00000 0.00014 0.00014 -2.09672 D10 -2.17057 0.00000 0.00000 -0.00010 -0.00010 -2.17066 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.01577 0.00001 0.00000 0.00003 0.00003 2.01581 D13 2.09682 -0.00001 0.00000 -0.00011 -0.00011 2.09671 D14 -2.01582 -0.00001 0.00000 0.00000 0.00000 -2.01582 D15 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D16 -1.13032 0.00002 0.00000 0.00031 0.00031 -1.13001 D17 0.60048 0.00002 0.00000 0.00080 0.00080 0.60127 D18 -3.07271 0.00003 0.00000 0.00054 0.00054 -3.07217 D19 1.63880 -0.00001 0.00000 -0.00109 -0.00109 1.63771 D20 -2.91359 -0.00001 0.00000 -0.00060 -0.00060 -2.91419 D21 -0.30359 0.00000 0.00000 -0.00085 -0.00085 -0.30445 D22 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D23 2.09630 0.00001 0.00000 0.00027 0.00027 2.09658 D24 -2.17126 0.00002 0.00000 0.00037 0.00037 -2.17089 D25 -2.09635 -0.00001 0.00000 -0.00024 -0.00024 -2.09659 D26 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D27 2.01560 0.00001 0.00000 0.00012 0.00012 2.01572 D28 2.17122 -0.00002 0.00000 -0.00035 -0.00035 2.17087 D29 -2.01564 -0.00001 0.00000 -0.00009 -0.00009 -2.01573 D30 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D31 1.13034 -0.00002 0.00000 -0.00032 -0.00032 1.13002 D32 -1.63878 0.00001 0.00000 0.00108 0.00108 -1.63770 D33 -0.60046 -0.00002 0.00000 -0.00081 -0.00081 -0.60127 D34 2.91361 0.00001 0.00000 0.00059 0.00059 2.91419 D35 3.07273 -0.00003 0.00000 -0.00056 -0.00056 3.07217 D36 0.30361 0.00000 0.00000 0.00084 0.00084 0.30445 D37 -1.13033 0.00002 0.00000 0.00031 0.00031 -1.13002 D38 -3.07136 -0.00002 0.00000 -0.00033 -0.00033 -3.07169 D39 0.60096 0.00001 0.00000 0.00044 0.00044 0.60139 D40 1.63881 -0.00001 0.00000 -0.00111 -0.00111 1.63770 D41 -0.30221 -0.00005 0.00000 -0.00175 -0.00175 -0.30396 D42 -2.91309 -0.00002 0.00000 -0.00098 -0.00098 -2.91407 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001457 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-2.537234D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 3.3639 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5481 3.3639 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,12) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.385 60.9895 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6461 121.869 112.9146 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.8606 121.6515 113.0371 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0353 98.0288 111.4174 -DE/DX = 0.0 ! ! A5 A(6,1,8) 91.3991 112.0104 112.9205 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6894 116.4789 106.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6689 125.2858 125.2858 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4633 118.9809 115.7286 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4699 115.7286 118.9809 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.384 100.0 60.9891 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8371 113.0371 121.6515 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.66 112.9147 121.869 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3823 112.9205 112.0108 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.0937 111.4174 98.0286 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6765 106.6559 116.4789 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3838 100.0 60.9895 -DE/DX = 0.0 ! ! A17 A(3,4,12) 91.3826 112.9205 112.0104 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.0934 111.4174 98.0288 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.8369 113.0371 121.6515 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.6602 112.9146 121.869 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6765 106.6559 116.4789 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6689 125.2858 125.2858 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4699 115.7286 118.9809 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4633 118.9809 115.7286 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3852 60.9891 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.0356 98.0286 111.4174 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.3989 112.0108 112.9205 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6459 121.869 112.9147 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8607 121.6515 113.0371 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6893 116.4789 106.6559 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7641 98.5797 118.5884 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -93.8961 -80.5974 -60.6124 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9765 179.5641 -122.9156 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 17.3163 0.387 57.8836 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -34.4314 -0.7188 -1.7239 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 166.9084 -179.896 179.0753 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0011 -0.0001 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 124.3621 122.1059 119.5944 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -120.1414 -115.0265 -120.3967 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3644 -122.1059 -119.5944 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -0.0012 0.0001 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 115.4954 122.8677 120.0089 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 120.1391 115.0266 120.3967 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -115.4978 -122.8675 -120.0089 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -0.0012 0.0002 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7625 -118.5878 -98.58 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.4047 1.7245 0.7187 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -176.0535 122.9162 -179.5639 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 93.8964 60.6132 80.597 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -166.9364 -179.0746 179.8957 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -17.3946 -57.8829 -0.3869 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0011 0.0 -0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 120.1094 120.3967 115.0266 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.404 -119.5944 -122.1059 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -120.1118 -120.3967 -115.0265 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -0.0012 0.0 0.0002 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 115.4854 120.0089 122.8677 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 124.4017 119.5944 122.1059 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) -115.4878 -120.0089 -122.8675 