Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1108. 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 12-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_pr oper.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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; ---------------------------------- reactant_numbering_QST2_(E)_proper ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.23358 -2.55191 0.88038 C 1.27412 -1.44178 0.17454 C 0.54379 -0.1694 0.52751 C -0.54379 0.1694 -0.52751 C -0.58309 -0.86322 -1.6271 C -1.59513 -1.6707 -1.86369 H 1.76139 -3.43592 0.57695 H 1.8485 -1.40955 -0.73586 H 0.30416 -0.92845 -2.23399 H -2.49646 -1.63578 -1.27951 H -1.56666 -2.39916 -2.65152 H 0.6713 -2.62261 1.79346 H 1.24377 0.65901 0.57486 H 0.08107 -0.26663 1.50379 H -1.51152 0.2295 -0.04114 H -0.32253 1.14695 -0.94457 ------------------------- reactant_numbering_QST2_e ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54379 0.1694 -0.52751 C -0.58309 -0.86322 -1.6271 C -1.53261 -1.76161 -1.78055 C 0.84296 -2.69465 1.0284 C 1.04806 -1.59833 0.32964 C 0.41141 -0.26108 0.61834 H -0.19696 1.11908 -0.92288 H 0.24989 -0.84601 -2.30948 H 1.70009 -1.62629 -0.52701 H -0.14167 -0.30771 1.55033 H 1.17869 0.49911 0.72735 H -1.54041 0.32267 -0.1276 H -1.50566 -2.48484 -2.57323 H -2.37872 -1.81033 -1.1198 H 0.19911 -2.7061 1.88874 H 1.31059 -3.62607 0.77163 Iteration 1 RMS(Cart)= 0.12477296 RMS(Int)= 0.92984585 Iteration 2 RMS(Cart)= 0.06514660 RMS(Int)= 0.91877440 Iteration 3 RMS(Cart)= 0.05711698 RMS(Int)= 0.91190762 Iteration 4 RMS(Cart)= 0.05255704 RMS(Int)= 0.90822693 Iteration 5 RMS(Cart)= 0.04926049 RMS(Int)= 0.90717999 Iteration 6 RMS(Cart)= 0.04340260 RMS(Int)= 0.90849953 Iteration 7 RMS(Cart)= 0.03912483 RMS(Int)= 0.91093382 Iteration 8 RMS(Cart)= 0.03601063 RMS(Int)= 0.91337511 Iteration 9 RMS(Cart)= 0.02550162 RMS(Int)= 0.91536034 Iteration 10 RMS(Cart)= 0.01828344 RMS(Int)= 0.91674144 Iteration 11 RMS(Cart)= 0.00138471 RMS(Int)= 0.91732846 Iteration 12 RMS(Cart)= 0.00066032 RMS(Int)= 0.91755966 Iteration 13 RMS(Cart)= 0.00036007 RMS(Int)= 0.91765588 Iteration 14 RMS(Cart)= 0.00021251 RMS(Int)= 0.91769918 Iteration 15 RMS(Cart)= 0.00013028 RMS(Int)= 0.91772040 Iteration 16 RMS(Cart)= 0.00008109 RMS(Int)= 0.91773164 Iteration 17 RMS(Cart)= 0.00005078 RMS(Int)= 0.91773798 Iteration 18 RMS(Cart)= 0.00003187 RMS(Int)= 0.91774170 Iteration 19 RMS(Cart)= 0.00002003 RMS(Int)= 0.91774396 Iteration 20 RMS(Cart)= 0.00001259 RMS(Int)= 0.91774534 Iteration 21 RMS(Cart)= 0.00000792 RMS(Int)= 0.91774620 Iteration 22 RMS(Cart)= 0.00000498 RMS(Int)= 0.91774674 Iteration 23 RMS(Cart)= 0.00000313 RMS(Int)= 0.91774707 Iteration 24 RMS(Cart)= 0.00000197 RMS(Int)= 0.91774728 Iteration 25 RMS(Cart)= 0.00000124 RMS(Int)= 0.91774741 Iteration 26 RMS(Cart)= 0.00000078 RMS(Int)= 0.91774750 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.91774755 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.91774758 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.91774760 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.91774762 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.91774762 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91774763 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91774763 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91774764 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91774764 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6650 0.1822 0.1778 0.9761 2 7.6313 5.3219 -2.3486 -2.3095 0.9833 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8515 2.6748 -0.1822 -0.1767 0.9699 6 2.0351 2.0351 0.0000 0.0000 7 2.9341 5.0139 2.1190 2.0798 0.9815 8 2.0515 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8515 2.6668 -0.1822 -0.1847 1.0137 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0515 2.0399 -0.0115 -0.0115 1.0000 13 2.4872 2.6661 0.1822 0.1790 0.9824 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.0159 1.4742 0.4638 0.4584 0.9883 18 2.1269 2.0860 -0.1038 -0.0410 0.3948 19 2.1262 2.1055 -0.1035 -0.0207 0.1997 20 1.9093 1.8019 -0.0091 -0.1074 21 1.7979 1.7590 0.0558 -0.0389 -0.6971 22 2.0301 2.0333 -0.0751 0.0032 -0.0431 23 2.1784 2.1921 0.0000 0.0137 24 2.0887 2.0452 -0.0363 -0.0435 1.1966 25 2.0160 2.0459 0.0363 0.0299 0.8222 26 1.9434 1.5749 -0.3759 -0.3686 0.9807 27 1.9194 2.0289 0.1038 0.1095 1.0548 28 1.9192 2.0858 0.1035 0.1666 1.6097 29 1.8910 2.0027 0.0268 0.1117 4.1657 30 1.9096 1.8269 -0.1561 -0.0827 0.5299 31 1.8799 1.9114 0.0751 0.0315 0.4197 32 1.9434 1.4892 -0.4482 -0.4543 1.0134 33 1.9096 1.9283 -0.0584 0.0188 -0.3217 34 1.8910 1.9684 -0.0031 0.0773 35 1.9192 2.0664 0.1035 0.1472 1.4220 36 1.9194 2.0627 0.1038 0.1433 1.3813 37 1.8799 1.9087 0.0751 0.0288 0.3834 38 2.1784 2.1665 0.0000 -0.0118 39 2.0160 2.0570 0.0363 0.0410 1.1293 40 2.0887 2.0596 -0.0363 -0.0291 0.8011 41 1.0159 1.4741 0.4638 0.4583 0.9881 42 1.7979 1.7496 0.0558 -0.0483 -0.8662 43 1.9093 1.8063 -0.0091 -0.1030 44 2.1262 2.1055 -0.1035 -0.0207 0.2002 45 2.1269 2.0867 -0.1038 -0.0403 0.3880 46 2.0301 2.0345 -0.0751 0.0044 -0.0590 47 1.4800 1.6312 0.1327 0.1513 1.1400 48 -1.6433 -1.5126 0.1323 0.1306 0.9870 49 3.1255 -2.8700 -2.7835 -5.9956 2.1539 50 0.0023 0.2693 0.3577 0.2670 0.7463 51 -0.0179 -0.1014 -0.1782 -0.0835 0.4687 52 -3.1411 3.0379 2.9631 6.1790 2.0853 53 0.0000 -0.0005 0.0000 -0.0005 54 -2.0868 -2.0980 -0.0192 -0.0112 0.5829 55 2.0267 2.0783 0.0432 0.0516 1.1959 56 -2.0267 -2.0784 -0.0432 -0.0518 1.1993 57 2.1697 2.1072 -0.0623 -0.0625 1.0023 58 0.0000 0.0003 0.0000 0.0003 59 2.0868 2.0971 0.0192 0.0103 0.5355 60 0.0000 -0.0004 0.0000 -0.0004 61 -2.1697 -2.1073 0.0623 0.0624 1.0005 62 -2.0012 -1.6777 0.3317 0.3235 0.9753 63 2.1857 2.5469 -2.6556 0.3612 -0.1360 64 0.1183 0.1908 -0.0502 0.0725 -1.4432 65 1.1227 1.4662 0.3314 0.3435 1.0366 66 -0.9736 -0.5925 0.4857 0.3812 0.7848 67 -3.0409 -2.9485 3.0910 0.0924 0.0299 68 0.0000 -0.0123 -0.0126 -0.0123 0.9819 69 2.1252 2.0577 -0.0315 -0.0674 2.1426 70 -2.1130 -2.0834 0.0233 0.0296 1.2724 71 2.1130 2.0692 -0.0480 -0.0438 0.9141 72 -2.0450 -2.1439 -0.0669 -0.0989 1.4795 73 0.0000 -0.0019 -0.0121 -0.0019 0.1560 74 -2.1252 -2.1186 -0.0309 0.0066 -0.2135 75 0.0000 -0.0485 -0.0498 -0.0485 0.9742 76 2.0450 2.0936 0.0050 0.0485 77 2.0012 1.7532 -0.2538 -0.2480 0.9773 78 -1.1227 -1.3806 -0.2534 -0.2579 1.0176 79 -0.1183 -0.1805 0.0502 -0.0622 -1.2379 80 3.0409 2.9689 -3.0910 -0.0721 0.0233 81 -2.1857 -2.5511 2.6556 -0.3654 -0.1376 82 0.9736 0.5983 -0.4857 -0.3753 0.7728 83 -1.4800 -1.7401 -0.2606 -0.2601 0.9980 84 0.0179 -0.0184 0.0502 -0.0363 -0.7235 85 -3.1255 2.7561 2.6556 5.8817 2.2148 86 1.6433 1.3937 -0.2603 -0.2495 0.9587 87 3.1411 3.1153 -3.0910 -0.0258 0.0083 88 -0.0023 -0.3933 -0.4857 -0.3910 0.8050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4102 1.3161 1.509 estimate D2E/DX2 ! ! R2 R(1,6) 2.8162 4.0383 1.5526 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.4154 1.509 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.6532 1.5526 3.7953 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0847 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4112 1.509 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0847 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4108 1.3161 1.509 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0847 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 84.4661 58.2042 111.3508 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.5173 121.8646 109.9733 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.638 121.8218 109.9629 estimate D2E/DX2 ! ! A4 A(6,1,7) 103.239 109.3943 108.3475 estimate D2E/DX2 ! ! A5 A(6,1,12) 100.7858 103.0147 109.4098 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.4989 116.3135 107.7098 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.5978 124.8108 124.8108 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.1814 119.6727 115.5089 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2206 115.5089 119.6727 estimate D2E/DX2 ! ! A10 A(2,3,4) 90.2324 111.3508 68.2812 estimate D2E/DX2 ! ! A11 A(2,3,13) 116.2447 109.9733 121.8646 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.5077 109.9629 121.8218 estimate D2E/DX2 ! ! A13 A(4,3,13) 114.7473 108.3475 111.4201 estimate D2E/DX2 ! ! A14 A(4,3,14) 104.6712 109.4098 91.5245 estimate D2E/DX2 ! ! A15 A(13,3,14) 109.5154 107.7098 116.3135 estimate D2E/DX2 ! ! A16 A(3,4,5) 85.3242 111.3508 59.9882 estimate D2E/DX2 ! ! A17 A(3,4,15) 110.4862 109.4098 102.7169 estimate D2E/DX2 ! ! A18 A(3,4,16) 112.7791 108.3475 107.9974 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.3946 109.9629 121.8218 estimate D2E/DX2 ! ! A20 A(5,4,16) 118.186 109.9733 121.8646 estimate D2E/DX2 ! ! A21 A(15,4,16) 109.3591 107.7098 116.3135 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.1337 124.8108 124.8108 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.8599 115.5089 119.6727 estimate D2E/DX2 ! ! A24 A(6,5,9) 118.0049 119.6727 115.5089 estimate D2E/DX2 ! ! A25 A(1,6,5) 84.4608 58.2042 111.3508 estimate D2E/DX2 ! ! A26 A(1,6,10) 100.2451 103.0147 109.4098 estimate D2E/DX2 ! ! A27 A(1,6,11) 103.4941 109.3943 108.3475 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.6346 121.8218 109.9629 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.5574 121.8646 109.9733 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.5673 116.3135 107.7098 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 93.4627 84.7963 100.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -86.6676 -94.1513 -78.9869 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -164.4413 179.0796 -139.889 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 15.4284 0.1319 41.1241 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -5.81 -1.0253 -21.4405 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 174.0597 -179.973 159.5727 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0269 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.207 -119.5674 -121.7621 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 119.0778 116.1199 121.0666 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -119.0862 -116.1199 -121.0666 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7338 124.3127 117.1712 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0186 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.155 119.5674 121.7621 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.025 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.7402 -124.3127 -117.1712 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -96.1231 -114.6599 -76.6483 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 145.9247 125.2291 -179.0796 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 10.9336 6.7806 1.0253 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 84.0072 64.327 102.2994 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -33.9449 -55.784 -0.1319 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -168.936 -174.2326 179.973 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.7069 0.0 -1.4398 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.8992 121.7621 118.1563 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.3699 -121.0666 -118.3997 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.5546 121.0666 115.5706 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.8393 -117.1712 -124.8333 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.1084 0.0 -1.3893 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -121.3845 -121.7621 -125.3001 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -2.7785 0.0 -5.704 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 119.9525 117.1712 117.74 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 100.4482 114.6599 85.5775 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -79.1047 -64.327 -93.3702 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -10.3429 -6.7806 -1.0253 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 170.1043 174.2326 -179.973 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.167 -125.2291 179.0796 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.2802 55.784 0.1319 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -99.6978 -84.7963 -114.6599 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.0566 1.0253 6.7806 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 157.915 -179.0796 125.2291 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 79.8545 94.1513 64.327 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 178.4956 179.973 -174.2326 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.5327 -0.1319 -55.784 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 0.755058 -2.617926 0.466365 2 6 0 1.263008 -1.336840 0.167023 3 6 0 0.963309 -0.146379 0.871631 4 6 0 -0.917040 0.444355 -0.904608 5 6 0 -0.530067 -0.754293 -1.541061 6 6 0 -1.229724 -1.973917 -1.424901 7 1 0 1.227923 -3.490228 0.041202 8 1 0 1.938367 -1.258212 -0.668133 9 1 0 0.359450 -0.737421 -2.147899 10 1 0 -2.113016 -2.044886 -0.808050 11 1 0 -1.109152 -2.731420 -2.184458 12 1 0 0.150857 -2.778367 1.346676 13 1 0 1.759818 0.578557 0.944538 14 1 0 0.440438 -0.203793 1.814529 15 1 0 -1.886045 0.484047 -0.430055 16 1 0 -0.730690 1.376463 -1.416196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410249 0.000000 3 C 2.513197 1.415447 0.000000 4 C 3.748739 3.012251 2.653244 0.000000 5 C 3.025630 2.544019 2.901864 1.411233 0.000000 6 C 2.816202 3.025525 3.663789 2.493294 1.410849 7 H 1.079479 2.157346 3.455569 4.579996 3.616549 8 H 2.129819 1.076930 2.134897 3.332867 2.666291 9 H 3.244562 2.556284 3.135529 2.138175 1.076930 10 H 3.190353 3.584639 3.986155 2.763332 2.169945 11 H 3.242687 3.619594 4.507462 3.429354 2.158316 12 H 1.079697 2.169438 2.795194 4.073649 3.591595 13 H 3.384627 2.126051 1.079479 3.256212 3.632942 14 H 2.782907 2.162103 1.079697 3.107498 3.536229 15 H 4.171478 3.686281 3.195409 1.079697 2.146275 16 H 4.659037 3.720676 3.228441 1.079479 2.143819 6 7 8 9 10 6 C 0.000000 7 H 3.238624 0.000000 8 H 3.334926 2.447403 0.000000 9 H 2.139421 3.622755 2.225738 0.000000 10 H 1.079697 3.737929 4.129423 3.101249 0.000000 11 H 1.079479 3.315309 3.709037 2.476723 1.836727 12 H 3.199184 1.836049 3.092817 4.052286 3.210289 13 H 4.589850 4.201659 2.450776 3.640878 4.995284 14 H 4.051751 3.816474 3.085320 3.999019 4.097276 15 H 2.731678 5.070871 4.209308 3.079808 2.567080 16 H 3.387352 5.444709 3.824261 2.488433 3.739826 11 12 13 14 15 11 H 0.000000 12 H 3.749498 0.000000 13 H 5.383080 3.744250 0.000000 14 H 4.978154 2.632712 1.763440 0.000000 15 H 3.744425 4.236636 3.897531 3.305117 0.000000 16 H 4.196208 5.066873 3.523116 3.782372 1.761740 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 1.483956 1.178671 -0.216234 2 6 0 1.296242 -0.059012 0.433156 3 6 0 1.221854 -1.320790 -0.203924 4 6 0 -1.427751 -1.182355 -0.192638 5 6 0 -1.244992 0.057887 0.455418 6 6 0 -1.329118 1.308987 -0.191239 7 1 0 1.776608 2.042921 0.360570 8 1 0 1.203550 -0.042615 1.505964 9 1 0 -1.020377 0.047116 1.508609 10 1 0 -1.528028 1.368382 -1.250792 11 1 0 -1.535061 2.195593 0.389097 12 1 0 1.678686 1.219280 -1.277449 13 1 0 1.633039 -2.156244 0.342170 14 1 0 1.486778 -1.406254 -1.247120 15 1 0 -1.810461 -1.182652 -1.202231 16 1 0 -1.885887 -1.985847 0.363947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2982103 2.9404755 1.9946535 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3439606712 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= 9.89D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4723486. 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) = -231.525275378 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0041 ********************************************************************** 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 -- -11.18173 -11.17769 -11.17654 -11.17473 -11.17350 Alpha occ. eigenvalues -- -11.17165 -1.06642 -1.03646 -0.91364 -0.89228 Alpha occ. eigenvalues -- -0.76703 -0.73932 -0.64466 -0.62741 -0.59308 Alpha occ. eigenvalues -- -0.58002 -0.52877 -0.51655 -0.50993 -0.48617 Alpha occ. eigenvalues -- -0.45679 -0.30975 -0.24571 Alpha virt. eigenvalues -- 0.06677 0.15609 0.27035 0.28191 0.30167 Alpha virt. eigenvalues -- 0.32769 0.32992 0.33772 0.35435 0.35786 Alpha virt. eigenvalues -- 0.37210 0.39044 0.43182 0.50825 0.55556 Alpha virt. eigenvalues -- 0.56725 0.60729 0.82920 0.86558 0.95757 Alpha virt. eigenvalues -- 0.97674 0.98316 0.99878 1.01500 1.02966 Alpha virt. eigenvalues -- 1.03762 1.08491 1.11271 1.13154 1.17449 Alpha virt. eigenvalues -- 1.22311 1.23645 1.25098 1.29372 1.31595 Alpha virt. eigenvalues -- 1.35774 1.35845 1.36075 1.36549 1.38679 Alpha virt. eigenvalues -- 1.43695 1.44463 1.49296 1.60331 1.60950 Alpha virt. eigenvalues -- 1.78216 1.81231 1.95485 1.96871 2.19731 Alpha virt. eigenvalues -- 2.64194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.230246 0.475970 -0.079777 -0.003193 -0.012459 0.039134 2 C 0.475970 5.329105 0.406211 -0.016019 -0.109525 -0.013773 3 C -0.079777 0.406211 5.252415 0.101419 -0.020113 -0.004169 4 C -0.003193 -0.016019 0.101419 5.245245 0.406897 -0.085717 5 C -0.012459 -0.109525 -0.020113 0.406897 5.316496 0.476064 6 C 0.039134 -0.013773 -0.004169 -0.085717 0.476064 5.243785 7 H 0.387349 -0.046674 0.002161 -0.000013 0.000215 0.000463 8 H -0.042007 0.400645 -0.041776 0.000209 -0.001567 0.000295 9 H 0.000029 -0.000887 0.000461 -0.040848 0.399264 -0.039740 10 H -0.000665 0.000262 0.000079 0.000410 -0.048931 0.391802 11 H 0.000320 0.000066 -0.000019 0.002279 -0.046918 0.387483 12 H 0.390718 -0.047990 0.000313 0.000020 0.000142 -0.000469 13 H 0.002597 -0.051927 0.385414 -0.000938 0.000095 0.000008 14 H -0.000484 -0.050343 0.389509 -0.001248 0.000213 0.000061 15 H 0.000028 0.000273 -0.000607 0.388544 -0.052164 -0.000333 16 H 0.000003 0.000035 -0.000785 0.385142 -0.048307 0.002497 7 8 9 10 11 12 1 C 0.387349 -0.042007 0.000029 -0.000665 0.000320 0.390718 2 C -0.046674 0.400645 -0.000887 0.000262 0.000066 -0.047990 3 C 0.002161 -0.041776 0.000461 0.000079 -0.000019 0.000313 4 C -0.000013 0.000209 -0.040848 0.000410 0.002279 0.000020 5 C 0.000215 -0.001567 0.399264 -0.048931 -0.046918 0.000142 6 C 0.000463 0.000295 -0.039740 0.391802 0.387483 -0.000469 7 H 0.470885 -0.001231 -0.000013 -0.000022 0.000053 -0.023629 8 H -0.001231 0.464211 0.001202 0.000006 -0.000004 0.001908 9 H -0.000013 0.001202 0.458296 0.001837 -0.001274 0.000010 10 H -0.000022 0.000006 0.001837 0.470143 -0.023619 0.000086 11 H 0.000053 -0.000004 -0.001274 -0.023619 0.471530 -0.000018 12 H -0.023629 0.001908 0.000010 0.000086 -0.000018 0.468714 13 H -0.000062 -0.002622 0.000002 0.000000 0.000000 -0.000018 14 H 0.000022 0.002235 0.000011 0.000003 0.000000 0.001535 15 H 0.000000 0.000004 0.002252 0.001744 0.000027 0.000002 16 H 0.000000 -0.000002 -0.002395 -0.000009 -0.000062 0.000000 13 14 15 16 1 C 0.002597 -0.000484 0.000028 0.000003 2 C -0.051927 -0.050343 0.000273 0.000035 3 C 0.385414 0.389509 -0.000607 -0.000785 4 C -0.000938 -0.001248 0.388544 0.385142 5 C 0.000095 0.000213 -0.052164 -0.048307 6 C 0.000008 0.000061 -0.000333 0.002497 7 H -0.000062 0.000022 0.000000 0.000000 8 H -0.002622 0.002235 0.000004 -0.000002 9 H 0.000002 0.000011 0.002252 -0.002395 10 H 0.000000 0.000003 0.001744 -0.000009 11 H 0.000000 0.000000 0.000027 -0.000062 12 H -0.000018 0.001535 0.000002 0.000000 13 H 0.497229 -0.033910 -0.000005 0.000010 14 H -0.033910 0.490759 0.000039 -0.000011 15 H -0.000005 0.000039 0.491807 -0.034199 16 H 0.000010 -0.000011 -0.034199 0.489939 Mulliken charges: 1 1 C -0.387808 2 C -0.275431 3 C -0.390735 4 C -0.382188 5 C -0.259402 6 C -0.397391 7 H 0.210495 8 H 0.218494 9 H 0.221792 10 H 0.206874 11 H 0.210156 12 H 0.208676 13 H 0.204128 14 H 0.201609 15 H 0.202589 16 H 0.208143 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031363 2 C -0.056937 3 C 0.015001 4 C 0.028544 5 C -0.037610 6 C 0.019639 Electronic spatial extent (au): = 676.6829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0492 Y= 0.2683 Z= 0.2027 Tot= 0.3399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4612 YY= -37.5718 ZZ= -36.2302 XY= 0.4540 XZ= 0.1845 YZ= -0.1213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3735 YY= 0.5159 ZZ= 1.8576 XY= 0.4540 XZ= 0.1845 YZ= -0.1213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4292 YYY= 3.2373 ZZZ= -0.3630 XYY= 0.3378 XXY= -2.4967 XXZ= -3.4199 XZZ= 0.3304 YZZ= 0.7155 YYZ= 1.8440 XYZ= 0.2209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -535.4783 YYYY= -334.7151 ZZZZ= -92.9041 XXXY= 7.6456 XXXZ= 1.7743 YYYX= -1.3784 YYYZ= 1.0891 ZZZX= 0.4457 ZZZY= -0.8200 XXYY= -119.4852 XXZZ= -92.4533 YYZZ= -71.8166 XXYZ= -0.0112 YYXZ= -0.3357 ZZXY= 0.0363 N-N= 2.163439606712D+02 E-N=-9.703779697359D+02 KE= 2.305791754548D+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 0.021182766 0.051953965 -0.010016853 2 6 -0.002433470 -0.042235158 0.044765813 3 6 -0.000004501 -0.017134542 -0.007449744 4 6 0.008702129 -0.019461683 -0.004569545 5 6 -0.058173638 -0.025091790 -0.009050709 6 6 0.026343734 0.047803391 -0.005940924 7 1 -0.009246634 0.004360700 -0.005378910 8 1 0.001089931 -0.000958521 0.004042536 9 1 -0.007182324 0.001252018 -0.003876673 10 1 0.004839067 0.001641198 -0.001997220 11 1 0.008692401 -0.002390181 0.011431303 12 1 -0.001038953 0.002579965 -0.006736031 13 1 -0.009561842 0.009457032 -0.016893262 14 1 -0.008773100 -0.003681473 -0.008208042 15 1 0.006964580 -0.006945253 0.009646491 16 1 0.018599854 -0.001149668 0.010231769 ------------------------------------------------------------------- Cartesian Forces: Max 0.058173638 RMS 0.018684718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061914343 RMS 0.011816617 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 --- 0.00628 0.01782 0.01924 0.01943 0.02593 Eigenvalues --- 0.03342 0.03480 0.04245 0.04577 0.05377 Eigenvalues --- 0.05420 0.05478 0.05785 0.06086 0.06955 Eigenvalues --- 0.07386 0.07914 0.07964 0.08109 0.08260 Eigenvalues --- 0.08326 0.10449 0.10745 0.12338 0.15995 Eigenvalues --- 0.16000 0.17442 0.21972 0.36030 0.36031 Eigenvalues --- 0.36031 0.36031 0.36056 0.36057 0.36057 Eigenvalues --- 0.36057 0.36368 0.36368 0.39911 0.41815 Eigenvalues --- 0.43190 0.437721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D26 D30 D14 D11 1 0.23161 0.22549 0.22493 0.22256 0.21919 D15 D27 D12 D23 D28 1 0.21910 0.21881 0.21573 0.21549 0.21215 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05022 -0.05022 0.01413 0.04245 2 R2 -0.64969 0.64969 -0.00033 0.01782 3 R3 0.00317 -0.00317 -0.00150 0.01924 4 R4 0.00263 -0.00263 0.00270 0.01943 5 R5 -0.05043 0.05043 -0.00397 0.02593 6 R6 0.00000 0.00000 -0.00153 0.03342 7 R7 0.58651 -0.58651 0.01412 0.03480 8 R8 -0.00317 0.00317 -0.00038 0.00628 9 R9 -0.00263 0.00263 0.00171 0.04577 10 R10 -0.05008 0.05008 -0.00466 0.05377 11 R11 -0.00263 0.00263 -0.00275 0.05420 12 R12 -0.00317 0.00317 0.00615 0.05478 13 R13 0.05070 -0.05070 0.00829 0.05785 14 R14 0.00000 0.00000 -0.00264 0.06086 15 R15 0.00263 -0.00263 0.00384 0.06955 16 R16 0.00317 -0.00317 0.00359 0.07386 17 A1 0.12405 -0.12405 0.00078 0.07914 18 A2 -0.01653 0.01653 0.00187 0.07964 19 A3 -0.01631 0.01631 -0.00580 0.08109 20 A4 -0.00223 0.00223 0.01063 0.08260 21 A5 0.00641 -0.00641 0.01072 0.08326 22 A6 -0.01386 0.01386 -0.00208 0.10449 23 A7 0.00150 -0.00150 -0.01152 0.10745 24 A8 -0.01077 0.01077 -0.00263 0.12338 25 A9 0.00927 -0.00927 -0.00044 0.15995 26 A10 -0.10137 0.10137 0.00013 0.16000 27 A11 0.03628 -0.03628 0.00206 0.17442 28 A12 0.03830 -0.03830 0.00458 0.21972 29 A13 0.00508 -0.00508 -0.00146 0.36030 30 A14 -0.03666 0.03666 -0.00292 0.36031 31 A15 0.02459 -0.02459 -0.00036 0.36031 32 A16 -0.11978 0.11978 -0.00252 0.36031 33 A17 -0.01131 0.01131 0.00155 0.36056 34 A18 -0.00321 0.00321 -0.00271 0.36057 35 A19 0.03694 -0.03694 -0.00081 0.36057 36 A20 0.03701 -0.03701 -0.00260 0.36057 37 A21 0.02297 -0.02297 -0.00186 0.36368 38 A22 -0.00018 0.00018 -0.00126 0.36368 39 A23 0.01001 -0.01001 -0.00080 0.39911 40 A24 -0.00983 0.00983 -0.00182 0.41815 41 A25 0.12489 -0.12489 0.00409 0.43190 42 A26 0.00622 -0.00622 -0.04611 0.43772 43 A27 -0.00287 0.00287 0.000001000.00000 44 A28 -0.01597 0.01597 0.000001000.00000 45 A29 -0.01640 0.01640 0.000001000.00000 46 A30 -0.01362 0.01362 0.000001000.00000 47 D1 0.02966 -0.02966 0.000001000.00000 48 D2 0.02951 -0.02951 0.000001000.00000 49 D3 0.09598 -0.09598 0.000001000.00000 50 D4 0.09582 -0.09582 0.000001000.00000 51 D5 -0.05029 0.05029 0.000001000.00000 52 D6 -0.05045 0.05045 0.000001000.00000 53 D7 -0.00078 0.00078 0.000001000.00000 54 D8 -0.00357 0.00357 0.000001000.00000 55 D9 0.00985 -0.00985 0.000001000.00000 56 D10 -0.01045 0.01045 0.000001000.00000 57 D11 -0.01325 0.01325 0.000001000.00000 58 D12 0.00017 -0.00017 0.000001000.00000 59 D13 0.00296 -0.00296 0.000001000.00000 60 D14 0.00017 -0.00017 0.000001000.00000 61 D15 0.01359 -0.01359 0.000001000.00000 62 D16 0.08531 -0.08531 0.000001000.00000 63 D17 0.12662 -0.12662 0.000001000.00000 64 D18 -0.01064 0.01064 0.000001000.00000 65 D19 0.08548 -0.08548 0.000001000.00000 66 D20 0.12680 -0.12680 0.000001000.00000 67 D21 -0.01046 0.01046 0.000001000.00000 68 D22 -0.00348 0.00348 0.000001000.00000 69 D23 -0.01071 0.01071 0.000001000.00000 70 D24 0.00847 -0.00847 0.000001000.00000 71 D25 -0.01486 0.01486 0.000001000.00000 72 D26 -0.02209 0.02209 0.000001000.00000 73 D27 -0.00291 0.00291 0.000001000.00000 74 D28 -0.00657 0.00657 0.000001000.00000 75 D29 -0.01380 0.01380 0.000001000.00000 76 D30 0.00538 -0.00538 0.000001000.00000 77 D31 -0.06326 0.06326 0.000001000.00000 78 D32 -0.06337 0.06337 0.000001000.00000 79 D33 0.01086 -0.01086 0.000001000.00000 80 D34 0.01074 -0.01074 0.000001000.00000 81 D35 -0.12734 0.12734 0.000001000.00000 82 D36 -0.12746 0.12746 0.000001000.00000 83 D37 -0.06518 0.06518 0.000001000.00000 84 D38 0.01514 -0.01514 0.000001000.00000 85 D39 -0.13132 0.13132 0.000001000.00000 86 D40 -0.06499 0.06499 0.000001000.00000 87 D41 0.01533 -0.01533 0.000001000.00000 88 D42 -0.13112 0.13112 0.000001000.00000 RFO step: Lambda0=4.672072210D-02 Lambda=-1.58030015D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.099 Iteration 1 RMS(Cart)= 0.03498179 RMS(Int)= 0.00193655 Iteration 2 RMS(Cart)= 0.00265896 RMS(Int)= 0.00017665 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00017665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66498 -0.06191 0.00000 0.00983 0.00983 2.67482 R2 5.32185 0.00433 0.00000 -0.21809 -0.21808 5.10377 R3 2.03992 -0.00546 0.00000 0.00033 0.00033 2.04025 R4 2.04033 -0.00529 0.00000 0.00017 0.00017 2.04050 R5 2.67481 -0.02298 0.00000 -0.01928 -0.01931 2.65549 R6 2.03510 -0.00252 0.00000 -0.00033 -0.00033 2.03477 R7 5.01390 -0.01546 0.00000 0.18352 0.18351 5.19742 R8 2.03992 -0.00185 0.00000 -0.00129 -0.00129 2.03863 R9 2.04033 -0.00272 0.00000 -0.00123 -0.00123 2.03911 R10 2.66684 -0.02359 0.00000 -0.01900 -0.01897 2.64788 R11 2.04033 -0.00227 0.00000 -0.00117 -0.00117 2.03917 R12 2.03992 -0.00263 0.00000 -0.00139 -0.00139 2.03853 R13 2.66612 -0.06121 0.00000 0.01003 0.01001 2.67613 R14 2.03510 -0.00373 0.00000 -0.00049 -0.00049 2.03461 R15 2.04033 -0.00521 0.00000 0.00018 0.00018 2.04051 R16 2.03992 -0.00540 0.00000 0.00033 0.00033 2.04025 A1 1.47421 0.00483 0.00000 0.04504 0.04505 1.51926 A2 2.08597 0.00078 0.00000 -0.00484 -0.00519 2.08078 A3 2.10553 -0.00090 0.00000 -0.00561 -0.00602 2.09951 A4 1.80186 -0.00258 0.00000 -0.00335 -0.00330 1.79856 A5 1.75904 -0.00883 0.00000 -0.00157 -0.00152 1.75753 A6 2.03329 0.00245 0.00000 -0.00415 -0.00433 2.02896 A7 2.19210 0.00267 0.00000 0.00030 0.00022 2.19231 A8 2.04520 -0.00153 0.00000 -0.00352 -0.00349 2.04171 A9 2.04589 -0.00112 0.00000 0.00323 0.00327 2.04915 A10 1.57485 0.00740 0.00000 -0.02904 -0.02908 1.54578 A11 2.02885 0.00209 0.00000 0.01406 0.01371 2.04256 A12 2.08580 -0.00218 0.00000 0.01184 0.01115 2.09695 A13 2.00272 -0.01026 0.00000 -0.00502 -0.00487 1.99784 A14 1.82686 -0.01092 0.00000 -0.01717 -0.01698 1.80988 A15 1.91140 0.00926 0.00000 0.01185 0.01145 1.92286 A16 1.48919 0.01124 0.00000 -0.03353 -0.03350 1.45569 A17 1.92835 -0.01342 0.00000 -0.00987 -0.00974 1.91861 A18 1.96837 -0.01018 0.00000 -0.00757 -0.00740 1.96097 A19 2.06638 -0.00342 0.00000 0.01206 0.01152 2.07790 A20 2.06274 0.00059 0.00000 0.01329 0.01274 2.07548 A21 1.90868 0.01073 0.00000 0.01130 0.01094 1.91962 A22 2.16654 0.00525 0.00000 0.00068 0.00075 2.16730 A23 2.05704 -0.00218 0.00000 0.00307 0.00302 2.06006 A24 2.05957 -0.00313 0.00000 -0.00379 -0.00383 2.05574 A25 1.47412 0.00263 0.00000 0.04476 0.04474 1.51886 A26 1.74961 -0.00802 0.00000 -0.00086 -0.00074 1.74887 A27 1.80631 -0.00143 0.00000 -0.00382 -0.00383 1.80248 A28 2.10547 -0.00142 0.00000 -0.00590 -0.00632 2.09915 A29 2.08667 0.00164 0.00000 -0.00442 -0.00475 2.08192 A30 2.03448 0.00216 0.00000 -0.00406 -0.00424 2.03024 D1 1.63123 -0.01146 0.00000 0.00194 0.00189 1.63313 D2 -1.51263 -0.00309 0.00000 0.00820 0.00815 -1.50449 D3 -2.87004 -0.01171 0.00000 0.02313 0.02308 -2.84697 D4 0.26928 -0.00334 0.00000 0.02939 0.02933 0.29860 D5 -0.10140 -0.00402 0.00000 -0.02256 -0.02250 -0.12390 D6 3.03792 0.00435 0.00000 -0.01630 -0.01625 3.02167 D7 -0.00047 -0.00046 0.00000 -0.00066 -0.00065 -0.00112 D8 -2.09801 0.00052 0.00000 -0.00151 -0.00161 -2.09962 D9 2.07830 0.00178 0.00000 0.00459 0.00462 2.08292 D10 -2.07845 -0.00225 0.00000 -0.00532 -0.00534 -2.08379 D11 2.10720 -0.00127 0.00000 -0.00616 -0.00631 2.10089 D12 0.00032 -0.00001 0.00000 -0.00007 -0.00008 0.00025 D13 2.09710 -0.00057 0.00000 0.00102 0.00113 2.09823 D14 -0.00044 0.00041 0.00000 0.00017 0.00017 -0.00027 D15 -2.10731 0.00167 0.00000 0.00627 0.00640 -2.10092 D16 -1.67766 0.01032 0.00000 0.03647 0.03648 -1.64119 D17 2.54687 0.01738 0.00000 0.05475 0.05493 2.60180 D18 0.19083 0.00162 0.00000 0.00139 0.00119 0.19202 D19 1.46620 0.00194 0.00000 0.03022 0.03021 1.49641 D20 -0.59245 0.00901 0.00000 0.04850 0.04866 -0.54379 D21 -2.94849 -0.00675 0.00000 -0.00486 -0.00508 -2.95357 D22 -0.01234 0.00055 0.00000 -0.00171 -0.00171 -0.01405 D23 2.05773 -0.00032 0.00000 -0.00263 -0.00248 2.05525 D24 -2.08340 -0.00358 0.00000 -0.00066 -0.00068 -2.08408 D25 2.06917 0.00415 0.00000 -0.00252 -0.00254 2.06662 D26 -2.14395 0.00327 0.00000 -0.00344 -0.00332 -2.14727 D27 -0.00189 0.00002 0.00000 -0.00147 -0.00152 -0.00341 D28 -2.11856 0.00231 0.00000 -0.00243 -0.00260 -2.12116 D29 -0.04849 0.00144 0.00000 -0.00335 -0.00338 -0.05187 D30 2.09357 -0.00182 0.00000 -0.00138 -0.00158 2.09199 D31 1.75315 -0.01082 0.00000 -0.02922 -0.02925 1.72390 D32 -1.38064 -0.00193 0.00000 -0.02300 -0.02302 -1.40366 D33 -0.18052 -0.00122 0.00000 -0.00101 -0.00085 -0.18137 D34 2.96888 0.00766 0.00000 0.00521 0.00537 2.97426 D35 -2.55109 -0.01620 0.00000 -0.05437 -0.05456 -2.60565 D36 0.59830 -0.00732 0.00000 -0.04815 -0.04833 0.54997 D37 -1.74005 0.01532 0.00000 -0.01120 -0.01122 -1.75128 D38 -0.01844 0.00755 0.00000 0.01400 0.01390 -0.00454 D39 2.75614 0.01545 0.00000 -0.03173 -0.03170 2.72444 D40 1.39372 0.00643 0.00000 -0.01740 -0.01741 1.37632 D41 3.11534 -0.00135 0.00000 0.00780 0.00772 3.12305 D42 -0.39327 0.00656 0.00000 -0.03793 -0.03788 -0.43115 Item Value Threshold Converged? Maximum Force 0.061914 0.000450 NO RMS Force 0.011817 0.000300 NO Maximum Displacement 0.090172 0.001800 NO RMS Displacement 0.036734 0.001200 NO Predicted change in Energy= 3.793750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712897 -2.607333 0.428553 2 6 0 1.269543 -1.331521 0.171731 3 6 0 1.000064 -0.159756 0.899061 4 6 0 -0.950901 0.451075 -0.940794 5 6 0 -0.531898 -0.743634 -1.541175 6 6 0 -1.191168 -1.987027 -1.383651 7 1 0 1.180206 -3.481919 0.001508 8 1 0 1.955362 -1.255142 -0.654840 9 1 0 0.354680 -0.719411 -2.151596 10 1 0 -2.074016 -2.060686 -0.766314 11 1 0 -1.070942 -2.748087 -2.139950 12 1 0 0.107438 -2.770497 1.307607 13 1 0 1.793332 0.568147 0.967494 14 1 0 0.462596 -0.213309 1.833195 15 1 0 -1.914968 0.484566 -0.457195 16 1 0 -0.759733 1.384274 -1.447032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415453 0.000000 3 C 2.508879 1.405226 0.000000 4 C 3.741282 3.057080 2.750354 0.000000 5 C 2.983742 2.554378 2.939825 1.401196 0.000000 6 C 2.700801 2.983958 3.653928 2.489617 1.416149 7 H 1.079652 2.158974 3.445986 4.571433 3.579019 8 H 2.132107 1.076755 2.127692 3.382205 2.689552 9 H 3.217101 2.570895 3.168003 2.130874 1.076671 10 H 3.081138 3.548379 3.979569 2.756950 2.170982 11 H 3.130352 3.581676 4.497123 3.418630 2.160309 12 H 1.079786 2.170565 2.789204 4.068650 3.554220 13 H 3.397274 2.125166 1.078796 3.344560 3.663452 14 H 2.786937 2.159172 1.079049 3.183457 3.557617 15 H 4.153319 3.719521 3.279023 1.079081 2.143915 16 H 4.649664 3.756847 3.314373 1.078741 2.142140 6 7 8 9 10 6 C 0.000000 7 H 3.126785 0.000000 8 H 3.311717 2.447488 0.000000 9 H 2.141550 3.598444 2.255985 0.000000 10 H 1.079792 3.633100 4.110622 3.101062 0.000000 11 H 1.079656 3.192495 3.686863 2.479529 1.834545 12 H 3.089186 1.833806 3.092300 4.029164 3.092526 13 H 4.578650 4.208574 2.445936 3.668276 4.987307 14 H 4.028537 3.814952 3.082870 4.018252 4.074880 15 H 2.736965 5.052080 4.247953 3.077639 2.568882 16 H 3.399386 5.435206 3.868568 2.482704 3.749462 11 12 13 14 15 11 H 0.000000 12 H 3.643450 0.000000 13 H 5.371935 3.755591 0.000000 14 H 4.956080 2.634690 1.769455 0.000000 15 H 3.740868 4.219015 3.973439 3.374275 0.000000 16 H 4.201595 5.059856 3.607511 3.847889 1.767434 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 1.429185 1.182291 -0.213185 2 6 0 1.302807 -0.071107 0.432207 3 6 0 1.265802 -1.321258 -0.208429 4 6 0 -1.480335 -1.169634 -0.194765 5 6 0 -1.248619 0.049252 0.456370 6 6 0 -1.268419 1.310934 -0.186471 7 1 0 1.720178 2.046089 0.365455 8 1 0 1.225112 -0.061991 1.506116 9 1 0 -1.029142 0.026276 1.510183 10 1 0 -1.467145 1.379149 -1.245624 11 1 0 -1.468575 2.197494 0.396284 12 1 0 1.621718 1.231469 -1.274528 13 1 0 1.669584 -2.162060 0.333615 14 1 0 1.512118 -1.400875 -1.255967 15 1 0 -1.853216 -1.160268 -1.207329 16 1 0 -1.933158 -1.978156 0.357436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3037471 2.9490059 1.9999832 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5491853957 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002574 -0.000505 0.001196 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723579. 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) = -231.526710109 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0040 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 0.007670077 0.041713312 -0.014907574 2 6 -0.000663392 -0.021317741 0.046807539 3 6 0.012276336 -0.030166928 -0.004568103 4 6 0.001764519 -0.025987756 -0.019183982 5 6 -0.053580323 -0.005176387 -0.003985678 6 6 0.027426258 0.032916984 0.003511790 7 1 -0.008270790 0.004762954 -0.004594278 8 1 0.001181703 -0.000829702 0.003715940 9 1 -0.006657410 0.001042522 -0.003716999 10 1 0.004746396 0.001779281 -0.002367869 11 1 0.007934222 -0.001184180 0.010407507 12 1 -0.000386709 0.002702007 -0.006461251 13 1 -0.010053959 0.009980831 -0.017187529 14 1 -0.009094360 -0.003081840 -0.008194248 15 1 0.006703837 -0.006522994 0.009533012 16 1 0.019003594 -0.000630362 0.011191724 ------------------------------------------------------------------- Cartesian Forces: Max 0.053580323 RMS 0.016656903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047755646 RMS 0.010724738 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 --- -0.05755 0.00627 0.01788 0.01924 0.01948 Eigenvalues --- 0.02599 0.03352 0.03528 0.04635 0.05229 Eigenvalues --- 0.05552 0.05632 0.05839 0.06080 0.06940 Eigenvalues --- 0.07380 0.07791 0.07986 0.08085 0.08134 Eigenvalues --- 0.08311 0.10336 0.10706 0.12365 0.15994 Eigenvalues --- 0.15999 0.17458 0.21993 0.36029 0.36030 Eigenvalues --- 0.36031 0.36031 0.36055 0.36056 0.36057 Eigenvalues --- 0.36057 0.36367 0.36368 0.38838 0.39995 Eigenvalues --- 0.41787 0.437621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D39 D35 1 0.64555 -0.58323 0.13512 0.13499 0.13218 D36 D17 D20 A25 A1 1 0.13190 -0.13160 -0.13095 -0.12395 -0.12325 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04995 -0.04995 -0.00494 -0.05755 2 R2 -0.64555 0.64555 -0.00037 0.00627 3 R3 0.00316 -0.00316 -0.00002 0.01788 4 R4 0.00262 -0.00262 -0.00003 0.01924 5 R5 -0.05026 0.05026 0.00244 0.01948 6 R6 0.00001 -0.00001 -0.00207 0.02599 7 R7 0.58323 -0.58323 -0.00050 0.03352 8 R8 -0.00314 0.00314 0.01364 0.03528 9 R9 -0.00259 0.00259 0.00169 0.04635 10 R10 -0.04966 0.04966 -0.00699 0.05229 11 R11 -0.00260 0.00260 0.00080 0.05552 12 R12 -0.00314 0.00314 -0.00104 0.05632 13 R13 0.05032 -0.05032 -0.01037 0.05839 14 R14 0.00001 -0.00001 -0.00139 0.06080 15 R15 0.00262 -0.00262 0.00288 0.06940 16 R16 0.00316 -0.00316 0.00194 0.07380 17 A1 0.12325 -0.12325 0.00054 0.07791 18 A2 -0.01923 0.01923 -0.00079 0.07986 19 A3 -0.01965 0.01965 -0.00823 0.08085 20 A4 0.00216 -0.00216 -0.00045 0.08134 21 A5 0.01092 -0.01092 0.01231 0.08311 22 A6 -0.01680 0.01680 0.00067 0.10336 23 A7 0.00022 -0.00022 -0.01171 0.10706 24 A8 -0.00999 0.00999 -0.00274 0.12365 25 A9 0.00977 -0.00977 -0.00008 0.15994 26 A10 -0.10101 0.10101 -0.00015 0.15999 27 A11 0.03543 -0.03543 0.00176 0.17458 28 A12 0.03509 -0.03509 0.00400 0.21993 29 A13 0.00140 -0.00140 -0.00408 0.36029 30 A14 -0.03967 0.03967 -0.00129 0.36030 31 A15 0.02631 -0.02631 -0.00003 0.36031 32 A16 -0.11881 0.11881 -0.00037 0.36031 33 A17 -0.01464 0.01464 -0.00220 0.36055 34 A18 -0.00644 0.00644 -0.00320 0.36056 35 A19 0.03455 -0.03455 0.00000 0.36057 36 A20 0.03458 -0.03458 -0.00055 0.36057 37 A21 0.02489 -0.02489 -0.00184 0.36367 38 A22 -0.00036 0.00036 -0.00091 0.36368 39 A23 0.01004 -0.01004 0.00264 0.38838 40 A24 -0.00968 0.00968 0.00200 0.39995 41 A25 0.12395 -0.12395 -0.00255 0.41787 42 A26 0.01122 -0.01122 -0.04138 0.43762 43 A27 0.00137 -0.00137 0.000001000.00000 44 A28 -0.01933 0.01933 0.000001000.00000 45 A29 -0.01907 0.01907 0.000001000.00000 46 A30 -0.01662 0.01662 0.000001000.00000 47 D1 0.02898 -0.02898 0.000001000.00000 48 D2 0.02958 -0.02958 0.000001000.00000 49 D3 0.09927 -0.09927 0.000001000.00000 50 D4 0.09987 -0.09987 0.000001000.00000 51 D5 -0.05462 0.05462 0.000001000.00000 52 D6 -0.05401 0.05401 0.000001000.00000 53 D7 -0.00070 0.00070 0.000001000.00000 54 D8 -0.00361 0.00361 0.000001000.00000 55 D9 0.00969 -0.00969 0.000001000.00000 56 D10 -0.01026 0.01026 0.000001000.00000 57 D11 -0.01317 0.01317 0.000001000.00000 58 D12 0.00013 -0.00013 0.000001000.00000 59 D13 0.00308 -0.00308 0.000001000.00000 60 D14 0.00017 -0.00017 0.000001000.00000 61 D15 0.01347 -0.01347 0.000001000.00000 62 D16 0.08488 -0.08488 0.000001000.00000 63 D17 0.13160 -0.13160 0.000001000.00000 64 D18 -0.01679 0.01679 0.000001000.00000 65 D19 0.08423 -0.08423 0.000001000.00000 66 D20 0.13095 -0.13095 0.000001000.00000 67 D21 -0.01743 0.01743 0.000001000.00000 68 D22 -0.00342 0.00342 0.000001000.00000 69 D23 -0.00912 0.00912 0.000001000.00000 70 D24 0.00782 -0.00782 0.000001000.00000 71 D25 -0.01461 0.01461 0.000001000.00000 72 D26 -0.02031 0.02031 0.000001000.00000 73 D27 -0.00337 0.00337 0.000001000.00000 74 D28 -0.00803 0.00803 0.000001000.00000 75 D29 -0.01374 0.01374 0.000001000.00000 76 D30 0.00320 -0.00320 0.000001000.00000 77 D31 -0.06296 0.06296 0.000001000.00000 78 D32 -0.06268 0.06268 0.000001000.00000 79 D33 0.01648 -0.01648 0.000001000.00000 80 D34 0.01676 -0.01676 0.000001000.00000 81 D35 -0.13218 0.13218 0.000001000.00000 82 D36 -0.13190 0.13190 0.000001000.00000 83 D37 -0.06503 0.06503 0.000001000.00000 84 D38 0.01933 -0.01933 0.000001000.00000 85 D39 -0.13499 0.13499 0.000001000.00000 86 D40 -0.06516 0.06516 0.000001000.00000 87 D41 0.01919 -0.01919 0.000001000.00000 88 D42 -0.13512 0.13512 0.000001000.00000 RFO step: Lambda0=4.214780456D-04 Lambda=-1.40271524D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05251938 RMS(Int)= 0.00174399 Iteration 2 RMS(Cart)= 0.00200894 RMS(Int)= 0.00077207 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00077206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67482 -0.04776 0.00000 -0.05385 -0.05376 2.62106 R2 5.10377 -0.00512 0.00000 0.02554 0.02558 5.12936 R3 2.04025 -0.00562 0.00000 -0.00781 -0.00781 2.03244 R4 2.04050 -0.00545 0.00000 -0.00754 -0.00754 2.03296 R5 2.65549 -0.03417 0.00000 -0.03799 -0.03811 2.61738 R6 2.03477 -0.00216 0.00000 -0.00280 -0.00280 2.03197 R7 5.19742 -0.00453 0.00000 -0.12294 -0.12299 5.07443 R8 2.03863 -0.00175 0.00000 -0.00209 -0.00209 2.03654 R9 2.03911 -0.00241 0.00000 -0.00298 -0.00298 2.03613 R10 2.64788 -0.03460 0.00000 -0.03601 -0.03589 2.61199 R11 2.03917 -0.00192 0.00000 -0.00231 -0.00231 2.03685 R12 2.03853 -0.00243 0.00000 -0.00299 -0.00299 2.03554 R13 2.67613 -0.04718 0.00000 -0.05358 -0.05367 2.62247 R14 2.03461 -0.00335 0.00000 -0.00438 -0.00438 2.03023 R15 2.04051 -0.00536 0.00000 -0.00741 -0.00741 2.03310 R16 2.04025 -0.00557 0.00000 -0.00774 -0.00774 2.03251 A1 1.51926 0.00741 0.00000 0.03216 0.03249 1.55175 A2 2.08078 0.00032 0.00000 0.00700 0.00702 2.08779 A3 2.09951 -0.00106 0.00000 -0.00055 -0.00014 2.09937 A4 1.79856 -0.00363 0.00000 -0.03139 -0.03148 1.76707 A5 1.75753 -0.00863 0.00000 -0.03760 -0.03811 1.71942 A6 2.02896 0.00263 0.00000 0.00849 0.00736 2.03632 A7 2.19231 0.00207 0.00000 -0.00320 -0.00344 2.18887 A8 2.04171 -0.00104 0.00000 0.00254 0.00174 2.04345 A9 2.04915 -0.00106 0.00000 0.00044 -0.00038 2.04877 A10 1.54578 0.00488 0.00000 0.05028 0.05029 1.59607 A11 2.04256 0.00263 0.00000 0.01912 0.02031 2.06287 A12 2.09695 -0.00169 0.00000 -0.01146 -0.01081 2.08614 A13 1.99784 -0.00897 0.00000 -0.06321 -0.06407 1.93377 A14 1.80988 -0.01121 0.00000 -0.04859 -0.04886 1.76102 A15 1.92286 0.00873 0.00000 0.03111 0.02842 1.95128 A16 1.45569 0.00785 0.00000 0.06596 0.06657 1.52226 A17 1.91861 -0.01297 0.00000 -0.05945 -0.06052 1.85809 A18 1.96097 -0.00889 0.00000 -0.06060 -0.06183 1.89914 A19 2.07790 -0.00271 0.00000 -0.00333 -0.00215 2.07575 A20 2.07548 0.00132 0.00000 0.00875 0.01013 2.08561 A21 1.91962 0.00993 0.00000 0.03031 0.02706 1.94668 A22 2.16730 0.00468 0.00000 0.00713 0.00624 2.17353 A23 2.06006 -0.00212 0.00000 -0.00413 -0.00450 2.05556 A24 2.05574 -0.00266 0.00000 -0.00374 -0.00412 2.05163 A25 1.51886 0.00535 0.00000 0.02699 0.02700 1.54586 A26 1.74887 -0.00759 0.00000 -0.02872 -0.02885 1.72001 A27 1.80248 -0.00274 0.00000 -0.03476 -0.03491 1.76758 A28 2.09915 -0.00172 0.00000 -0.00494 -0.00499 2.09416 A29 2.08192 0.00129 0.00000 0.01082 0.01122 2.09314 A30 2.03024 0.00234 0.00000 0.00860 0.00761 2.03785 D1 1.63313 -0.01027 0.00000 -0.07766 -0.07812 1.55501 D2 -1.50449 -0.00184 0.00000 -0.01022 -0.01059 -1.51508 D3 -2.84697 -0.01025 0.00000 -0.09507 -0.09520 -2.94217 D4 0.29860 -0.00182 0.00000 -0.02763 -0.02768 0.27092 D5 -0.12390 -0.00454 0.00000 -0.05282 -0.05296 -0.17686 D6 3.02167 0.00390 0.00000 0.01461 0.01457 3.03623 D7 -0.00112 -0.00062 0.00000 -0.00530 -0.00561 -0.00673 D8 -2.09962 0.00052 0.00000 -0.00380 -0.00361 -2.10323 D9 2.08292 0.00181 0.00000 0.00981 0.00927 2.09219 D10 -2.08379 -0.00245 0.00000 -0.01789 -0.01763 -2.10142 D11 2.10089 -0.00131 0.00000 -0.01639 -0.01563 2.08527 D12 0.00025 -0.00003 0.00000 -0.00278 -0.00274 -0.00250 D13 2.09823 -0.00073 0.00000 -0.00169 -0.00228 2.09596 D14 -0.00027 0.00040 0.00000 -0.00019 -0.00027 -0.00054 D15 -2.10092 0.00169 0.00000 0.01342 0.01261 -2.08831 D16 -1.64119 0.01171 0.00000 0.07579 0.07586 -1.56532 D17 2.60180 0.01864 0.00000 0.11570 0.11564 2.71744 D18 0.19202 0.00134 0.00000 0.04766 0.04727 0.23929 D19 1.49641 0.00324 0.00000 0.00810 0.00816 1.50458 D20 -0.54379 0.01018 0.00000 0.04801 0.04794 -0.49585 D21 -2.95357 -0.00712 0.00000 -0.02003 -0.02043 -2.97400 D22 -0.01405 0.00048 0.00000 -0.00530 -0.00513 -0.01917 D23 2.05525 -0.00052 0.00000 0.01032 0.00926 2.06450 D24 -2.08408 -0.00332 0.00000 -0.03593 -0.03437 -2.11845 D25 2.06662 0.00388 0.00000 0.02738 0.02618 2.09280 D26 -2.14727 0.00288 0.00000 0.04300 0.04056 -2.10671 D27 -0.00341 0.00008 0.00000 -0.00325 -0.00307 -0.00648 D28 -2.12116 0.00222 0.00000 -0.00131 -0.00041 -2.12158 D29 -0.05187 0.00122 0.00000 0.01431 0.01397 -0.03790 D30 2.09199 -0.00158 0.00000 -0.03194 -0.02966 2.06233 D31 1.72390 -0.01185 0.00000 -0.07836 -0.07860 1.64530 D32 -1.40366 -0.00309 0.00000 -0.01502 -0.01521 -1.41887 D33 -0.18137 -0.00110 0.00000 -0.04613 -0.04599 -0.22736 D34 2.97426 0.00766 0.00000 0.01722 0.01741 2.99166 D35 -2.60565 -0.01760 0.00000 -0.11079 -0.11084 -2.71649 D36 0.54997 -0.00885 0.00000 -0.04744 -0.04745 0.50253 D37 -1.75128 0.01337 0.00000 0.10612 0.10627 -1.64501 D38 -0.00454 0.00761 0.00000 0.08833 0.08829 0.08374 D39 2.72444 0.01340 0.00000 0.12996 0.13003 2.85447 D40 1.37632 0.00464 0.00000 0.04291 0.04300 1.41932 D41 3.12305 -0.00112 0.00000 0.02512 0.02502 -3.13511 D42 -0.43115 0.00467 0.00000 0.06675 0.06676 -0.36439 Item Value Threshold Converged? Maximum Force 0.047756 0.000450 NO RMS Force 0.010725 0.000300 NO Maximum Displacement 0.148778 0.001800 NO RMS Displacement 0.052665 0.001200 NO Predicted change in Energy=-2.197123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718840 -2.583356 0.434931 2 6 0 1.300138 -1.345437 0.203782 3 6 0 0.985905 -0.173797 0.872294 4 6 0 -0.922618 0.418077 -0.921558 5 6 0 -0.568711 -0.743926 -1.581096 6 6 0 -1.187823 -1.972320 -1.397801 7 1 0 1.154172 -3.464839 -0.001207 8 1 0 2.007705 -1.279905 -0.603232 9 1 0 0.287320 -0.710743 -2.229436 10 1 0 -2.051888 -2.049346 -0.761441 11 1 0 -1.045829 -2.757690 -2.118811 12 1 0 0.079055 -2.731690 1.286991 13 1 0 1.729418 0.605364 0.911123 14 1 0 0.406016 -0.219082 1.779280 15 1 0 -1.853469 0.446821 -0.378911 16 1 0 -0.695740 1.371609 -1.368302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387005 0.000000 3 C 2.463450 1.385060 0.000000 4 C 3.680088 3.052379 2.685271 0.000000 5 C 3.017557 2.653338 2.959899 1.382206 0.000000 6 C 2.714339 3.024567 3.621203 2.451762 1.387749 7 H 1.075520 2.134289 3.409145 4.498571 3.587163 8 H 2.106642 1.075275 2.108251 3.401656 2.807384 9 H 3.285079 2.710938 3.224447 2.109201 1.074353 10 H 3.064866 3.558542 3.926189 2.718284 2.139105 11 H 3.109026 3.590607 4.444227 3.396188 2.138229 12 H 1.075794 2.141514 2.745390 3.975182 3.549187 13 H 3.378752 2.119018 1.077688 3.229101 3.648718 14 H 2.737686 2.133149 1.077472 3.076649 3.538034 15 H 4.057227 3.673821 3.164290 1.077857 2.124555 16 H 4.571043 3.719855 3.199450 1.077161 2.130002 6 7 8 9 10 6 C 0.000000 7 H 3.108542 0.000000 8 H 3.364845 2.421753 0.000000 9 H 2.111692 3.647119 2.434791 0.000000 10 H 1.075869 3.586139 4.134895 3.069000 0.000000 11 H 1.075557 3.134376 3.715494 2.445305 1.832036 12 H 3.064267 1.831075 3.065992 4.061140 3.033576 13 H 4.526134 4.210678 2.434123 3.697959 4.913577 14 H 3.963334 3.776878 3.060574 4.040498 3.980757 15 H 2.708037 4.948702 4.235631 3.057348 2.533091 16 H 3.380071 5.355591 3.863221 2.458485 3.729659 11 12 13 14 15 11 H 0.000000 12 H 3.586854 0.000000 13 H 5.309673 3.741779 0.000000 14 H 4.873141 2.581173 1.784601 0.000000 15 H 3.734759 4.075883 3.811353 3.194760 0.000000 16 H 4.211524 4.948530 3.415304 3.694785 1.781702 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 1.408189 1.181520 -0.214863 2 6 0 1.348918 -0.045065 0.429929 3 6 0 1.267665 -1.277848 -0.196199 4 6 0 -1.415754 -1.178136 -0.194377 5 6 0 -1.303026 0.037667 0.453396 6 6 0 -1.304481 1.271072 -0.182652 7 1 0 1.653914 2.065655 0.346090 8 1 0 1.299450 -0.031613 1.503981 9 1 0 -1.134639 0.025926 1.514406 10 1 0 -1.475207 1.328907 -1.243313 11 1 0 -1.478556 2.167596 0.385474 12 1 0 1.556485 1.228247 -1.279361 13 1 0 1.618718 -2.144870 0.339006 14 1 0 1.468090 -1.351270 -1.252317 15 1 0 -1.722603 -1.192025 -1.227540 16 1 0 -1.794713 -2.031821 0.342174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027033 2.9492247 2.0195426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0551122435 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= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.001435 0.000914 -0.009651 Ang= 1.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723582. 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) = -231.550185944 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 0.004333435 0.024662157 -0.010414550 2 6 0.000745560 -0.020071877 0.021303142 3 6 0.000864621 -0.006251005 0.001377331 4 6 0.001594274 -0.005424265 -0.002067151 5 6 -0.028570878 -0.012798871 -0.006307578 6 6 0.017712245 0.019612801 0.002607965 7 1 -0.006459858 0.001984293 -0.003929701 8 1 0.002311227 -0.000526356 0.001969739 9 1 -0.003468476 0.001208491 -0.004413257 10 1 0.002336991 -0.000518439 -0.000334155 11 1 0.006004396 -0.002091089 0.007584981 12 1 -0.002054884 0.000888750 -0.004119502 13 1 -0.008963279 0.006517259 -0.013479687 14 1 -0.006908653 -0.001088519 -0.006249331 15 1 0.005935399 -0.004413304 0.007744515 16 1 0.014587881 -0.001690026 0.008727239 ------------------------------------------------------------------- Cartesian Forces: Max 0.028570878 RMS 0.009600471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025687819 RMS 0.006200564 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 Eigenvalues --- -0.06379 -0.00571 0.00608 0.01795 0.01935 Eigenvalues --- 0.02034 0.03399 0.04733 0.04872 0.05027 Eigenvalues --- 0.05558 0.05714 0.05996 0.06301 0.06872 Eigenvalues --- 0.07297 0.07752 0.07817 0.07944 0.08119 Eigenvalues --- 0.08212 0.10031 0.10582 0.12645 0.15950 Eigenvalues --- 0.15958 0.17614 0.22061 0.36028 0.36031 Eigenvalues --- 0.36031 0.36038 0.36048 0.36057 0.36057 Eigenvalues --- 0.36065 0.36368 0.36385 0.39618 0.40136 Eigenvalues --- 0.41813 0.449341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A16 D39 R1 1 0.64074 -0.58218 0.12810 0.12305 -0.12153 R13 D42 A25 A1 R5 1 -0.12048 0.11931 -0.11846 -0.11836 0.11444 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05045 -0.12153 0.00584 -0.06379 2 R2 -0.64546 0.64074 -0.03442 -0.00571 3 R3 0.00323 -0.00031 0.00157 0.00608 4 R4 0.00268 -0.00047 -0.00021 0.01795 5 R5 -0.04929 0.11444 0.00004 0.01935 6 R6 0.00003 -0.00356 0.00312 0.02034 7 R7 0.58379 -0.58218 0.00021 0.03399 8 R8 -0.00313 0.00412 -0.00525 0.04733 9 R9 -0.00257 0.00112 0.01542 0.04872 10 R10 -0.04957 0.11223 -0.00717 0.05027 11 R11 -0.00258 0.00086 0.00082 0.05558 12 R12 -0.00312 0.00318 -0.00059 0.05714 13 R13 0.05041 -0.12048 -0.00355 0.05996 14 R14 0.00005 -0.00405 -0.00155 0.06301 15 R15 0.00268 -0.00067 0.00167 0.06872 16 R16 0.00323 -0.00005 0.00346 0.07297 17 A1 0.12417 -0.11836 0.00086 0.07752 18 A2 -0.01721 0.01558 0.01020 0.07817 19 A3 -0.01727 0.01565 -0.00278 0.07944 20 A4 -0.00069 0.01725 0.00712 0.08119 21 A5 0.01052 0.00179 0.00335 0.08212 22 A6 -0.01506 0.00577 -0.00187 0.10031 23 A7 0.00096 0.00895 -0.00972 0.10582 24 A8 -0.01008 0.00030 -0.00187 0.12645 25 A9 0.00914 -0.00914 -0.00028 0.15950 26 A10 -0.10154 0.10544 -0.00006 0.15958 27 A11 0.03135 -0.03318 -0.00220 0.17614 28 A12 0.03313 -0.03449 0.00292 0.22061 29 A13 0.00488 -0.01667 -0.00268 0.36028 30 A14 -0.03959 0.04227 0.00010 0.36031 31 A15 0.02235 -0.01633 0.00001 0.36031 32 A16 -0.12118 0.12810 -0.00247 0.36038 33 A17 -0.01276 0.01325 -0.00315 0.36048 34 A18 -0.00252 -0.01074 0.00017 0.36057 35 A19 0.03164 -0.03300 -0.00002 0.36057 36 A20 0.03171 -0.03368 -0.00262 0.36065 37 A21 0.02152 -0.01514 0.00001 0.36368 38 A22 -0.00081 0.00838 -0.00023 0.36385 39 A23 0.01000 -0.00858 0.01172 0.39618 40 A24 -0.00917 -0.00001 0.00832 0.40136 41 A25 0.12415 -0.11846 -0.00258 0.41813 42 A26 0.01086 -0.00273 -0.03567 0.44934 43 A27 -0.00096 0.01925 0.000001000.00000 44 A28 -0.01719 0.01589 0.000001000.00000 45 A29 -0.01666 0.01546 0.000001000.00000 46 A30 -0.01498 0.00604 0.000001000.00000 47 D1 0.03133 -0.04058 0.000001000.00000 48 D2 0.03056 -0.04196 0.000001000.00000 49 D3 0.10048 -0.08741 0.000001000.00000 50 D4 0.09972 -0.08878 0.000001000.00000 51 D5 -0.05266 0.02581 0.000001000.00000 52 D6 -0.05342 0.02444 0.000001000.00000 53 D7 -0.00030 0.00042 0.000001000.00000 54 D8 -0.00330 0.00336 0.000001000.00000 55 D9 0.00942 -0.00769 0.000001000.00000 56 D10 -0.00976 0.00874 0.000001000.00000 57 D11 -0.01276 0.01168 0.000001000.00000 58 D12 -0.00004 0.00063 0.000001000.00000 59 D13 0.00308 -0.00284 0.000001000.00000 60 D14 0.00008 0.00010 0.000001000.00000 61 D15 0.01280 -0.01095 0.000001000.00000 62 D16 0.08441 -0.07248 0.000001000.00000 63 D17 0.13120 -0.10734 0.000001000.00000 64 D18 -0.01593 0.03305 0.000001000.00000 65 D19 0.08447 -0.07075 0.000001000.00000 66 D20 0.13125 -0.10562 0.000001000.00000 67 D21 -0.01588 0.03478 0.000001000.00000 68 D22 -0.00334 0.00016 0.000001000.00000 69 D23 -0.00936 0.00696 0.000001000.00000 70 D24 0.00758 -0.00931 0.000001000.00000 71 D25 -0.01412 0.00768 0.000001000.00000 72 D26 -0.02014 0.01448 0.000001000.00000 73 D27 -0.00320 -0.00179 0.000001000.00000 74 D28 -0.00757 0.00448 0.000001000.00000 75 D29 -0.01359 0.01128 0.000001000.00000 76 D30 0.00335 -0.00499 0.000001000.00000 77 D31 -0.06304 0.05379 0.000001000.00000 78 D32 -0.06301 0.05719 0.000001000.00000 79 D33 0.01611 -0.02966 0.000001000.00000 80 D34 0.01614 -0.02625 0.000001000.00000 81 D35 -0.13187 0.11099 0.000001000.00000 82 D36 -0.13185 0.11440 0.000001000.00000 83 D37 -0.06631 0.07774 0.000001000.00000 84 D38 0.01715 0.00690 0.000001000.00000 85 D39 -0.13600 0.12305 0.000001000.00000 86 D40 -0.06555 0.07400 0.000001000.00000 87 D41 0.01790 0.00316 0.000001000.00000 88 D42 -0.13525 0.11931 0.000001000.00000 RFO step: Lambda0=5.298588276D-04 Lambda=-4.19740779D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.05923919 RMS(Int)= 0.00126560 Iteration 2 RMS(Cart)= 0.00118254 RMS(Int)= 0.00069543 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00069543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62106 -0.02526 0.00000 -0.01035 -0.01033 2.61073 R2 5.12936 -0.00748 0.00000 -0.18492 -0.18474 4.94461 R3 2.03244 -0.00265 0.00000 -0.00249 -0.00249 2.02994 R4 2.03296 -0.00216 0.00000 -0.00112 -0.00112 2.03184 R5 2.61738 -0.00723 0.00000 -0.00121 -0.00121 2.61617 R6 2.03197 0.00001 0.00000 0.00275 0.00275 2.03472 R7 5.07443 -0.01438 0.00000 -0.17700 -0.17718 4.89724 R8 2.03654 -0.00196 0.00000 -0.00451 -0.00451 2.03202 R9 2.03613 -0.00150 0.00000 -0.00204 -0.00204 2.03409 R10 2.61199 -0.00706 0.00000 0.00151 0.00151 2.61350 R11 2.03685 -0.00134 0.00000 -0.00205 -0.00205 2.03480 R12 2.03554 -0.00204 0.00000 -0.00394 -0.00394 2.03160 R13 2.62247 -0.02569 0.00000 -0.01253 -0.01255 2.60992 R14 2.03023 -0.00006 0.00000 0.00382 0.00382 2.03405 R15 2.03310 -0.00204 0.00000 -0.00080 -0.00080 2.03229 R16 2.03251 -0.00277 0.00000 -0.00294 -0.00294 2.02957 A1 1.55175 0.00437 0.00000 0.03229 0.03264 1.58439 A2 2.08779 0.00095 0.00000 0.00970 0.00980 2.09759 A3 2.09937 -0.00018 0.00000 0.00279 0.00308 2.10245 A4 1.76707 -0.00273 0.00000 -0.02723 -0.02761 1.73946 A5 1.71942 -0.00668 0.00000 -0.03760 -0.03788 1.68154 A6 2.03632 0.00105 0.00000 -0.00050 -0.00153 2.03479 A7 2.18887 0.00006 0.00000 -0.00951 -0.00952 2.17935 A8 2.04345 -0.00018 0.00000 0.00388 0.00359 2.04704 A9 2.04877 -0.00020 0.00000 0.00343 0.00314 2.05191 A10 1.59607 0.00359 0.00000 0.02115 0.02135 1.61741 A11 2.06287 0.00215 0.00000 0.02136 0.02109 2.08396 A12 2.08614 -0.00013 0.00000 0.00862 0.00830 2.09444 A13 1.93377 -0.00785 0.00000 -0.06168 -0.06186 1.87191 A14 1.76102 -0.00847 0.00000 -0.05053 -0.05093 1.71009 A15 1.95128 0.00554 0.00000 0.02553 0.02226 1.97354 A16 1.52226 0.00647 0.00000 0.03498 0.03531 1.55756 A17 1.85809 -0.01042 0.00000 -0.06123 -0.06189 1.79620 A18 1.89914 -0.00782 0.00000 -0.05905 -0.05961 1.83953 A19 2.07575 -0.00106 0.00000 0.01045 0.01055 2.08631 A20 2.08561 0.00111 0.00000 0.01362 0.01383 2.09944 A21 1.94668 0.00671 0.00000 0.02759 0.02395 1.97062 A22 2.17353 0.00139 0.00000 -0.00480 -0.00517 2.16836 A23 2.05556 -0.00090 0.00000 0.00036 0.00028 2.05584 A24 2.05163 -0.00085 0.00000 0.00214 0.00205 2.05368 A25 1.54586 0.00265 0.00000 0.02643 0.02673 1.57259 A26 1.72001 -0.00592 0.00000 -0.03010 -0.03033 1.68969 A27 1.76758 -0.00187 0.00000 -0.02860 -0.02889 1.73869 A28 2.09416 -0.00013 0.00000 0.00404 0.00411 2.09827 A29 2.09314 0.00114 0.00000 0.00858 0.00875 2.10189 A30 2.03785 0.00083 0.00000 -0.00083 -0.00171 2.03614 D1 1.55501 -0.00730 0.00000 -0.04731 -0.04734 1.50767 D2 -1.51508 -0.00182 0.00000 -0.00991 -0.00994 -1.52502 D3 -2.94217 -0.00783 0.00000 -0.05909 -0.05902 -3.00119 D4 0.27092 -0.00235 0.00000 -0.02170 -0.02162 0.24930 D5 -0.17686 -0.00211 0.00000 -0.02289 -0.02291 -0.19977 D6 3.03623 0.00337 0.00000 0.01451 0.01449 3.05072 D7 -0.00673 -0.00002 0.00000 0.00029 