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -0.0012 0.0 0.0001 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7635 118.5884 98.5797 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.8954 -60.6124 -80.5974 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -34.4038 -1.7239 -0.7188 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 166.9373 179.0753 -179.896 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.0542 -122.9156 179.5641 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 17.3953 57.8836 0.387 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7631 -98.58 -118.5878 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -175.9758 -179.5639 122.9162 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 34.4322 0.7187 1.7245 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.8971 80.597 60.6132 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -17.3156 -0.3869 -57.8829 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -166.9075 179.8957 -179.0746 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676004 2.705574 0.239197 2 6 0 1.415242 1.549542 0.078817 3 6 0 0.880137 0.423037 -0.515494 4 6 0 -0.668900 -0.163457 0.839457 5 6 0 -0.596739 0.787747 1.838735 6 6 0 -0.872962 2.119091 1.594132 7 1 0 1.102384 3.540345 0.763310 8 1 0 -0.044892 2.968519 -0.512541 9 1 0 2.271020 1.414910 0.717672 10 1 0 0.171549 0.545265 -1.313604 11 1 0 1.462052 -0.478126 -0.566654 12 1 0 -1.415012 -0.055413 0.074173 13 1 0 -0.386153 -1.177894 1.049953 14 1 0 0.001263 0.555498 2.703069 15 1 0 -0.744171 2.841167 2.378579 16 1 0 -1.631827 2.367682 0.875615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381523 0.000000 3 C 2.412717 1.381504 0.000000 4 C 3.224968 2.802960 2.139949 0.000000 5 C 2.802937 2.779516 2.802957 1.381504 0.000000 6 C 2.139885 2.802935 3.224977 2.412717 1.381523 7 H 1.073935 2.128311 3.376735 4.106263 3.408864 8 H 1.074216 2.120187 2.708351 3.467934 3.254044 9 H 2.106853 1.076392 2.106909 3.339042 3.142317 10 H 2.707877 2.119948 1.074252 2.417502 3.253660 11 H 3.376865 2.128441 1.073936 2.572376 3.409831 12 H 3.467367 3.253650 2.417506 1.074252 2.119945 13 H 4.106925 3.409844 2.572372 1.073935 2.128443 14 H 3.338977 3.142317 3.339028 2.106908 1.076392 15 H 2.571428 3.408851 4.106262 3.376733 2.128309 16 H 2.417702 3.254054 3.467966 2.708358 2.120189 6 7 8 9 10 6 C 0.000000 7 H 2.571424 0.000000 8 H 2.417706 1.808597 0.000000 9 H 3.338964 2.425957 3.048045 0.000000 10 H 3.467400 3.761719 2.561388 3.047974 0.000000 11 H 4.106924 4.248091 3.762070 2.426419 1.808497 12 H 2.707871 4.443160 3.371296 4.020296 2.191785 13 H 3.376867 4.955773 4.444164 3.727414 2.977703 14 H 2.106854 3.726183 4.020566 3.135632 4.020294 15 H 1.073935 2.551022 2.977212 3.726151 4.443189 16 H 1.074216 2.977190 2.192338 4.020564 3.371357 11 12 13 14 15 11 H 0.000000 12 H 2.977725 0.000000 13 H 2.553225 1.808497 0.000000 14 H 3.727381 3.047973 2.426424 0.000000 15 H 4.955757 3.761714 4.248091 2.425953 0.000000 16 H 4.444193 2.561388 3.762075 3.048045 1.808597 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 -1.069932 1.206340 0.178445 2 6 0 -1.389758 0.000008 -0.414075 3 6 0 -1.069986 -1.206377 0.178323 4 6 0 1.069964 -1.206390 0.178341 5 6 0 1.389758 -0.000020 -0.414075 6 6 0 1.069953 1.206327 0.178427 7 1 0 -1.275496 2.123967 -0.340246 8 1 0 -1.096151 1.280896 1.249750 9 1 0 -1.567816 0.000125 -1.475637 10 1 0 -1.095910 -1.280492 1.249701 11 1 0 -1.276627 -2.124123 -0.339729 12 1 0 1.095874 -1.280482 1.249721 13 1 0 1.276598 -2.124151 -0.339689 14 1 0 1.567816 0.000078 -1.475637 15 1 0 1.275526 2.123940 -0.340286 16 1 0 1.096187 1.280905 1.249730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587301 2.3802619 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50442 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43023 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25792 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40839 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46687 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63440 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342200 0.439271 -0.105841 -0.020012 -0.033006 0.081099 2 C 0.439271 5.282000 0.439221 -0.032994 -0.086042 -0.033006 3 C -0.105841 0.439221 5.342095 0.081185 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081185 5.342094 0.439221 -0.105841 5 C -0.033006 -0.086042 -0.032994 0.439221 5.282000 0.439272 6 C 0.081099 -0.033006 -0.020012 -0.105841 0.439272 5.342201 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H 0.395205 -0.054283 0.000913 0.000331 -0.000077 -0.016282 9 H -0.043426 0.407739 -0.043416 0.000470 -0.000296 0.000475 10 H 0.000913 -0.054343 0.395203 -0.016304 -0.000075 0.000333 11 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 12 H 0.000333 -0.000075 -0.016304 0.395204 -0.054344 0.000913 13 H 0.000120 0.000416 -0.009486 0.392447 -0.044181 0.003244 14 H 0.000475 -0.000296 0.000470 -0.043416 0.407739 -0.043426 15 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 16 H -0.016282 -0.000077 0.000331 0.000913 -0.054283 0.395205 7 8 9 10 11 12 1 C 0.392445 0.395205 -0.043426 0.000913 0.003244 0.000333 2 C -0.044215 -0.054283 0.407739 -0.054343 -0.044182 -0.000075 3 C 0.003246 0.000913 -0.043416 0.395203 0.392447 -0.016304 4 C 0.000120 0.000331 0.000470 -0.016304 -0.009486 0.395204 5 C 0.000419 -0.000077 -0.000296 -0.000075 0.000416 -0.054344 6 C -0.009506 -0.016282 0.000475 0.000333 0.000120 0.000913 7 H 0.468326 -0.023482 -0.002365 -0.000029 -0.000058 -0.000004 8 H -0.023482 0.477357 0.002370 0.001744 -0.000029 -0.000069 9 H -0.002365 0.002370 0.469636 0.002373 -0.002364 -0.000006 10 H -0.000029 0.001744 0.002373 0.477491 -0.023494 -0.001579 11 H -0.000058 -0.000029 -0.002364 -0.023494 0.468318 0.000227 12 H -0.000004 -0.000069 -0.000006 -0.001579 0.000227 0.477492 13 H -0.000001 -0.000004 -0.000007 0.000227 -0.000080 -0.023494 14 H -0.000007 -0.000006 0.000041 -0.000006 -0.000007 0.002373 15 H -0.000082 0.000227 -0.000007 -0.000004 -0.000001 -0.000029 16 H 0.000227 -0.001577 -0.000006 -0.000069 -0.000004 0.001744 13 14 15 16 1 C 0.000120 0.000475 -0.009506 -0.016282 2 C 0.000416 -0.000296 0.000419 -0.000077 3 C -0.009486 0.000470 0.000120 0.000331 4 C 0.392447 -0.043416 0.003246 0.000913 5 C -0.044181 0.407739 -0.044215 -0.054283 6 C 0.003244 -0.043426 0.392445 0.395205 7 H -0.000001 -0.000007 -0.000082 0.000227 8 H -0.000004 -0.000006 0.000227 -0.001577 9 H -0.000007 0.000041 -0.000007 -0.000006 10 H 0.000227 -0.000006 -0.000004 -0.000069 11 H -0.000080 -0.000007 -0.000001 -0.000004 12 H -0.023494 0.002373 -0.000029 0.001744 13 H 0.468317 -0.002364 -0.000058 -0.000029 14 H -0.002364 0.469636 -0.002365 0.002370 15 H -0.000058 -0.002365 0.468327 -0.023482 16 H -0.000029 0.002370 -0.023482 0.477356 Mulliken charges: 1 1 C -0.427234 2 C -0.219555 3 C -0.427179 4 C -0.427179 5 C -0.219555 6 C -0.427235 7 H 0.214966 8 H 0.217663 9 H 0.208789 10 H 0.217619 11 H 0.214932 12 H 0.217618 13 H 0.214933 14 H 0.208789 15 H 0.214965 16 H 0.217663 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 Electronic spatial extent (au): = 587.7943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8217 YY= -35.7144 ZZ= -36.1432 XY= 0.0001 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1787 ZZ= 2.7499 XY= 0.0001 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2550 XZZ= 0.0000 YZZ= 0.0052 YYZ= -1.4196 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1618 YYYY= -307.7429 ZZZZ= -89.1465 XXXY= 0.0004 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0020 XXYY= -116.4775 XXZZ= -75.9875 YYZZ= -68.2377 XXYZ= 0.0055 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 2.288300035192D+02 E-N=-9.960052209618D+02 KE= 2.312128586020D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RHF|3-21G|C6H10|JRH111|26-Oct-2013| 0||# opt=qst2 freq hf/3-21g geom=connectivity||JakeHooton_OptAndFreq_S econd_QST2_BoatAligned_ForceConstantsNever_NoKeywor ds_HF321G||0,1|C,0 .6760038428,2.7055743639,0.2391966824|C,1.4152416339,1.5495419093,0.07 88169734|C,0.8801374992,0.4230373907,-0.5154937242|C,-0.6688995769,-0. 1634571479,0.8394572173|C,-0.5967387398,0.7877472065,1.8387348491|C,-0 .8729619205,2.1190912268,1.5941322336|H,1.1023843048,3.5403448664,0.76 33099185|H,-0.0448919025,2.9685194811,-0.5125413218|H,2.2710203687,1.4 149100862,0.7176721312|H,0.1715494542,0.545265239,-1.3136040187|H,1.46 20517207,-0.4781262646,-0.5666541514|H,-1.415012365,-0.0554133537,0.07 41734703|H,-0.3861530147,-1.1778944948,1.0499532045|H,0.0012629801,0.5 554981748,2.7030688171|H,-0.7441713765,2.8411665654,2.3785792634|H,-1. 6318267784,2.3676819008,0.8756147453||Version=EM64W-G09RevD.01|State=1 -A|HF=-231.6028022|RMSD=8.559e-009|RMSF=4.230e-005|Dipole=-0.0427022,0 .0110458,-0.0440369|Quadrupole=-1.3340843,1.8450379,-0.5109536,-1.3053 419,2.9488874,1.2142369|PG=C01 [X(C6H10)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 26 18:24:38 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.chk" ---------------------------------------------------------------------- JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKe ywor ds_HF321G ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6760038428,2.7055743639,0.2391966824 C,0,1.4152416339,1.5495419093,0.0788169734 C,0,0.8801374992,0.4230373907,-0.5154937242 C,0,-0.6688995769,-0.1634571479,0.8394572173 C,0,-0.5967387398,0.7877472065,1.8387348491 C,0,-0.8729619205,2.1190912268,1.5941322336 H,0,1.1023843048,3.5403448664,0.7633099185 H,0,-0.0448919025,2.9685194811,-0.5125413218 H,0,2.2710203687,1.4149100862,0.7176721312 H,0,0.1715494542,0.545265239,-1.3136040187 H,0,1.4620517207,-0.4781262646,-0.5666541514 H,0,-1.415012365,-0.0554133537,0.0741734703 H,0,-0.3861530147,-1.1778944948,1.0499532045 H,0,0.0012629801,0.5554981748,2.7030688171 H,0,-0.7441713765,2.8411665654,2.3785792634 H,0,-1.6318267784,2.3676819008,0.8756147453 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.385 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6461 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 118.8606 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0353 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 91.3991 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6894 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6689 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4633 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4699 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.384 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8371 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.66 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.3823 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.0937 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6765 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3838 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 91.3826 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 101.0934 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 118.8369 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.6602 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6765 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6689 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4699 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4633 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3852 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 101.0356 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.3989 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.6459 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 118.8607 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6893 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7641 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -93.8961 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9765 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 17.3163 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -34.4314 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 166.9084 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 124.3621 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -120.1414 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3644 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) -0.0012 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 115.4954 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 120.1391 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) -115.4978 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7625 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 34.4047 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -176.0535 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 93.8964 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -166.9364 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) -17.3946 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0011 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 120.1094 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -124.404 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -120.1118 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) -0.0012 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 115.4854 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) 124.4017 