0.00021 -0.00652 D8 -2.10323 0.00004 0.00000 -0.00626 -0.00596 -2.10919 D9 2.09219 0.00156 0.00000 0.01228 0.01193 2.10412 D10 -2.10142 -0.00169 0.00000 -0.01417 -0.01384 -2.11526 D11 2.08527 -0.00164 0.00000 -0.02072 -0.02001 2.06526 D12 -0.00250 -0.00012 0.00000 -0.00218 -0.00212 -0.00462 D13 2.09596 0.00006 0.00000 0.00588 0.00542 2.10138 D14 -0.00054 0.00012 0.00000 -0.00067 -0.00075 -0.00130 D15 -2.08831 0.00164 0.00000 0.01787 0.01714 -2.07117 D16 -1.56532 0.00753 0.00000 0.05398 0.05403 -1.51129 D17 2.71744 0.01395 0.00000 0.10741 0.10778 2.82522 D18 0.23929 -0.00020 0.00000 0.00917 0.00878 0.24807 D19 1.50458 0.00203 0.00000 0.01649 0.01655 1.52113 D20 -0.49585 0.00845 0.00000 0.06992 0.07030 -0.42555 D21 -2.97400 -0.00570 0.00000 -0.02832 -0.02871 -3.00270 D22 -0.01917 0.00053 0.00000 -0.00031 -0.00020 -0.01938 D23 2.06450 0.00028 0.00000 0.01478 0.01373 2.07824 D24 -2.11845 -0.00190 0.00000 -0.01920 -0.01803 -2.13648 D25 2.09280 0.00252 0.00000 0.01699 0.01617 2.10897 D26 -2.10671 0.00227 0.00000 0.03208 0.03011 -2.07660 D27 -0.00648 0.00009 0.00000 -0.00191 -0.00166 -0.00813 D28 -2.12158 0.00102 0.00000 -0.00701 -0.00613 -2.12771 D29 -0.03790 0.00076 0.00000 0.00808 0.00780 -0.03010 D30 2.06233 -0.00142 0.00000 -0.02591 -0.02396 2.03837 D31 1.64530 -0.00796 0.00000 -0.05735 -0.05745 1.58786 D32 -1.41887 -0.00217 0.00000 -0.02141 -0.02150 -1.44037 D33 -0.22736 0.00049 0.00000 -0.00799 -0.00766 -0.23501 D34 2.99166 0.00628 0.00000 0.02796 0.02829 3.01995 D35 -2.71649 -0.01308 0.00000 -0.10325 -0.10358 -2.82007 D36 0.50253 -0.00729 0.00000 -0.06731 -0.06763 0.43489 D37 -1.64501 0.00979 0.00000 0.06286 0.06287 -1.58213 D38 0.08374 0.00447 0.00000 0.04366 0.04368 0.12742 D39 2.85447 0.01029 0.00000 0.07971 0.07968 2.93414 D40 1.41932 0.00401 0.00000 0.02691 0.02690 1.44622 D41 -3.13511 -0.00131 0.00000 0.00771 0.00770 -3.12741 D42 -0.36439 0.00451 0.00000 0.04376 0.04370 -0.32069 Item Value Threshold Converged? Maximum Force 0.025688 0.000450 NO RMS Force 0.006201 0.000300 NO Maximum Displacement 0.164599 0.001800 NO RMS Displacement 0.059442 0.001200 NO Predicted change in Energy=-1.639941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684894 -2.564695 0.399614 2 6 0 1.297018 -1.343368 0.193916 3 6 0 0.957108 -0.168494 0.842567 4 6 0 -0.884522 0.397835 -0.890521 5 6 0 -0.559544 -0.753361 -1.584666 6 6 0 -1.151511 -1.982764 -1.371105 7 1 0 1.090190 -3.453878 -0.046473 8 1 0 2.025532 -1.283271 -0.596651 9 1 0 0.275189 -0.711644 -2.262943 10 1 0 -1.996599 -2.069422 -0.711641 11 1 0 -0.995517 -2.789161 -2.063108 12 1 0 0.012302 -2.704890 1.226671 13 1 0 1.652607 0.651578 0.848372 14 1 0 0.333183 -0.198738 1.719164 15 1 0 -1.779172 0.421986 -0.291809 16 1 0 -0.618665 1.362027 -1.284783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381537 0.000000 3 C 2.451956 1.384420 0.000000 4 C 3.592228 2.994480 2.591510 0.000000 5 C 2.960899 2.637856 2.921260 1.383004 0.000000 6 C 2.616577 2.975468 3.555024 2.443255 1.381110 7 H 1.074200 2.134202 3.406150 4.409943 3.518587 8 H 2.105209 1.076727 2.110831 3.373558 2.817729 9 H 3.269689 2.734843 3.225557 2.111733 1.076373 10 H 2.944586 3.492148 3.841025 2.712207 2.135255 11 H 2.989844 3.527065 4.373052 3.397679 2.136226 12 H 1.075201 2.137947 2.733770 3.861825 3.469738 13 H 3.388549 2.129453 1.075300 3.086285 3.575910 14 H 2.731787 2.136712 1.076392 2.940945 3.466967 15 H 3.933186 3.579853 3.020382 1.076772 2.130824 16 H 4.467170 3.629815 3.057969 1.075077 2.137357 6 7 8 9 10 6 C 0.000000 7 H 2.990660 0.000000 8 H 3.344050 2.426747 0.000000 9 H 2.108694 3.618952 2.483342 0.000000 10 H 1.075443 3.447816 4.099853 3.067754 0.000000 11 H 1.074001 2.976380 3.680345 2.443502 1.829386 12 H 2.936727 1.828585 3.065714 4.027349 2.862962 13 H 4.441724 4.239320 2.443523 3.665506 4.811879 14 H 3.864819 3.779745 3.066473 4.015422 3.851772 15 H 2.709550 4.828639 4.180503 3.064455 2.535871 16 H 3.388068 5.257998 3.803013 2.460871 3.741930 11 12 13 14 15 11 H 0.000000 12 H 3.441721 0.000000 13 H 5.227615 3.754942 0.000000 14 H 4.772977 2.574162 1.795047 0.000000 15 H 3.750077 3.910564 3.623511 2.981838 0.000000 16 H 4.240303 4.821341 3.195898 3.516490 1.793447 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 1.346040 1.185658 -0.215216 2 6 0 1.339312 -0.034064 0.433537 3 6 0 1.237076 -1.263785 -0.194118 4 6 0 -1.353220 -1.184498 -0.193901 5 6 0 -1.297550 0.034222 0.457500 6 6 0 -1.269362 1.257296 -0.183406 7 1 0 1.557756 2.086423 0.330407 8 1 0 1.315687 -0.020530 1.509920 9 1 0 -1.167154 0.026706 1.525919 10 1 0 -1.408384 1.313743 -1.248331 11 1 0 -1.417305 2.165323 0.370738 12 1 0 1.453246 1.234015 -1.283966 13 1 0 1.528977 -2.152796 0.335715 14 1 0 1.384205 -1.339088 -1.257745 15 1 0 -1.595022 -1.215245 -1.242721 16 1 0 -1.665783 -2.067531 0.333684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078006 3.1074250 2.0966642 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2055069819 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= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000720 0.000296 -0.004117 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723848. 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) = -231.565333858 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000904624 0.019605177 -0.010809642 2 6 0.003665436 -0.015349373 0.021727543 3 6 -0.004507061 -0.003648120 -0.004450190 4 6 0.007513339 -0.006419021 0.002548258 5 6 -0.027157273 -0.006192097 -0.007389965 6 6 0.016410144 0.013663204 0.004465371 7 1 -0.004288834 0.001646285 -0.002988950 8 1 0.001417668 -0.000352028 0.002736944 9 1 -0.004173424 0.001167808 -0.002847227 10 1 0.001711560 -0.000114806 -0.000566952 11 1 0.004627867 -0.001343367 0.005183641 12 1 -0.001132951 0.000876974 -0.002943069 13 1 -0.006289473 0.003999483 -0.010498847 14 1 -0.004235835 -0.001630162 -0.004647693 15 1 0.004577210 -0.003846551 0.004809110 16 1 0.010957004 -0.002063406 0.005671667 ------------------------------------------------------------------- Cartesian Forces: Max 0.027157273 RMS 0.008217197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019746775 RMS 0.005193152 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05292 0.00608 0.00796 0.01791 0.01941 Eigenvalues --- 0.02035 0.03451 0.04756 0.04902 0.05489 Eigenvalues --- 0.05596 0.05697 0.06165 0.06329 0.07056 Eigenvalues --- 0.07353 0.07725 0.07780 0.07927 0.08098 Eigenvalues --- 0.08313 0.09790 0.10824 0.12918 0.15893 Eigenvalues --- 0.15905 0.17770 0.22051 0.36028 0.36031 Eigenvalues --- 0.36031 0.36037 0.36051 0.36057 0.36058 Eigenvalues --- 0.36065 0.36368 0.36413 0.38943 0.39919 Eigenvalues --- 0.41734 0.452131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D42 D36 1 0.64202 -0.58680 0.13924 0.13742 0.13244 D20 D35 D17 A1 A25 1 -0.13197 0.13174 -0.13098 -0.12329 -0.12276 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05106 -0.05106 0.00326 -0.05292 2 R2 -0.64202 0.64202 0.00237 0.00608 3 R3 0.00332 -0.00332 -0.01549 0.00796 4 R4 0.00275 -0.00275 0.00063 0.01791 5 R5 -0.04857 0.04857 0.00049 0.01941 6 R6 0.00001 -0.00001 0.00071 0.02035 7 R7 0.58680 -0.58680 0.00035 0.03451 8 R8 -0.00304 0.00304 0.00425 0.04756 9 R9 -0.00252 0.00252 0.00341 0.04902 10 R10 -0.04954 0.04954 -0.00543 0.05489 11 R11 -0.00253 0.00253 0.00394 0.05596 12 R12 -0.00303 0.00303 -0.00112 0.05697 13 R13 0.05068 -0.05068 -0.00091 0.06165 14 R14 0.00002 -0.00002 -0.00124 0.06329 15 R15 0.00274 -0.00274 -0.00024 0.07056 16 R16 0.00333 -0.00333 0.00106 0.07353 17 A1 0.12329 -0.12329 -0.00153 0.07725 18 A2 -0.01580 0.01580 -0.00256 0.07780 19 A3 -0.01519 0.01519 0.00063 0.07927 20 A4 -0.00107 0.00107 0.00251 0.08098 21 A5 0.01190 -0.01190 0.00124 0.08313 22 A6 -0.01403 0.01403 0.00062 0.09790 23 A7 0.00129 -0.00129 -0.00337 0.10824 24 A8 -0.01006 0.01006 0.00063 0.12918 25 A9 0.00891 -0.00891 -0.00011 0.15893 26 A10 -0.10116 0.10116 -0.00007 0.15905 27 A11 0.02588 -0.02588 -0.00076 0.17770 28 A12 0.02862 -0.02862 0.00104 0.22051 29 A13 0.00696 -0.00696 -0.00106 0.36028 30 A14 -0.03890 0.03890 0.00003 0.36031 31 A15 0.01836 -0.01836 0.00009 0.36031 32 A16 -0.12242 0.12242 -0.00093 0.36037 33 A17 -0.01085 0.01085 -0.00073 0.36051 34 A18 0.00012 -0.00012 0.00002 0.36057 35 A19 0.02651 -0.02651 -0.00007 0.36058 36 A20 0.02668 -0.02668 -0.00083 0.36065 37 A21 0.01848 -0.01848 -0.00002 0.36368 38 A22 -0.00097 0.00097 -0.00069 0.36413 39 A23 0.00999 -0.00999 0.00462 0.38943 40 A24 -0.00891 0.00891 0.00146 0.39919 41 A25 0.12276 -0.12276 -0.00080 0.41734 42 A26 0.01196 -0.01196 -0.01434 0.45213 43 A27 -0.00068 0.00068 0.000001000.00000 44 A28 -0.01522 0.01522 0.000001000.00000 45 A29 -0.01501 0.01501 0.000001000.00000 46 A30 -0.01403 0.01403 0.000001000.00000 47 D1 0.03332 -0.03332 0.000001000.00000 48 D2 0.03126 -0.03126 0.000001000.00000 49 D3 0.10353 -0.10353 0.000001000.00000 50 D4 0.10147 -0.10147 0.000001000.00000 51 D5 -0.05251 0.05251 0.000001000.00000 52 D6 -0.05458 0.05458 0.000001000.00000 53 D7 0.00006 -0.00006 0.000001000.00000 54 D8 -0.00257 0.00257 0.000001000.00000 55 D9 0.00908 -0.00908 0.000001000.00000 56 D10 -0.00912 0.00912 0.000001000.00000 57 D11 -0.01176 0.01176 0.000001000.00000 58 D12 -0.00011 0.00011 0.000001000.00000 59 D13 0.00266 -0.00266 0.000001000.00000 60 D14 0.00002 -0.00002 0.000001000.00000 61 D15 0.01167 -0.01167 0.000001000.00000 62 D16 0.08310 -0.08310 0.000001000.00000 63 D17 0.13098 -0.13098 0.000001000.00000 64 D18 -0.01808 0.01808 0.000001000.00000 65 D19 0.08409 -0.08409 0.000001000.00000 66 D20 0.13197 -0.13197 0.000001000.00000 67 D21 -0.01709 0.01709 0.000001000.00000 68 D22 -0.00344 0.00344 0.000001000.00000 69 D23 -0.00887 0.00887 0.000001000.00000 70 D24 0.00704 -0.00704 0.000001000.00000 71 D25 -0.01382 0.01382 0.000001000.00000 72 D26 -0.01926 0.01926 0.000001000.00000 73 D27 -0.00334 0.00334 0.000001000.00000 74 D28 -0.00792 0.00792 0.000001000.00000 75 D29 -0.01336 0.01336 0.000001000.00000 76 D30 0.00256 -0.00256 0.000001000.00000 77 D31 -0.06197 0.06197 0.000001000.00000 78 D32 -0.06266 0.06266 0.000001000.00000 79 D33 0.01829 -0.01829 0.000001000.00000 80 D34 0.01760 -0.01760 0.000001000.00000 81 D35 -0.13174 0.13174 0.000001000.00000 82 D36 -0.13244 0.13244 0.000001000.00000 83 D37 -0.06826 0.06826 0.000001000.00000 84 D38 0.01658 -0.01658 0.000001000.00000 85 D39 -0.13924 0.13924 0.000001000.00000 86 D40 -0.06643 0.06643 0.000001000.00000 87 D41 0.01841 -0.01841 0.000001000.00000 88 D42 -0.13742 0.13742 0.000001000.00000 RFO step: Lambda0=2.000620721D-04 Lambda=-1.35019942D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.05711268 RMS(Int)= 0.00121319 Iteration 2 RMS(Cart)= 0.00159965 RMS(Int)= 0.00047856 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00047856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 -0.01975 0.00000 -0.01193 -0.01190 2.59883 R2 4.94461 -0.00571 0.00000 -0.18019 -0.18004 4.76457 R3 2.02994 -0.00174 0.00000 -0.00106 -0.00106 2.02889 R4 2.03184 -0.00167 0.00000 -0.00071 -0.00071 2.03113 R5 2.61617 -0.00783 0.00000 -0.00271 -0.00276 2.61342 R6 2.03472 -0.00107 0.00000 -0.00072 -0.00072 2.03400 R7 4.89724 -0.01364 0.00000 -0.18857 -0.18872 4.70852 R8 2.03202 -0.00107 0.00000 -0.00293 -0.00293 2.02909 R9 2.03409 -0.00128 0.00000 -0.00235 -0.00235 2.03173 R10 2.61350 -0.00833 0.00000 -0.00198 -0.00195 2.61155 R11 2.03480 -0.00122 0.00000 -0.00256 -0.00256 2.03225 R12 2.03160 -0.00122 0.00000 -0.00262 -0.00262 2.02898 R13 2.60992 -0.01961 0.00000 -0.01263 -0.01264 2.59728 R14 2.03405 -0.00140 0.00000 -0.00047 -0.00047 2.03358 R15 2.03229 -0.00168 0.00000 -0.00076 -0.00076 2.03153 R16 2.02957 -0.00166 0.00000 -0.00095 -0.00095 2.02862 A1 1.58439 0.00433 0.00000 0.04352 0.04387 1.62826 A2 2.09759 0.00044 0.00000 0.00510 0.00497 2.10256 A3 2.10245 -0.00025 0.00000 -0.00164 -0.00109 2.10136 A4 1.73946 -0.00127 0.00000 -0.01156 -0.01198 1.72748 A5 1.68154 -0.00629 0.00000 -0.03926 -0.03945 1.64209 A6 2.03479 0.00082 0.00000 -0.00140 -0.00187 2.03292 A7 2.17935 -0.00011 0.00000 -0.00967 -0.00982 2.16953 A8 2.04704 0.00004 0.00000 0.00391 0.00340 2.05044 A9 2.05191 -0.00041 0.00000 0.00101 0.00051 2.05242 A10 1.61741 0.00396 0.00000 0.03620 0.03634 1.65375 A11 2.08396 0.00080 0.00000 0.00638 0.00666 2.09062 A12 2.09444 -0.00047 0.00000 0.00096 0.00129 2.09573 A13 1.87191 -0.00531 0.00000 -0.04565 -0.04588 1.82603 A14 1.71009 -0.00723 0.00000 -0.04578 -0.04604 1.66406 A15 1.97354 0.00398 0.00000 0.02048 0.01865 1.99219 A16 1.55756 0.00640 0.00000 0.04921 0.04956 1.60712 A17 1.79620 -0.00925 0.00000 -0.05978 -0.06024 1.73596 A18 1.83953 -0.00522 0.00000 -0.04206 -0.04250 1.79703 A19 2.08631 -0.00118 0.00000 0.00057 0.00124 2.08754 A20 2.09944 0.00026 0.00000 0.00236 0.00285 2.10229 A21 1.97062 0.00481 0.00000 0.02304 0.02087 1.99150 A22 2.16836 0.00100 0.00000 -0.00593 -0.00655 2.16181 A23 2.05584 -0.00098 0.00000 -0.00164 -0.00194 2.05390 A24 2.05368 -0.00056 0.00000 0.00245 0.00212 2.05579 A25 1.57259 0.00301 0.00000 0.03881 0.03913 1.61172 A26 1.68969 -0.00577 0.00000 -0.03461 -0.03475 1.65494 A27 1.73869 -0.00055 0.00000 -0.01138 -0.01175 1.72694 A28 2.09827 -0.00020 0.00000 0.00119 0.00148 2.09975 A29 2.10189 0.00056 0.00000 0.00284 0.00289 2.10478 A30 2.03614 0.00068 0.00000 -0.00193 -0.00233 2.03382 D1 1.50767 -0.00780 0.00000 -0.07454 -0.07457 1.43310 D2 -1.52502 -0.00237 0.00000 -0.02190 -0.02194 -1.54696 D3 -3.00119 -0.00664 0.00000 -0.06135 -0.06121 -3.06240 D4 0.24930 -0.00120 0.00000 -0.00871 -0.00858 0.24072 D5 -0.19977 -0.00304 0.00000 -0.05460 -0.05467 -0.25444 D6 3.05072 0.00240 0.00000 -0.00196 -0.00203 3.04869 D7 -0.00652 0.00002 0.00000 0.00435 0.00424 -0.00228 D8 -2.10919 0.00022 0.00000 0.00024 0.00058 -2.10861 D9 2.10412 0.00113 0.00000 0.01377 0.01372 2.11784 D10 -2.11526 -0.00118 0.00000 -0.00848 -0.00852 -2.12377 D11 2.06526 -0.00098 0.00000 -0.01259 -0.01218 2.05308 D12 -0.00462 -0.00007 0.00000 0.00095 0.00096 -0.00365 D13 2.10138 -0.00016 0.00000 0.00546 0.00495 2.10633 D14 -0.00130 0.00004 0.00000 0.00135 0.00129 -0.00001 D15 -2.07117 0.00095 0.00000 0.01488 0.01443 -2.05674 D16 -1.51129 0.00764 0.00000 0.07546 0.07547 -1.43581 D17 2.82522 0.01121 0.00000 0.10498 0.10498 2.93020 D18 0.24807 0.00150 0.00000 0.04386 0.04369 0.29176 D19 1.52113 0.00221 0.00000 0.02285 0.02295 1.54407 D20 -0.42555 0.00579 0.00000 0.05237 0.05246 -0.37310 D21 -3.00270 -0.00392 0.00000 -0.00875 -0.00883 -3.01154 D22 -0.01938 0.00050 0.00000 0.00199 0.00216 -0.01722 D23 2.07824 -0.00017 0.00000 0.00819 0.00734 2.08558 D24 -2.13648 -0.00100 0.00000 -0.00956 -0.00870 -2.14518 D25 2.10897 0.00160 0.00000 0.01181 0.01127 2.12024 D26 -2.07660 0.00093 0.00000 0.01801 0.01645 -2.06015 D27 -0.00813 0.00011 0.00000 0.00026 0.00041 -0.00772 D28 -2.12771 0.00122 0.00000 0.00041 0.00118 -2.12652 D29 -0.03010 0.00055 0.00000 0.00661 0.00637 -0.02373 D30 2.03837 -0.00028 0.00000 -0.01114 -0.00967 2.02870 D31 1.58786 -0.00838 0.00000 -0.08275 -0.08278 1.50507 D32 -1.44037 -0.00266 0.00000 -0.02842 -0.02857 -1.46894 D33 -0.23501 -0.00125 0.00000 -0.04229 -0.04217 -0.27718 D34 3.01995 0.00447 0.00000 0.01204 0.01205 3.03200 D35 -2.82007 -0.01056 0.00000 -0.10166 -0.10164 -2.92171 D36 0.43489 -0.00484 0.00000 -0.04733 -0.04742 0.38747 D37 -1.58213 0.00981 0.00000 0.08537 0.08529 -1.49685 D38 0.12742 0.00487 0.00000 0.06815 0.06819 0.19561 D39 2.93414 0.00859 0.00000 0.07505 0.07491 3.00905 D40 1.44622 0.00407 0.00000 0.03086 0.03077 1.47699 D41 -3.12741 -0.00087 0.00000 0.01364 0.01368 -3.11374 D42 -0.32069 0.00285 0.00000 0.02054 0.02040 -0.30029 Item Value Threshold Converged? Maximum Force 0.019747 0.000450 NO RMS Force 0.005193 0.000300 NO Maximum Displacement 0.151944 0.001800 NO RMS Displacement 0.057262 0.001200 NO Predicted change in Energy=-1.364579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653972 -2.545532 0.364013 2 6 0 1.302391 -1.344034 0.198974 3 6 0 0.923501 -0.163311 0.811279 4 6 0 -0.843602 0.378046 -0.859815 5 6 0 -0.565037 -0.757222 -1.596984 6 6 0 -1.116845 -1.990039 -1.342624 7 1 0 1.043358 -3.440294 -0.083739 8 1 0 2.061372 -1.289686 -0.562283 9 1 0 0.237816 -0.704705 -2.311626 10 1 0 -1.937894 -2.085530 -0.655259 11 1 0 -0.959820 -2.808953 -2.018734 12 1 0 -0.050455 -2.677884 1.164963 13 1 0 1.583593 0.683352 0.791751 14 1 0 0.259223 -0.183648 1.656419 15 1 0 -1.701423 0.393300 -0.211404 16 1 0 -0.547657 1.345879 -1.218326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375240 0.000000 3 C 2.438785 1.382962 0.000000 4 C 3.505394 2.948199 2.491641 0.000000 5 C 2.920538 2.656520 2.892785 1.381973 0.000000 6 C 2.521304 2.940502 3.484142 2.432199 1.374420 7 H 1.073640 2.131041 3.399124 4.329276 3.475014 8 H 2.101416 1.076344 2.109536 3.362845 2.872654 9 H 3.274274 2.800924 3.242809 2.109400 1.076124 10 H 2.822815 3.432052 3.746098 2.703428 2.129785 11 H 2.889843 3.490245 4.307586 3.393164 2.131508 12 H 1.074828 2.131310 2.719698 3.750668 3.403246 13 H 3.387159 2.130905 1.073751 2.951636 3.521067 14 H 2.721146 2.135144 1.075147 2.804132 3.404852 15 H 3.809951 3.494230 2.871572 1.075419 2.129532 16 H 4.369300 3.559080 2.925963 1.073692 2.136987 6 7 8 9 10 6 C 0.000000 7 H 2.890417 0.000000 8 H 3.346713 2.427030 0.000000 9 H 2.103843 3.618816 2.593793 0.000000 10 H 1.075039 3.324137 4.078743 3.063322 0.000000 11 H 1.073500 2.855786 3.681986 2.438847 1.827302 12 H 2.810393 1.826733 3.061092 4.007893 2.688219 13 H 4.358319 4.250035 2.440197 3.656333 4.707592 14 H 3.761764 3.774754 3.064914 4.002166 3.713265 15 H 2.702165 4.716627 4.136929 3.062220 2.529333 16 H 3.386410 5.169726 3.766115 2.452991 3.744913 11 12 13 14 15 11 H 0.000000 12 H 3.313616 0.000000 13 H 5.154025 3.755969 0.000000 14 H 4.678145 2.560984 1.803689 0.000000 15 H 3.751112 3.748634 3.446996 2.768712 0.000000 16 H 4.251254 4.702971 3.003594 3.354797 1.803461 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 1.284393 1.190800 -0.210947 2 6 0 1.346273 -0.022349 0.433818 3 6 0 1.204169 -1.246603 -0.193552 4 6 0 -1.286865 -1.191646 -0.191647 5 6 0 -1.309661 0.027775 0.458231 6 6 0 -1.236300 1.240019 -0.185286 7 1 0 1.475208 2.101947 0.323940 8 1 0 1.363226 -0.012582 1.509985 9 1 0 -1.230222 0.023849 1.531411 10 1 0 -1.336508 1.293677 -1.254299 11 1 0 -1.379889 2.155688 0.356319 12 1 0 1.351051 1.241235 -1.282520 13 1 0 1.455845 -2.148035 0.332775 14 1 0 1.301898 -1.319194 -1.261784 15 1 0 -1.465433 -1.232366 -1.251356 16 1 0 -1.547230 -2.092201 0.331827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4313993 3.2507092 2.1670746 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 222.2732146031 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= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000377 0.000537 -0.004876 Ang= 0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724069. 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) = -231.578831871 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0025 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 -0.001251524 0.013025412 -0.009445323 2 6 0.003962540 -0.010777447 0.018232824 3 6 -0.007926946 -0.000488201 -0.008238485 4 6 0.011314878 -0.005578942 0.006132333 5 6 -0.022178089 -0.002456885 -0.006117891 6 6 0.013533470 0.007453622 0.004281694 7 1 -0.002840181 0.001251581 -0.001949478 8 1 0.001383073 -0.000251942 0.002235726 9 1 -0.003555024 0.000925536 -0.002610549 10 1 0.001217723 -0.000062329 -0.000571795 11 1 0.003300775 -0.000846906 0.003665207 12 1 -0.000735152 0.000540264 -0.002234639 13 1 -0.004230473 0.002683986 -0.007251601 14 1 -0.002497190 -0.001360046 -0.002853031 15 1 0.003074473 -0.002498897 0.003135068 16 1 0.007427646 -0.001558807 0.003589940 ------------------------------------------------------------------- Cartesian Forces: Max 0.022178089 RMS 0.006627189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013853596 RMS 0.003946834 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 --- -0.06282 0.00611 0.00759 0.01746 0.01960 Eigenvalues --- 0.02056 0.03550 0.04832 0.05023 0.05483 Eigenvalues --- 0.05706 0.05793 0.06283 0.06396 0.07164 Eigenvalues --- 0.07329 0.07659 0.07784 0.07925 0.08095 Eigenvalues --- 0.08509 0.09468 0.10956 0.13384 0.15772 Eigenvalues --- 0.15797 0.18018 0.22051 0.36030 0.36031 Eigenvalues --- 0.36031 0.36038 0.36054 0.36057 0.36058 Eigenvalues --- 0.36065 0.36368 0.36415 0.39575 0.40075 Eigenvalues --- 0.41670 0.453171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D42 A16 1 0.61621 -0.61184 -0.13422 -0.12943 -0.12887 R1 R13 R5 A1 R10 1 0.11964 0.11861 -0.11602 0.11565 -0.11515 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05160 0.11964 -0.00732 -0.06282 2 R2 -0.63765 -0.61184 0.00288 0.00611 3 R3 0.00339 0.00038 -0.02535 0.00759 4 R4 0.00280 0.00028 -0.00113 0.01746 5 R5 -0.04783 -0.11602 0.00066 0.01960 6 R6 0.00002 0.00266 0.00133 0.02056 7 R7 0.59183 0.61621 0.00052 0.03550 8 R8 -0.00295 -0.00362 0.00583 0.04832 9 R9 -0.00245 -0.00115 0.00346 0.05023 10 R10 -0.04957 -0.11515 -0.00259 0.05483 11 R11 -0.00246 -0.00089 0.00369 0.05706 12 R12 -0.00295 -0.00281 -0.01236 0.05793 13 R13 0.05098 0.11861 -0.00115 0.06283 14 R14 0.00003 0.00286 -0.00131 0.06396 15 R15 0.00280 0.00040 0.00164 0.07164 16 R16 0.00339 0.00024 -0.00003 0.07329 17 A1 0.12192 0.11565 0.00160 0.07659 18 A2 -0.01642 -0.01519 -0.00309 0.07784 19 A3 -0.01433 -0.01500 -0.00036 0.07925 20 A4 -0.00108 -0.01312 0.00395 0.08095 21 A5 0.01380 0.00146 -0.00160 0.08509 22 A6 -0.01372 -0.00447 -0.00105 0.09468 23 A7 0.00129 -0.01145 -0.00540 0.10956 24 A8 -0.00974 0.00126 0.00075 0.13384 25 A9 0.00888 0.01031 0.00019 0.15772 26 A10 -0.10129 -0.10296 -0.00019 0.15797 27 A11 0.02271 0.02231 -0.00087 0.18018 28 A12 0.02599 0.02527 0.00058 0.22051 29 A13 0.00838 0.02642 -0.00088 0.36030 30 A14 -0.03829 -0.03780 0.00006 0.36031 31 A15 0.01581 0.00898 0.00029 0.36031 32 A16 -0.12425 -0.12887 -0.00139 0.36038 33 A17 -0.00905 -0.00723 -0.00103 0.36054 34 A18 0.00188 0.02031 0.00006 0.36057 35 A19 0.02304 0.02284 -0.00017 0.36058 36 A20 0.02417 0.02463 -0.00148 0.36065 37 A21 0.01670 0.00929 0.00004 0.36368 38 A22 -0.00048 -0.01199 -0.00077 0.36415 39 A23 0.00964 0.01013 0.00244 0.39575 40 A24 -0.00879 0.00238 0.00382 0.40075 41 A25 0.12113 0.11483 -0.00095 0.41670 42 A26 0.01328 0.00411 -0.01864 0.45317 43 A27 0.00002 -0.01298 0.000001000.00000 44 A28 -0.01401 -0.01449 0.000001000.00000 45 A29 -0.01587 -0.01550 0.000001000.00000 46 A30 -0.01373 -0.00466 0.000001000.00000 47 D1 0.03584 0.04422 0.000001000.00000 48 D2 0.03193 0.04233 0.000001000.00000 49 D3 0.10647 0.09707 0.000001000.00000 50 D4 0.10256 0.09518 0.000001000.00000 51 D5 -0.05128 -0.02468 0.000001000.00000 52 D6 -0.05519 -0.02656 0.000001000.00000 53 D7 0.00058 0.00171 0.000001000.00000 54 D8 -0.00141 0.00187 0.000001000.00000 55 D9 0.00975 0.00806 0.000001000.00000 56 D10 -0.00931 -0.00608 0.000001000.00000 57 D11 -0.01130 -0.00592 0.000001000.00000 58 D12 -0.00014 0.00028 0.000001000.00000 59 D13 0.00196 0.00033 0.000001000.00000 60 D14 -0.00003 0.00049 0.000001000.00000 61 D15 0.01113 0.00668 0.000001000.00000 62 D16 0.08103 0.06800 0.000001000.00000 63 D17 0.12903 0.09574 0.000001000.00000 64 D18 -0.01988 -0.03346 0.000001000.00000 65 D19 0.08336 0.06912 0.000001000.00000 66 D20 0.13136 0.09685 0.000001000.00000 67 D21 -0.01755 -0.03235 0.000001000.00000 68 D22 -0.00411 -0.00108 0.000001000.00000 69 D23 -0.00849 -0.00640 0.000001000.00000 70 D24 0.00684 0.00732 0.000001000.00000 71 D25 -0.01435 -0.00758 0.000001000.00000 72 D26 -0.01873 -0.01290 0.000001000.00000 73 D27 -0.00339 0.00081 0.000001000.00000 74 D28 -0.00860 -0.00465 0.000001000.00000 75 D29 -0.01298 -0.00997 0.000001000.00000 76 D30 0.00235 0.00375 0.000001000.00000 77 D31 -0.05981 -0.05003 0.000001000.00000 78 D32 -0.06169 -0.05413 0.000001000.00000 79 D33 0.02021 0.03063 0.000001000.00000 80 D34 0.01834 0.02653 0.000001000.00000 81 D35 -0.12997 -0.10124 0.000001000.00000 82 D36 -0.13184 -0.10533 0.000001000.00000 83 D37 -0.07071 -0.08167 0.000001000.00000 84 D38 0.01510 -0.01033 0.000001000.00000 85 D39 -0.14232 -0.13422 0.000001000.00000 86 D40 -0.06719 -0.07688 0.000001000.00000 87 D41 0.01862 -0.00554 0.000001000.00000 88 D42 -0.13880 -0.12943 0.000001000.00000 RFO step: Lambda0=8.416097091D-04 Lambda=-2.44962787D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.05499135 RMS(Int)= 0.00180642 Iteration 2 RMS(Cart)= 0.00252854 RMS(Int)= 0.00039455 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00039455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59883 -0.01236 0.00000 -0.00081 -0.00078 2.59804 R2 4.76457 -0.00489 0.00000 -0.21236 -0.21231 4.55226 R3 2.02889 -0.00126 0.00000 -0.00134 -0.00134 2.02755 R4 2.03113 -0.00125 0.00000 -0.00115 -0.00115 2.02998 R5 2.61342 -0.00502 0.00000 -0.00952 -0.00956 2.60386 R6 2.03400 -0.00062 0.00000 -0.00009 -0.00009 2.03391 R7 4.70852 -0.01385 0.00000 -0.15302 -0.15307 4.55545 R8 2.02909 -0.00035 0.00000 -0.00151 -0.00151 2.02758 R9 2.03173 -0.00067 0.00000 -0.00150 -0.00150 2.03023 R10 2.61155 -0.00547 0.00000 -0.00893 -0.00891 2.60264 R11 2.03225 -0.00060 0.00000 -0.00155 -0.00155 2.03070 R12 2.02898 -0.00056 0.00000 -0.00158 -0.00158 2.02740 R13 2.59728 -0.01218 0.00000 -0.00097 -0.00098 2.59629 R14 2.03358 -0.00087 0.00000 0.00002 0.00002 2.03360 R15 2.03153 -0.00129 0.00000 -0.00131 -0.00131 2.03022 R16 2.02862 -0.00118 0.00000 -0.00115 -0.00115 2.02747 A1 1.62826 0.00350 0.00000 0.05164 0.05184 1.68011 A2 2.10256 0.00025 0.00000 0.00298 0.00251 2.10507 A3 2.10136 -0.00008 0.00000 -0.00313 -0.00244 2.09893 A4 1.72748 -0.00031 0.00000 -0.00253 -0.00294 1.72454 A5 1.64209 -0.00535 0.00000 -0.04315 -0.04323 1.59886 A6 2.03292 0.00047 0.00000 -0.00243 -0.00273 2.03019 A7 2.16953 -0.00066 0.00000 -0.01291 -0.01303 2.15650 A8 2.05044 0.00026 0.00000 0.00439 0.00384 2.05428 A9 2.05242 -0.00021 0.00000 0.00135 0.00080 2.05322 A10 1.65375 0.00381 0.00000 0.03372 0.03394 1.68769 A11 2.09062 0.00039 0.00000 0.00582 0.00594 2.09656 A12 2.09573 -0.00045 0.00000 -0.00057 -0.00023 2.09550 A13 1.82603 -0.00356 0.00000 -0.03248 -0.03274 1.79330 A14 1.66406 -0.00568 0.00000 -0.04730 -0.04746 1.61660 A15 1.99219 0.00248 0.00000 0.01540 0.01404 2.00624 A16 1.60712 0.00563 0.00000 0.04447 0.04484 1.65196 A17 1.73596 -0.00758 0.00000 -0.06198 -0.06226 1.67370 A18 1.79703 -0.00327 0.00000 -0.02820 -0.02859 1.76844 A19 2.08754 -0.00076 0.00000 0.00019 0.00076 2.08830 A20 2.10229 0.00005 0.00000 0.00250 0.00270 2.10499 A21 1.99150 0.00297 0.00000 0.01747 0.01585 2.00735 A22 2.16181 0.00009 0.00000 -0.00940 -0.01002 2.15179 A23 2.05390 -0.00048 0.00000 -0.00021 -0.00053 2.05337 A24 2.05579 -0.00028 0.00000 0.00200 0.00166 2.05745 A25 1.61172 0.00276 0.00000 0.04939 0.04957 1.66128 A26 1.65494 -0.00513 0.00000 -0.04052 -0.04055 1.61439 A27 1.72694 0.00018 0.00000 -0.00182 -0.00222 1.72472 A28 2.09975 -0.00016 0.00000 -0.00211 -0.00164 2.09812 A29 2.10478 0.00039 0.00000 0.00197 0.00168 2.10646 A30 2.03382 0.00042 0.00000 -0.00265 -0.00291 2.03091 D1 1.43310 -0.00697 0.00000 -0.07539 -0.07544 1.35766 D2 -1.54696 -0.00243 0.00000 -0.02239 -0.02247 -1.56943 D3 -3.06240 -0.00513 0.00000 -0.04603 -0.04590 -3.10830 D4 0.24072 -0.00059 0.00000 0.00696 0.00707 0.24780 D5 -0.25444 -0.00281 0.00000 -0.05552 -0.05556 -0.31000 D6 3.04869 0.00173 0.00000 -0.00252 -0.00259 3.04610 D7 -0.00228 -0.00002 0.00000 0.00276 0.00263 0.00035 D8 -2.10861 0.00030 0.00000 0.00280 0.00330 -2.10531 D9 2.11784 0.00098 0.00000 0.01487 0.01511 2.13295 D10 -2.12377 -0.00100 0.00000 -0.01128 -0.01165 -2.13543 D11 2.05308 -0.00068 0.00000 -0.01124 -0.01098 2.04210 D12 -0.00365 0.00000 0.00000 0.00083 0.00084 -0.00282 D13 2.10633 -0.00027 0.00000 0.00093 0.00026 2.10659 D14 -0.00001 0.00005 0.00000 0.00097 0.00093 0.00093 D15 -2.05674 0.00073 0.00000 0.01304 0.01275 -2.04399 D16 -1.43581 0.00653 0.00000 0.08256 0.08251 -1.35331 D17 2.93020 0.00822 0.00000 0.09795 0.09786 3.02806 D18 0.29176 0.00209 0.00000 0.04739 0.04727 0.33903 D19 1.54407 0.00202 0.00000 0.02977 0.02983 1.57390 D20 -0.37310 0.00371 0.00000 0.04515 0.04517 -0.32792 D21 -3.01154 -0.00242 0.00000 -0.00541 -0.00542 -3.01695 D22 -0.01722 0.00035 0.00000 0.00141 0.00161 -0.01561 D23 2.08558 -0.00029 0.00000 0.00246 0.00176 2.08733 D24 -2.14518 -0.00074 0.00000 -0.00901 -0.00842 -2.15360 D25 2.12024 0.00121 0.00000 0.01124 0.01093 2.13117 D26 -2.06015 0.00057 0.00000 0.01229 0.01108 -2.04907 D27 -0.00772 0.00012 0.00000 0.00082 0.00090 -0.00682 D28 -2.12652 0.00108 0.00000 0.00386 0.00457 -2.12195 D29 -0.02373 0.00044 0.00000 0.00491 0.00472 -0.01901 D30 2.02870 -0.00002 0.00000 -0.00656 -0.00546 2.02325 D31 1.50507 -0.00743 0.00000 -0.09075 -0.09073 1.41435 D32 -1.46894 -0.00266 0.00000 -0.03678 -0.03687 -1.50580 D33 -0.27718 -0.00181 0.00000 -0.04501 -0.04492 -0.32210 D34 3.03200 0.00295 0.00000 0.00896 0.00893 3.04093 D35 -2.92171 -0.00777 0.00000 -0.09574 -0.09564 -3.01736 D36 0.38747 -0.00300 0.00000 -0.04177 -0.04179 0.34568 D37 -1.49685 0.00867 0.00000 0.08595 0.08589 -1.41096 D38 0.19561 0.00432 0.00000 0.06789 0.06788 0.26349 D39 3.00905 0.00671 0.00000 0.05750 0.05734 3.06639 D40 1.47699 0.00388 0.00000 0.03173 0.03171 1.50871 D41 -3.11374 -0.00047 0.00000 0.01366 0.01371 -3.10003 D42 -0.30029 0.00192 0.00000 0.00327 0.00316 -0.29713 Item Value Threshold Converged? Maximum Force 0.013854 0.000450 NO RMS Force 0.003947 0.000300 NO Maximum Displacement 0.141317 0.001800 NO RMS Displacement 0.055902 0.001200 NO Predicted change in Energy=-1.065144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616831 -2.525807 0.323726 2 6 0 1.309026 -1.343509 0.208925 3 6 0 0.897301 -0.160913 0.783875 4 6 0 -0.808950 0.360740 -0.837164 5 6 0 -0.574716 -0.755612 -1.609001 6 6 0 -1.075328 -1.999130 -1.307918 7 1 0 0.996785 -3.426519 -0.118473 8 1 0 2.100974 -1.295980 -0.518385 9 1 0 0.190971 -0.690212 -2.362336 10 1 0 -1.867255 -2.103687 -0.589489 11 1 0 -0.924369 -2.826292 -1.974334 12 1 0 -0.121446 -2.648207 1.094381 13 1 0 1.530573 0.704473 0.747889 14 1 0 0.192618 -0.173385 1.594736 15 1 0 -1.626641 0.362973 -0.139926 16 1 0 -0.493882 1.330808 -1.169903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374824 0.000000 3 C 2.425515 1.377904 0.000000 4 C 3.422378 2.912832 2.410639 0.000000 5 C 2.879029 2.683088 2.871647 1.377258 0.000000 6 C 2.408954 2.900999 3.412610 2.421064 1.373899 7 H 1.072934 2.131575 3.389441 4.256821 3.438754 8 H 2.103403 1.076299 2.105490 3.363629 2.939516 9 H 3.281112 2.878928 3.267676 2.104873 1.076135 10 H 2.680081 3.362157 3.647365 2.693465 2.127762 11 H 2.783285 3.457357 4.246227 3.385801 2.131535 12 H 1.074218 2.128971 2.705715 3.641057 3.331013 13 H 3.383718 2.129271 1.072950 2.846738 3.481238 14 H 2.707271 2.129796 1.074351 2.683760 3.345403 15 H 3.686895 3.413491 2.738275 1.074600 2.125080 16 H 4.282300 3.507651 2.824512 1.072853 2.133656 6 7 8 9 10 6 C 0.000000 7 H 2.783141 0.000000 8 H 3.347637 2.432767 0.000000 9 H 2.104418 3.629274 2.723090 0.000000 10 H 1.074348 3.189744 4.050221 3.062221 0.000000 11 H 1.072891 2.737760 3.689762 2.440772 1.824552 12 H 2.665002 1.824069 3.060830 3.985002 2.485915 13 H 4.280950 4.254481 2.435286 3.662401 4.606472 14 H 3.656014 3.763596 3.060609 3.990681 3.569311 15 H 2.692152 4.609021 4.097618 3.058108 2.518812 16 H 3.383136 5.095071 3.749369 2.444472 3.744167 11 12 13 14 15 11 H 0.000000 12 H 3.177014 0.000000 13 H 5.089552 3.753623 0.000000 14 H 4.585176 2.544354 1.810500 0.000000 15 H 3.745618 3.585573 3.297399 2.570299 0.000000 16 H 4.256043 4.593283 2.858083 3.221351 1.811270 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 1.215459 1.196746 -0.204693 2 6 0 1.356889 -0.013353 0.432331 3 6 0 1.179381 -1.228471 -0.192648 4 6 0 -1.231044 -1.196388 -0.190263 5 6 0 -1.325933 0.016173 0.455902 6 6 0 -1.193253 1.224374 -0.184602 7 1 0 1.394698 2.114957 0.320615 8 1 0 1.419191 -0.008880 1.506816 9 1 0 -1.303706 0.011798 1.531799 10 1 0 -1.248407 1.277102 -1.256237 11 1 0 -1.342781 2.144806 0.346003 12 1 0 1.237266 1.249609 -1.277388 13 1 0 1.404556 -2.139506 0.327479 14 1 0 1.226634 -1.294687 -1.263914 15 1 0 -1.343075 -1.239930 -1.258120 16 1 0 -1.453372 -2.109756 0.326788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4636285 3.3912620 2.2348598 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 224.3035263979 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= 7.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000548 0.000710 -0.004810 Ang= -0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724187. 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) = -231.589195530 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005160409 0.007979412 -0.010778554 2 6 0.003830913 -0.006338424 0.014560256 3 6 -0.007406253 0.000916452 -0.008127702 4 6 0.010860852 -0.004187594 0.005945735 5 6 -0.017096864 0.000644609 -0.004689464 6 6 0.013477324 0.001646433 0.006241809 7 1 -0.001321264 0.000581824 -0.000829499 8 1 0.001258462 -0.000595216 0.002061202 9 1 -0.003310268 0.000520802 -0.002407340 10 1 -0.000131923 0.000256312 -0.001297423 11 1 0.001860828 -0.000467445 0.001964747 12 1 0.000508402 0.000066017 -0.000608964 13 1 -0.002734192 0.001814346 -0.004594917 14 1 -0.001106729 -0.000816995 -0.001369857 15 1 0.001793254 -0.001131885 0.001689414 16 1 0.004677866 -0.000888646 0.002240557 ------------------------------------------------------------------- Cartesian Forces: Max 0.017096864 RMS 0.005420956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010456037 RMS 0.002748056 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 --- -0.06282 0.00610 0.01048 0.01680 0.01980 Eigenvalues --- 0.02091 0.03670 0.04833 0.05129 0.05433 Eigenvalues --- 0.05735 0.05955 0.06302 0.06389 0.07131 Eigenvalues --- 0.07210 0.07719 0.07872 0.08012 0.08098 Eigenvalues --- 0.08762 0.09159 0.11142 0.13957 0.15611 Eigenvalues --- 0.15648 0.18296 0.22016 0.36031 0.36031 Eigenvalues --- 0.36031 0.36038 0.36056 0.36057 0.36058 Eigenvalues --- 0.36065 0.36368 0.36416 0.39519 0.40078 Eigenvalues --- 0.41611 0.453421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D42 A16 1 0.61712 -0.61263 -0.13373 -0.12945 -0.12621 R1 R13 A1 R5 A25 1 0.11976 0.11874 0.11578 -0.11553 0.11517 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05242 0.11976 -0.00369 -0.06282 2 R2 -0.62818 -0.61263 0.00052 0.00610 3 R3 0.00355 0.00042 -0.02052 0.01048 4 R4 0.00294 0.00019 -0.00064 0.01680 5 R5 -0.04662 -0.11553 0.00073 0.01980 6 R6 0.00004 0.00255 -0.00230 0.02091 7 R7 0.60193 0.61712 0.00032 0.03670 8 R8 -0.00281 -0.00349 0.00421 0.04833 9 R9 -0.00232 -0.00111 0.00140 0.05129 10 R10 -0.04918 -0.11504 -0.00067 0.05433 11 R11 -0.00234 -0.00086 0.00175 0.05735 12 R12 -0.00280 -0.00269 -0.00878 0.05955 13 R13 0.05170 0.11874 -0.00037 0.06302 14 R14 0.00005 0.00275 0.00033 0.06389 15 R15 0.00293 0.00034 0.00231 0.07131 16 R16 0.00355 0.00026 0.00078 0.07210 17 A1 0.11903 0.11578 0.00069 0.07719 18 A2 -0.01861 -0.01555 -0.00133 0.07872 19 A3 -0.01414 -0.01552 -0.00015 0.08012 20 A4 -0.00005 -0.01271 -0.00195 0.08098 21 A5 0.01786 0.00224 -0.00070 0.08762 22 A6 -0.01383 -0.00515 -0.00075 0.09159 23 A7 0.00154 -0.01393 -0.00356 0.11142 24 A8 -0.00936 0.00214 0.00020 0.13957 25 A9 0.00897 0.01187 0.00024 0.15611 26 A10 -0.10282 -0.10016 -0.00020 0.15648 27 A11 0.02025 0.02070 -0.00031 0.18296 28 A12 0.02341 0.02256 0.00033 0.22016 29 A13 0.01061 0.02647 -0.00028 0.36031 30 A14 -0.03665 -0.03878 0.00004 0.36031 31 A15 0.01371 0.00690 -0.00024 0.36031 32 A16 -0.12764 -0.12621 -0.00082 0.36038 33 A17 -0.00576 -0.00856 -0.00038 0.36056 34 A18 0.00425 0.02030 0.00004 0.36057 35 A19 0.01929 0.02017 -0.00010 0.36058 36 A20 0.02247 0.02307 -0.00089 0.36065 37 A21 0.01520 0.00748 0.00000 0.36368 38 A22 0.00038 -0.01457 -0.00067 0.36416 39 A23 0.00929 0.01154 0.00102 0.39519 40 A24 -0.00859 0.00354 0.00174 0.40078 41 A25 0.11834 0.11517 -0.00032 0.41611 42 A26 0.01660 0.00413 -0.00951 0.45342 43 A27 0.00169 -0.01215 0.000001000.00000 44 A28 -0.01330 -0.01456 0.000001000.00000 45 A29 -0.01863 -0.01635 0.000001000.00000 46 A30 -0.01388 -0.00534 0.000001000.00000 47 D1 0.04056 0.04351 0.000001000.00000 48 D2 0.03319 0.04154 0.000001000.00000 49 D3 0.11153 0.09813 0.000001000.00000 50 D4 0.10416 0.09616 0.000001000.00000 51 D5 -0.04901 -0.02561 0.000001000.00000 52 D6 -0.05639 -0.02758 0.000001000.00000 53 D7 0.00114 0.00267 0.000001000.00000 54 D8 0.00003 0.00480 0.000001000.00000 55 D9 0.01070 0.01099 0.000001000.00000 56 D10 -0.00966 -0.00759 0.000001000.00000 57 D11 -0.01078 -0.00547 0.000001000.00000 58 D12 -0.00010 0.00073 0.000001000.00000 59 D13 0.00106 -0.00137 0.000001000.00000 60 D14 -0.00006 0.00075 0.000001000.00000 61 D15 0.01062 0.00695 0.000001000.00000 62 D16 0.07637 0.06837 0.000001000.00000 63 D17 0.12432 0.09539 0.000001000.00000 64 D18 -0.02354 -0.03261 0.000001000.00000 65 D19 0.08165 0.06923 0.000001000.00000 66 D20 0.12960 0.09625 0.000001000.00000 67 D21 -0.01827 -0.03175 0.000001000.00000 68 D22 -0.00494 -0.00251 0.000001000.00000 69 D23 -0.00763 -0.00448 0.000001000.00000 70 D24 0.00756 0.00536 0.000001000.00000 71 D25 -0.01592 -0.00754 0.000001000.00000 72 D26 -0.01861 -0.00951 0.000001000.00000 73 D27 -0.00342 0.00033 0.000001000.00000 74 D28 -0.01004 -0.00672 0.000001000.00000 75 D29 -0.01273 -0.00870 0.000001000.00000 76 D30 0.00246 0.00115 0.000001000.00000 77 D31 -0.05473 -0.05079 0.000001000.00000 78 D32 -0.05943 -0.05413 0.000001000.00000 79 D33 0.02396 0.03015 0.000001000.00000 80 D34 0.01925 0.02681 0.000001000.00000 81 D35 -0.12551 -0.10142 0.000001000.00000 82 D36 -0.13021 -0.10476 0.000001000.00000 83 D37 -0.07575 -0.07921 0.000001000.00000 84 D38 0.01201 -0.00809 0.000001000.00000 85 D39 -0.14816 -0.13373 0.000001000.00000 86 D40 -0.06891 -0.07492 0.000001000.00000 87 D41 0.01885 -0.00380 0.000001000.00000 88 D42 -0.14132 -0.12945 0.000001000.00000 RFO step: Lambda0=2.162439416D-04 Lambda=-1.71924905D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.05402490 RMS(Int)= 0.00139558 Iteration 2 RMS(Cart)= 0.00202715 RMS(Int)= 0.00034533 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00034532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59804 -0.00600 0.00000 0.00316 0.00316 2.60120 R2 4.55226 -0.00542 0.00000 -0.20168 -0.20169 4.35058 R3 2.02755 -0.00061 0.00000 -0.00046 -0.00046 2.02709 R4 2.02998 -0.00079 0.00000 -0.00102 -0.00102 2.02896 R5 2.60386 -0.00244 0.00000 -0.00360 -0.00366 2.60020 R6 2.03391 -0.00049 0.00000 -0.00044 -0.00044 2.03347 R7 4.55545 -0.01046 0.00000 -0.17300 -0.17299 4.38245 R8 2.02758 0.00000 0.00000 -0.00041 -0.00041 2.02717 R9 2.03023 -0.00030 0.00000 -0.00081 -0.00081 2.02942 R10 2.60264 -0.00294 0.00000 -0.00352 -0.00346 2.59918 R11 2.03070 -0.00027 0.00000 -0.00095 -0.00095 2.02975 R12 2.02740 -0.00012 0.00000 -0.00048 -0.00048 2.02692 R13 2.59629 -0.00584 0.00000 0.00362 0.00362 2.59991 R14 2.03360 -0.00064 0.00000 -0.00025 -0.00025 2.03335 R15 2.03022 -0.00080 0.00000 -0.00106 -0.00106 2.02916 R16 2.02747 -0.00060 0.00000 -0.00043 -0.00043 2.02704 A1 1.68011 0.00277 0.00000 0.05018 0.05010 1.73020 A2 2.10507 0.00004 0.00000 0.00110 0.00020 2.10527 A3 2.09893 -0.00021 0.00000 -0.00628 -0.00579 2.09313 A4 1.72454 0.00038 0.00000 0.00802 0.00780 1.73234 A5 1.59886 -0.00338 0.00000 -0.03232 -0.03225 1.56661 A6 2.03019 0.00019 0.00000 -0.00429 -0.00436 2.02583 A7 2.15650 -0.00047 0.00000 -0.01223 -0.01226 2.14424 A8 2.05428 -0.00019 0.00000 0.00038 -0.00017 2.05411 A9 2.05322 0.00004 0.00000 0.00245 0.00183 2.05505 A10 1.68769 0.00292 0.00000 0.03982 0.03974 1.72743 A11 2.09656 0.00026 0.00000 0.00425 0.00435 2.10091 A12 2.09550 -0.00028 0.00000 -0.00232 -0.00177 2.09373 A13 1.79330 -0.00210 0.00000 -0.02255 -0.02274 1.77056 A14 1.61660 -0.00397 0.00000 -0.04239 -0.04237 1.57423 A15 2.00624 0.00127 0.00000 0.00761 0.00676 2.01300 A16 1.65196 0.00419 0.00000 0.05175 0.05187 1.70382 A17 1.67370 -0.00560 0.00000 -0.06049 -0.06059 1.61311 A18 1.76844 -0.00167 0.00000 -0.01660 -0.01696 1.75148 A19 2.08830 -0.00030 0.00000 -0.00044 0.00035 2.08865 A20 2.10499 -0.00002 0.00000 0.00120 0.00127 2.10626 A21 2.00735 0.00150 0.00000 0.00868 0.00761 2.01495 A22 2.15179 -0.00010 0.00000 -0.00966 -0.01042 2.14138 A23 2.05337 -0.00007 0.00000 0.00141 0.00116 2.05453 A24 2.05745 -0.00051 0.00000 -0.00162 -0.00185 2.05560 A25 1.66128 0.00267 0.00000 0.05216 0.05210 1.71339 A26 1.61439 -0.00349 0.00000 -0.03289 -0.03274 1.58164 A27 1.72472 0.00056 0.00000 0.00783 0.00750 1.73222 A28 2.09812 -0.00030 0.00000 -0.00591 -0.00567 2.09245 A29 2.10646 0.00013 0.00000 0.00048 -0.00019 2.10627 A30 2.03091 0.00021 0.00000 -0.00426 -0.00434 2.02656 D1 1.35766 -0.00548 0.00000 -0.08127 -0.08145 1.27621 D2 -1.56943 -0.00206 0.00000 -0.02978 -0.03000 -1.59942 D3 -3.10830 -0.00325 0.00000 -0.03942 -0.03942 3.13546 D4 0.24780 0.00018 0.00000 0.01206 0.01203 0.25983 D5 -0.31000 -0.00314 0.00000 -0.07237 -0.07236 -0.38236 D6 3.04610 0.00028 0.00000 -0.02088 -0.02091 3.02520 D7 0.00035 -0.00003 0.00000 0.00179 0.00153 0.00188 D8 -2.10531 0.00046 0.00000 0.00663 0.00700 -2.09831 D9 2.13295 0.00086 0.00000 0.01644 0.01688 2.14984 D10 -2.13543 -0.00086 0.00000 -0.01387 -0.01458 -2.15001 D11 2.04210 -0.00037 0.00000 -0.00904 -0.00911 2.03299 D12 -0.00282 0.00003 0.00000 0.00077 0.00077 -0.00205 D13 2.10659 -0.00046 0.00000 -0.00431 -0.00494 2.10164 D14 0.00093 0.00003 0.00000 0.00053 0.00053 0.00146 D15 -2.04399 0.00043 0.00000 0.01033 0.01041 -2.03358 D16 -1.35331 0.00520 0.00000 0.08468 0.08470 -1.26861 D17 3.02806 0.00572 0.00000 0.08433 0.08428 3.11234 D18 0.33903 0.00224 0.00000 0.05840 0.05836 0.39739 D19 1.57390 0.00175 0.00000 0.03299 0.03299 1.60689 D20 -0.32792 0.00227 0.00000 0.03264 0.03257 -0.29535 D21 -3.01695 -0.00120 0.00000 0.00671 0.00665 -3.01030 D22 -0.01561 0.00021 0.00000 0.00172 0.00207 -0.01354 D23 2.08733 -0.00026 0.00000 0.00056 -0.00006 2.08727 D24 -2.15360 -0.00061 0.00000 -0.01079 -0.01042 -2.16402 D25 2.13117 0.00090 0.00000 0.01356 0.01356 2.14472 D26 -2.04907 0.00043 0.00000 0.01240 0.01142 -2.03765 D27 -0.00682 0.00008 0.00000 0.00105 0.00107 -0.00575 D28 -2.12195 0.00079 0.00000 0.00612 0.00689 -2.11506 D29 -0.01901 0.00032 0.00000 0.00497 0.00476 -0.01425 D30 2.02325 -0.00003 0.00000 -0.00638 -0.00560 2.01765 D31 1.41435 -0.00619 0.00000 -0.09821 -0.09822 1.31612 D32 -1.50580 -0.00252 0.00000 -0.04568 -0.04572 -1.55152 D33 -0.32210 -0.00210 0.00000 -0.05827 -0.05826 -0.38036 D34 3.04093 0.00157 0.00000 -0.00574 -0.00576 3.03518 D35 -3.01736 -0.00551 0.00000 -0.08458 -0.08447 -3.10182 D36 0.34568 -0.00183 0.00000 -0.03205 -0.03196 0.31372 D37 -1.41096 0.00681 0.00000 0.09596 0.09596 -1.31500 D38 0.26349 0.00428 0.00000 0.08771 0.08760 0.35109 D39 3.06639 0.00442 0.00000 0.05359 0.05347 3.11986 D40 1.50871 0.00318 0.00000 0.04367 0.04378 1.55248 D41 -3.10003 0.00065 0.00000 0.03542 0.03542 -3.06461 D42 -0.29713 0.00079 0.00000 0.00130 0.00129 -0.29584 Item Value Threshold Converged? Maximum Force 0.010456 0.000450 NO RMS Force 0.002748 0.000300 NO Maximum Displacement 0.152494 0.001800 NO RMS Displacement 0.054147 0.001200 NO Predicted change in Energy=-8.189625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582542 -2.509538 0.284933 2 6 0 1.313249 -1.344579 0.224315 3 6 0 0.867234 -0.155246 0.753312 4 6 0 -0.769720 0.345334 -0.811297 5 6 0 -0.590662 -0.752521 -1.620282 6 6 0 -1.033424 -2.008985 -1.276587 7 1 0 0.962684 -3.415969 -0.144652 8 1 0 2.140270 -1.308230 -0.463166 9 1 0 0.127303 -0.674620 -2.417929 10 1 0 -1.801616 -2.121274 -0.534776 11 1 0 -0.893950 -2.839265 -1.941258 12 1 0 -0.180716 -2.624894 1.031200 13 1 0 1.481397 0.723068 0.707274 14 1 0 0.127434 -0.158424 1.531767 15 1 0 -1.545945 0.337833 -0.068931 16 1 0 -0.443588 1.317052 -1.127318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376494 0.000000 3 C 2.417254 1.375965 0.000000 4 C 3.343744 2.875249 2.319095 0.000000 5 C 2.844884 2.716237 2.848885 1.375429 0.000000 6 C 2.302226 2.863741 3.342056 2.414302 1.375815 7 H 1.072692 2.133000 3.383454 4.194406 3.418234 8 H 2.104593 1.076065 2.104711 3.365042 3.017568 9 H 3.298429 2.972670 3.297578 2.103859 1.076003 10 H 2.550859 3.298766 3.556290 2.688016 2.125611 11 H 2.691594 3.434461 4.191234 3.381408 2.132959 12 H 1.073678 2.126547 2.697143 3.544570 3.271727 13 H 3.381724 2.129951 1.072731 2.741581 3.447943 14 H 2.699899 2.126629 1.073920 2.559024 3.286948 15 H 3.572562 3.330389 2.596660 1.074099 2.123235 16 H 4.205971 3.463765 2.724462 1.072598 2.132551 6 7 8 9 10 6 C 0.000000 7 H 2.691714 0.000000 8 H 3.350380 2.435308 0.000000 9 H 2.104871 3.657957 2.876560 0.000000 10 H 1.073784 3.077302 4.025498 3.059380 0.000000 11 H 1.072663 2.647163 3.706119 2.440464 1.821417 12 H 2.536205 1.820932 3.058384 3.974285 2.309379 13 H 4.210005 4.257520 2.435203 3.681576 4.517870 14 H 3.557952 3.757609 3.058319 3.983285 3.441601 15 H 2.688618 4.515527 4.056245 3.056568 2.515867 16 H 3.381229 5.034355 3.742931 2.440973 3.743986 11 12 13 14 15 11 H 0.000000 12 H 3.064338 0.000000 13 H 5.034602 3.751853 0.000000 14 H 4.504669 2.535547 1.813844 0.000000 15 H 3.744951 3.442657 3.148921 2.368269 0.000000 16 H 4.259143 4.501916 2.724723 3.094160 1.815005 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 1.151067 1.203715 -0.196795 2 6 0 1.369224 -0.003321 0.427869 3 6 0 1.148692 -1.213524 -0.188617 4 6 0 -1.170378 -1.202824 -0.187493 5 6 0 -1.346932 0.004428 0.447467 6 6 0 -1.151106 1.211397 -0.183204 7 1 0 1.329733 2.126582 0.319987 8 1 0 1.481858 0.000593 1.498016 9 1 0 -1.394598 0.002238 1.522412 10 1 0 -1.168908 1.263888 -1.255556 11 1 0 -1.317360 2.134345 0.337499 12 1 0 1.140423 1.257742 -1.269061 13 1 0 1.357578 -2.130841 0.326794 14 1 0 1.151562 -1.277767 -1.260610 15 1 0 -1.216562 -1.251524 -1.259493 16 1 0 -1.367137 -2.124488 0.324649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4929294 3.5328388 2.2968313 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 226.1952440438 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= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000169 0.001293 -0.004668 Ang= -0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724425. 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) = -231.596955854 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006689353 0.004926628 -0.010122823 2 6 0.002901877 -0.003137176 0.010798650 3 6 -0.005943461 0.000953632 -0.007194424 4 6 0.009221645 -0.003268520 0.004627327 5 6 -0.012262888 0.001864365 -0.002962953 6 6 0.012014527 -0.000817140 0.006731323 7 1 -0.000254139 0.000122675 0.000070225 8 1 0.001075760 -0.000410138 0.001636237 9 1 -0.002658083 0.000512375 -0.001890119 10 1 -0.001467867 0.000337888 -0.002091600 11 1 0.000614850 -0.000145533 0.000665891 12 1 0.001679365 -0.000618069 0.001025092 13 1 -0.001275540 0.000891339 -0.002317315 14 1 0.000475874 -0.000662765 0.000133751 15 1 0.000271896 -0.000145649 -0.000039850 16 1 0.002295537 -0.000403913 0.000930589 ------------------------------------------------------------------- Cartesian Forces: Max 0.012262888 RMS 0.004344658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005933623 RMS 0.001669605 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 --- -0.06293 0.00609 0.01388 0.01597 0.02004 Eigenvalues --- 0.02136 0.03800 0.04811 0.05165 0.05299 Eigenvalues --- 0.05876 0.06193 0.06302 0.06378 0.06978 Eigenvalues --- 0.07132 0.07846 0.08002 0.08128 0.08154 Eigenvalues --- 0.08899 0.09084 0.11376 0.14632 0.15418 Eigenvalues --- 0.15457 0.18625 0.21956 0.36031 0.36031 Eigenvalues --- 0.36031 0.36038 0.36057 0.36057 0.36058 Eigenvalues --- 0.36065 0.36368 0.36416 0.39454 0.40081 Eigenvalues --- 0.41579 0.453481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D42 A16 1 0.62344 -0.60818 0.12999 0.12806 0.12123 R1 R13 A1 A25 R5 1 -0.11971 -0.11875 -0.11771 -0.11739 0.11509 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05255 -0.11971 0.00068 -0.06293 2 R2 -0.61881 0.62344 0.00032 0.00609 3 R3 0.00364 -0.00044 -0.01359 0.01388 4 R4 0.00304 -0.00018 -0.00054 0.01597 5 R5 -0.04562 0.11509 0.00069 0.02004 6 R6 0.00006 -0.00254 -0.00261 0.02136 7 R7 0.61249 -0.60818 0.00019 0.03800 8 R8 -0.00273 0.00349 0.00277 0.04811 9 R9 -0.00225 0.00115 -0.00005 0.05165 10 R10 -0.04909 0.11478 0.00116 0.05299 11 R11 -0.00226 0.00091 0.00105 0.05876 12 R12 -0.00272 0.00269 0.00315 0.06193 13 R13 0.05196 -0.11875 0.00052 0.06302 14 R14 0.00006 -0.00275 0.00147 0.06378 15 R15 0.00303 -0.00031 -0.00002 0.06978 16 R16 0.00364 -0.00028 -0.00236 0.07132 17 A1 0.11610 -0.11771 0.00014 0.07846 18 A2 -0.02176 0.01668 0.00041 0.08002 19 A3 -0.01520 0.01690 0.00015 0.08128 20 A4 0.00030 0.01292 0.00072 0.08154 21 A5 0.02134 -0.00170 0.00050 0.08899 22 A6 -0.01444 0.00672 -0.00032 0.09084 23 A7 0.00181 0.01700 -0.00171 0.11376 24 A8 -0.00872 -0.00341 -0.00023 0.14632 25 A9 0.00904 -0.01309 0.00008 0.15418 26 A10 -0.10456 0.09574 -0.00002 0.15457 27 A11 0.01912 -0.02018 -0.00006 0.18625 28 A12 0.02199 -0.02084 0.00001 0.21956 29 A13 0.01228 -0.02448 -0.00017 0.36031 30 A14 -0.03490 0.04067 0.00002 0.36031 31 A15 0.01252 -0.00596 -0.00021 0.36031 32 A16 -0.13107 0.12123 -0.00042 0.36038 33 A17 -0.00215 0.01115 0.00001 0.36057 34 A18 0.00585 -0.01808 0.00002 0.36057 35 A19 0.01627 -0.01827 -0.00003 0.36058 36 A20 0.02261 -0.02280 -0.00045 0.36065 37 A21 0.01449 -0.00672 0.00002 0.36368 38 A22 0.00144 0.01774 -0.00037 0.36416 39 A23 0.00868 -0.01252 0.00022 0.39454 40 A24 -0.00809 -0.00517 -0.00005 0.40081 41 A25 0.11565 -0.11739 -0.00007 0.41579 42 A26 0.01922 -0.00303 -0.00443 0.45348 43 A27 0.00275 0.01202 0.000001000.00000 44 A28 -0.01358 0.01535 0.000001000.00000 45 A29 -0.02272 0.01812 0.000001000.00000 46 A30 -0.01449 0.00702 0.000001000.00000 47 D1 0.04497 -0.03950 0.000001000.00000 48 D2 0.03436 -0.03954 0.000001000.00000 49 D3 0.11510 -0.09642 0.000001000.00000 50 D4 0.10448 -0.09646 0.000001000.00000 51 D5 -0.04557 0.02859 0.000001000.00000 52 D6 -0.05619 0.02855 0.000001000.00000 53 D7 0.00183 -0.00382 0.000001000.00000 54 D8 0.00113 -0.00754 0.000001000.00000 55 D9 0.01201 -0.01524 0.000001000.00000 56 D10 -0.01016 0.01007 0.000001000.00000 57 D11 -0.01087 0.00635 0.000001000.00000 58 D12 0.00002 -0.00135 0.000001000.00000 59 D13 0.00065 0.00256 0.000001000.00000 60 D14 -0.00005 -0.00116 0.000001000.00000 61 D15 0.01083 -0.00886 0.000001000.00000 62 D16 0.07140 -0.07126 0.000001000.00000 63 D17 0.11990 -0.09858 0.000001000.00000 64 D18 -0.02699 0.02891 0.000001000.00000 65 D19 0.07947 -0.06983 0.000001000.00000 66 D20 0.12797 -0.09715 0.000001000.00000 67 D21 -0.01892 0.03034 0.000001000.00000 68 D22 -0.00597 0.00389 0.000001000.00000 69 D23 -0.00652 0.00277 0.000001000.00000 70 D24 0.00866 -0.00411 0.000001000.00000 71 D25 -0.01794 0.00769 0.000001000.00000 72 D26 -0.01849 0.00657 0.000001000.00000 73 D27 -0.00331 -0.00031 0.000001000.00000 74 D28 -0.01176 0.00830 0.000001000.00000 75 D29 -0.01231 0.00718 0.000001000.00000 76 D30 0.00287 0.00030 0.000001000.00000 77 D31 -0.04886 0.05362 0.000001000.00000 78 D32 -0.05624 0.05446 0.000001000.00000 79 D33 0.02777 -0.02731 0.000001000.00000 80 D34 0.02040 -0.02647 0.000001000.00000 81 D35 -0.12116 0.10460 0.000001000.00000 82 D36 -0.12853 0.10544 0.000001000.00000 83 D37 -0.08007 0.07303 0.000001000.00000 84 D38 0.00808 0.00315 0.000001000.00000 85 D39 -0.15224 0.12999 0.000001000.00000 86 D40 -0.07021 0.07111 0.000001000.00000 87 D41 0.01794 0.00123 0.000001000.00000 88 D42 -0.14238 0.12806 0.000001000.00000 RFO step: Lambda0=7.374460622D-06 Lambda=-8.87581648D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.04989814 RMS(Int)= 0.00156803 Iteration 2 RMS(Cart)= 0.00234417 RMS(Int)= 0.00037695 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00037694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60120 -0.00216 0.00000 0.00470 0.00468 2.60588 R2 4.35058 -0.00421 0.00000 -0.18630 -0.18633 4.16424 R3 2.02709 -0.00022 0.00000 0.00021 0.00021 2.02730 R4 2.02896 -0.00041 0.00000 -0.00072 -0.00072 2.02824 R5 2.60020 -0.00154 0.00000 0.00012 0.00003 2.60023 R6 2.03347 -0.00023 0.00000 -0.00008 -0.00008 2.03339 R7 4.38245 -0.00593 0.00000 -0.19559 -0.19557 4.18689 R8 2.02717 0.00010 0.00000 0.00014 0.00014 2.02731 R9 2.02942 -0.00023 0.00000 -0.00097 -0.00097 2.02845 R10 2.59918 -0.00190 0.00000 0.00040 0.00050 2.59969 R11 2.02975 -0.00022 0.00000 -0.00115 -0.00115 2.02860 R12 2.02692 0.00006 0.00000 0.00022 0.00022 2.02714 R13 2.59991 -0.00215 0.00000 0.00539 0.00541 2.60532 R14 2.03335 -0.00034 0.00000 0.00007 0.00007 2.03342 R15 2.02916 -0.00043 0.00000 -0.00082 -0.00082 2.02834 R16 2.02704 -0.00022 0.00000 0.00018 0.00018 2.02722 A1 1.73020 0.00168 0.00000 0.04822 0.04782 1.77802 A2 2.10527 -0.00017 0.00000 -0.00358 -0.00508 2.10019 A3 2.09313 -0.00033 0.00000 -0.00949 -0.00970 2.08344 A4 1.73234 0.00067 0.00000 0.01852 0.01857 1.75091 A5 1.56661 -0.00092 0.00000 -0.00836 -0.00812 1.55850 A6 2.02583 -0.00006 0.00000 -0.00914 -0.00948 2.01634 A7 2.14424 -0.00038 0.00000 -0.01315 -0.01316 2.13108 A8 2.05411 -0.00006 0.00000 0.00008 -0.00059 2.05352 A9 2.05505 -0.00008 0.00000 0.00058 -0.00015 2.05490 A10 1.72743 0.00180 0.00000 0.04689 0.04651 1.77394 A11 2.10091 0.00007 0.00000 0.00000 -0.00016 2.10075 A12 2.09373 -0.00032 0.00000 -0.00646 -0.00606 2.08767 A13 1.77056 -0.00094 0.00000 -0.01246 -0.01248 1.75808 A14 1.57423 -0.00162 0.00000 -0.02363 -0.02342 1.55081 A15 2.01300 0.00050 0.00000 0.00073 0.00043 2.01343 A16 1.70382 0.00256 0.00000 0.06075 0.06060 1.76442 A17 1.61311 -0.00287 0.00000 -0.04656 -0.04642 1.56669 A18 1.75148 -0.00046 0.00000 -0.00390 -0.00418 1.74731 A19 2.08865 -0.00020 0.00000 -0.00422 -0.00356 2.08510 A20 2.10626 -0.00013 0.00000 -0.00236 -0.00273 2.10354 A21 2.01495 0.00057 0.00000 0.00091 0.00051 2.01546 A22 2.14138 -0.00032 0.00000 -0.01185 -0.01295 2.12843 A23 2.05453 -0.00004 0.00000 0.00046 0.00032 2.05485 A24 2.05560 -0.00020 0.00000 -0.00140 -0.00154 2.05407 A25 1.71339 0.00207 0.00000 0.05529 0.05497 1.76836 A26 1.58164 -0.00132 0.00000 -0.01326 -0.01286 1.56878 A27 1.73222 0.00064 0.00000 0.01740 0.01720 1.74942 A28 2.09245 -0.00037 0.00000 -0.00935 -0.00991 2.08254 A29 2.10627 -0.00016 0.00000 -0.00400 -0.00529 2.10098 A30 2.02656 -0.00002 0.00000 -0.00908 -0.00941 2.01716 D1 1.27621 -0.00344 0.00000 -0.08950 -0.08979 1.18642 D2 -1.59942 -0.00119 0.00000 -0.03504 -0.03525 -1.63467 D3 3.13546 -0.00156 0.00000 -0.03622 -0.03654 3.09893 D4 0.25983 0.00069 0.00000 0.01825 0.01801 0.27784 D5 -0.38236 -0.00329 0.00000 -0.10624 -0.10612 -0.48847 D6 3.02520 -0.00104 0.00000 -0.05177 -0.05157 2.97362 D7 0.00188 -0.00004 0.00000 0.00135 0.00090 0.00278 D8 -2.09831 0.00036 0.00000 0.00779 0.00784 -2.09047 D9 2.14984 0.00057 0.00000 0.01788 0.01837 2.16821 D10 -2.15001 -0.00056 0.00000 -0.01491 -0.01580 -2.16581 D11 2.03299 -0.00016 0.00000 -0.00846 -0.00887 2.02412 D12 -0.00205 0.00005 0.00000 0.00163 0.00166 -0.00038 D13 2.10164 -0.00039 0.00000 -0.00553 -0.00603 2.09562 D14 0.00146 0.00001 0.00000 0.00091 0.00091 0.00237 D15 -2.03358 0.00022 0.00000 0.01100 0.01144 -2.02214 D16 -1.26861 0.00328 0.00000 0.08710 0.08724 -1.18137 D17 3.11234 0.00317 0.00000 0.07064 0.07071 -3.10014 D18 0.39739 0.00237 0.00000 0.08583 0.08579 0.48318 D19 1.60689 0.00103 0.00000 0.03253 0.03259 1.63948 D20 -0.29535 0.00092 0.00000 0.01607 0.01606 -0.27929 D21 -3.01030 0.00012 0.00000 0.03127 0.03115 -2.97916 D22 -0.01354 0.00013 0.00000 0.00418 0.00478 -0.00876 D23 2.08727 -0.00026 0.00000 -0.00074 -0.00107 2.08620 D24 -2.16402 -0.00039 0.00000 -0.01083 -0.01078 -2.17480 D25 2.14472 0.00053 0.00000 0.01647 0.01693 2.16165 D26 -2.03765 0.00014 0.00000 0.01155 0.01108 -2.02657 D27 -0.00575 0.00002 0.00000 0.00146 0.00136 -0.00439 D28 -2.11506 0.00058 0.00000 0.01059 0.01130 -2.10376 D29 -0.01425 0.00019 0.00000 0.00567 0.00545 -0.00880 D30 2.01765 0.00007 0.00000 -0.00442 -0.00426 2.01339 D31 1.31612 -0.00423 0.00000 -0.10877 -0.10883 1.20729 D32 -1.55152 -0.00181 0.00000 -0.05449 -0.05458 -1.60610 D33 -0.38036 -0.00235 0.00000 -0.08936 -0.08932 -0.46968 D34 3.03518 0.00007 0.00000 -0.03509 -0.03507 3.00011 D35 -3.10182 -0.00314 0.00000 -0.07409 -0.07402 3.10734 D36 0.31372 -0.00072 0.00000 -0.01982 -0.01977 0.29395 D37 -1.31500 0.00439 0.00000 0.10863 0.10864 -1.20636 D38 0.35109 0.00400 0.00000 0.12394 0.12363 0.47472 D39 3.11986 0.00231 0.00000 0.05256 0.05265 -3.11068 D40 1.55248 0.00200 0.00000 0.05460 0.05469 1.60717 D41 -3.06461 0.00161 0.00000 0.06990 0.06968 -2.99493 D42 -0.29584 -0.00009 0.00000 -0.00147 -0.00131 -0.29715 Item Value Threshold Converged? Maximum Force 0.005934 