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) -115.4878 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) -0.0012 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7635 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -93.8954 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) -34.4038 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 166.9373 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 176.0542 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 17.3953 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7631 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -175.9758 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 34.4322 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 93.8971 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -17.3156 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -166.9075 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676004 2.705574 0.239197 2 6 0 1.415242 1.549542 0.078817 3 6 0 0.880137 0.423037 -0.515494 4 6 0 -0.668900 -0.163457 0.839457 5 6 0 -0.596739 0.787747 1.838735 6 6 0 -0.872962 2.119091 1.594132 7 1 0 1.102384 3.540345 0.763310 8 1 0 -0.044892 2.968519 -0.512541 9 1 0 2.271020 1.414910 0.717672 10 1 0 0.171549 0.545265 -1.313604 11 1 0 1.462052 -0.478126 -0.566654 12 1 0 -1.415012 -0.055413 0.074173 13 1 0 -0.386153 -1.177894 1.049953 14 1 0 0.001263 0.555498 2.703069 15 1 0 -0.744171 2.841167 2.378579 16 1 0 -1.631827 2.367682 0.875615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381523 0.000000 3 C 2.412717 1.381504 0.000000 4 C 3.224968 2.802960 2.139949 0.000000 5 C 2.802937 2.779516 2.802957 1.381504 0.000000 6 C 2.139885 2.802935 3.224977 2.412717 1.381523 7 H 1.073935 2.128311 3.376735 4.106263 3.408864 8 H 1.074216 2.120187 2.708351 3.467934 3.254044 9 H 2.106853 1.076392 2.106909 3.339042 3.142317 10 H 2.707877 2.119948 1.074252 2.417502 3.253660 11 H 3.376865 2.128441 1.073936 2.572376 3.409831 12 H 3.467367 3.253650 2.417506 1.074252 2.119945 13 H 4.106925 3.409844 2.572372 1.073935 2.128443 14 H 3.338977 3.142317 3.339028 2.106908 1.076392 15 H 2.571428 3.408851 4.106262 3.376733 2.128309 16 H 2.417702 3.254054 3.467966 2.708358 2.120189 6 7 8 9 10 6 C 0.000000 7 H 2.571424 0.000000 8 H 2.417706 1.808597 0.000000 9 H 3.338964 2.425957 3.048045 0.000000 10 H 3.467400 3.761719 2.561388 3.047974 0.000000 11 H 4.106924 4.248091 3.762070 2.426419 1.808497 12 H 2.707871 4.443160 3.371296 4.020296 2.191785 13 H 3.376867 4.955773 4.444164 3.727414 2.977703 14 H 2.106854 3.726183 4.020566 3.135632 4.020294 15 H 1.073935 2.551022 2.977212 3.726151 4.443189 16 H 1.074216 2.977190 2.192338 4.020564 3.371357 11 12 13 14 15 11 H 0.000000 12 H 2.977725 0.000000 13 H 2.553225 1.808497 0.000000 14 H 3.727381 3.047973 2.426424 0.000000 15 H 4.955757 3.761714 4.248091 2.425953 0.000000 16 H 4.444193 2.561388 3.762075 3.048045 1.808597 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 -1.069932 1.206340 0.178445 2 6 0 -1.389758 0.000008 -0.414075 3 6 0 -1.069986 -1.206377 0.178323 4 6 0 1.069964 -1.206390 0.178341 5 6 0 1.389758 -0.000020 -0.414075 6 6 0 1.069953 1.206327 0.178427 7 1 0 -1.275496 2.123967 -0.340246 8 1 0 -1.096151 1.280896 1.249750 9 1 0 -1.567816 0.000125 -1.475637 10 1 0 -1.095910 -1.280492 1.249701 11 1 0 -1.276627 -2.124123 -0.339729 12 1 0 1.095874 -1.280482 1.249721 13 1 0 1.276598 -2.124151 -0.339689 14 1 0 1.567816 0.000078 -1.475637 15 1 0 1.275526 2.123940 -0.340286 16 1 0 1.096187 1.280905 1.249730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587301 2.3802619 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 228.8300035192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\Part e\Part_e_calculations\JakeHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeywords_HF321G.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) = -231.602802219 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.22D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-14 3.76D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50442 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43023 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25792 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40839 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46687 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63440 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342200 0.439272 -0.105841 -0.020012 -0.033006 0.081099 2 C 0.439272 5.282000 0.439221 -0.032994 -0.086042 -0.033006 3 C -0.105841 0.439221 5.342095 0.081185 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081185 5.342094 0.439221 -0.105841 5 C -0.033006 -0.086042 -0.032994 0.439221 5.282000 0.439272 6 C 0.081099 -0.033006 -0.020012 -0.105841 0.439272 5.342201 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H 0.395205 -0.054283 0.000913 0.000331 -0.000077 -0.016282 9 H -0.043426 0.407739 -0.043416 0.000470 -0.000296 0.000475 10 H 0.000913 -0.054343 0.395203 -0.016304 -0.000075 0.000333 11 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 12 H 0.000333 -0.000075 -0.016304 0.395204 -0.054344 0.000913 13 H 0.000120 0.000416 -0.009486 0.392447 -0.044181 0.003244 14 H 0.000475 -0.000296 0.000470 -0.043416 0.407739 -0.043426 15 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 16 H -0.016282 -0.000077 0.000331 0.000913 -0.054283 0.395205 7 8 9 10 11 12 1 C 0.392445 0.395205 -0.043426 0.000913 0.003244 0.000333 2 C -0.044215 -0.054283 0.407739 -0.054343 -0.044182 -0.000075 3 C 0.003246 0.000913 -0.043416 0.395203 0.392447 -0.016304 4 C 0.000120 0.000331 0.000470 -0.016304 -0.009486 0.395204 5 C 0.000419 -0.000077 -0.000296 -0.000075 0.000416 -0.054344 6 C -0.009506 -0.016282 0.000475 0.000333 0.000120 0.000913 7 H 0.468326 -0.023482 -0.002365 -0.000029 -0.000058 -0.000004 8 H -0.023482 0.477357 0.002370 0.001744 -0.000029 -0.000069 9 H -0.002365 0.002370 0.469636 0.002373 -0.002364 -0.000006 10 H -0.000029 0.001744 0.002373 0.477491 -0.023494 -0.001579 11 H -0.000058 -0.000029 -0.002364 -0.023494 0.468318 0.000227 12 H -0.000004 -0.000069 -0.000006 -0.001579 0.000227 0.477492 13 H -0.000001 -0.000004 -0.000007 0.000227 -0.000080 -0.023494 14 H -0.000007 -0.000006 0.000041 -0.000006 -0.000007 0.002373 15 H -0.000082 0.000227 -0.000007 -0.000004 -0.000001 -0.000029 16 H 0.000227 -0.001577 -0.000006 -0.000069 -0.000004 0.001744 13 14 15 16 1 C 0.000120 0.000475 -0.009506 -0.016282 2 C 0.000416 -0.000296 0.000419 -0.000077 3 C -0.009486 0.000470 0.000120 0.000331 4 C 0.392447 -0.043416 0.003246 0.000913 5 C -0.044181 0.407739 -0.044215 -0.054283 6 C 0.003244 -0.043426 0.392445 0.395205 7 H -0.000001 -0.000007 -0.000082 0.000227 8 H -0.000004 -0.000006 0.000227 -0.001577 9 H -0.000007 0.000041 -0.000007 -0.000006 10 H 0.000227 -0.000006 -0.000004 -0.000069 11 H -0.000080 -0.000007 -0.000001 -0.000004 12 H -0.023494 0.002373 -0.000029 0.001744 13 H 0.468317 -0.002364 -0.000058 -0.000029 14 H -0.002364 0.469636 -0.002365 0.002370 15 H -0.000058 -0.002365 0.468327 -0.023482 16 H -0.000029 0.002370 -0.023482 0.477356 Mulliken charges: 1 1 C -0.427234 2 C -0.219555 3 C -0.427179 4 C -0.427179 5 C -0.219555 6 C -0.427235 7 H 0.214966 8 H 0.217663 9 H 0.208789 10 H 0.217619 11 H 0.214932 12 H 0.217618 13 H 0.214933 14 H 0.208789 15 H 0.214965 16 H 0.217663 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 APT charges: 1 1 C 0.064224 2 C -0.168811 3 C 0.064382 4 C 0.064385 5 C -0.168811 6 C 0.064221 7 H 0.004967 8 H 0.003731 9 H 0.022934 10 H 0.003655 11 H 0.004918 12 H 0.003654 13 H 0.004919 14 H 0.022934 15 H 0.004966 16 H 0.003731 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072922 2 C -0.145877 3 C 0.072955 4 C 0.072958 5 C -0.145877 6 C 0.072919 Electronic spatial extent (au): = 587.7943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8217 YY= -35.7144 ZZ= -36.1432 XY= 0.0001 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1787 ZZ= 2.7499 XY= 0.0001 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2550 XZZ= 0.0000 YZZ= 0.0052 YYZ= -1.4196 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1618 YYYY= -307.7429 ZZZZ= -89.1465 XXXY= 0.0004 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0020 XXYY= -116.4775 XXZZ= -75.9875 YYZZ= -68.2377 XXYZ= 0.0055 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 2.288300035192D+02 E-N=-9.960052208586D+02 KE= 2.312128585651D+02 Exact polarizability: 63.747 0.000 74.240 0.000 0.000 50.332 Approx polarizability: 59.553 0.000 74.161 0.000 0.002 47.592 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2308 -1.5389 0.0005 0.0007 0.0008 4.2802 Low frequencies --- 7.9268 155.3833 382.0899 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2424393 1.1554115 0.3269342 Diagonal vibrational hyperpolarizability: 0.0000041 0.0141699 -0.5473705 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 -- -840.2308 155.3833 382.0899 Red. masses -- 8.4472 2.2247 5.3922 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6112 0.0000 0.0604 Raman Activ -- 27.0432 0.1945 42.0998 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 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 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 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 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 15 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 16 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 4 5 6 A A A Frequencies -- 395.2679 442.0234 459.4198 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1914 0.0036 Raman Activ -- 21.0871 18.1850 1.7882 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2110 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 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 9 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 10 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 11 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 12 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 13 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 14 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 15 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 16 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 7 8 9 A A A Frequencies -- 459.8666 494.3169 858.5560 Red. masses -- 1.7178 1.8143 1.4367 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7788 0.0418 0.1418 Raman Activ -- 0.6400 8.2099 5.1447 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.02 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 0.05 0.08 0.02 0.00 -0.04 -0.01 4 6 -0.01 0.09 0.03 -0.05 0.08 0.02 0.00 -0.04 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.02 7 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.37 0.03 0.13 8 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.22 -0.08 -0.01 9 1 0.13 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 10 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.20 0.07 0.00 11 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.39 -0.03 0.13 12 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.20 0.07 0.00 13 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.39 -0.03 0.13 14 1 0.13 0.00 -0.10 0.31 0.00 -0.04 0.23 0.00 0.07 15 1 0.03 0.04 0.28 0.01 0.03 0.25 0.37 0.03 0.13 16 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.22 -0.08 -0.01 10 11 12 A A A Frequencies -- 865.3393 872.1710 886.1064 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7656 71.8093 7.4854 Raman Activ -- 1.1293 6.2376 0.6321 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 0.30 0.06 0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 9 1 0.01 0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 -0.38 -0.12 0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 11 1 -0.28 0.06 -0.05 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 0.38 -0.12 0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 13 1 0.28 0.06 -0.05 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 14 1 -0.01 0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 15 1 -0.30 0.06 0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 16 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 13 14 15 A A A Frequencies -- 981.2129 1085.1640 1105.7645 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6382 Raman Activ -- 0.7754 3.8300 7.1571 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0920 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 -0.27 0.20 0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 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 0.20 -0.23 14 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 15 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 16 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 16 17 18 A A A Frequencies -- 1119.2432 1131.0115 1160.6377 Red. masses -- 1.0766 1.9143 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2039 26.3791 0.1532 Raman Activ -- 0.0001 0.1120 19.3109 Depolar (P) -- 0.7396 0.7500 0.3199 Depolar (U) -- 0.8503 0.8571 0.4847 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 0.25 0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 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 0.00 0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 15 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 16 1 -0.25 0.25 