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.155052 0.001800 NO RMS Displacement 0.049873 0.001200 NO Predicted change in Energy=-5.045543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552000 -2.495800 0.249038 2 6 0 1.314995 -1.347153 0.246595 3 6 0 0.832818 -0.148002 0.718684 4 6 0 -0.724033 0.330275 -0.783440 5 6 0 -0.614417 -0.747931 -1.630785 6 6 0 -0.992150 -2.017569 -1.248575 7 1 0 0.942643 -3.406575 -0.161803 8 1 0 2.177679 -1.321929 -0.396028 9 1 0 0.045253 -0.655642 -2.475878 10 1 0 -1.752052 -2.136887 -0.499982 11 1 0 -0.869408 -2.845257 -1.919898 12 1 0 -0.218767 -2.614235 0.986509 13 1 0 1.437186 0.736959 0.668689 14 1 0 0.072576 -0.143356 1.476455 15 1 0 -1.467737 0.320117 -0.009374 16 1 0 -0.394093 1.302725 -1.093604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378970 0.000000 3 C 2.410722 1.375982 0.000000 4 C 3.268175 2.834144 2.215606 0.000000 5 C 2.819452 2.757944 2.823900 1.375695 0.000000 6 C 2.203622 2.829825 3.270459 2.408445 1.378676 7 H 1.072803 2.132289 3.377221 4.138634 3.413317 8 H 2.106399 1.076023 2.104600 3.361517 3.106429 9 H 3.326882 3.082579 3.329142 2.104324 1.076041 10 H 2.449184 3.253895 3.481718 2.687761 2.121821 11 H 2.616640 3.421933 4.139430 3.375896 2.132460 12 H 1.073299 2.122591 2.694414 3.472485 3.238805 13 H 3.377927 2.129933 1.072807 2.635325 3.420753 14 H 2.696366 2.122567 1.073409 2.442547 3.239199 15 H 3.474982 3.254060 2.457998 1.073488 2.120815 16 H 4.138426 3.426218 2.625701 1.072717 2.131266 6 7 8 9 10 6 C 0.000000 7 H 2.617984 0.000000 8 H 3.355379 2.434322 0.000000 9 H 2.106495 3.705117 3.052369 0.000000 10 H 1.073349 2.997975 4.014691 3.054269 0.000000 11 H 1.072758 2.586408 3.731949 2.437239 1.815768 12 H 2.439208 1.815296 3.053591 3.986718 2.188260 13 H 4.143066 4.254781 2.433305 3.710137 4.449271 14 H 3.474493 3.753600 3.053963 3.985488 3.348094 15 H 2.688229 4.440878 4.016824 3.053667 2.521586 16 H 3.377283 4.983235 3.740245 2.436987 3.745313 11 12 13 14 15 11 H 0.000000 12 H 2.987291 0.000000 13 H 4.985321 3.751491 0.000000 14 H 4.441038 2.535778 1.813725 0.000000 15 H 3.745356 3.340977 3.011993 2.189761 0.000000 16 H 4.256107 4.438489 2.603719 2.985654 1.814879 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 1.094200 1.209374 -0.185715 2 6 0 1.384075 0.004945 0.419992 3 6 0 1.109932 -1.201295 -0.182634 4 6 0 -1.105665 -1.207556 -0.182840 5 6 0 -1.373823 -0.006125 0.431319 6 6 0 -1.109398 1.200885 -0.180199 7 1 0 1.284106 2.132824 0.326225 8 1 0 1.549029 0.007516 1.483292 9 1 0 -1.503259 -0.007691 1.499546 10 1 0 -1.110141 1.258396 -1.252006 11 1 0 -1.302273 2.122873 0.333168 12 1 0 1.078085 1.269359 -1.257215 13 1 0 1.312232 -2.121863 0.329756 14 1 0 1.088758 -1.266395 -1.253858 15 1 0 -1.101000 -1.263172 -1.254876 16 1 0 -1.291460 -2.133215 0.326432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293363 3.6687792 2.3516200 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 227.9881244629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000326 0.001994 -0.003844 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601534081 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 -0.005248748 0.001978850 -0.006367461 2 6 0.001849718 -0.001061560 0.005114924 3 6 -0.003252785 0.001024486 -0.004011593 4 6 0.005297211 -0.001236207 0.002606950 5 6 -0.005630974 0.001358208 -0.001422977 6 6 0.007361513 -0.001619104 0.004696713 7 1 0.000269794 -0.000245224 0.000359570 8 1 0.000542186 -0.000159623 0.000792089 9 1 -0.001495884 0.000360720 -0.000961330 10 1 -0.002058484 0.000186715 -0.002096799 11 1 -0.000145251 -0.000125278 -0.000162691 12 1 0.001946312 -0.000998998 0.001870448 13 1 0.000022373 0.000245294 -0.000291010 14 1 0.001835412 -0.000566670 0.001661862 15 1 -0.001521159 0.000741490 -0.001661792 16 1 0.000228765 0.000116901 -0.000126902 ------------------------------------------------------------------- Cartesian Forces: Max 0.007361513 RMS 0.002562147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002635693 RMS 0.000754412 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 --- -0.06298 0.00607 0.01500 0.01566 0.02032 Eigenvalues --- 0.02200 0.03955 0.04725 0.05055 0.05200 Eigenvalues --- 0.06135 0.06240 0.06346 0.06368 0.06693 Eigenvalues --- 0.07301 0.07888 0.08148 0.08264 0.08336 Eigenvalues --- 0.08777 0.09490 0.11730 0.15182 0.15218 Eigenvalues --- 0.15406 0.18994 0.21887 0.36031 0.36031 Eigenvalues --- 0.36031 0.36038 0.36057 0.36057 0.36059 Eigenvalues --- 0.36066 0.36368 0.36416 0.39400 0.40051 Eigenvalues --- 0.41585 0.453831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D39 A25 1 0.63991 -0.59289 0.12548 0.12399 -0.12160 A1 R1 R13 R5 A16 1 -0.12098 -0.11971 -0.11896 0.11446 0.11423 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05194 -0.11971 -0.00136 -0.06298 2 R2 -0.61209 0.63991 0.00021 0.00607 3 R3 0.00364 -0.00047 -0.00117 0.01500 4 R4 0.00308 -0.00016 -0.00565 0.01566 5 R5 -0.04479 0.11446 0.00031 0.02032 6 R6 0.00006 -0.00254 0.00152 0.02200 7 R7 0.62074 -0.59289 -0.00006 0.03955 8 R8 -0.00273 0.00349 0.00142 0.04725 9 R9 -0.00220 0.00120 0.00103 0.05055 10 R10 -0.04931 0.11422 0.00028 0.05200 11 R11 -0.00221 0.00098 0.00027 0.06135 12 R12 -0.00272 0.00268 -0.00023 0.06240 13 R13 0.05178 -0.11896 0.00016 0.06346 14 R14 0.00006 -0.00277 0.00096 0.06368 15 R15 0.00307 -0.00029 0.00005 0.06693 16 R16 0.00365 -0.00031 0.00145 0.07301 17 A1 0.11396 -0.12098 -0.00027 0.07888 18 A2 -0.02580 0.01943 0.00017 0.08148 19 A3 -0.01872 0.02032 0.00001 0.08264 20 A4 -0.00002 0.01237 0.00191 0.08336 21 A5 0.02301 -0.00161 0.00040 0.08777 22 A6 -0.01599 0.00983 -0.00010 0.09490 23 A7 0.00180 0.02040 -0.00084 0.11730 24 A8 -0.00778 -0.00453 0.00004 0.15182 25 A9 0.00920 -0.01411 -0.00003 0.15218 26 A10 -0.10607 0.09001 -0.00038 0.15406 27 A11 0.01998 -0.02104 -0.00026 0.18994 28 A12 0.02323 -0.02099 0.00099 0.21887 29 A13 0.01266 -0.02195 -0.00006 0.36031 30 A14 -0.03442 0.04261 0.00000 0.36031 31 A15 0.01272 -0.00585 -0.00011 0.36031 32 A16 -0.13402 0.11423 0.00002 0.36038 33 A17 0.00014 0.01444 0.00008 0.36057 34 A18 0.00607 -0.01544 0.00010 0.36057 35 A19 0.01556 -0.01809 0.00039 0.36059 36 A20 0.02537 -0.02425 0.00003 0.36066 37 A21 0.01494 -0.00668 0.00005 0.36368 38 A22 0.00265 0.02113 -0.00019 0.36416 39 A23 0.00770 -0.01317 0.00010 0.39400 40 A24 -0.00731 -0.00675 0.00021 0.40051 41 A25 0.11386 -0.12160 0.00011 0.41585 42 A26 0.01991 -0.00207 0.00024 0.45383 43 A27 0.00326 0.01136 0.000001000.00000 44 A28 -0.01593 0.01814 0.000001000.00000 45 A29 -0.02825 0.02163 0.000001000.00000 46 A30 -0.01596 0.01032 0.000001000.00000 47 D1 0.04822 -0.03255 0.000001000.00000 48 D2 0.03516 -0.03600 0.000001000.00000 49 D3 0.11636 -0.09305 0.000001000.00000 50 D4 0.10331 -0.09649 0.000001000.00000 51 D5 -0.04085 0.03497 0.000001000.00000 52 D6 -0.05391 0.03152 0.000001000.00000 53 D7 0.00273 -0.00496 0.000001000.00000 54 D8 0.00164 -0.00937 0.000001000.00000 55 D9 0.01366 -0.02045 0.000001000.00000 56 D10 -0.01070 0.01324 0.000001000.00000 57 D11 -0.01179 0.00884 0.000001000.00000 58 D12 0.00023 -0.00224 0.000001000.00000 59 D13 0.00108 0.00262 0.000001000.00000 60 D14 -0.00001 -0.00179 0.000001000.00000 61 D15 0.01201 -0.01287 0.000001000.00000 62 D16 0.06720 -0.07624 0.000001000.00000 63 D17 0.11695 -0.10283 0.000001000.00000 64 D18 -0.02996 0.02167 0.000001000.00000 65 D19 0.07730 -0.07111 0.000001000.00000 66 D20 0.12706 -0.09771 0.000001000.00000 67 D21 -0.01985 0.02680 0.000001000.00000 68 D22 -0.00729 0.00508 0.000001000.00000 69 D23 -0.00587 0.00218 0.000001000.00000 70 D24 0.00988 -0.00306 0.000001000.00000 71 D25 -0.02008 0.00725 0.000001000.00000 72 D26 -0.01866 0.00435 0.000001000.00000 73 D27 -0.00291 -0.00089 0.000001000.00000 74 D28 -0.01314 0.00832 0.000001000.00000 75 D29 -0.01172 0.00543 0.000001000.00000 76 D30 0.00403 0.00019 0.000001000.00000 77 D31 -0.04329 0.05858 0.000001000.00000 78 D32 -0.05251 0.05593 0.000001000.00000 79 D33 0.03149 -0.02106 0.000001000.00000 80 D34 0.02228 -0.02370 0.000001000.00000 81 D35 -0.11794 0.10848 0.000001000.00000 82 D36 -0.12715 0.10584 0.000001000.00000 83 D37 -0.08254 0.06308 0.000001000.00000 84 D38 0.00356 -0.00599 0.000001000.00000 85 D39 -0.15335 0.12399 0.000001000.00000 86 D40 -0.07064 0.06457 0.000001000.00000 87 D41 0.01546 -0.00450 0.000001000.00000 88 D42 -0.14146 0.12548 0.000001000.00000 RFO step: Lambda0=2.925085535D-05 Lambda=-2.14353013D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02427312 RMS(Int)= 0.00067983 Iteration 2 RMS(Cart)= 0.00097576 RMS(Int)= 0.00033357 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00033357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60588 0.00051 0.00000 0.00378 0.00381 2.60968 R2 4.16424 -0.00182 0.00000 -0.08360 -0.08358 4.08066 R3 2.02730 0.00017 0.00000 0.00130 0.00130 2.02860 R4 2.02824 0.00000 0.00000 0.00040 0.00040 2.02864 R5 2.60023 0.00009 0.00000 0.00754 0.00751 2.60774 R6 2.03339 -0.00004 0.00000 0.00032 0.00032 2.03371 R7 4.18689 -0.00024 0.00000 -0.12281 -0.12283 4.06406 R8 2.02731 0.00023 0.00000 0.00104 0.00104 2.02835 R9 2.02845 -0.00013 0.00000 -0.00061 -0.00061 2.02784 R10 2.59969 -0.00010 0.00000 0.00796 0.00798 2.60767 R11 2.02860 -0.00015 0.00000 -0.00084 -0.00084 2.02776 R12 2.02714 0.00021 0.00000 0.00108 0.00108 2.02822 R13 2.60532 0.00051 0.00000 0.00456 0.00454 2.60986 R14 2.03342 -0.00013 0.00000 0.00025 0.00025 2.03367 R15 2.02834 -0.00003 0.00000 0.00027 0.00027 2.02861 R16 2.02722 0.00018 0.00000 0.00131 0.00131 2.02853 A1 1.77802 0.00035 0.00000 0.02425 0.02398 1.80200 A2 2.10019 -0.00022 0.00000 -0.00810 -0.00890 2.09129 A3 2.08344 -0.00037 0.00000 -0.00833 -0.00910 2.07434 A4 1.75091 0.00034 0.00000 0.01567 0.01593 1.76683 A5 1.55850 0.00128 0.00000 0.02527 0.02538 1.58388 A6 2.01634 -0.00025 0.00000 -0.01184 -0.01260 2.00374 A7 2.13108 0.00038 0.00000 -0.00519 -0.00522 2.12586 A8 2.05352 -0.00027 0.00000 -0.00204 -0.00233 2.05118 A9 2.05490 -0.00033 0.00000 -0.00270 -0.00300 2.05191 A10 1.77394 0.00021 0.00000 0.03066 0.03034 1.80428 A11 2.10075 -0.00005 0.00000 -0.00649 -0.00704 2.09370 A12 2.08767 -0.00047 0.00000 -0.01033 -0.01115 2.07652 A13 1.75808 0.00001 0.00000 0.00345 0.00372 1.76179 A14 1.55081 0.00113 0.00000 0.02324 0.02344 1.57425 A15 2.01343 -0.00005 0.00000 -0.00796 -0.00845 2.00499 A16 1.76442 0.00042 0.00000 0.04054 0.04022 1.80464 A17 1.56669 0.00058 0.00000 0.00703 0.00725 1.57394 A18 1.74731 0.00039 0.00000 0.01184 0.01201 1.75932 A19 2.08510 -0.00037 0.00000 -0.00903 -0.00981 2.07528 A20 2.10354 -0.00014 0.00000 -0.00775 -0.00856 2.09498 A21 2.01546 -0.00007 0.00000 -0.00891 -0.00938 2.00608 A22 2.12843 0.00035 0.00000 -0.00344 -0.00411 2.12432 A23 2.05485 -0.00028 0.00000 -0.00256 -0.00245 2.05240 A24 2.05407 -0.00030 0.00000 -0.00285 -0.00278 2.05129 A25 1.76836 0.00082 0.00000 0.03199 0.03164 1.80000 A26 1.56878 0.00087 0.00000 0.01908 0.01932 1.58810 A27 1.74942 0.00024 0.00000 0.01471 0.01487 1.76429 A28 2.08254 -0.00040 0.00000 -0.00833 -0.00935 2.07319 A29 2.10098 -0.00021 0.00000 -0.00803 -0.00874 2.09224 A30 2.01716 -0.00023 0.00000 -0.01228 -0.01296 2.00419 D1 1.18642 -0.00078 0.00000 -0.05650 -0.05667 1.12975 D2 -1.63467 0.00010 0.00000 -0.02065 -0.02072 -1.65539 D3 3.09893 -0.00021 0.00000 -0.02375 -0.02410 3.07482 D4 0.27784 0.00068 0.00000 0.01210 0.01185 0.28968 D5 -0.48847 -0.00240 0.00000 -0.09830 -0.09812 -0.58659 D6 2.97362 -0.00151 0.00000 -0.06244 -0.06217 2.91145 D7 0.00278 -0.00008 0.00000 0.00047 0.00022 0.00300 D8 -2.09047 0.00003 0.00000 0.00101 0.00073 -2.08974 D9 2.16821 0.00007 0.00000 0.00845 0.00840 2.17660 D10 -2.16581 -0.00010 0.00000 -0.00549 -0.00561 -2.17143 D11 2.02412 0.00001 0.00000 -0.00494 -0.00511 2.01902 D12 -0.00038 0.00005 0.00000 0.00250 0.00256 0.00218 D13 2.09562 -0.00013 0.00000 0.00045 0.00044 2.09606 D14 0.00237 -0.00001 0.00000 0.00099 0.00095 0.00332 D15 -2.02214 0.00002 0.00000 0.00844 0.00862 -2.01352 D16 -1.18137 0.00085 0.00000 0.04864 0.04884 -1.13253 D17 -3.10014 0.00071 0.00000 0.02578 0.02606 -3.07408 D18 0.48318 0.00218 0.00000 0.09145 0.09126 0.57444 D19 1.63948 -0.00003 0.00000 0.01287 0.01299 1.65247 D20 -0.27929 -0.00016 0.00000 -0.00999 -0.00979 -0.28908 D21 -2.97916 0.00130 0.00000 0.05569 0.05541 -2.92374 D22 -0.00876 0.00008 0.00000 0.00838 0.00873 -0.00003 D23 2.08620 -0.00013 0.00000 0.00511 0.00543 2.09164 D24 -2.17480 -0.00006 0.00000 -0.00162 -0.00160 -2.17640 D25 2.16165 0.00011 0.00000 0.01399 0.01419 2.17584 D26 -2.02657 -0.00010 0.00000 0.01072 0.01089 -2.01568 D27 -0.00439 -0.00003 0.00000 0.00399 0.00386 -0.00053 D28 -2.10376 0.00028 0.00000 0.01078 0.01075 -2.09301 D29 -0.00880 0.00008 0.00000 0.00750 0.00745 -0.00135 D30 2.01339 0.00015 0.00000 0.00077 0.00041 2.01380 D31 1.20729 -0.00144 0.00000 -0.07199 -0.07216 1.13514 D32 -1.60610 -0.00054 0.00000 -0.04072 -0.04083 -1.64693 D33 -0.46968 -0.00228 0.00000 -0.10182 -0.10161 -0.57129 D34 3.00011 -0.00138 0.00000 -0.07055 -0.07029 2.92982 D35 3.10734 -0.00073 0.00000 -0.03261 -0.03288 3.07446 D36 0.29395 0.00017 0.00000 -0.00134 -0.00156 0.29239 D37 -1.20636 0.00123 0.00000 0.07190 0.07194 -1.13442 D38 0.47472 0.00264 0.00000 0.11095 0.11066 0.58538 D39 -3.11068 0.00046 0.00000 0.03506 0.03532 -3.07536 D40 1.60717 0.00033 0.00000 0.04070 0.04070 1.64786 D41 -2.99493 0.00174 0.00000 0.07974 0.07941 -2.91552 D42 -0.29715 -0.00044 0.00000 0.00386 0.00408 -0.29308 Item Value Threshold Converged? Maximum Force 0.002636 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.117108 0.001800 NO RMS Displacement 0.024318 0.001200 NO Predicted change in Energy=-1.168513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539093 -2.492538 0.233105 2 6 0 1.314547 -1.350283 0.265451 3 6 0 0.810382 -0.141066 0.698920 4 6 0 -0.692632 0.325531 -0.766805 5 6 0 -0.635075 -0.744892 -1.635744 6 6 0 -0.972117 -2.023242 -1.236245 7 1 0 0.944861 -3.402098 -0.167431 8 1 0 2.195952 -1.329902 -0.351716 9 1 0 -0.016718 -0.643965 -2.510729 10 1 0 -1.748277 -2.148638 -0.505329 11 1 0 -0.858555 -2.844114 -1.918572 12 1 0 -0.214538 -2.628481 0.985424 13 1 0 1.420089 0.741140 0.653520 14 1 0 0.064837 -0.135320 1.470696 15 1 0 -1.443329 0.331401 -0.000097 16 1 0 -0.366028 1.296208 -1.087842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380985 0.000000 3 C 2.412467 1.379958 0.000000 4 C 3.233956 2.811169 2.150608 0.000000 5 C 2.815232 2.789636 2.811513 1.379917 0.000000 6 C 2.159395 2.817233 3.234928 2.411477 1.381078 7 H 1.073488 2.129319 3.376829 4.115319 3.422410 8 H 2.106875 1.076191 2.106412 3.355096 3.163175 9 H 3.354814 3.158849 3.352439 2.106668 1.076174 10 H 2.428089 3.257662 3.468039 2.702641 2.118387 11 H 2.589737 3.424012 4.116197 3.376498 2.129945 12 H 1.073510 2.119022 2.705509 3.467717 3.255039 13 H 3.377806 2.129739 1.073355 2.579465 3.416535 14 H 2.704261 2.119087 1.073084 2.406772 3.242133 15 H 3.458180 3.241058 2.406463 1.073044 2.118259 16 H 4.113240 3.414624 2.577250 1.073289 2.130416 6 7 8 9 10 6 C 0.000000 7 H 2.591991 0.000000 8 H 3.361515 2.427589 0.000000 9 H 2.107013 3.744727 3.166664 0.000000 10 H 1.073493 2.989704 4.031237 3.046960 0.000000 11 H 1.073450 2.574908 3.752051 2.428990 1.809019 12 H 2.424057 1.808802 3.047083 4.024987 2.192019 13 H 4.115297 4.250438 2.429337 3.741043 4.442104 14 H 3.459343 3.758955 3.047928 4.014613 3.353432 15 H 2.700823 4.435140 4.015959 3.047922 2.549283 16 H 3.377591 4.963836 3.741935 2.431234 3.757246 11 12 13 14 15 11 H 0.000000 12 H 2.982356 0.000000 13 H 4.966076 3.759855 0.000000 14 H 4.435916 2.555268 1.809051 0.000000 15 H 3.755849 3.352921 2.965512 2.157689 0.000000 16 H 4.251466 4.441235 2.555515 2.963281 1.809591 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 1.074912 1.210234 -0.177061 2 6 0 1.395281 0.003534 0.413158 3 6 0 1.079256 -1.202229 -0.178912 4 6 0 -1.071341 -1.208873 -0.177198 5 6 0 -1.394340 -0.005241 0.415350 6 6 0 -1.084469 1.202568 -0.178414 7 1 0 1.280428 2.128481 0.339623 8 1 0 1.587076 0.003250 1.472121 9 1 0 -1.579574 -0.005351 1.475462 10 1 0 -1.102623 1.271734 -1.249522 11 1 0 -1.294467 2.120891 0.336251 12 1 0 1.089366 1.283074 -1.247999 13 1 0 1.286272 -2.121950 0.334263 14 1 0 1.082322 -1.272184 -1.249710 15 1 0 -1.075360 -1.277403 -1.248044 16 1 0 -1.269228 -2.130500 0.336021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390123 3.7262460 2.3675468 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 228.5536415850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000197 0.001691 0.000233 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724491. 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) = -231.602697741 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.000970340 0.000840539 -0.000776205 2 6 0.000506476 -0.000853084 -0.000139811 3 6 -0.001316051 0.000566171 -0.001216558 4 6 0.001439053 -0.000234369 0.001427594 5 6 -0.000010815 -0.000756079 -0.000581187 6 6 0.001259616 0.000384899 0.000865296 7 1 0.000090345 -0.000102667 -0.000192452 8 1 -0.000088777 0.000131537 -0.000269674 9 1 0.000138865 0.000068664 0.000007611 10 1 -0.000368389 -0.000315788 0.000214392 11 1 0.000112649 -0.000088009 -0.000191304 12 1 -0.000183683 -0.000279671 0.000375382 13 1 0.000429236 0.000010883 0.000163401 14 1 0.000586364 -0.000167484 0.001338986 15 1 -0.001402358 0.000595343 -0.000563155 16 1 -0.000222191 0.000199115 -0.000462316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439053 RMS 0.000652393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290861 RMS 0.000371070 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 --- -0.06286 0.00607 0.01424 0.01532 0.02054 Eigenvalues --- 0.02196 0.04086 0.04615 0.04994 0.05254 Eigenvalues --- 0.06143 0.06352 0.06413 0.06446 0.06616 Eigenvalues --- 0.07227 0.07867 0.08220 0.08315 0.08399 Eigenvalues --- 0.08755 0.09773 0.11958 0.15035 0.15053 Eigenvalues --- 0.15882 0.19233 0.21834 0.36031 0.36031 Eigenvalues --- 0.36034 0.36040 0.36057 0.36057 0.36058 Eigenvalues --- 0.36066 0.36368 0.36417 0.39383 0.40034 Eigenvalues --- 0.41631 0.453881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A25 A1 D42 1 0.64706 -0.58744 -0.12397 -0.12243 0.12211 R1 D39 R13 R5 R10 1 -0.11978 0.11951 -0.11931 0.11418 0.11389 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05093 -0.11978 -0.00055 -0.06286 2 R2 -0.61283 0.64706 0.00003 0.00607 3 R3 0.00355 -0.00046 -0.00051 0.01424 4 R4 0.00302 -0.00004 -0.00086 0.01532 5 R5 -0.04451 0.11418 0.00013 0.02054 6 R6 0.00005 -0.00253 0.00037 0.02196 7 R7 0.62166 -0.58744 -0.00004 0.04086 8 R8 -0.00280 0.00354 -0.00001 0.04615 9 R9 -0.00222 0.00142 -0.00050 0.04994 10 R10 -0.04976 0.11389 -0.00009 0.05254 11 R11 -0.00222 0.00121 -0.00117 0.06143 12 R12 -0.00280 0.00273 0.00040 0.06352 13 R13 0.05136 -0.11931 -0.00133 0.06413 14 R14 0.00005 -0.00277 -0.00044 0.06446 15 R15 0.00302 -0.00015 0.00012 0.06616 16 R16 0.00356 -0.00030 0.00148 0.07227 17 A1 0.11367 -0.12243 -0.00020 0.07867 18 A2 -0.02843 0.02207 -0.00083 0.08220 19 A3 -0.02350 0.02436 0.00004 0.08315 20 A4 -0.00008 0.01156 0.00055 0.08399 21 A5 0.02186 -0.00239 0.00019 0.08755 22 A6 -0.01777 0.01291 -0.00011 0.09773 23 A7 0.00125 0.02237 -0.00083 0.11958 24 A8 -0.00693 -0.00519 0.00000 0.15035 25 A9 0.00933 -0.01460 0.00002 0.15053 26 A10 -0.10604 0.08699 -0.00012 0.15882 27 A11 0.02275 -0.02322 -0.00017 0.19233 28 A12 0.02821 -0.02401 0.00062 0.21834 29 A13 0.01100 -0.02015 0.00009 0.36031 30 A14 -0.03630 0.04292 0.00006 0.36031 31 A15 0.01476 -0.00700 0.00066 0.36034 32 A16 -0.13467 0.11051 0.00080 0.36040 33 A17 -0.00090 0.01535 0.00009 0.36057 34 A18 0.00427 -0.01353 0.00008 0.36057 35 A19 0.01958 -0.02100 0.00018 0.36058 36 A20 0.03002 -0.02729 0.00024 0.36066 37 A21 0.01682 -0.00787 0.00002 0.36368 38 A22 0.00328 0.02270 0.00015 0.36417 39 A23 0.00671 -0.01323 0.00041 0.39383 40 A24 -0.00667 -0.00770 -0.00093 0.40034 41 A25 0.11407 -0.12397 -0.00012 0.41631 42 A26 0.01792 -0.00221 0.00049 0.45388 43 A27 0.00370 0.01068 0.000001000.00000 44 A28 -0.01965 0.02169 0.000001000.00000 45 A29 -0.03230 0.02498 0.000001000.00000 46 A30 -0.01762 0.01357 0.000001000.00000 47 D1 0.04804 -0.02848 0.000001000.00000 48 D2 0.03467 -0.03344 0.000001000.00000 49 D3 0.11487 -0.09022 0.000001000.00000 50 D4 0.10150 -0.09519 0.000001000.00000 51 D5 -0.03759 0.03898 0.000001000.00000 52 D6 -0.05096 0.03402 0.000001000.00000 53 D7 0.00346 -0.00582 0.000001000.00000 54 D8 0.00127 -0.00861 0.000001000.00000 55 D9 0.01488 -0.02323 0.000001000.00000 56 D10 -0.01100 0.01434 0.000001000.00000 57 D11 -0.01318 0.01154 0.000001000.00000 58 D12 0.00042 -0.00308 0.000001000.00000 59 D13 0.00228 0.00037 0.000001000.00000 60 D14 0.00010 -0.00242 0.000001000.00000 61 D15 0.01370 -0.01704 0.000001000.00000 62 D16 0.06613 -0.07824 0.000001000.00000 63 D17 0.11686 -0.10377 0.000001000.00000 64 D18 -0.03073 0.01653 0.000001000.00000 65 D19 0.07635 -0.07144 0.000001000.00000 66 D20 0.12708 -0.09697 0.000001000.00000 67 D21 -0.02051 0.02333 0.000001000.00000 68 D22 -0.00832 0.00548 0.000001000.00000 69 D23 -0.00715 0.00344 0.000001000.00000 70 D24 0.01026 -0.00262 0.000001000.00000 71 D25 -0.02095 0.00611 0.000001000.00000 72 D26 -0.01978 0.00407 0.000001000.00000 73 D27 -0.00237 -0.00199 0.000001000.00000 74 D28 -0.01263 0.00628 0.000001000.00000 75 D29 -0.01146 0.00424 0.000001000.00000 76 D30 0.00595 -0.00182 0.000001000.00000 77 D31 -0.04106 0.06016 0.000001000.00000 78 D32 -0.05016 0.05647 0.000001000.00000 79 D33 0.03324 -0.01657 0.000001000.00000 80 D34 0.02414 -0.02027 0.000001000.00000 81 D35 -0.11721 0.10884 0.000001000.00000 82 D36 -0.12630 0.10515 0.000001000.00000 83 D37 -0.08112 0.05702 0.000001000.00000 84 D38 0.00122 -0.01190 0.000001000.00000 85 D39 -0.15107 0.11951 0.000001000.00000 86 D40 -0.06941 0.05962 0.000001000.00000 87 D41 0.01293 -0.00930 0.000001000.00000 88 D42 -0.13935 0.12211 0.000001000.00000 RFO step: Lambda0=4.733319924D-06 Lambda=-1.91661929D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00723356 RMS(Int)= 0.00007744 Iteration 2 RMS(Cart)= 0.00005861 RMS(Int)= 0.00004013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60968 -0.00013 0.00000 -0.00145 -0.00145 2.60824 R2 4.08066 -0.00129 0.00000 -0.02918 -0.02917 4.05149 R3 2.02860 0.00019 0.00000 0.00072 0.00072 2.02932 R4 2.02864 0.00043 0.00000 0.00138 0.00138 2.03002 R5 2.60774 0.00064 0.00000 0.00329 0.00329 2.61103 R6 2.03371 0.00008 0.00000 0.00016 0.00016 2.03387 R7 4.06406 0.00011 0.00000 -0.03419 -0.03420 4.02986 R8 2.02835 0.00025 0.00000 0.00102 0.00102 2.02936 R9 2.02784 0.00055 0.00000 0.00181 0.00181 2.02964 R10 2.60767 0.00066 0.00000 0.00328 0.00328 2.61094 R11 2.02776 0.00058 0.00000 0.00188 0.00188 2.02964 R12 2.02822 0.00025 0.00000 0.00100 0.00100 2.02923 R13 2.60986 -0.00020 0.00000 -0.00139 -0.00139 2.60846 R14 2.03367 0.00008 0.00000 0.00011 0.00011 2.03378 R15 2.02861 0.00045 0.00000 0.00143 0.00143 2.03004 R16 2.02853 0.00020 0.00000 0.00076 0.00076 2.02929 A1 1.80200 -0.00017 0.00000 0.00009 0.00009 1.80209 A2 2.09129 -0.00010 0.00000 -0.00367 -0.00367 2.08762 A3 2.07434 0.00017 0.00000 0.00213 0.00212 2.07646 A4 1.76683 -0.00025 0.00000 -0.00092 -0.00092 1.76591 A5 1.58388 0.00044 0.00000 0.00677 0.00676 1.59063 A6 2.00374 -0.00006 0.00000 -0.00112 -0.00112 2.00262 A7 2.12586 0.00031 0.00000 0.00017 0.00016 2.12602 A8 2.05118 -0.00015 0.00000 -0.00120 -0.00121 2.04997 A9 2.05191 -0.00016 0.00000 -0.00178 -0.00179 2.05012 A10 1.80428 -0.00037 0.00000 0.00144 0.00145 1.80573 A11 2.09370 -0.00016 0.00000 -0.00583 -0.00589 2.08781 A12 2.07652 -0.00017 0.00000 -0.00304 -0.00317 2.07335 A13 1.76179 0.00019 0.00000 0.00518 0.00520 1.76699 A14 1.57425 0.00111 0.00000 0.02008 0.02008 1.59433 A15 2.00499 -0.00009 0.00000 -0.00367 -0.00385 2.00114 A16 1.80464 -0.00049 0.00000 0.00199 0.00198 1.80662 A17 1.57394 0.00116 0.00000 0.01912 0.01911 1.59306 A18 1.75932 0.00036 0.00000 0.00771 0.00774 1.76705 A19 2.07528 -0.00011 0.00000 -0.00180 -0.00194 2.07334 A20 2.09498 -0.00020 0.00000 -0.00694 -0.00701 2.08797 A21 2.00608 -0.00015 0.00000 -0.00478 -0.00499 2.00108 A22 2.12432 0.00032 0.00000 0.00162 0.00161 2.12592 A23 2.05240 -0.00015 0.00000 -0.00195 -0.00195 2.05045 A24 2.05129 -0.00015 0.00000 -0.00148 -0.00148 2.04981 A25 1.80000 0.00001 0.00000 0.00222 0.00222 1.80222 A26 1.58810 0.00025 0.00000 0.00377 0.00376 1.59186 A27 1.76429 -0.00023 0.00000 0.00010 0.00011 1.76440 A28 2.07319 0.00018 0.00000 0.00270 0.00269 2.07588 A29 2.09224 -0.00012 0.00000 -0.00407 -0.00407 2.08818 A30 2.00419 -0.00006 0.00000 -0.00147 -0.00148 2.00272 D1 1.12975 0.00047 0.00000 -0.00157 -0.00157 1.12818 D2 -1.65539 0.00051 0.00000 0.00769 0.00769 -1.64770 D3 3.07482 0.00000 0.00000 -0.00441 -0.00441 3.07042 D4 0.28968 0.00004 0.00000 0.00485 0.00485 0.29454 D5 -0.58659 0.00000 0.00000 -0.01032 -0.01033 -0.59692 D6 2.91145 0.00004 0.00000 -0.00106 -0.00107 2.91039 D7 0.00300 -0.00006 0.00000 -0.00149 -0.00149 0.00151 D8 -2.08974 -0.00031 0.00000 -0.00569 -0.00570 -2.09544 D9 2.17660 -0.00028 0.00000 -0.00504 -0.00505 2.17156 D10 -2.17143 0.00022 0.00000 0.00291 0.00291 -2.16851 D11 2.01902 -0.00003 0.00000 -0.00129 -0.00129 2.01772 D12 0.00218 0.00000 0.00000 -0.00064 -0.00064 0.00154 D13 2.09606 0.00022 0.00000 0.00262 0.00263 2.09869 D14 0.00332 -0.00004 0.00000 -0.00158 -0.00158 0.00174 D15 -2.01352 0.00000 0.00000 -0.00093 -0.00093 -2.01445 D16 -1.13253 -0.00031 0.00000 0.00075 0.00075 -1.13178 D17 -3.07408 -0.00021 0.00000 -0.00396 -0.00394 -3.07801 D18 0.57444 0.00073 0.00000 0.02445 0.02442 0.59886 D19 1.65247 -0.00035 0.00000 -0.00840 -0.00840 1.64408 D20 -0.28908 -0.00025 0.00000 -0.01311 -0.01308 -0.30216 D21 -2.92374 0.00070 0.00000 0.01530 0.01527 -2.90848 D22 -0.00003 -0.00002 0.00000 0.00193 0.00193 0.00190 D23 2.09164 0.00011 0.00000 0.00563 0.00564 2.09727 D24 -2.17640 0.00024 0.00000 0.00553 0.00559 -2.17081 D25 2.17584 -0.00026 0.00000 -0.00173 -0.00178 2.17406 D26 -2.01568 -0.00013 0.00000 0.00196 0.00192 -2.01376 D27 -0.00053 0.00000 0.00000 0.00187 0.00187 0.00134 D28 -2.09301 -0.00010 0.00000 -0.00067 -0.00068 -2.09369 D29 -0.00135 0.00004 0.00000 0.00303 0.00303 0.00168 D30 2.01380 0.00016 0.00000 0.00294 0.00298 2.01678 D31 1.13514 0.00024 0.00000 -0.00596 -0.00596 1.12918 D32 -1.64693 0.00022 0.00000 0.00005 0.00005 -1.64688 D33 -0.57129 -0.00081 0.00000 -0.02922 -0.02919 -0.60048 D34 2.92982 -0.00083 0.00000 -0.02321 -0.02317 2.90665 D35 3.07446 0.00025 0.00000 0.00177 0.00174 3.07620 D36 0.29239 0.00023 0.00000 0.00779 0.00775 0.30014 D37 -1.13442 -0.00043 0.00000 0.00569 0.00569 -1.12873 D38 0.58538 -0.00008 0.00000 0.01233 0.01233 0.59772 D39 -3.07536 -0.00009 0.00000 0.00592 0.00592 -3.06944 D40 1.64786 -0.00041 0.00000 -0.00041 -0.00041 1.64745 D41 -2.91552 -0.00005 0.00000 0.00623 0.00623 -2.90929 D42 -0.29308 -0.00007 0.00000 -0.00019 -0.00018 -0.29326 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.020478 0.001800 NO RMS Displacement 0.007233 0.001200 NO Predicted change in Energy=-9.390322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533183 -2.491417 0.229318 2 6 0 1.308371 -1.349930 0.262416 3 6 0 0.803108 -0.138671 0.694450 4 6 0 -0.685829 0.325257 -0.760007 5 6 0 -0.632343 -0.746747 -1.630013 6 6 0 -0.966089 -2.025194 -1.230605 7 1 0 0.941781 -3.398791 -0.174311 8 1 0 2.186119 -1.327967 -0.360037 9 1 0 -0.013641 -0.646000 -2.504845 10 1 0 -1.746529 -2.155705 -0.504041 11 1 0 -0.848575 -2.843467 -1.916010 12 1 0 -0.216663 -2.633293 0.985357 13 1 0 1.419497 0.739614 0.650538 14 1 0 0.072080 -0.134147 1.481306 15 1 0 -1.450920 0.342237 -0.006411 16 1 0 -0.361058 1.293961 -1.090502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380219 0.000000 3 C 2.413426 1.381700 0.000000 4 C 3.224656 2.797934 2.132512 0.000000 5 C 2.803469 2.776957 2.798822 1.381652 0.000000 6 C 2.143957 2.803258 3.224107 2.413426 1.380340 7 H 1.073870 2.126723 3.376739 4.106177 3.410319 8 H 2.105506 1.076277 2.106914 3.337845 3.145534 9 H 3.343685 3.146580 3.340651 2.107044 1.076231 10 H 2.418182 3.251021 3.464889 2.710308 2.119996 11 H 2.575971 3.410074 4.105908 3.376927 2.127154 12 H 1.074240 2.120233 2.710664 3.466904 3.251462 13 H 3.376765 2.128188 1.073893 2.567825 3.408846 14 H 2.708655 2.119490 1.074041 2.410178 3.248352 15 H 3.467251 3.247982 2.408967 1.074039 2.119442 16 H 4.107394 