0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 19 20 21 A A A Frequencies -- 1162.5308 1188.1439 1198.1492 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0135 1.0458 IR Inten -- 31.5843 0.0000 0.0002 Raman Activ -- 2.9821 5.4062 6.9301 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2595 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 -0.09 0.02 0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 9 1 -0.46 0.00 0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 -0.09 -0.02 0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 11 1 0.35 -0.07 -0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 12 1 -0.09 0.02 -0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 13 1 0.35 0.07 0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 14 1 -0.46 0.00 -0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 15 1 0.35 -0.07 0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 16 1 -0.09 -0.02 -0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 22 23 24 A A A Frequencies -- 1218.4629 1396.2895 1403.0643 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4089 3.5277 2.1033 Raman Activ -- 3.2365 7.0405 2.6148 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 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 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 -0.19 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 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 15 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 16 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 25 26 27 A A A Frequencies -- 1417.6453 1423.3218 1582.8897 Red. masses -- 1.8756 1.3474 1.3357 Frc consts -- 2.2209 1.6082 1.9718 IR Inten -- 0.1045 0.0000 10.4146 Raman Activ -- 9.9328 8.8688 0.0166 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0950 0.8571 0.8571 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 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 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 0.02 0.20 -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 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 16 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 28 29 30 A A A Frequencies -- 1599.6858 1671.4119 1686.9532 Red. masses -- 1.1986 1.2689 1.4804 Frc consts -- 1.8072 2.0885 2.4822 IR Inten -- 0.0000 0.5768 0.7167 Raman Activ -- 9.3524 3.5417 22.4231 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 -0.01 0.09 0.03 2 6 0.00 0.08 0.00 0.02 0.00 0.03 -0.01 -0.09 -0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.05 -0.01 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.05 -0.01 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.01 -0.09 -0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.01 0.09 0.03 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.05 -0.12 -0.36 8 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.11 -0.42 0.07 9 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.23 -0.01 10 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.07 -0.22 -0.03 11 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.03 0.16 12 1 -0.05 0.26 0.03 -0.04 0.32 0.06 0.07 -0.22 -0.03 13 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.03 0.16 14 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 15 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.05 -0.12 -0.36 16 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.11 -0.42 0.07 31 32 33 A A A Frequencies -- 1687.1580 1747.3208 3301.9251 Red. masses -- 1.2575 2.8504 1.0714 Frc consts -- 2.1089 5.1274 6.8821 IR Inten -- 7.8251 0.0000 0.4905 Raman Activ -- 11.5465 22.2107 20.8956 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 0.04 0.03 0.02 0.12 0.03 0.00 -0.02 0.00 2 6 -0.02 0.03 -0.02 0.00 -0.22 0.00 -0.01 0.00 -0.04 3 6 0.00 -0.08 0.04 -0.02 0.12 -0.03 0.00 0.02 -0.01 4 6 0.00 -0.08 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 5 6 0.02 0.03 -0.02 0.00 0.22 0.00 -0.01 0.00 0.04 6 6 -0.01 0.04 0.03 0.02 -0.12 -0.03 0.00 0.02 0.00 7 1 -0.03 -0.13 -0.25 0.01 0.00 -0.20 -0.04 0.20 -0.12 8 1 0.04 -0.22 0.05 0.01 -0.30 0.07 0.00 0.01 0.17 9 1 0.00 -0.06 -0.03 0.00 0.38 0.00 0.09 0.00 0.54 10 1 0.09 0.40 0.07 -0.02 -0.30 -0.07 0.00 -0.01 0.20 11 1 0.00 0.17 -0.39 -0.01 0.00 0.20 -0.05 -0.22 -0.13 12 1 -0.09 0.40 0.07 -0.02 0.30 0.07 0.00 0.01 -0.20 13 1 0.00 0.17 -0.39 -0.01 0.00 -0.20 -0.05 0.22 0.13 14 1 0.00 -0.06 -0.03 0.00 -0.38 0.00 0.09 0.00 -0.54 15 1 0.03 -0.13 -0.25 0.01 0.00 0.20 -0.04 -0.20 0.12 16 1 -0.04 -0.22 0.05 0.01 0.30 -0.07 0.00 -0.01 -0.17 34 35 36 A A A Frequencies -- 3302.9211 3307.1616 3308.9655 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9344 IR Inten -- 0.0140 27.3917 30.9777 Raman Activ -- 26.9809 77.9648 2.0188 Depolar (P) -- 0.7500 0.6978 0.7500 Depolar (U) -- 0.8571 0.8220 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 -0.04 3 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 -0.05 0.27 -0.16 -0.03 0.15 -0.09 0.03 -0.18 0.10 8 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.36 9 1 0.00 0.00 0.03 0.11 0.00 0.64 0.07 0.00 0.40 10 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 11 1 0.05 0.25 0.15 -0.03 -0.15 -0.09 0.03 0.17 0.10 12 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 13 1 0.05 -0.25 -0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 14 1 0.00 0.00 -0.03 -0.11 0.00 0.64 0.07 0.00 -0.40 15 1 -0.05 -0.27 0.16 0.03 0.15 -0.09 0.03 0.18 -0.10 16 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.36 37 38 39 A A A Frequencies -- 3317.5530 3324.6720 3379.8083 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5047 IR Inten -- 30.9438 1.1425 0.0012 Raman Activ -- 0.3293 361.5446 23.4655 Depolar (P) -- 0.5969 0.0783 0.7500 Depolar (U) -- 0.7476 0.1453 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 0.02 0.36 0.00 0.02 0.36 0.00 0.02 0.30 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.00 -0.02 0.35 0.00 0.03 -0.31 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 -0.07 -0.35 -0.19 12 1 0.00 0.02 -0.37 0.00 -0.02 0.35 0.00 -0.03 0.31 13 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 -0.07 0.35 0.19 14 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 15 1 0.06 0.29 -0.17 0.06 0.27 -0.16 0.07 0.33 -0.18 16 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.02 -0.30 40 41 42 A A A Frequencies -- 3383.9031 3396.8669 3403.6913 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5733 7.6031 IR Inten -- 1.5663 12.5507 40.0640 Raman Activ -- 36.0276 91.9677 97.7907 Depolar (P) -- 0.7500 0.7499 0.6048 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 0.33 -0.19 0.07 -0.31 0.17 -0.06 0.31 -0.17 8 1 0.00 -0.03 -0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 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 -0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 11 1 -0.07 -0.32 -0.18 -0.07 -0.32 -0.18 -0.06 -0.30 -0.16 12 1 0.00 -0.03 0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 13 1 -0.07 0.32 0.18 0.07 -0.32 -0.18 0.06 -0.30 -0.16 14 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 15 1 -0.07 -0.33 0.19 -0.07 -0.31 0.17 0.06 0.31 -0.17 16 1 0.00 0.03 0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 ------------------- - 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 -- 397.96626 480.14653 758.21120 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53491 3.75873 2.38026 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.7 (Joules/Mol) 95.30107 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.74 568.70 635.97 661.00 (Kelvin) 661.64 711.21 1235.27 1245.03 1254.86 1274.91 1411.74 1561.31 1590.95 1610.34 1627.27 1669.90 1672.62 1709.47 1723.87 1753.09 2008.95 2018.69 2039.67 2047.84 2277.42 2301.59 2404.79 2427.15 2427.44 2514.00 4750.73 4752.16 4758.26 4760.86 4773.21 4783.46 4862.78 4868.68 4887.33 4897.15 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.559 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.598 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257901D-56 -56.588547 -130.299945 Total V=0 0.185157D+14 13.267540 30.549640 Vib (Bot) 0.647596D-69 -69.188696 -159.312860 Vib (Bot) 1 0.130290D+01 0.114911 0.264592 Vib (Bot) 2 0.472509D+00 -0.325590 -0.749698 Vib (Bot) 3 0.452482D+00 -0.344399 -0.793008 Vib (Bot) 4 0.390460D+00 -0.408424 -0.940430 Vib (Bot) 5 0.370401D+00 -0.431328 -0.993168 Vib (Bot) 6 0.369905D+00 -0.431910 -0.994510 Vib (Bot) 7 0.334159D+00 -0.476047 -1.096140 Vib (V=0) 0.464934D+01 0.667391 1.536725 Vib (V=0) 1 0.189554D+01 0.277734 0.639506 Vib (V=0) 2 0.118794D+01 0.074795 0.172223 Vib (V=0) 3 0.117434D+01 0.069795 0.160710 Vib (V=0) 4 0.113440D+01 0.054765 0.126101 Vib (V=0) 5 0.112225D+01 0.050090 0.115337 Vib (V=0) 6 0.112196D+01 0.049976 0.115074 Vib (V=0) 7 0.110138D+01 0.041939 0.096567 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053826 -0.000078301 0.000078732 2 6 -0.000006178 0.000056368 -0.000112811 3 6 0.000008859 0.000052608 0.000001288 4 6 -0.000020188 0.000041651 0.000026587 5 6 -0.000125493 0.000011377 -0.000008401 6 6 0.000100733 -0.000060587 0.000037810 7 1 0.000034710 0.000005145 -0.000043136 8 1 -0.000012816 -0.000007490 -0.000012806 9 1 -0.000054459 -0.000018336 0.000021993 10 1 0.000000625 -0.000005392 -0.000002936 11 1 0.000013411 0.000009809 0.000036458 12 1 -0.000000577 -0.000006073 -0.000001906 13 1 0.000029036 0.000015744 0.000023066 14 1 0.000030041 0.000013638 -0.000051927 15 1 -0.000043405 -0.000024256 0.000024981 16 1 -0.000008123 -0.000005906 -0.000016994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125493 RMS 0.000042304 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095256 RMS 0.000024692 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 --- -0.07807 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10158 0.13075 0.13197 Eigenvalues --- 0.14244 0.16300 0.22102 0.38543 0.38607 Eigenvalues --- 0.38959 0.39090 0.39277 0.39611 0.39768 Eigenvalues --- 0.39803 0.39882 0.40186 0.40264 0.48003 Eigenvalues --- 0.48482 0.57758 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.55523 -0.55502 0.15006 0.15006 -0.15005 R10 D42 D6 D20 D34 1 -0.15005 0.11755 -0.11755 -0.11738 0.11738 Angle between quadratic step and forces= 53.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040073 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00010 0.00000 -0.00015 -0.00015 2.61055 R2 4.04380 0.00004 0.00000 0.00019 0.00019 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R5 2.61066 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R6 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R7 4.04392 0.00001 0.00000 0.00006 0.00006 4.04398 R8 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R10 2.61066 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61070 -0.00010 0.00000 -0.00015 -0.00015 2.61055 R14 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 A1 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A2 2.08822 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A3 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A4 1.76340 0.00004 0.00000 0.00066 0.00066 1.76406 A5 1.59522 0.00000 0.00000 -0.00009 -0.00009 1.59512 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12352 0.00004 0.00000 0.00027 0.00027 2.12379 A8 2.05012 -0.00002 0.00000 -0.00023 -0.00023 2.04989 A9 2.05024 -0.00002 0.00000 -0.00034 -0.00034 2.04989 A10 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A11 2.07410 0.00001 0.00000 0.00029 0.00029 2.07439 A12 2.08846 -0.00002 0.00000 -0.00036 -0.00036 2.08810 A13 1.59492 0.00000 0.00000 0.00020 0.00020 1.59512 A14 1.76442 0.00000 0.00000 -0.00036 -0.00036 1.76406 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A17 1.59493 0.00000 0.00000 0.00020 0.00020 1.59512 A18 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A19 2.07409 0.00001 0.00000 0.00029 0.00029 2.07439 A20 2.08846 -0.00002 0.00000 -0.00037 -0.00037 2.08810 A21 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A22 2.12352 0.00004 0.00000 0.00027 0.00027 2.12379 A23 2.05024 -0.00002 0.00000 -0.00034 -0.00034 2.04989 A24 2.05012 -0.00002 0.00000 -0.00023 -0.00023 2.04989 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.76340 0.00004 0.00000 0.00066 0.00066 1.76406 A27 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A28 2.08821 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A29 2.07451 0.00000 0.00000 -0.00013 -0.00013 2.07439 A30 2.00171 0.00000 0.00000 -0.00005 -0.00005 2.00165 D1 1.13035 -0.00002 0.00000 -0.00020 -0.00020 1.13015 D2 -1.63880 0.00001 0.00000 0.00079 0.00079 -1.63801 D3 3.07137 0.00002 0.00000 0.00057 0.00057 3.07194 D4 0.30223 0.00005 0.00000 0.00156 0.00156 0.30379 D5 -0.60094 -0.00001 0.00000 -0.00006 -0.00006 -0.60100 D6 2.91310 0.00002 0.00000 0.00093 0.00093 2.91404 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.17053 0.00000 0.00000 0.00017 0.00017 2.17070 D9 -2.09686 0.00001 0.00000 0.00017 0.00017 -2.09669 D10 -2.17057 0.00000 0.00000 -0.00013 -0.00013 -2.17070 D11 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D12 2.01577 0.00001 0.00000 0.00002 0.00002 2.01580 D13 2.09682 -0.00001 0.00000 -0.00013 -0.00013 2.09669 D14 -2.01582 -0.00001 0.00000 0.00002 0.00002 -2.01580 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 -1.13032 0.00002 0.00000 0.00017 0.00017 -1.13015 D17 0.60048 0.00002 0.00000 0.00052 0.00052 