3.406984 2.567834 1.073821 2.128181 6 7 8 9 10 6 C 0.000000 7 H 2.577304 0.000000 8 H 3.343714 2.423053 0.000000 9 H 2.105474 3.731231 3.147097 0.000000 10 H 1.074251 2.980101 4.021393 3.047183 0.000000 11 H 1.073853 2.558765 3.731911 2.423366 1.809142 12 H 2.417004 1.809091 3.047510 4.021450 2.187896 13 H 4.107783 4.246762 2.425667 3.732325 4.442931 14 H 3.465301 3.762359 3.047115 4.019793 3.366843 15 H 2.708956 4.443929 4.017796 3.047057 2.564124 16 H 3.376756 4.955676 3.727760 2.425802 3.763463 11 12 13 14 15 11 H 0.000000 12 H 2.976813 0.000000 13 H 4.956792 3.763724 0.000000 14 H 4.441821 2.564189 1.808083 0.000000 15 H 3.762725 3.370575 2.971327 2.181690 0.000000 16 H 4.247051 4.444475 2.551254 2.973432 1.807991 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 1.072370 1.206567 -0.177156 2 6 0 1.388226 -0.000461 0.413031 3 6 0 1.066074 -1.206850 -0.178526 4 6 0 -1.066437 -1.206710 -0.176905 5 6 0 -1.388730 0.000542 0.412696 6 6 0 -1.071587 1.206709 -0.178844 7 1 0 1.280221 2.122385 0.343683 8 1 0 1.572567 -0.001163 1.473403 9 1 0 -1.574529 0.001617 1.472768 10 1 0 -1.093368 1.281862 -1.250241 11 1 0 -1.278541 2.123610 0.340408 12 1 0 1.094526 1.283582 -1.248402 13 1 0 1.275755 -2.124372 0.338615 14 1 0 1.090528 -1.280603 -1.249752 15 1 0 -1.091161 -1.282260 -1.247999 16 1 0 -1.275497 -2.123440 0.341739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351777 3.7644298 2.3814672 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 228.9051162602 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= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000192 0.000352 0.001827 Ang= 0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.602801930 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000839845 0.000221793 0.000784735 2 6 0.000958330 -0.001369343 0.000446423 3 6 -0.001133868 0.000856925 -0.000481992 4 6 0.000595302 0.000314559 0.001459187 5 6 -0.000782282 -0.001008047 -0.001344225 6 6 -0.000643418 0.000789161 -0.000733485 7 1 -0.000133788 -0.000062144 -0.000074179 8 1 -0.000122877 0.000096946 -0.000303187 9 1 0.000399247 -0.000021049 0.000139525 10 1 0.000158214 -0.000010768 0.000036498 11 1 -0.000017568 -0.000068581 0.000031784 12 1 0.000046106 0.000066265 -0.000076571 13 1 0.000056789 0.000015727 -0.000011176 14 1 0.000179473 -0.000038682 0.000391140 15 1 -0.000393741 0.000143523 -0.000162600 16 1 -0.000005763 0.000073717 -0.000101876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459187 RMS 0.000558717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136470 RMS 0.000249973 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 --- -0.06915 0.00609 0.01445 0.01581 0.02065 Eigenvalues --- 0.02265 0.04122 0.04693 0.05141 0.05309 Eigenvalues --- 0.06276 0.06316 0.06322 0.06474 0.06654 Eigenvalues --- 0.07195 0.07868 0.08152 0.08291 0.08371 Eigenvalues --- 0.08721 0.09791 0.11945 0.15004 0.15018 Eigenvalues --- 0.15911 0.19265 0.21940 0.36020 0.36031 Eigenvalues --- 0.36031 0.36045 0.36057 0.36057 0.36058 Eigenvalues --- 0.36067 0.36368 0.36416 0.39337 0.39993 Eigenvalues --- 0.41618 0.453781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 R10 R5 1 0.63475 -0.57675 -0.13058 -0.12232 -0.12204 A16 D20 R13 R1 D36 1 -0.12008 0.11992 0.11896 0.11886 -0.11522 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05070 0.11886 -0.00130 -0.06915 2 R2 -0.61315 -0.57675 0.00002 0.00609 3 R3 0.00352 -0.00054 -0.00003 0.01445 4 R4 0.00296 -0.00021 0.00028 0.01581 5 R5 -0.04455 -0.12204 -0.00003 0.02065 6 R6 0.00004 0.00164 0.00024 0.02265 7 R7 0.62153 0.63475 -0.00008 0.04122 8 R8 -0.00284 -0.00473 0.00063 0.04693 9 R9 -0.00229 -0.00396 0.00057 0.05141 10 R10 -0.04990 -0.12232 -0.00002 0.05309 11 R11 -0.00229 -0.00381 0.00010 0.06276 12 R12 -0.00284 -0.00437 0.00034 0.06316 13 R13 0.05138 0.11896 -0.00021 0.06322 14 R14 0.00004 0.00157 -0.00001 0.06474 15 R15 0.00296 -0.00016 -0.00008 0.06654 16 R16 0.00352 -0.00073 0.00002 0.07195 17 A1 0.11382 0.10988 0.00001 0.07868 18 A2 -0.02814 -0.01620 -0.00021 0.08152 19 A3 -0.02432 -0.02359 0.00001 0.08291 20 A4 0.00023 -0.01046 0.00018 0.08371 21 A5 0.02113 -0.00988 0.00006 0.08721 22 A6 -0.01791 -0.00825 -0.00003 0.09791 23 A7 0.00111 -0.01315 -0.00025 0.11945 24 A8 -0.00675 0.00498 -0.00003 0.15004 25 A9 0.00934 0.01553 -0.00002 0.15018 26 A10 -0.10574 -0.09542 -0.00003 0.15911 27 A11 0.02381 0.03483 0.00000 0.19265 28 A12 0.03051 0.03155 -0.00080 0.21940 29 A13 0.01007 0.01325 0.00027 0.36020 30 A14 -0.03722 -0.07782 0.00000 0.36031 31 A15 0.01577 0.01604 -0.00001 0.36031 32 A16 -0.13441 -0.12008 -0.00011 0.36045 33 A17 -0.00164 -0.04844 0.00008 0.36057 34 A18 0.00306 0.00204 -0.00002 0.36057 35 A19 0.02192 0.02608 0.00003 0.36058 36 A20 0.03159 0.04191 -0.00009 0.36067 37 A21 0.01770 0.01871 -0.00001 0.36368 38 A22 0.00327 -0.01609 0.00010 0.36416 39 A23 0.00655 0.01468 0.00045 0.39337 40 A24 -0.00649 0.00731 0.00114 0.39993 41 A25 0.11443 0.10785 -0.00017 0.41618 42 A26 0.01702 -0.00400 0.00059 0.45378 43 A27 0.00400 -0.01277 0.000001000.00000 44 A28 -0.02023 -0.02294 0.000001000.00000 45 A29 -0.03238 -0.01752 0.000001000.00000 46 A30 -0.01772 -0.00809 0.000001000.00000 47 D1 0.04750 0.04375 0.000001000.00000 48 D2 0.03422 0.01769 0.000001000.00000 49 D3 0.11431 0.10016 0.000001000.00000 50 D4 0.10102 0.07409 0.000001000.00000 51 D5 -0.03766 -0.00245 0.000001000.00000 52 D6 -0.05094 -0.02851 0.000001000.00000 53 D7 0.00356 0.00781 0.000001000.00000 54 D8 0.00130 0.01542 0.000001000.00000 55 D9 0.01514 0.02612 0.000001000.00000 56 D10 -0.01106 -0.01390 0.000001000.00000 57 D11 -0.01332 -0.00629 0.000001000.00000 58 D12 0.00053 0.00441 0.000001000.00000 59 D13 0.00246 -0.00196 0.000001000.00000 60 D14 0.00020 0.00565 0.000001000.00000 61 D15 0.01405 0.01634 0.000001000.00000 62 D16 0.06655 0.06193 0.000001000.00000 63 D17 0.11714 0.09595 0.000001000.00000 64 D18 -0.03052 -0.07689 0.000001000.00000 65 D19 0.07664 0.08589 0.000001000.00000 66 D20 0.12722 0.11992 0.000001000.00000 67 D21 -0.02044 -0.05293 0.000001000.00000 68 D22 -0.00834 -0.00991 0.000001000.00000 69 D23 -0.00813 -0.01661 0.000001000.00000 70 D24 0.01003 -0.00834 0.000001000.00000 71 D25 -0.02058 -0.00443 0.000001000.00000 72 D26 -0.02037 -0.01113 0.000001000.00000 73 D27 -0.00221 -0.00286 0.000001000.00000 74 D28 -0.01178 -0.00437 0.000001000.00000 75 D29 -0.01157 -0.01107 0.000001000.00000 76 D30 0.00659 -0.00280 0.000001000.00000 77 D31 -0.04127 -0.03315 0.000001000.00000 78 D32 -0.05020 -0.05318 0.000001000.00000 79 D33 0.03341 0.08723 0.000001000.00000 80 D34 0.02447 0.06720 0.000001000.00000 81 D35 -0.11715 -0.09520 0.000001000.00000 82 D36 -0.12609 -0.11522 0.000001000.00000 83 D37 -0.08036 -0.07908 0.000001000.00000 84 D38 0.00155 -0.02694 0.000001000.00000 85 D39 -0.15031 -0.13058 0.000001000.00000 86 D40 -0.06883 -0.05759 0.000001000.00000 87 D41 0.01308 -0.00546 0.000001000.00000 88 D42 -0.13878 -0.10909 0.000001000.00000 RFO step: Lambda0=2.445242682D-05 Lambda=-3.46967809D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00360967 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60824 -0.00037 0.00000 0.00199 0.00199 2.61022 R2 4.05149 0.00114 0.00000 -0.00592 -0.00592 4.04557 R3 2.02932 0.00003 0.00000 0.00009 0.00009 2.02941 R4 2.03002 -0.00009 0.00000 -0.00024 -0.00024 2.02978 R5 2.61103 0.00101 0.00000 0.00013 0.00013 2.61116 R6 2.03387 0.00008 0.00000 0.00035 0.00035 2.03421 R7 4.02986 -0.00015 0.00000 0.01940 0.01940 4.04927 R8 2.02936 0.00005 0.00000 0.00001 0.00001 2.02937 R9 2.02964 0.00016 0.00000 0.00045 0.00045 2.03009 R10 2.61094 0.00111 0.00000 0.00023 0.00023 2.61117 R11 2.02964 0.00017 0.00000 0.00047 0.00047 2.03011 R12 2.02923 0.00010 0.00000 0.00018 0.00018 2.02941 R13 2.60846 -0.00046 0.00000 0.00163 0.00163 2.61009 R14 2.03378 0.00011 0.00000 0.00048 0.00048 2.03426 R15 2.03004 -0.00009 0.00000 -0.00021 -0.00021 2.02983 R16 2.02929 0.00003 0.00000 0.00008 0.00008 2.02937 A1 1.80209 0.00004 0.00000 0.00437 0.00438 1.80647 A2 2.08762 0.00009 0.00000 0.00065 0.00065 2.08827 A3 2.07646 -0.00004 0.00000 -0.00129 -0.00130 2.07517 A4 1.76591 -0.00016 0.00000 -0.00150 -0.00150 1.76441 A5 1.59063 0.00002 0.00000 -0.00002 -0.00002 1.59062 A6 2.00262 -0.00001 0.00000 -0.00099 -0.00099 2.00163 A7 2.12602 -0.00044 0.00000 -0.00284 -0.00285 2.12317 A8 2.04997 0.00019 0.00000 0.00013 0.00012 2.05009 A9 2.05012 0.00017 0.00000 -0.00005 -0.00006 2.05005 A10 1.80573 0.00019 0.00000 -0.00004 -0.00003 1.80569 A11 2.08781 -0.00006 0.00000 -0.00074 -0.00074 2.08707 A12 2.07335 -0.00008 0.00000 0.00070 0.00069 2.07404 A13 1.76699 -0.00013 0.00000 -0.00185 -0.00185 1.76514 A14 1.59433 0.00024 0.00000 0.00275 0.00274 1.59707 A15 2.00114 -0.00001 0.00000 -0.00030 -0.00030 2.00084 A16 1.80662 0.00015 0.00000 -0.00111 -0.00110 1.80552 A17 1.59306 0.00028 0.00000 0.00399 0.00398 1.59704 A18 1.76705 -0.00010 0.00000 -0.00181 -0.00181 1.76524 A19 2.07334 -0.00006 0.00000 0.00093 0.00093 2.07427 A20 2.08797 -0.00009 0.00000 -0.00107 -0.00107 2.08690 A21 2.00108 -0.00002 0.00000 -0.00024 -0.00023 2.00085 A22 2.12592 -0.00044 0.00000 -0.00306 -0.00306 2.12286 A23 2.05045 0.00015 0.00000 -0.00016 -0.00018 2.05027 A24 2.04981 0.00022 0.00000 0.00057 0.00056 2.05037 A25 1.80222 0.00006 0.00000 0.00416 0.00417 1.80639 A26 1.59186 -0.00005 0.00000 -0.00073 -0.00072 1.59114 A27 1.76440 -0.00010 0.00000 -0.00058 -0.00059 1.76381 A28 2.07588 -0.00001 0.00000 -0.00068 -0.00068 2.07520 A29 2.08818 0.00006 0.00000 0.00016 0.00016 2.08833 A30 2.00272 -0.00001 0.00000 -0.00109 -0.00109 2.00162 D1 1.12818 -0.00002 0.00000 -0.00210 -0.00210 1.12608 D2 -1.64770 0.00019 0.00000 0.00638 0.00638 -1.64132 D3 3.07042 -0.00015 0.00000 -0.00058 -0.00058 3.06984 D4 0.29454 0.00006 0.00000 0.00790 0.00790 0.30243 D5 -0.59692 -0.00006 0.00000 -0.00427 -0.00427 -0.60119 D6 2.91039 0.00015 0.00000 0.00421 0.00421 2.91459 D7 0.00151 0.00000 0.00000 0.00078 0.00078 0.00228 D8 -2.09544 0.00001 0.00000 0.00102 0.00102 -2.09443 D9 2.17156 0.00004 0.00000 0.00237 0.00237 2.17392 D10 -2.16851 -0.00006 0.00000 -0.00106 -0.00106 -2.16958 D11 2.01772 -0.00004 0.00000 -0.00082 -0.00082 2.01690 D12 0.00154 -0.00001 0.00000 0.00053 0.00053 0.00206 D13 2.09869 -0.00003 0.00000 0.00013 0.00013 2.09882 D14 0.00174 -0.00002 0.00000 0.00037 0.00037 0.00211 D15 -2.01445 0.00001 0.00000 0.00172 0.00172 -2.01273 D16 -1.13178 -0.00002 0.00000 0.00415 0.00415 -1.12763 D17 -3.07801 0.00004 0.00000 0.00684 0.00683 -3.07118 D18 0.59886 0.00035 0.00000 0.00762 0.00762 0.60647 D19 1.64408 -0.00023 0.00000 -0.00430 -0.00429 1.63978 D20 -0.30216 -0.00017 0.00000 -0.00161 -0.00161 -0.30377 D21 -2.90848 0.00014 0.00000 -0.00083 -0.00082 -2.90930 D22 0.00190 -0.00002 0.00000 -0.00023 -0.00023 0.00167 D23 2.09727 0.00002 0.00000 0.00171 0.00171 2.09898 D24 -2.17081 0.00006 0.00000 0.00217 0.00217 -2.16865 D25 2.17406 -0.00007 0.00000 -0.00185 -0.00185 2.17220 D26 -2.01376 -0.00003 0.00000 0.00009 0.00009 -2.01367 D27 0.00134 0.00001 0.00000 0.00055 0.00055 0.00189 D28 -2.09369 -0.00004 0.00000 -0.00175 -0.00175 -2.09544 D29 0.00168 0.00000 0.00000 0.00019 0.00019 0.00187 D30 2.01678 0.00004 0.00000 0.00065 0.00065 2.01743 D31 1.12918 0.00006 0.00000 -0.00277 -0.00278 1.12640 D32 -1.64688 0.00025 0.00000 0.00525 0.00524 -1.64164 D33 -0.60048 -0.00034 0.00000 -0.00716 -0.00716 -0.60764 D34 2.90665 -0.00015 0.00000 0.00086 0.00086 2.90751 D35 3.07620 0.00001 0.00000 -0.00633 -0.00633 3.06987 D36 0.30014 0.00019 0.00000 0.00169 0.00169 0.30183 D37 -1.12873 0.00002 0.00000 -0.00004 -0.00005 -1.12878 D38 0.59772 -0.00001 0.00000 0.00136 0.00136 0.59907 D39 -3.06944 0.00007 0.00000 -0.00232 -0.00232 -3.07176 D40 1.64745 -0.00018 0.00000 -0.00821 -0.00821 1.63924 D41 -2.90929 -0.00020 0.00000 -0.00681 -0.00681 -2.91609 D42 -0.29326 -0.00013 0.00000 -0.01048 -0.01048 -0.30374 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.014134 0.001800 NO RMS Displacement 0.003609 0.001200 NO Predicted change in Energy=-5.123728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532708 -2.490801 0.227804 2 6 0 1.312071 -1.351018 0.265189 3 6 0 0.805857 -0.140445 0.698255 4 6 0 -0.690412 0.325860 -0.762991 5 6 0 -0.634695 -0.745921 -1.633323 6 6 0 -0.964729 -2.024874 -1.229496 7 1 0 0.938865 -3.399078 -0.176392 8 1 0 2.187641 -1.327599 -0.360585 9 1 0 -0.011450 -0.645674 -2.505296 10 1 0 -1.744305 -2.154630 -0.502035 11 1 0 -0.848618 -2.844582 -1.913493 12 1 0 -0.216830 -2.632135 0.984071 13 1 0 1.421363 0.738373 0.652566 14 1 0 0.076936 -0.136193 1.487388 15 1 0 -1.458400 0.344348 -0.012030 16 1 0 -0.363511 1.294111 -1.093026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381271 0.000000 3 C 2.412490 1.381768 0.000000 4 C 3.226651 2.806958 2.142779 0.000000 5 C 2.805571 2.785746 2.806785 1.381772 0.000000 6 C 2.140825 2.805705 3.225255 2.412224 1.381202 7 H 1.073920 2.128104 3.376594 4.107774 3.411448 8 H 2.106667 1.076459 2.107084 3.343508 3.150204 9 H 3.342220 3.150365 3.344545 2.107248 1.076485 10 H 2.414635 3.252054 3.464240 2.707696 2.120261 11 H 2.572620 3.412619 4.107417 3.376446 2.128060 12 H 1.074115 2.120280 2.708522 3.467887 3.253177 13 H 3.376047 2.127806 1.073897 2.575570 3.414056 14 H 2.708959 2.120171 1.074279 2.422091 3.258377 15 H 3.472765 3.259850 2.422063 1.074286 2.120322 16 H 4.107719 3.413067 2.575667 1.073916 2.127719 6 7 8 9 10 6 C 0.000000 7 H 2.573157 0.000000 8 H 3.343446 2.425777 0.000000 9 H 2.106798 3.729360 3.146554 0.000000 10 H 1.074139 2.975583 4.020471 3.048407 0.000000 11 H 1.073897 2.553445 3.732510 2.426166 1.808452 12 H 2.414125 1.808454 3.048179 4.020433 2.183965 13 H 4.107447 4.247172 2.425262 3.733714 4.441173 14 H 3.468954 3.762645 3.047873 4.026029 3.368799 15 H 2.709086 4.448272 4.026228 3.047980 2.562564 16 H 3.375758 4.956049 3.730712 2.425122 3.761605 11 12 13 14 15 11 H 0.000000 12 H 2.973242 0.000000 13 H 4.957321 3.762165 0.000000 14 H 4.444999 2.563074 1.808114 0.000000 15 H 3.762535 3.375375 2.981606 2.199188 0.000000 16 H 4.247031 4.444237 2.557676 2.983002 1.808143 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 1.072688 1.204503 -0.177228 2 6 0 1.392978 -0.002377 0.413335 3 6 0 1.069025 -1.207983 -0.178993 4 6 0 -1.073751 -1.204662 -0.177233 5 6 0 -1.392763 0.002980 0.413635 6 6 0 -1.068134 1.207555 -0.179100 7 1 0 1.280168 2.121528 0.341733 8 1 0 1.573408 -0.003347 1.474564 9 1 0 -1.573136 0.004288 1.474901 10 1 0 -1.088943 1.281190 -1.250510 11 1 0 -1.273269 2.126324 0.337657 12 1 0 1.095020 1.280334 -1.248430 13 1 0 1.275423 -2.125640 0.339235 14 1 0 1.096251 -1.282739 -1.250322 15 1 0 -1.102936 -1.281335 -1.248382 16 1 0 -1.282245 -2.120695 0.343065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367520 3.7494757 2.3765347 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 228.7405450204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 -0.000079 0.000782 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602792813 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 0.000024454 -0.000197971 0.000026983 2 6 -0.000458781 0.000212889 -0.000584873 3 6 -0.000012749 0.000098408 -0.000002717 4 6 0.000119300 0.000118656 0.000052274 5 6 0.000517924 -0.000087514 0.000474751 6 6 -0.000058789 -0.000237098 -0.000165595 7 1 0.000017813 -0.000022349 0.000020154 8 1 -0.000080161 0.000001552 0.000012980 9 1 -0.000017905 -0.000039027 0.000112253 10 1 -0.000165460 0.000109687 -0.000128242 11 1 -0.000009666 -0.000032700 -0.000023331 12 1 0.000126443 -0.000000608 0.000181200 13 1 -0.000037173 0.000105846 -0.000058111 14 1 -0.000233309 0.000027372 -0.000198532 15 1 0.000217279 -0.000125596 0.000219090 16 1 0.000050780 0.000068453 0.000061717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584873 RMS 0.000184218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832317 RMS 0.000149870 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 --- -0.06465 0.00560 0.00786 0.01449 0.01967 Eigenvalues --- 0.02099 0.04138 0.04645 0.05307 0.05590 Eigenvalues --- 0.06312 0.06398 0.06467 0.06643 0.06979 Eigenvalues --- 0.07569 0.07873 0.08294 0.08389 0.08712 Eigenvalues --- 0.08923 0.09830 0.12085 0.14963 0.14974 Eigenvalues --- 0.15941 0.19261 0.22703 0.36003 0.36031 Eigenvalues --- 0.36031 0.36050 0.36057 0.36058 0.36061 Eigenvalues --- 0.36070 0.36368 0.36433 0.39366 0.40018 Eigenvalues --- 0.41622 0.453511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D20 D39 D36 1 0.60777 -0.57656 -0.13771 0.13599 0.12743 R5 R10 R13 R1 A16 1 0.12244 0.12197 -0.12163 -0.12123 0.11956 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05080 -0.12123 0.00032 -0.06465 2 R2 -0.61096 0.60777 0.00002 0.00560 3 R3 0.00354 0.00004 -0.00007 0.00786 4 R4 0.00299 -0.00057 0.00001 0.01449 5 R5 -0.04451 0.12244 -0.00013 0.01967 6 R6 0.00003 0.00040 0.00007 0.02099 7 R7 0.62343 -0.57656 0.00001 0.04138 8 R8 -0.00282 0.00300 0.00003 0.04645 9 R9 -0.00229 0.00413 0.00000 0.05307 10 R10 -0.04983 0.12197 -0.00015 0.05590 11 R11 -0.00229 0.00444 -0.00001 0.06312 12 R12 -0.00283 0.00291 0.00001 0.06398 13 R13 0.05148 -0.12163 0.00000 0.06467 14 R14 0.00003 0.00133 0.00000 0.06643 15 R15 0.00299 -0.00009 -0.00014 0.06979 16 R16 0.00354 -0.00031 -0.00044 0.07569 17 A1 0.11312 -0.10376 0.00001 0.07873 18 A2 -0.02838 0.01569 0.00000 0.08294 19 A3 -0.02460 0.03186 0.00005 0.08389 20 A4 0.00041 0.00205 0.00004 0.08712 21 A5 0.02183 -0.01081 -0.00074 0.08923 22 A6 -0.01794 0.01224 -0.00018 0.09830 23 A7 0.00125 0.00169 -0.00058 0.12085 24 A8 -0.00659 -0.00221 0.00009 0.14963 25 A9 0.00946 -0.01144 -0.00001 0.14974 26 A10 -0.10623 0.09740 -0.00005 0.15941 27 A11 0.02370 -0.04230 0.00002 0.19261 28 A12 0.03072 -0.03418 0.00078 0.22703 29 A13 0.01037 -0.00447 0.00005 0.36003 30 A14 -0.03705 0.09380 0.00000 0.36031 31 A15 0.01580 -0.01940 -0.00001 0.36031 32 A16 -0.13507 0.11956 0.00005 0.36050 33 A17 -0.00126 0.06845 0.00002 0.36057 34 A18 0.00328 0.00558 0.00000 0.36058 35 A19 0.02226 -0.02757 0.00008 0.36061 36 A20 0.03134 -0.04999 0.00004 0.36070 37 A21 0.01776 -0.02261 0.00000 0.36368 38 A22 0.00364 0.00431 -0.00014 0.36433 39 A23 0.00654 -0.01019 -0.00008 0.39366 40 A24 -0.00644 -0.00339 -0.00016 0.40018 41 A25 0.11372 -0.10103 0.00001 0.41622 42 A26 0.01772 -0.01669 0.00015 0.45351 43 A27 0.00417 0.00456 0.000001000.00000 44 A28 -0.02043 0.03427 0.000001000.00000 45 A29 -0.03268 0.01410 0.000001000.00000 46 A30 -0.01776 0.01161 0.000001000.00000 47 D1 0.04870 -0.04526 0.000001000.00000 48 D2 0.03436 -0.00689 0.000001000.00000 49 D3 0.11535 -0.10834 0.000001000.00000 50 D4 0.10101 -0.06997 0.000001000.00000 51 D5 -0.03664 0.01899 0.000001000.00000 52 D6 -0.05097 0.05735 0.000001000.00000 53 D7 0.00353 -0.00691 0.000001000.00000 54 D8 0.00116 -0.02131 0.000001000.00000 55 D9 0.01488 -0.02997 0.000001000.00000 56 D10 -0.01082 0.01664 0.000001000.00000 57 D11 -0.01319 0.00225 0.000001000.00000 58 D12 0.00053 -0.00641 0.000001000.00000 59 D13 0.00259 0.00630 0.000001000.00000 60 D14 0.00022 -0.00810 0.000001000.00000 61 D15 0.01393 -0.01676 0.000001000.00000 62 D16 0.06548 -0.05857 0.000001000.00000 63 D17 0.11591 -0.10122 0.000001000.00000 64 D18 -0.03180 0.09977 0.000001000.00000 65 D19 0.07654 -0.09505 0.000001000.00000 66 D20 0.12697 -0.13771 0.000001000.00000 67 D21 -0.02074 0.06329 0.000001000.00000 68 D22 -0.00844 0.00951 0.000001000.00000 69 D23 -0.00849 0.02101 0.000001000.00000 70 D24 0.00986 0.01427 0.000001000.00000 71 D25 -0.02059 0.00008 0.000001000.00000 72 D26 -0.02064 0.01157 0.000001000.00000 73 D27 -0.00229 0.00484 0.000001000.00000 74 D28 -0.01164 0.00124 0.000001000.00000 75 D29 -0.01169 0.01273 0.000001000.00000 76 D30 0.00666 0.00600 0.000001000.00000 77 D31 -0.04014 0.03167 0.000001000.00000 78 D32 -0.05002 0.06039 0.000001000.00000 79 D33 0.03467 -0.11201 0.000001000.00000 80 D34 0.02478 -0.08330 0.000001000.00000 81 D35 -0.11597 0.09871 0.000001000.00000 82 D36 -0.12585 0.12743 0.000001000.00000 83 D37 -0.08181 0.07724 0.000001000.00000 84 D38 0.00039 0.00842 0.000001000.00000 85 D39 -0.15148 0.13599 0.000001000.00000 86 D40 -0.06928 0.04713 0.000001000.00000 87 D41 0.01292 -0.02169 0.000001000.00000 88 D42 -0.13895 0.10589 0.000001000.00000 RFO step: Lambda0=1.551962045D-06 Lambda=-1.71592562D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259047 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61022 0.00007 0.00000 0.00047 0.00047 2.61069 R2 4.04557 -0.00008 0.00000 -0.00772 -0.00772 4.03785 R3 2.02941 0.00002 0.00000 0.00004 0.00004 2.02945 R4 2.02978 0.00004 0.00000 0.00005 0.00005 2.02983 R5 2.61116 0.00003 0.00000 -0.00056 -0.00056 2.61060 R6 2.03421 -0.00007 0.00000 -0.00023 -0.00023 2.03398 R7 4.04927 -0.00083 0.00000 -0.00539 -0.00539 4.04388 R8 2.02937 0.00007 0.00000 0.00019 0.00019 2.02956 R9 2.03009 0.00001 0.00000 0.00002 0.00002 2.03011 R10 2.61117 0.00005 0.00000 -0.00053 -0.00053 2.61064 R11 2.03011 0.00000 0.00000 -0.00002 -0.00002 2.03008 R12 2.02941 0.00006 0.00000 0.00017 0.00017 2.02957 R13 2.61009 0.00008 0.00000 0.00048 0.00048 2.61057 R14 2.03426 -0.00010 0.00000 -0.00033 -0.00033 2.03393 R15 2.02983 0.00002 0.00000 -0.00001 -0.00001 2.02982 R16 2.02937 0.00004 0.00000 0.00010 0.00010 2.02947 A1 1.80647 -0.00023 0.00000 -0.00083 -0.00083 1.80564 A2 2.08827 0.00005 0.00000 -0.00008 -0.00008 2.08819 A3 2.07517 -0.00007 0.00000 -0.00094 -0.00094 2.07422 A4 1.76441 0.00005 0.00000 0.00069 0.00069 1.76510 A5 1.59062 0.00027 0.00000 0.00292 0.00292 1.59354 A6 2.00163 -0.00002 0.00000 -0.00033 -0.00034 2.00129 A7 2.12317 0.00034 0.00000 0.00107 0.00107 2.12424 A8 2.05009 -0.00012 0.00000 -0.00061 -0.00061 2.04948 A9 2.05005 -0.00017 0.00000 -0.00077 -0.00077 2.04928 A10 1.80569 -0.00011 0.00000 -0.00123 -0.00123 1.80446 A11 2.08707 0.00008 0.00000 0.00063 0.00062 2.08770 A12 2.07404 0.00005 0.00000 0.00073 0.00072 2.07477 A13 1.76514 -0.00011 0.00000 -0.00122 -0.00122 1.76392 A14 1.59707 -0.00005 0.00000 -0.00145 -0.00145 1.59562 A15 2.00084 0.00001 0.00000 0.00067 0.00067 2.00150 A16 1.80552 -0.00009 0.00000 -0.00134 -0.00134 1.80418 A17 1.59704 -0.00006 0.00000 -0.00134 -0.00134 1.59569 A18 1.76524 -0.00011 0.00000 -0.00113 -0.00113 1.76411 A19 2.07427 0.00004 0.00000 0.00065 0.00064 2.07492 A20 2.08690 0.00008 0.00000 0.00067 0.00067 2.08757 A21 2.00085 0.00001 0.00000 0.00065 0.00065 2.00150 A22 2.12286 0.00036 0.00000 0.00109 0.00109 2.12395 A23 2.05027 -0.00018 0.00000 -0.00088 -0.00088 2.04940 A24 2.05037 -0.00013 0.00000 -0.00075 -0.00075 2.04961 A25 1.80639 -0.00027 0.00000 -0.00101 -0.00101 1.80538 A26 1.59114 0.00027 0.00000 0.00265 0.00265 1.59379 A27 1.76381 0.00007 0.00000 0.00097 0.00097 1.76478 A28 2.07520 -0.00009 0.00000 -0.00135 -0.00135 2.07385 A29 2.08833 0.00008 0.00000 0.00036 0.00036 2.08869 A30 2.00162 -0.00002 0.00000 -0.00030 -0.00030 2.00132 D1 1.12608 0.00016 0.00000 0.00182 0.00182 1.12790 D2 -1.64132 0.00003 0.00000 0.00291 0.00291 -1.63841 D3 3.06984 0.00008 0.00000 0.00205 0.00205 3.07189 D4 0.30243 -0.00005 0.00000 0.00315 0.00315 0.30558 D5 -0.60119 0.00000 0.00000 -0.00084 -0.00084 -0.60203 D6 2.91459 -0.00013 0.00000 0.00025 0.00025 2.91485 D7 0.00228 -0.00003 0.00000 -0.00022 -0.00022 0.00206 D8 -2.09443 0.00004 0.00000 0.00059 0.00059 -2.09384 D9 2.17392 -0.00002 0.00000 0.00018 0.00018 2.17411 D10 -2.16958 -0.00001 0.00000 -0.00009 -0.00009 -2.16967 D11 2.01690 0.00006 0.00000 0.00071 0.00072 2.01761 D12 0.00206 0.00000 0.00000 0.00031 0.00031 0.00237 D13 2.09882 -0.00006 0.00000 -0.00049 -0.00049 2.09833 D14 0.00211 0.00001 0.00000 0.00032 0.00032 0.00242 D15 -2.01273 -0.00005 0.00000 -0.00009 -0.00009 -2.01282 D16 -1.12763 -0.00022 0.00000 -0.00135 -0.00135 -1.12899 D17 -3.07118 -0.00004 0.00000 0.00074 0.00074 -3.07044 D18 0.60647 -0.00032 0.00000 -0.00358 -0.00358 0.60290 D19 1.63978 -0.00008 0.00000 -0.00242 -0.00242 1.63736 D20 -0.30377 0.00010 0.00000 -0.00032 -0.00032 -0.30409 D21 -2.90930 -0.00018 0.00000 -0.00464 -0.00464 -2.91394 D22 0.00167 0.00001 0.00000 -0.00032 -0.00032 0.00135 D23 2.09898 0.00002 0.00000 -0.00026 -0.00026 2.09871 D24 -2.16865 0.00000 0.00000 -0.00004 -0.00004 -2.16869 D25 2.17220 0.00000 0.00000 -0.00065 -0.00065 2.17156 D26 -2.01367 0.00001 0.00000 -0.00059 -0.00059 -2.01426 D27 0.00189 0.00000 0.00000 -0.00037 -0.00037 0.00152 D28 -2.09544 -0.00001 0.00000 -0.00045 -0.00045 -2.09589 D29 0.00187 0.00000 0.00000 -0.00039 -0.00039 0.00148 D30 2.01743 -0.00002 0.00000 -0.00017 -0.00017 2.01726 D31 1.12640 0.00021 0.00000 0.00188 0.00189 1.12829 D32 -1.64164 0.00009 0.00000 0.00369 0.00369 -1.63795 D33 -0.60764 0.00033 0.00000 0.00407 0.00407 -0.60357 D34 2.90751 0.00021 0.00000 0.00587 0.00587 2.91338 D35 3.06987 0.00005 0.00000 -0.00014 -0.00014 3.06973 D36 0.30183 -0.00007 0.00000 0.00167 0.00166 0.30350 D37 -1.12878 -0.00012 0.00000 -0.00179 -0.00179 -1.13057 D38 0.59907 0.00002 0.00000 0.00031 0.00031 0.59938 D39 -3.07176 -0.00005 0.00000 -0.00246 -0.00246 -3.07422 D40 1.63924 -0.00001 0.00000 -0.00362 -0.00362 1.63562 D41 -2.91609 0.00013 0.00000 -0.00152 -0.00152 -2.91761 D42 -0.30374 0.00006 0.00000 -0.00429 -0.00429 -0.30803 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.010328 0.001800 NO RMS Displacement 0.002591 0.001200 NO Predicted change in Energy=-7.805208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531041 -2.490800 0.226362 2 6 0 1.309779 -1.350268 0.263048 3 6 0 0.804854 -0.139927 0.697312 4 6 0 -0.689651 0.325661 -0.761788 5 6 0 -0.632477 -0.746534 -1.631067 6 6 0 -0.963425 -2.025861 -1.228304 7 1 0 0.937879 -3.399028 -0.177310 8 1 0 2.183452 -1.326063 -0.365132 9 1 0 -0.005984 -0.646862 -2.500558 10 1 0 -1.744965 -2.154446 -0.502751 11 1 0 -0.848073 -2.845307 -1.912823 12 1 0 -0.216322 -2.632592 0.984727 13 1 0 1.419839 0.739308 0.650265 14 1 0 0.074962 -0.135109 1.485558 15 1 0 -1.456572 0.343651 -0.009741 16 1 0 -0.361844 1.293916 -1.091194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381518 0.000000 3 C 2.413166 1.381470 0.000000 4 C 3.224745 2.802989 2.139928 0.000000 5 C 2.801121 2.779303 2.802720 1.381491 0.000000 6 C 2.136738 2.801431 3.223593 2.412933 1.381456 7 H 1.073939 2.128295 3.377040 4.106553 3.408100 8 H 2.106405 1.076337 2.106237 3.337701 3.141322 9 H 3.335355 3.140626 3.337786 2.106306 1.076310 10 H 2.413491 3.250324 3.464104 2.707714 2.119655 11 H 2.569774 3.409674 4.106586 3.377131 2.128547 12 H 1.074138 2.119943 2.709020 3.467797 3.251581 13 H 3.376871 2.127999 1.073999 2.571954 3.409429 14 H 2.709772 2.120357 1.074289 2.418161 3.253868 15 H 3.469937 3.255223 2.418227 1.074275 2.120456 16 H 4.105761 3.408813 2.572129 1.074004 2.127943 6 7 8 9 10 6 C 0.000000 7 H 2.570045 0.000000 8 H 3.337307 2.425678 0.000000 9 H 2.106410 3.723275 3.132888 0.000000 10 H 1.074134 2.975322 4.017165 3.047638 0.000000 11 H 1.073948 2.551124 3.727411 2.426459 1.808316 12 H 2.413253 1.808295 3.047631 4.016787 2.185855 13 H 4.105500 4.247704 2.424849 3.725872 4.440635 14 H 3.466733 3.763366 3.047811 4.019647 3.367970 15 H 2.709737 4.446247 4.020451 3.047867 2.562560 16 H 3.376628 4.954613 3.724244 2.424781 3.761713 11 12 13 14 15 11 H 0.000000 12 H 2.973240 0.000000 13 H 4.956038 3.762792 0.000000 14 H 4.443665 2.563806 1.808594 0.000000 15 H 3.763169 3.374198 2.977565 2.193336 0.000000 16 H 4.247901 4.443883 2.552384 2.978684 1.808583 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 1.070256 1.205188 -0.177357 2 6 0 1.389810 -0.002148 0.413250 3 6 0 1.067892 -1.207977 -0.179038 4 6 0 -1.072033 -1.205119 -0.177458 5 6 0 -1.389489 0.002459 0.413724 6 6 0 -1.066480 1.207807 -0.178916 7 1 0 1.278359 2.122023 0.341730 8 1 0 1.567170 -0.003180 1.474873 9 1 0 -1.565711 0.003395 1.475509 10 1 0 -1.090302 1.280923 -1.250294 11 1 0 -1.272758 2.126444 0.337728 12 1 0 1.095553 1.280841 -1.248529 13 1 0 1.273173 -2.125677 0.339768 14 1 0 1.093664 -1.282964 -1.250397 15 1 0 -1.099672 -1.281619 -1.248649 16 1 0 -1.279205 -2.121448 0.343026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346078 3.7623239 2.3812030 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 228.8677252158 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000028 -0.000126 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) = -231.602800605 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 -0.000220751 -0.000112093 0.000018012 2 6 0.000081419 0.000361583 -0.000070127 3 6 0.000232130 -0.000204727 0.000156868 4 6 -0.000127265 -0.000075060 -0.000280302 5 6 0.000131349 0.000336444 0.000059283 6 6 -0.000047761 -0.000192340 0.000168535 7 1 0.000037017 0.000017218 -0.000009846 8 1 0.000066386 -0.000019870 0.000012662 9 1 -0.000043171 0.000010595 -0.000102597 10 1 -0.000237029 0.000022303 -0.000118303 11 1 0.000062825 0.000039658 -0.000019970 12 1 0.000091056 -0.000054595 0.000192943 13 1 -0.000037212 -0.000024489 0.000003084 14 1 -0.000032878 -0.000016674 -0.000069197 15 1 0.000062358 -0.000058528 0.000026419 16 1 -0.000018474 -0.000029424 0.000032535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361583 RMS 0.000128217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216981 RMS 0.000073181 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 --- -0.07325 0.00608 0.00981 0.01498 0.01724 Eigenvalues --- 0.02116 0.04135 0.04844 0.05311 0.05808 Eigenvalues --- 0.06307 0.06451 0.06538 0.06659 0.07052 Eigenvalues --- 0.07580 0.07874 0.08290 0.08330 0.08707 Eigenvalues --- 0.09050 0.09816 0.11834 0.14953 0.14969 Eigenvalues --- 0.15927 0.19264 0.23174 0.36007 0.36031 Eigenvalues --- 0.36031 0.36051 0.36057 0.36058 0.36064 Eigenvalues --- 0.36085 0.36368 0.36460 0.39368 0.40200 Eigenvalues --- 0.41620 0.453491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 1 0.60964 -0.54660 -0.13328 -0.13304 0.13248 R10 D39 D42 D20 D17 1 0.13098 0.13067 0.13003 -0.11938 -0.10941 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05082 -0.13304 -0.00018 -0.07325 2 R2 -0.61037 0.60964 -0.00003 0.00608 3 R3 0.00354 -0.00055 -0.00005 0.00981 4 R4 0.00299 -0.00620 0.00002 0.01498 5 R5 -0.04448 0.13248 0.00009 0.01724 6 R6 0.00004 -0.00225 0.00001 0.02116 7 R7 0.62410 -0.54660 0.00001 0.04135 8 R8 -0.00283 0.00497 -0.00012 0.04844 9 R9 -0.00228 0.00550 0.00001 0.05311 10 R10 -0.04980 0.13098 0.00012 0.05808 11 R11 -0.00228 0.00583 -0.00003 0.06307 12 R12 -0.00283 0.00493 0.00001 0.06451 13 R13 0.05149 -0.13328 -0.00011 0.06538 14 R14 0.00004 -0.00196 -0.00015 0.06659 15 R15 0.00299 -0.00623 0.00020 0.07052 16 R16 0.00354 -0.00013 0.00004 0.07580 17 A1 0.11307 -0.10492 0.00000 0.07874 18 A2 -0.02849 0.02571 0.00002 0.08290 19 A3 -0.02479 0.04098 -0.00021 0.08330 20 A4 0.00049 -0.00224 -0.00001 0.08707 21 A5 0.02186 -0.05601 0.00015 0.09050 22 A6 -0.01803 0.01827 -0.00001 0.09816 23 A7 0.00127 0.01348 -0.00011 0.11834 24 A8 -0.00656 -0.00459 0.00003 0.14953 25 A9 0.00948 -0.01181 0.00000 0.14969 26 A10 -0.10628 0.09200 0.00001 0.15927 27 A11 0.02346 -0.04295 0.00003 0.19264 28 A12 0.03046 -0.03281 -0.00021 0.23174 29 A13 0.01049 0.00633 -0.00002 0.36007 30 A14 -0.03690 0.09123 0.00000 0.36031 31 A15 0.01564 -0.02075 0.00000 0.36031 32 A16 -0.13514 0.10895 0.00005 0.36051 33 A17 -0.00107 0.07071 0.00000 0.36057 34 A18 0.00338 0.01366 0.00001 0.36058 35 A19 0.02197 -0.02554 0.00000 0.36064 36 A20 0.03109 -0.04974 -0.00011 0.36085 37 A21 0.01764 -0.02370 0.00000 0.36368 38 A22 0.00360 0.01516 0.00009 0.36460 39 A23 0.00659 -0.00941 -0.00011 0.39368 40 A24 -0.00637 -0.00522 0.00040 0.40200 41 A25 0.11367 -0.10104 0.00004 0.41620 42 A26 0.01781 -0.06143 0.00003 0.45349 43 A27 0.00419 -0.00101 0.000001000.00000 44 A28 -0.02060 0.04563 0.000001000.00000 45 A29 -0.03280 0.02193 0.000001000.00000 46 A30 -0.01785 0.01750 0.000001000.00000 47 D1 0.04877 -0.04460 0.000001000.00000 48 D2 0.03427 -0.03315 0.000001000.00000 49 D3 0.11540 -0.10901 0.000001000.00000 50 D4 0.10091 -0.09756 0.000001000.00000 51 D5 -0.03643 0.07097 0.000001000.00000 52 D6 -0.05093 0.08241 0.000001000.00000 53 D7 0.00351 -0.00445 0.000001000.00000 54 D8 0.00104 -0.01751 0.000001000.00000 55 D9 0.01478 -0.02130 0.000001000.00000 56 D10 -0.01076 0.01035 0.000001000.00000 57 D11 -0.01323 -0.00271 0.000001000.00000 58 D12 0.00051 -0.00650 0.000001000.00000 59 D13 0.00268 0.00469 0.000001000.00000 60 D14 0.00021 -0.00837 0.000001000.00000 61 D15 0.01396 -0.01216 0.000001000.00000 62 D16 0.06534 -0.05737 0.000001000.00000 63 D17 0.11576 -0.10941 0.000001000.00000 64 D18 -0.03194 0.09520 0.000001000.00000 65 D19 0.07656 -0.06734 0.000001000.00000 66 D20 0.12697 -0.11938 0.000001000.00000 67 D21 -0.02072 0.08523 0.000001000.00000 68 D22 -0.00841 0.00824 0.000001000.00000 69 D23 -0.00841 0.02031 0.000001000.00000 70 D24 0.00986 0.01382 0.000001000.00000 71 D25 -0.02057 0.00029 0.000001000.00000 72 D26 -0.02057 0.01236 0.000001000.00000 73 D27 -0.00230 0.00587 0.000001000.00000 74 D28 -0.01169 0.00062 0.000001000.00000 75 D29 -0.01169 0.01268 0.000001000.00000 76 D30 0.00658 0.00619 0.000001000.00000 77 D31 -0.03997 0.03454 0.000001000.00000 78 D32 -0.05005 0.03432 0.000001000.00000 79 D33 0.03478 -0.10620 0.000001000.00000 80 D34 0.02471 -0.10641 0.000001000.00000 81 D35 -0.11584 0.10435 0.000001000.00000 82 D36 -0.12592 0.10414 0.000001000.00000 83 D37 -0.08195 0.06866 0.000001000.00000 84 D38 0.00012 -0.04945 0.000001000.00000 85 D39 -0.15161 0.13067 0.000001000.00000 86 D40 -0.06922 0.06802 0.000001000.00000 87 D41 0.01285 -0.05009 0.000001000.00000 88 D42 -0.13888 0.13003 0.000001000.00000 RFO step: Lambda0=4.562066516D-07 Lambda=-4.15560474D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151107 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 0.00021 0.00000 0.00002 0.00002 2.61071 R2 4.03785 0.00015 0.00000 0.00522 0.00522 4.04307 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02945 R4 2.02983 0.00008 0.00000 0.00024 0.00024 2.03007 R5 2.61060 -0.00022 0.00000 -0.00019 -0.00019 2.61041 R6 2.03398 0.00005 0.00000 0.00013 0.00013 2.03412 R7 4.04388 0.00017 0.00000 0.00033 0.00033 4.04421 R8 2.02956 -0.00004 0.00000 -0.00013 -0.00013 2.02943 R9 2.03011 -0.00003 0.00000 -0.00008 -0.00008 2.03003 R10 2.61064 -0.00021 0.00000 -0.00015 -0.00015 2.61049 R11 2.03008 -0.00003 0.00000 -0.00008 -0.00008 2.03001 R12 2.02957 -0.00004 0.00000 -0.00014 -0.00014 2.02944 R13 2.61057 0.00021 0.00000 0.00005 0.00005 2.61062 R14 2.03393 0.00006 0.00000 0.00017 0.00017 2.03411 R15 2.02982 0.00009 0.00000 0.00027 0.00027 2.03009 R16 2.02947 -0.00001 0.00000 -0.00005 -0.00005 2.02942 A1 1.80564 0.00000 0.00000 -0.00077 -0.00077 1.80487 A2 2.08819 -0.00003 0.00000 -0.00060 -0.00060 2.08759 A3 2.07422 -0.00003 0.00000 0.00001 0.00001 2.07423 A4 1.76510 0.00000 0.00000 -0.00022 -0.00022 1.76487 A5 1.59354 0.00014 0.00000 0.00238 0.00238 1.59592 A6 2.00129 0.00000 0.00000 -0.00003 -0.00003 2.00127 A7 2.12424 -0.00012 0.00000 -0.00068 -0.00068 2.12356 A8 2.04948 0.00007 0.00000 0.00016 0.00016 2.04964 A9 2.04928 0.00005 0.00000 0.00017 0.00017 2.04946 A10 1.80446 0.00001 0.00000 0.00006 0.00006 1.80452 A11 2.08770 0.00002 0.00000 0.00017 0.00017 2.08787 A12 2.07477 -0.00001 0.00000 -0.00009 -0.00009 2.07467 A13 1.76392 -0.00004 0.00000 -0.00040 -0.00040 1.76352 A14 1.59562 -0.00002 0.00000 -0.00029 -0.00029 1.59533 A15 2.00150 0.00001 0.00000 0.00023 0.00023 2.00174 A16 1.80418 0.00004 0.00000 0.00031 0.00031 1.80449 A17 1.59569 -0.00003 0.00000 -0.00030 -0.00030 1.59540 A18 1.76411 -0.00004 0.00000 -0.00043 -0.00043 1.76368 A19 2.07492 -0.00002 0.00000 -0.00014 -0.00014 2.07478 A20 2.08757 0.00002 0.00000 0.00012 0.00012 2.08769 A21 2.00150 0.00001 0.00000 0.00021 0.00021 2.00171 A22 2.12395 -0.00011 0.00000 -0.00042 -0.00042 2.12353 A23 2.04940 0.00005 0.00000 -0.00001 -0.00001 2.04939 A24 2.04961 0.00007 0.00000 0.00005 0.00005 2.04967 A25 1.80538 -0.00002 0.00000 -0.00083 -0.00083 1.80455 A26 1.59379 0.00016 0.00000 0.00251 0.00251 1.59630 A27 1.76478 0.00000 0.00000 -0.00022 -0.00022 1.76456 A28 2.07385 -0.00004 0.00000 0.00005 0.00005 2.07390 A29 2.08869 -0.00003 0.00000 -0.00068 -0.00068 2.08801 A30 2.00132 0.00000 0.00000 -0.00001 -0.00002 2.00131 D1 1.12790 0.00005 0.00000 0.00139 0.00139 1.12929 D2 -1.63841 0.00002 0.00000 0.00239 0.00239 -1.63602 D3 3.07189 0.00003 0.00000 0.00029 0.00029 3.07218 D4 0.30558 -0.00001 0.00000 0.00128 0.00128 0.30687 D5 -0.60203 -0.00011 0.00000 -0.00099 -0.00099 -0.60302 D6 2.91485 -0.00014 0.00000 0.00001 0.00001 2.91485 D7 0.00206 -0.00001 0.00000 -0.00101 -0.00101 0.00106 D8 -2.09384 -0.00001 0.00000 -0.00165 -0.00165 -2.09549 D9 2.17411 -0.00005 0.00000 -0.00219 -0.00219 2.17192 D10 -2.16967 0.00003 0.00000 0.00006 0.00006 -2.16961 D11 2.01761 0.00003 0.00000 -0.00059 -0.00059 2.01703 D12 0.00237 -0.00001 0.00000 -0.00112 -0.00112 0.00125 D13 2.09833 0.00000 0.00000 -0.00043 -0.00043 2.09789 D14 0.00242 0.00000 0.00000 -0.00108 -0.00108 0.00134 D15 -2.01282 -0.00004 0.00000 -0.00161 -0.00161 -2.01443 D16 -1.12899 -0.00006 0.00000 -0.00107 -0.00107 -1.13006 D17 -3.07044 -0.00003 0.00000 -0.00070 -0.00070 -3.07114 D18 0.60290 -0.00007 0.00000 -0.00141 -0.00141 0.60149 D19 1.63736 -0.00002 0.00000 -0.00207 -0.00207 1.63530 D20 -0.30409 0.00001 0.00000 -0.00169 -0.00169 -0.30578 D21 -2.91394 -0.00004 0.00000 -0.00240 -0.00240 -2.91634 D22 0.00135 0.00000 0.00000 -0.00051 -0.00051 0.00084 D23 2.09871 -0.00002 0.00000 -0.00069 -0.00069 2.09802 D24 -2.16869 -0.00001 0.00000 -0.00059 -0.00059 -2.16928 D25 2.17156 0.00002 0.00000 -0.00047 -0.00047 2.17109 D26 -2.01426 0.00000 0.00000 -0.00064 -0.00064 -2.01491 D27 0.00152 0.00000 0.00000 -0.00055 -0.00055 0.00097 D28 -2.09589 0.00002 0.00000 -0.00034 -0.00034 -2.09623 D29 0.00148 0.00000 0.00000 -0.00052 -0.00052 0.00096 D30 2.01726 0.00000 0.00000 -0.00042 -0.00042 2.01684 D31 1.12829 0.00005 0.00000 0.00131 0.00131 1.12960 D32 -1.63795 0.00002 0.00000 0.00241 0.00241 -1.63553 D33 -0.60357 0.00007 0.00000 0.00153 0.00153 -0.60204 D34 2.91338 0.00004 0.00000 0.00263 0.00263 2.91601 D35 3.06973 0.00003 0.00000 0.00106 0.00106 3.07079 D36 0.30350 0.00000 0.00000 0.00216 0.00216 0.30565 D37 -1.13057 -0.00002 0.00000 0.00000 0.00000 -1.13057 D38 0.59938 0.00014 0.00000 0.00251 0.00251 0.60189 D39 -3.07422 0.00001 0.00000 0.00118 0.00118 -3.07304 D40 1.63562 0.00000 0.00000 -0.00112 -0.00112 1.63451 D41 -2.91761 0.00017 0.00000 0.00140 0.00140 -2.91622 D42 -0.30803 0.00004 0.00000 0.00007 0.00007 -0.30796 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.006277 0.001800 NO RMS Displacement 0.001511 0.001200 NO Predicted change in Energy=-1.849577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531396 -2.490726 0.227940 2 6 0 1.310306 -1.350244 0.262896 3 6 0 0.805287 -0.140075 0.697202 4 6 0 -0.689801 0.325319 -0.761621 5 6 0 -0.632530 -0.746296 -1.631484 6 6 0 -0.964510 -2.025541 -1.229226 7 1 0 0.938251 -3.399008 -0.175584 8 1 0 2.182729 -1.325982 -0.367139 9 1 0 -0.004496 -0.646761 -2.499993 10 1 0 -1.748286 -2.154035 -0.505859 11 1 0 -0.847925 -2.844570 -1.913996 12 1 0 -0.214449 -2.632440 0.987994 13 1 0 1.419794 0.739387 0.649733 14 1 0 0.075378 -0.135489 1.485376 15 1 0 -1.456401 0.342389 -0.009282 16 1 0 -0.362250 1.293811 -1.090352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381529 0.000000 3 C 2.412630 1.381367 0.000000 4 C 3.225006 2.803137 2.140103 0.000000 5 C 2.802716 2.779935 2.803141 1.381413 0.000000 6 C 2.139502 2.803078 3.224638 2.412606 1.381481 7 H 1.073936 2.127939 3.376401 4.106654 3.409381 8 H 2.106573 1.076408 2.106311 3.336741 3.140109 9 H 3.336017 3.139610 3.336846 2.106305 1.076402 10 H 2.418424 3.254543 3.467582 2.707952 2.119828 11 H 2.572086 3.410254 4.106794 3.376562 2.128135 12 H 1.074267 2.120064 2.708562 3.469215 3.254842 13 H 3.376506 2.127954 1.073930 2.571723 3.409287 14 H 2.708549 2.120173 1.074246 2.418023 3.254079 15 H 3.469027 3.254805 2.418082 1.074234 2.120268 16 H 4.105998 3.408776 2.571871 1.073932 2.127889 6 7 8 9 10 6 C 0.000000 7 H 2.572368 0.000000 8 H 3.337318 2.425460 0.000000 9 H 2.106540 3.723778 3.129595 0.000000 10 H 1.074279 2.979349 4.019676 3.047827 0.000000 11 H 1.073923 2.553411 3.726089 2.425928 1.808408 12 H 2.418054 1.808385 3.047897 4.019087 2.193884 13 H 4.106120 4.247275 2.425252 3.724350 4.443424 14 H 3.467381 3.762166 3.047952 4.018824 3.371246 15 H 2.708747 4.445230 4.019302 3.047964 2.562014 16 H 3.376404 4.954862 3.723342 2.425056 3.761698 11 12 13 14 15 11 H 0.000000 12 H 2.977892 0.000000 13 H 4.955805 3.762232 0.000000 14 H 4.443798 2.562451 1.808635 0.000000 15 H 3.762297 3.374406 2.977315 2.192879 0.000000 16 H 4.247407 4.444864 2.551659 2.978051 1.808613 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 1.070065 1.206153 -0.177918 2 6 0 1.390056 -0.000555 0.413760 3 6 0 1.069639 -1.206477 -0.178913 4 6 0 -1.070464 -1.206066 -0.177983 5 6 0 -1.389879 0.000522 0.413982 6 6 0 -1.069436 1.206540 -0.178747 7 1 0 1.277150 2.123150 0.341285 8 1 0 1.565251 -0.001160 1.475815 9 1 0 -1.564343 0.000766 1.476152 10 1 0 -1.096405 1.280460 -1.250140 11 1 0 -1.276260 2.124305 0.339173 12 1 0 1.097479 1.281503 -1.249188 13 1 0 1.275377 -2.124125 0.339662 14 1 0 1.095510 -1.280947 -1.250263 15 1 0 -1.097368 -1.281554 -1.249224 16 1 0 -1.276280 -2.123101 0.341647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352601 3.7588367 2.3803832 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 228.8365924238 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000014 -0.000620 Ang= -0.07 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) = -231.602801544 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058668 -0.000137149 0.000028935 2 6 -0.000156254 0.000192668 -0.000243542 3 6 0.000130757 0.000001339 0.000074953 4 6 -0.000055245 0.000044539 -0.000154582 5 6 0.000297327 0.000091321 0.000193389 6 6 -0.000072061 -0.000127754 0.000054391 7 1 -0.000042090 -0.000013986 -0.000059393 8 1 0.000061726 -0.000041327 0.000112508 9 1 -0.000133326 0.000014629 -0.000080357 10 1 0.000016930 -0.000019164 0.000025699 11 1 0.000069176 -0.000031086 0.000016720 12 1 -0.000031840 0.000019282 -0.000015172 13 1 -0.000015256 0.000021678 0.000012335 14 1 -0.000003639 -0.000013498 -0.000002853 15 1 -0.000002036 -0.000024018 0.000007428 16 1 -0.000005502 0.000022527 0.000029543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297327 RMS 0.000092914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182714 RMS 0.000040089 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 --- -0.07389 0.00337 0.01371 0.01621 0.02033 Eigenvalues --- 0.02425 0.04134 0.04423 0.05314 0.05839 Eigenvalues --- 0.06312 0.06456 0.06592 0.07040 0.07181 Eigenvalues --- 0.07615 0.07877 0.08286 0.08518 0.08702 Eigenvalues --- 0.09359 0.09825 0.11718 0.14960 0.14965 Eigenvalues --- 0.15928 0.19258 0.23475 0.36000 0.36031 Eigenvalues --- 0.36031 0.36051 0.36057 0.36058 0.36066 Eigenvalues --- 0.36086 0.36368 0.36482 0.39347 0.40009 Eigenvalues --- 0.41621 0.454111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D34 D42 D33 1 0.57614 -0.53838 -0.16051 0.14220 -0.13649 R13 R1 R5 R10 D21 1 -0.13307 -0.13200 0.13195 0.13074 0.12952 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05079 -0.13200 -0.00014 -0.07389 2 R2 -0.61087 0.57614 -0.00001 0.00337 3 R3 0.00354 -0.00070 -0.00004 0.01371 4 R4 0.00298 -0.00696 0.00008 0.01621 5 R5 -0.04448 0.13195 0.00003 0.02033 6 R6 0.00003 -0.00192 -0.00010 0.02425 7 R7 0.62359 -0.53838 -0.00001 0.04134 8 R8 -0.00283 0.00516 0.00009 0.04423 9 R9 -0.00228 0.00605 0.00000 0.05314 10 R10 -0.04982 0.13074 0.00002 0.05839 11 R11 -0.00228 0.00628 0.00001 0.06312 12 R12 -0.00283 0.00520 -0.00001 0.06456 13 R13 0.05146 -0.13307 -0.00002 0.06592 14 R14 0.00003 -0.00173 0.00008 0.07040 15 R15 0.00298 -0.00699 0.00008 0.07181 16 R16 0.00354 -0.00026 -0.00005 0.07615 17 A1 0.11319 -0.09500 0.00001 0.07877 18 A2 -0.02844 0.02975 0.00000 0.08286 19 A3 -0.02494 0.04179 0.00010 0.08518 20 A4 0.00049 0.00045 -0.00001 0.08702 21 A5 0.02171 -0.08192 -0.00009 0.09359 22 A6 -0.01808 0.01951 0.00003 0.09825 23 A7 0.00134 0.01477 -0.00009 0.11718 24 A8 -0.00661 -0.00110 0.00002 0.14960 25 A9 0.00944 -0.01024 0.00002 0.14965 26 A10 -0.10617 0.09434 0.00003 0.15928 27 A11 0.02340 -0.04780 -0.00001 0.19258 28 A12 0.03043 -0.03291 0.00012 0.23475 29 A13 0.01049 0.01250 0.00001 0.36000 30 A14 -0.03699 0.10218 0.00000 0.36031 31 A15 0.01561 -0.02539 0.00000 0.36031 32 A16 -0.13503 0.10981 0.00001 0.36051 33 A17 -0.00118 0.08093 0.00000 0.36057 34 A18 0.00340 0.02035 0.00000 0.36058 35 A19 0.02193 -0.02498 0.00003 0.36066 36 A20 0.03109 -0.05453 0.00000 0.36086 37 A21 0.01762 -0.02820 -0.00001 0.36368 38 A22 0.00351 0.01396 -0.00003 0.36482 39 A23 0.00662 -0.00573 -0.00003 0.39347 40 A24 -0.00634 -0.00010 -0.00011 0.40009 41 A25 0.11378 -0.09157 0.00004 0.41621 42 A26 0.01765 -0.08716 0.00014 0.45411 43 A27 0.00420 0.00087 0.000001000.00000 44 A28 -0.02079 0.04565 0.000001000.00000 45 A29 -0.03271 0.02748 0.000001000.00000 46 A30 -0.01791 0.01851 0.000001000.00000 47 D1 0.04859 -0.06384 0.000001000.00000 48 D2 0.03420 -0.07174 0.000001000.00000 49 D3 0.11520 -0.11586 0.000001000.00000 50 D4 0.10080 -0.12376 0.000001000.00000 51 D5 -0.03650 0.07641 0.000001000.00000 52 D6 -0.05090 0.06851 0.000001000.00000 53 D7 0.00351 0.01104 0.000001000.00000 54 D8 0.00097 0.00413 0.000001000.00000 55 D9 0.01478 0.00503 0.000001000.00000 56 D10 -0.01072 0.01613 0.000001000.00000 57 D11 -0.01327 0.00922 0.000001000.00000 58 D12 0.00055 0.01012 0.000001000.00000 59 D13 0.00279 0.01487 0.000001000.00000 60 D14 0.00025 0.00796 0.000001000.00000 61 D15 0.01406 0.00886 0.000001000.00000 62 D16 0.06564 -0.04718 0.000001000.00000 63 D17 0.11600 -0.10626 0.000001000.00000 64 D18 -0.03167 0.11975 0.000001000.00000 65 D19 0.07674 -0.03741 0.000001000.00000 66 D20 0.12710 -0.09649 0.000001000.00000 67 D21 -0.02057 0.12952 0.000001000.00000 68 D22 -0.00834 0.01869 0.000001000.00000 69 D23 -0.00836 0.03443 0.000001000.00000 70 D24 0.00985 0.02641 0.000001000.00000 71 D25 -0.02047 0.00890 0.000001000.00000 72 D26 -0.02050 0.02464 0.000001000.00000 73 D27 -0.00228 0.01662 0.000001000.00000 74 D28 -0.01162 0.00764 0.000001000.00000 75 D29 -0.01165 0.02339 0.000001000.00000 76 D30 0.00656 0.01537 0.000001000.00000 77 D31 -0.04029 0.01706 0.000001000.00000 78 D32 -0.05026 -0.00696 0.000001000.00000 79 D33 0.03452 -0.13649 0.000001000.00000 80 D34 0.02455 -0.16051 0.000001000.00000 81 D35 -0.11608 0.09355 0.000001000.00000 82 D36 -0.12606 0.06953 0.000001000.00000 83 D37 -0.08176 0.06912 0.000001000.00000 84 D38 0.00019 -0.07398 0.000001000.00000 85 D39 -0.15141 0.11933 0.000001000.00000 86 D40 -0.06913 0.09199 0.000001000.00000 87 D41 0.01282 -0.05111 0.000001000.00000 88 D42 -0.13878 0.14220 0.000001000.00000 RFO step: Lambda0=2.550228175D-07 Lambda=-1.81501443D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069551 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 0.00014 0.00000 -0.00012 -0.00012 2.61059 R2 4.04307 -0.00018 0.00000 0.00095 0.00095 4.04402 R3 2.02945 0.00002 0.00000 0.00001 0.00001 2.02945 R4 2.03007 0.00001 0.00000 -0.00005 -0.00005 2.03002 R5 2.61041 0.00000 0.00000 0.00014 0.00014 2.61055 R6 2.03412 -0.00002 0.00000 -0.00004 -0.00004 2.03407 R7 4.04421 0.00003 0.00000 0.00029 0.00029 4.04450 R8 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R9 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R10 2.61049 -0.00003 0.00000 0.00008 0.00008 2.61058 R11 2.03001 0.00001 0.00000 0.00000 0.00000 2.03001 R12 2.02944 0.00001 0.00000 0.00001 0.00001 2.02945 R13 2.61062 0.00015 0.00000 -0.00008 -0.00008 2.61054 R14 2.03411 -0.00001 0.00000 -0.00004 -0.00004 2.03407 R15 2.03009 0.00001 0.00000 -0.00006 -0.00006 2.03004 R16 2.02942 0.00002 0.00000 0.00001 0.00001 2.02943 A1 1.80487 -0.00002 0.00000 -0.00036 -0.00036 1.80451 A2 2.08759 0.00003 0.00000 0.00037 0.00037 2.08796 A3 2.07423 0.00000 0.00000 0.00024 0.00024 2.07447 A4 1.76487 -0.00003 0.00000 -0.00029 -0.00029 1.76458 A5 1.59592 -0.00002 0.00000 -0.00114 -0.00114 1.59478 A6 2.00127 0.00000 0.00000 0.00030 0.00030 2.00156 A7 2.12356 0.00005 0.00000 0.00034 0.00034 2.12390 A8 2.04964 -0.00002 0.00000 0.00019 0.00018 2.04983 A9 2.04946 -0.00001 0.00000 0.00032 0.00032 2.04978 A10 1.80452 -0.00004 0.00000 -0.00017 -0.00017 1.80435 A11 2.08787 0.00004 0.00000 0.00023 0.00023 2.08810 A12 2.07467 -0.00002 0.00000 -0.00022 -0.00022 2.07445 A13 1.76352 0.00001 0.00000 0.00049 0.00049 1.76401 A14 1.59533 0.00001 0.00000 -0.00030 -0.00030 1.59503 A15 2.00174 -0.00001 0.00000 -0.00003 -0.00003 2.00170 A16 1.80449 -0.00003 0.00000 -0.00021 -0.00021 1.80428 A17 1.59540 -0.00001 0.00000 -0.00031 -0.00031 1.59508 A18 1.76368 0.00002 0.00000 0.00039 0.00039 1.76407 A19 2.07478 -0.00002 0.00000 -0.00031 -0.00031 2.07447 A20 2.08769 0.00003 0.00000 0.00036 0.00036 2.08805 A21 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A22 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A23 2.04939 0.00001 0.00000 0.00037 0.00037 2.04976 A24 2.04967 -0.00003 0.00000 0.00022 0.00022 2.04988 A25 1.80455 0.00000 0.00000 -0.00024 -0.00024 1.80431 A26 1.59630 -0.00003 0.00000 -0.00114 -0.00114 1.59516 A27 1.76456 -0.00004 0.00000 -0.00033 -0.00033 1.76423 A28 2.07390 0.00001 0.00000 0.00034 0.00034 2.07424 A29 2.08801 0.00001 0.00000 0.00023 0.00022 2.08823 A30 2.00131 0.00000 0.00000 0.00030 0.00030 2.00160 D1 1.12929 0.00003 0.00000 0.00048 0.00048 1.12977 D2 -1.63602 -0.00004 0.00000 -0.00211 -0.00211 -1.63814 D3 3.07218 -0.00001 0.00000 0.00004 0.00004 3.07222 D4 0.30687 -0.00008 0.00000 -0.00256 -0.00256 0.30431 D5 -0.60302 0.00006 0.00000 0.00197 0.00197 -0.60104 D6 2.91485 -0.00001 0.00000 -0.00062 -0.00062 2.91423 D7 0.00106 0.00000 0.00000 -0.00034 -0.00034 0.00071 D8 -2.09549 0.00000 0.00000 -0.00033 -0.00033 -2.09582 D9 2.17192 0.00000 0.00000 -0.00033 -0.00033 2.17159 D10 -2.16961 -0.00001 0.00000 -0.00048 -0.00048 -2.17009 D11 2.01703 -0.00001 0.00000 -0.00046 -0.00046 2.01656 D12 0.00125 -0.00001 0.00000 -0.00046 -0.00046 0.00079 D13 2.09789 0.00000 0.00000 -0.00049 -0.00049 2.09741 D14 0.00134 -0.00001 0.00000 -0.00047 -0.00047 0.00087 D15 -2.01443 0.00000 0.00000 -0.00047 -0.00047 -2.01490 D16 -1.13006 -0.00002 0.00000 -0.00020 -0.00020 -1.13026 D17 -3.07114 -0.00002 0.00000 -0.00080 -0.00080 -3.07194 D18 0.60149 -0.00004 0.00000 -0.00074 -0.00074 0.60075 D19 1.63530 0.00005 0.00000 0.00236 0.00236 1.63766 D20 -0.30578 0.00004 0.00000 0.00176 0.00176 -0.30402 D21 -2.91634 0.00003 0.00000 0.00183 0.00183 -2.91451 D22 0.00084 0.00000 0.00000 -0.00042 -0.00042 0.00042 D23 2.09802 -0.00003 0.00000 -0.00086 -0.00086 2.09716 D24 -2.16928 -0.00003 0.00000 -0.00089 -0.00089 -2.17017 D25 2.17109 0.00003 0.00000 -0.00003 -0.00003 2.17107 D26 -2.01491 0.00000 0.00000 -0.00047 -0.00047 -2.01537 D27 0.00097 0.00000 0.00000 -0.00050 -0.00050 0.00048 D28 -2.09623 0.00002 0.00000 -0.00007 -0.00007 -2.09629 D29 0.00096 0.00000 0.00000 -0.00051 -0.00051 0.00045 D30 2.01684 -0.00001 0.00000 -0.00054 -0.00054 2.01630 D31 1.12960 0.00000 0.00000 0.00056 0.00056 1.13016 D32 -1.63553 -0.00006 0.00000 -0.00203 -0.00203 -1.63756 D33 -0.60204 0.00004 0.00000 0.00116 0.00116 -0.60088 D34 2.91601 -0.00003 0.00000 -0.00143 -0.00143 2.91458 D35 3.07079 0.00002 0.00000 0.00106 0.00106 3.07185 D36 0.30565 -0.00005 0.00000 -0.00153 -0.00153 0.30413 D37 -1.13057 -0.00002 0.00000 -0.00017 -0.00017 -1.13074 D38 0.60189 -0.00005 0.00000 -0.00156 -0.00156 0.60034 D39 -3.07304 0.00001 0.00000 0.00030 0.00030 -3.07274 D40 1.63451 0.00005 0.00000 0.00245 0.00245 1.63696 D41 -2.91622 0.00002 0.00000 0.00106 0.00106 -2.91516 D42 -0.30796 0.00009 0.00000 0.00292 0.00292 -0.30504 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002795 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-7.799518D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531474 -2.490807 0.228197 2 6 0 1.310214 -1.350275 0.262716 3 6 0 0.805601 -0.139862 0.697058 4 6 0 -0.689853 0.325451 -0.761639 5 6 0 -0.632346 -0.746265 -1.631434 6 6 0 -0.964540 -2.025532 -1.229566 7 1 0 0.937953 -3.399274 -0.175302 8 1 0 2.183747 -1.326758 -0.365768 9 1 0 -0.005975 -0.646297 -2.501069 10 1 0 -1.747587 -2.154404 -0.505521 11 1 0 -0.847500 -2.844638 -1.914176 12 1 0 -0.215329 -2.631879 0.987388 13 1 0 1.420322 0.739473 0.649903 14 1 0 0.075584 -0.135272 1.485123 15 1 0 -1.456200 0.341841 -0.009027 16 1 0 -0.363070 1.294239 -1.090276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381464 0.000000 3 C 2.412865 1.381443 0.000000 4 C 3.225326 2.803146 2.140256 0.000000 5 C 2.802880 2.779599 2.803086 1.381457 0.000000 6 C 2.140003 2.803103 3.225062 2.412784 1.381439 7 H 1.073941 2.128106 3.376728 4.106960 3.409489 8 H 2.106611 1.076385 2.106563 3.338276 3.141538 9 H 3.337658 3.141090 3.338135 2.106561 1.076382 10 H 2.417774 3.253761 3.467469 2.708150 2.119976 11 H 2.572261 3.409943 4.106957 3.376782 2.128240 12 H 1.074238 2.120128 2.708641 3.468439 3.253871 13 H 3.376773 2.128165 1.073935 2.572295 3.409598 14 H 2.708550 2.120099 1.074240 2.417870 3.253829 15 H 3.468576 3.254251 2.417920 1.074235 2.120121 16 H 4.106721 3.409387 2.572353 1.073936 2.128148 6 7 8 9 10 6 C 0.000000 7 H 2.572571 0.000000 8 H 3.338584 2.425613 0.000000 9 H 2.106622 3.725463 3.133276 0.000000 10 H 1.074249 2.978401 4.019940 3.047919 0.000000 11 H 1.073930 2.553262 3.726927 2.425966 1.808560 12 H 2.417408 1.808537 3.047940 4.019415 2.191934 13 H 4.106729 4.247690 2.425638 3.726031 4.443554 14 H 3.467632 3.762233 3.047915 4.019642 3.370980 15 H 2.708486 4.444723 4.020038 3.047924 2.561767 16 H 3.376691 4.955694 3.725696 2.425599 3.761909 11 12 13 14 15 11 H 0.000000 12 H 2.977244 0.000000 13 H 4.956144 3.762348 0.000000 14 H 4.443870 2.562306 1.808616 0.000000 15 H 3.762148 3.372775 2.977697 2.192369 0.000000 16 H 4.247798 4.444425 2.552739 2.978019 1.808616 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 1.070313 1.206207 -0.178083 2 6 0 1.389876 -0.000454 0.413770 3 6 0 1.069724 -1.206658 -0.178649 4 6 0 -1.070532 -1.206160 -0.178088 5 6 0 -1.389723 0.000474 0.414006 6 6 0 -1.069691 1.206624 -0.178579 7 1 0 1.277184 2.123414 0.340842 8 1 0 1.567058 -0.000777 1.475472 9 1 0 -1.566218 0.000688 1.475820 10 1 0 -1.095597 1.280715 -1.249957 11 1 0 -1.276077 2.124373 0.339558 12 1 0 1.096337 1.281223 -1.249383 13 1 0 1.275853 -2.124276 0.339834 14 1 0 1.095453 -1.281082 -1.249999 15 1 0 -1.096916 -1.281052 -1.249384 16 1 0 -1.276885 -2.123424 0.340934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347970 3.7585249 2.3800626 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 228.8282784008 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000003 -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) = -231.602802408 A.U. after 9 cycles NFock= 9 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 -0.000023579 -0.000011020 0.000005065 2 6 -0.000011335 0.000053963 -0.000023137 3 6 0.000015113 -0.000033492 -0.000007740 4 6 0.000010587 -0.000031593 -0.000037477 5 6 0.000041777 0.000048383 0.000032910 6 6 0.000001907 -0.000017073 0.000025882 7 1 -0.000019015 0.000003077 -0.000023939 8 1 0.000005878 -0.000008786 0.000022337 9 1 -0.000039494 -0.000000372 -0.000019489 10 1 -0.000014824 -0.000002535 -0.000013390 11 1 0.000029188 -0.000002314 0.000004166 12 1 0.000012224 0.000003301 0.000021173 13 1 -0.000005340 0.000001247 -0.000002139 14 1 0.000000466 -0.000001339 0.000005136 15 1 -0.000007273 -0.000000576 0.000000880 16 1 0.000003719 -0.000000871 0.000009762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053963 RMS 0.000020386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039070 RMS 0.000010040 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 --- -0.06580 0.00472 0.01398 0.01684 0.01988 Eigenvalues --- 0.02195 0.03967 0.04148 0.05313 0.05854 Eigenvalues --- 0.06315 0.06457 0.06600 0.07111 0.07177 Eigenvalues --- 0.07629 0.07876 0.08287 0.08472 0.08705 Eigenvalues --- 0.09412 0.09832 0.11706 0.14973 0.14978 Eigenvalues --- 0.15923 0.19257 0.23691 0.35998 0.36031 Eigenvalues --- 0.36031 0.36052 0.36058 0.36058 0.36070 Eigenvalues --- 0.36088 0.36368 0.36489 0.39314 0.39832 Eigenvalues --- 0.41619 0.456321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D34 D42 D33 1 0.56537 -0.54158 -0.15205 0.13896 -0.13517 R5 R10 R13 R1 D39 1 0.13255 0.12993 -0.12702 -0.12656 0.12270 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05079 -0.12656 -0.00003 -0.06580 2 R2 -0.61099 0.56537 -0.00002 0.00472 3 R3 0.00353 0.00043 0.00000 0.01398 4 R4 0.00298 -0.00602 0.00000 0.01684 5 R5 -0.04450 0.13255 0.00002 0.01988 6 R6 0.00003 -0.00291 -0.00002 0.02195 7 R7 0.62346 -0.54158 -0.00003 0.03967 8 R8 -0.00283 0.00574 -0.00001 0.04148 9 R9 -0.00228 0.00696 