0.60100 D18 -3.07271 0.00003 0.00000 0.00077 0.00077 -3.07194 D19 1.63880 -0.00001 0.00000 -0.00080 -0.00080 1.63800 D20 -2.91359 -0.00001 0.00000 -0.00045 -0.00045 -2.91404 D21 -0.30359 0.00000 0.00000 -0.00020 -0.00020 -0.30379 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 2.09630 0.00001 0.00000 0.00038 0.00038 2.09669 D24 -2.17126 0.00002 0.00000 0.00056 0.00056 -2.17070 D25 -2.09635 -0.00001 0.00000 -0.00034 -0.00034 -2.09669 D26 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D27 2.01560 0.00001 0.00000 0.00020 0.00020 2.01580 D28 2.17122 -0.00002 0.00000 -0.00052 -0.00052 2.17070 D29 -2.01564 -0.00001 0.00000 -0.00016 -0.00016 -2.01580 D30 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D31 1.13034 -0.00002 0.00000 -0.00019 -0.00019 1.13015 D32 -1.63878 0.00001 0.00000 0.00078 0.00078 -1.63800 D33 -0.60046 -0.00002 0.00000 -0.00054 -0.00054 -0.60100 D34 2.91361 0.00001 0.00000 0.00043 0.00043 2.91404 D35 3.07273 -0.00003 0.00000 -0.00078 -0.00078 3.07194 D36 0.30361 0.00000 0.00000 0.00018 0.00018 0.30379 D37 -1.13033 0.00002 0.00000 0.00018 0.00018 -1.13015 D38 -3.07136 -0.00002 0.00000 -0.00059 -0.00059 -3.07194 D39 0.60096 0.00001 0.00000 0.00004 0.00004 0.60100 D40 1.63881 -0.00001 0.00000 -0.00081 -0.00081 1.63801 D41 -0.30221 -0.00005 0.00000 -0.00158 -0.00158 -0.30379 D42 -2.91309 -0.00002 0.00000 -0.00095 -0.00095 -2.91404 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-2.718081D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,12) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R14 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0739 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.385 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6461 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.8606 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0353 -DE/DX = 0.0 ! ! A5 A(6,1,8) 91.3991 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6894 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6689 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4633 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4699 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.384 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8371 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.66 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3823 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.0937 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6765 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3838 -DE/DX = 0.0 ! ! A17 A(3,4,12) 91.3826 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.0934 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.8369 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.6602 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6765 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6689 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4699 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4633 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3852 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.0356 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.3989 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6459 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8607 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6893 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7641 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -93.8961 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9765 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 17.3163 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -34.4314 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 166.9084 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 124.3621 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -120.1414 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3644 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -0.0012 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 115.4954 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 120.1391 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -115.4978 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7625 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.4047 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -176.0535 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 93.8964 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -166.9364 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -17.3946 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0011 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 120.1094 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.404 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -120.1118 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -0.0012 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 115.4854 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 124.4017 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) -115.4878 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -0.0012 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7635 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.8954 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -34.4038 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 166.9373 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.0542 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 17.3953 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7631 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -175.9758 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 34.4322 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.8971 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -17.3156 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -166.9075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RHF|3-21G|C6H10|JRH111|26-Oct-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ja keHooton_OptAndFreq_Second_QST2_BoatAligned_ForceConstantsNever_NoKeyw or ds_HF321G||0,1|C,0.6760038428,2.7055743639,0.2391966824|C,1.4152416 339,1.5495419093,0.0788169734|C,0.8801374992,0.4230373907,-0.515493724 2|C,-0.6688995769,-0.1634571479,0.8394572173|C,-0.5967387398,0.7877472 065,1.8387348491|C,-0.8729619205,2.1190912268,1.5941322336|H,1.1023843 048,3.5403448664,0.7633099185|H,-0.0448919025,2.9685194811,-0.51254132 18|H,2.2710203687,1.4149100862,0.7176721312|H,0.1715494542,0.545265239 ,-1.3136040187|H,1.4620517207,-0.4781262646,-0.5666541514|H,-1.4150123 65,-0.0554133537,0.0741734703|H,-0.3861530147,-1.1778944948,1.04995320 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 26 18:24:46 2013.