0.00000 0.05313 10 R10 -0.04982 0.12993 -0.00002 0.05854 11 R11 -0.00228 0.00769 0.00000 0.06315 12 R12 -0.00283 0.00596 0.00000 0.06457 13 R13 0.05146 -0.12702 -0.00001 0.06600 14 R14 0.00003 -0.00224 0.00000 0.07111 15 R15 0.00298 -0.00623 -0.00002 0.07177 16 R16 0.00354 0.00109 -0.00001 0.07629 17 A1 0.11322 -0.10140 0.00001 0.07876 18 A2 -0.02838 0.03454 0.00000 0.08287 19 A3 -0.02479 0.04197 0.00000 0.08472 20 A4 0.00047 -0.01292 -0.00001 0.08705 21 A5 0.02170 -0.07681 0.00001 0.09412 22 A6 -0.01803 0.02187 0.00001 0.09832 23 A7 0.00134 0.01488 -0.00004 0.11706 24 A8 -0.00666 -0.00339 0.00000 0.14973 25 A9 0.00942 -0.01074 -0.00001 0.14978 26 A10 -0.10614 0.08832 0.00001 0.15923 27 A11 0.02342 -0.04652 0.00000 0.19257 28 A12 0.03041 -0.03569 -0.00002 0.23691 29 A13 0.01048 0.01160 0.00000 0.35998 30 A14 -0.03701 0.11524 0.00000 0.36031 31 A15 0.01562 -0.02673 0.00000 0.36031 32 A16 -0.13498 0.10291 0.00000 0.36052 33 A17 -0.00122 0.09492 0.00000 0.36058 34 A18 0.00340 0.02005 0.00000 0.36058 35 A19 0.02188 -0.02678 0.00000 0.36070 36 A20 0.03111 -0.05408 -0.00001 0.36088 37 A21 0.01762 -0.02994 0.00000 0.36368 38 A22 0.00345 0.01437 -0.00001 0.36489 39 A23 0.00664 -0.00581 -0.00002 0.39314 40 A24 -0.00637 -0.00269 -0.00004 0.39832 41 A25 0.11381 -0.09620 0.00000 0.41619 42 A26 0.01764 -0.08665 -0.00002 0.45632 43 A27 0.00418 -0.00822 0.000001000.00000 44 A28 -0.02067 0.04928 0.000001000.00000 45 A29 -0.03264 0.02844 0.000001000.00000 46 A30 -0.01786 0.02059 0.000001000.00000 47 D1 0.04852 -0.04929 0.000001000.00000 48 D2 0.03425 -0.04911 0.000001000.00000 49 D3 0.11517 -0.12021 0.000001000.00000 50 D4 0.10091 -0.12003 0.000001000.00000 51 D5 -0.03664 0.08865 0.000001000.00000 52 D6 -0.05090 0.08882 0.000001000.00000 53 D7 0.00350 0.00711 0.000001000.00000 54 D8 0.00102 -0.00316 0.000001000.00000 55 D9 0.01480 -0.00349 0.000001000.00000 56 D10 -0.01074 0.01509 0.000001000.00000 57 D11 -0.01322 0.00482 0.000001000.00000 58 D12 0.00056 0.00450 0.000001000.00000 59 D13 0.00275 0.01178 0.000001000.00000 60 D14 0.00026 0.00151 0.000001000.00000 61 D15 0.01405 0.00118 0.000001000.00000 62 D16 0.06568 -0.05834 0.000001000.00000 63 D17 0.11608 -0.11269 0.000001000.00000 64 D18 -0.03159 0.11955 0.000001000.00000 65 D19 0.07667 -0.05701 0.000001000.00000 66 D20 0.12707 -0.11137 0.000001000.00000 67 D21 -0.02060 0.12087 0.000001000.00000 68 D22 -0.00830 0.01537 0.000001000.00000 69 D23 -0.00829 0.03203 0.000001000.00000 70 D24 0.00991 0.02541 0.000001000.00000 71 D25 -0.02047 0.00426 0.000001000.00000 72 D26 -0.02046 0.02092 0.000001000.00000 73 D27 -0.00226 0.01430 0.000001000.00000 74 D28 -0.01164 0.00454 0.000001000.00000 75 D29 -0.01163 0.02120 0.000001000.00000 76 D30 0.00657 0.01458 0.000001000.00000 77 D31 -0.04034 0.03022 0.000001000.00000 78 D32 -0.05020 0.01333 0.000001000.00000 79 D33 0.03443 -0.13517 0.000001000.00000 80 D34 0.02457 -0.15205 0.000001000.00000 81 D35 -0.11617 0.10177 0.000001000.00000 82 D36 -0.12603 0.08488 0.000001000.00000 83 D37 -0.08170 0.05836 0.000001000.00000 84 D38 0.00031 -0.08573 0.000001000.00000 85 D39 -0.15139 0.12270 0.000001000.00000 86 D40 -0.06919 0.07462 0.000001000.00000 87 D41 0.01283 -0.06948 0.000001000.00000 88 D42 -0.13888 0.13896 0.000001000.00000 RFO step: Lambda0=1.162462322D-08 Lambda=-1.55949535D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043175 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 0.00001 0.00000 -0.00005 -0.00005 2.61054 R2 4.04402 -0.00003 0.00000 -0.00012 -0.00012 4.04390 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R4 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R5 2.61055 -0.00004 0.00000 -0.00002 -0.00002 2.61053 R6 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R7 4.04450 0.00000 0.00000 -0.00050 -0.00050 4.04399 R8 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R10 2.61058 -0.00004 0.00000 -0.00004 -0.00004 2.61054 R11 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61054 0.00002 0.00000 -0.00001 -0.00001 2.61053 R14 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80451 0.00000 0.00000 -0.00006 -0.00006 1.80445 A2 2.08796 0.00001 0.00000 0.00009 0.00009 2.08805 A3 2.07447 -0.00001 0.00000 -0.00007 -0.00007 2.07440 A4 1.76458 -0.00002 0.00000 -0.00036 -0.00036 1.76422 A5 1.59478 0.00002 0.00000 0.00024 0.00024 1.59502 A6 2.00156 0.00000 0.00000 0.00008 0.00008 2.00164 A7 2.12390 -0.00001 0.00000 -0.00014 -0.00014 2.12375 A8 2.04983 0.00001 0.00000 0.00007 0.00007 2.04990 A9 2.04978 0.00001 0.00000 0.00016 0.00016 2.04994 A10 1.80435 0.00000 0.00000 0.00009 0.00009 1.80444 A11 2.08810 0.00001 0.00000 0.00000 0.00000 2.08810 A12 2.07445 0.00000 0.00000 -0.00008 -0.00008 2.07437 A13 1.76401 -0.00001 0.00000 0.00009 0.00009 1.76410 A14 1.59503 0.00001 0.00000 0.00002 0.00002 1.59504 A15 2.00170 0.00000 0.00000 -0.00003 -0.00003 2.00168 A16 1.80428 0.00000 0.00000 0.00011 0.00011 1.80439 A17 1.59508 0.00000 0.00000 -0.00001 -0.00001 1.59508 A18 1.76407 -0.00001 0.00000 0.00004 0.00004 1.76411 A19 2.07447 0.00000 0.00000 -0.00013 -0.00013 2.07434 A20 2.08805 0.00000 0.00000 0.00007 0.00007 2.08812 A21 2.00171 0.00000 0.00000 -0.00003 -0.00003 2.00169 A22 2.12379 -0.00001 0.00000 -0.00008 -0.00008 2.12371 A23 2.04976 0.00001 0.00000 0.00016 0.00016 2.04992 A24 2.04988 0.00000 0.00000 0.00005 0.00005 2.04993 A25 1.80431 0.00000 0.00000 0.00010 0.00010 1.80441 A26 1.59516 0.00001 0.00000 0.00000 0.00000 1.59516 A27 1.76423 -0.00001 0.00000 -0.00017 -0.00017 1.76407 A28 2.07424 0.00000 0.00000 0.00012 0.00012 2.07436 A29 2.08823 0.00000 0.00000 -0.00013 -0.00013 2.08810 A30 2.00160 0.00000 0.00000 0.00005 0.00005 2.00166 D1 1.12977 0.00001 0.00000 0.00034 0.00034 1.13011 D2 -1.63814 0.00000 0.00000 0.00004 0.00004 -1.63809 D3 3.07222 -0.00001 0.00000 -0.00011 -0.00011 3.07211 D4 0.30431 -0.00002 0.00000 -0.00041 -0.00041 0.30390 D5 -0.60104 -0.00001 0.00000 0.00011 0.00011 -0.60093 D6 2.91423 -0.00002 0.00000 -0.00019 -0.00019 2.91405 D7 0.00071 0.00000 0.00000 -0.00069 -0.00069 0.00003 D8 -2.09582 0.00000 0.00000 -0.00083 -0.00083 -2.09664 D9 2.17159 0.00000 0.00000 -0.00086 -0.00086 2.17073 D10 -2.17009 0.00000 0.00000 -0.00061 -0.00061 -2.17070 D11 2.01656 0.00000 0.00000 -0.00075 -0.00075 2.01582 D12 0.00079 0.00000 0.00000 -0.00078 -0.00078 0.00001 D13 2.09741 0.00000 0.00000 -0.00070 -0.00070 2.09671 D14 0.00087 -0.00001 0.00000 -0.00084 -0.00084 0.00004 D15 -2.01490 -0.00001 0.00000 -0.00087 -0.00087 -2.01578 D16 -1.13026 -0.00001 0.00000 0.00018 0.00018 -1.13008 D17 -3.07194 0.00000 0.00000 0.00001 0.00001 -3.07193 D18 0.60075 0.00000 0.00000 0.00023 0.00023 0.60098 D19 1.63766 0.00000 0.00000 0.00046 0.00046 1.63812 D20 -0.30402 0.00000 0.00000 0.00028 0.00028 -0.30374 D21 -2.91451 0.00000 0.00000 0.00050 0.00050 -2.91401 D22 0.00042 0.00000 0.00000 -0.00050 -0.00050 -0.00008 D23 2.09716 0.00000 0.00000 -0.00062 -0.00062 2.09655 D24 -2.17017 0.00000 0.00000 -0.00064 -0.00064 -2.17081 D25 2.17107 0.00000 0.00000 -0.00043 -0.00043 2.17064 D26 -2.01537 0.00000 0.00000 -0.00054 -0.00054 -2.01592 D27 0.00048 0.00000 0.00000 -0.00057 -0.00057 -0.00009 D28 -2.09629 0.00000 0.00000 -0.00044 -0.00044 -2.09674 D29 0.00045 0.00000 0.00000 -0.00056 -0.00056 -0.00011 D30 2.01630 0.00000 0.00000 -0.00058 -0.00058 2.01572 D31 1.13016 0.00000 0.00000 0.00009 0.00009 1.13025 D32 -1.63756 -0.00001 0.00000 -0.00030 -0.00030 -1.63786 D33 -0.60088 0.00000 0.00000 0.00008 0.00008 -0.60081 D34 2.91458 -0.00001 0.00000 -0.00032 -0.00032 2.91426 D35 3.07185 0.00000 0.00000 0.00026 0.00026 3.07210 D36 0.30413 -0.00001 0.00000 -0.00014 -0.00014 0.30399 D37 -1.13074 0.00000 0.00000 0.00050 0.00050 -1.13023 D38 0.60034 0.00001 0.00000 0.00060 0.00060 0.60094 D39 -3.07274 0.00001 0.00000 0.00070 0.00070 -3.07204 D40 1.63696 0.00001 0.00000 0.00092 0.00092 1.63788 D41 -2.91516 0.00002 0.00000 0.00102 0.00102 -2.91413 D42 -0.30504 0.00002 0.00000 0.00112 0.00112 -0.30393 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001657 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-7.216195D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.509 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 4.0383 1.5526 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.509 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1403 1.5526 3.7953 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0847 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.509 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0847 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3161 1.509 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0847 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3908 58.2042 111.3508 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6313 121.8646 109.9733 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8583 121.8218 109.9629 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.103 109.3943 108.3475 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3741 103.0147 109.4098 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6811 116.3135 107.7098 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6904 124.8108 124.8108 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4465 119.6727 115.5089 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4437 115.5089 119.6727 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3816 111.3508 68.2812 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.639 109.9733 121.8646 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8572 109.9629 121.8218 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0702 108.3475 111.4201 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3883 109.4098 91.5245 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6892 107.7098 116.3135 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3777 111.3508 59.9882 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3915 109.4098 102.7169 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0739 108.3475 107.9974 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8585 109.9629 121.8218 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6362 109.9733 121.8646 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6896 107.7098 116.3135 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6843 124.8108 124.8108 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4426 115.5089 119.6727 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4497 119.6727 115.5089 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3793 58.2042 111.3508 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3959 103.0147 109.4098 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0832 109.3943 108.3475 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8453 121.8218 109.9629 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6469 121.8646 109.9733 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6834 116.3135 107.7098 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7313 84.7963 100.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8582 -94.1513 -78.9869 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0251 179.0796 -139.889 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4355 0.1319 41.1241 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4372 -1.0253 -21.4405 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9732 -179.973 159.5727 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0409 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0815 -119.5674 -121.7621 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.423 116.1199 121.0666 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3369 -116.1199 -121.0666 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5407 124.3127 117.1712 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0451 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1725 119.5674 121.7621 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0501 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4455 -124.3127 -117.1712 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7591 -114.6599 -76.6483 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0091 125.2291 -179.0796 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4205 6.7806 1.0253 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.831 64.327 102.2994 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.419 -55.784 -0.1319 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9894 -174.2326 179.973 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0241 0.0 -1.4398 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1587 121.7621 118.1563 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3416 -121.0666 -118.3997 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.393 121.0666 115.5706 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4725 -117.1712 -124.8333 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0273 0.0 -1.3893 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1088 -121.7621 -125.3001 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0257 0.0 -5.704 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5255 117.1712 117.74 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7533 114.6599 85.5775 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8253 -64.327 -93.3702 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4281 -6.7806 -1.0253 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9933 174.2326 -179.973 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0038 -125.2291 179.0796 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4253 55.784 0.1319 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7864 -84.7963 -114.6599 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3968 1.0253 6.7806 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0548 -179.0796 125.2291 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.7907 94.1513 64.327 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.0261 179.973 -174.2326 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4777 -0.1319 -55.784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531474 -2.490807 0.228197 2 6 0 1.310214 -1.350275 0.262716 3 6 0 0.805601 -0.139862 0.697058 4 6 0 -0.689853 0.325451 -0.761639 5 6 0 -0.632346 -0.746265 -1.631434 6 6 0 -0.964540 -2.025532 -1.229566 7 1 0 0.937953 -3.399274 -0.175302 8 1 0 2.183747 -1.326758 -0.365768 9 1 0 -0.005975 -0.646297 -2.501069 10 1 0 -1.747587 -2.154404 -0.505521 11 1 0 -0.847500 -2.844638 -1.914176 12 1 0 -0.215329 -2.631879 0.987388 13 1 0 1.420322 0.739473 0.649903 14 1 0 0.075584 -0.135272 1.485123 15 1 0 -1.456200 0.341841 -0.009027 16 1 0 -0.363070 1.294239 -1.090276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381464 0.000000 3 C 2.412865 1.381443 0.000000 4 C 3.225326 2.803146 2.140256 0.000000 5 C 2.802880 2.779599 2.803086 1.381457 0.000000 6 C 2.140003 2.803103 3.225062 2.412784 1.381439 7 H 1.073941 2.128106 3.376728 4.106960 3.409489 8 H 2.106611 1.076385 2.106563 3.338276 3.141538 9 H 3.337658 3.141090 3.338135 2.106561 1.076382 10 H 2.417774 3.253761 3.467469 2.708150 2.119976 11 H 2.572261 3.409943 4.106957 3.376782 2.128240 12 H 1.074238 2.120128 2.708641 3.468439 3.253871 13 H 3.376773 2.128165 1.073935 2.572295 3.409598 14 H 2.708550 2.120099 1.074240 2.417870 3.253829 15 H 3.468576 3.254251 2.417920 1.074235 2.120121 16 H 4.106721 3.409387 2.572353 1.073936 2.128148 6 7 8 9 10 6 C 0.000000 7 H 2.572571 0.000000 8 H 3.338584 2.425613 0.000000 9 H 2.106622 3.725463 3.133276 0.000000 10 H 1.074249 2.978401 4.019940 3.047919 0.000000 11 H 1.073930 2.553262 3.726927 2.425966 1.808560 12 H 2.417408 1.808537 3.047940 4.019415 2.191934 13 H 4.106729 4.247690 2.425638 3.726031 4.443554 14 H 3.467632 3.762233 3.047915 4.019642 3.370980 15 H 2.708486 4.444723 4.020038 3.047924 2.561767 16 H 3.376691 4.955694 3.725696 2.425599 3.761909 11 12 13 14 15 11 H 0.000000 12 H 2.977244 0.000000 13 H 4.956144 3.762348 0.000000 14 H 4.443870 2.562306 1.808616 0.000000 15 H 3.762148 3.372775 2.977697 2.192369 0.000000 16 H 4.247798 4.444425 2.552739 2.978019 1.808616 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 1.070313 1.206207 -0.178083 2 6 0 1.389876 -0.000454 0.413770 3 6 0 1.069724 -1.206658 -0.178649 4 6 0 -1.070532 -1.206160 -0.178088 5 6 0 -1.389723 0.000474 0.414006 6 6 0 -1.069691 1.206624 -0.178579 7 1 0 1.277184 2.123414 0.340842 8 1 0 1.567058 -0.000777 1.475472 9 1 0 -1.566218 0.000688 1.475820 10 1 0 -1.095597 1.280715 -1.249957 11 1 0 -1.276077 2.124373 0.339558 12 1 0 1.096337 1.281223 -1.249383 13 1 0 1.275853 -2.124276 0.339834 14 1 0 1.095453 -1.281082 -1.249999 15 1 0 -1.096916 -1.281052 -1.249384 16 1 0 -1.276885 -2.123424 0.340934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347970 3.7585249 2.3800626 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94467 -0.87855 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66472 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54064 -0.52282 -0.50445 -0.48524 Alpha occ. eigenvalues -- -0.47660 -0.31346 -0.29217 Alpha virt. eigenvalues -- 0.14565 0.17063 0.26439 0.28739 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35700 0.37637 0.38686 Alpha virt. eigenvalues -- 0.38922 0.42534 0.43028 0.48103 0.53554 Alpha virt. eigenvalues -- 0.59313 0.63306 0.84101 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98633 1.00486 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12986 1.16175 1.18648 Alpha virt. eigenvalues -- 1.25694 1.25781 1.31743 1.32586 1.32650 Alpha virt. eigenvalues -- 1.36835 1.37294 1.37359 1.40828 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46677 1.47395 1.61228 1.78592 Alpha virt. eigenvalues -- 1.84846 1.86648 1.97390 2.11051 2.63476 Alpha virt. eigenvalues -- 2.69555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342069 0.439180 -0.105771 -0.019998 -0.032994 0.081248 2 C 0.439180 5.281942 0.439288 -0.032973 -0.086023 -0.032986 3 C -0.105771 0.439288 5.342011 0.081112 -0.032976 -0.020000 4 C -0.019998 -0.032973 0.081112 5.342066 0.439293 -0.105795 5 C -0.032994 -0.086023 -0.032976 0.439293 5.281922 0.439171 6 C 0.081248 -0.032986 -0.020000 -0.105795 0.439171 5.342079 7 H 0.392463 -0.044238 0.003247 0.000120 0.000416 -0.009479 8 H -0.043481 0.407758 -0.043486 0.000475 -0.000292 0.000474 9 H 0.000474 -0.000290 0.000477 -0.043484 0.407748 -0.043477 10 H -0.016286 -0.000073 0.000334 0.000906 -0.054323 0.395183 11 H -0.009490 0.000415 0.000120 0.003246 -0.044212 0.392460 12 H 0.395175 -0.054289 0.000908 0.000333 -0.000075 -0.016296 13 H 0.003246 -0.044232 0.392460 -0.009481 0.000417 0.000120 14 H 0.000908 -0.054298 0.395183 -0.016271 -0.000076 0.000332 15 H 0.000332 -0.000074 -0.016262 0.395180 -0.054292 0.000905 16 H 0.000120 0.000416 -0.009477 0.392465 -0.044237 0.003247 7 8 9 10 11 12 1 C 0.392463 -0.043481 0.000474 -0.016286 -0.009490 0.395175 2 C -0.044238 0.407758 -0.000290 -0.000073 0.000415 -0.054289 3 C 0.003247 -0.043486 0.000477 0.000334 0.000120 0.000908 4 C 0.000120 0.000475 -0.043484 0.000906 0.003246 0.000333 5 C 0.000416 -0.000292 0.407748 -0.054323 -0.044212 -0.000075 6 C -0.009479 0.000474 -0.043477 0.395183 0.392460 -0.016296 7 H 0.468362 -0.002372 -0.000007 0.000227 -0.000081 -0.023491 8 H -0.002372 0.469791 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469785 0.002375 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477483 -0.023487 -0.001574 11 H -0.000081 -0.000007 -0.002369 -0.023487 0.468306 0.000226 12 H -0.023491 0.002374 -0.000006 -0.001574 0.000226 0.477442 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002374 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044232 -0.054298 -0.000074 0.000416 3 C 0.392460 0.395183 -0.016262 -0.009477 4 C -0.009481 -0.016271 0.395180 0.392465 5 C 0.000417 -0.000076 -0.054292 -0.044237 6 C 0.000120 0.000332 0.000905 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002371 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468328 -0.023485 0.000225 -0.000081 14 H -0.023485 0.477428 -0.001572 0.000226 15 H 0.000225 -0.001572 0.477413 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468329 Mulliken charges: 1 1 C -0.427194 2 C -0.219524 3 C -0.427168 4 C -0.427193 5 C -0.219466 6 C -0.427188 7 H 0.214924 8 H 0.208739 9 H 0.208743 10 H 0.217597 11 H 0.214964 12 H 0.217632 13 H 0.214952 14 H 0.217614 15 H 0.217619 16 H 0.214948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005362 2 C -0.010785 3 C 0.005398 4 C 0.005373 5 C -0.010723 6 C 0.005374 Electronic spatial extent (au): = 587.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= -0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8239 YY= -35.7146 ZZ= -36.1434 XY= 0.0020 XZ= 0.0017 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9299 YY= 3.1794 ZZ= 2.7505 XY= 0.0020 XZ= 0.0017 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0008 ZZZ= -1.4123 XYY= -0.0008 XXY= 0.0032 XXZ= 2.2461 XZZ= -0.0001 YZZ= -0.0017 YYZ= 1.4200 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2114 YYYY= -307.7823 ZZZZ= -89.1410 XXXY= 0.0149 XXXZ= 0.0124 YYYX= -0.0012 YYYZ= -0.0022 ZZZX= 0.0026 ZZZY= 0.0002 XXYY= -116.4665 XXZZ= -76.0093 YYZZ= -68.2336 XXYZ= 0.0020 YYXZ= 0.0010 ZZXY= 0.0048 N-N= 2.288282784008D+02 E-N=-9.960018703233D+02 KE= 2.312134043979D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RHF|3-21G|C6H10|VR813|12-Nov-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| reactant_numbering_QST2_(E)_proper||0,1|C,0.5314740945,-2.4908073891,0 .2281969511|C,1.3102141003,-1.3502749407,0.262715817|C,0.8056007957,-0 .1398623608,0.6970576774|C,-0.6898532599,0.3254507854,-0.7616390563|C, -0.6323461011,-0.74626471,-1.6314342129|C,-0.964540341,-2.0255315489,- 1.2295662621|H,0.9379533609,-3.3992738282,-0.1753022115|H,2.1837469619 ,-1.326758232,-0.3657682285|H,-0.0059753878,-0.6462966994,-2.501068864 7|H,-1.7475873359,-2.1544038452,-0.5055214296|H,-0.8474995079,-2.84463 79881,-1.9141763854|H,-0.2153294442,-2.6318785004,0.9873884748|H,1.420 3215288,0.7394730443,0.6499031707|H,0.0755837043,-0.1352724865,1.48512 25013|H,-1.4562002702,0.3418411342,-0.0090273726|H,-0.3630702284,1.294 2386853,-1.0902758888||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028 024|RMSD=4.748e-009|RMSF=2.039e-005|Dipole=-0.0440771,-0.0035432,0.043 9691|Quadrupole=-1.1021094,2.0425897,-0.9404802,1.0159383,-3.066298,1. 0164344|PG=C01 [X(C6H10)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 13:55:08 2015. 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=2,75=-5,116=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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.chk" ---------------------------------- reactant_numbering_QST2_(E)_proper ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5314740945,-2.4908073891,0.2281969511 C,0,1.3102141003,-1.3502749407,0.262715817 C,0,0.8056007957,-0.1398623608,0.6970576774 C,0,-0.6898532599,0.3254507854,-0.7616390563 C,0,-0.6323461011,-0.74626471,-1.6314342129 C,0,-0.964540341,-2.0255315489,-1.2295662621 H,0,0.9379533609,-3.3992738282,-0.1753022115 H,0,2.1837469619,-1.326758232,-0.3657682285 H,0,-0.0059753878,-0.6462966994,-2.5010688647 H,0,-1.7475873359,-2.1544038452,-0.5055214296 H,0,-0.8474995079,-2.8446379881,-1.9141763854 H,0,-0.2153294442,-2.6318785004,0.9873884748 H,0,1.4203215288,0.7394730443,0.6499031707 H,0,0.0755837043,-0.1352724865,1.4851225013 H,0,-1.4562002702,0.3418411342,-0.0090273726 H,0,-0.3630702284,1.2942386853,-1.0902758888 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) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1403 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3908 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6313 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8583 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.103 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3741 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6811 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6904 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4465 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4437 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3816 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.639 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8572 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0702 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3883 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6892 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3777 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3915 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0739 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8585 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6362 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6896 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6843 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4426 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4497 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3793 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3959 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0832 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8453 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6469 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6834 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7313 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8582 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0251 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4355 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4372 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9732 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0409 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0815 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.423 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3369 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5407 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0451 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1725 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0501 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4455 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7591 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0091 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4205 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.831 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.419 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9894 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0241 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1587 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3416 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.393 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4725 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0273 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1088 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0257 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5255 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7533 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8253 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4281 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9933 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0038 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4253 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7864 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3968 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0548 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.7907 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.0261 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4777 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 0.531474 -2.490807 0.228197 2 6 0 1.310214 -1.350275 0.262716 3 6 0 0.805601 -0.139862 0.697058 4 6 0 -0.689853 0.325451 -0.761639 5 6 0 -0.632346 -0.746265 -1.631434 6 6 0 -0.964540 -2.025532 -1.229566 7 1 0 0.937953 -3.399274 -0.175302 8 1 0 2.183747 -1.326758 -0.365768 9 1 0 -0.005975 -0.646297 -2.501069 10 1 0 -1.747587 -2.154404 -0.505521 11 1 0 -0.847500 -2.844638 -1.914176 12 1 0 -0.215329 -2.631879 0.987388 13 1 0 1.420322 0.739473 0.649903 14 1 0 0.075584 -0.135272 1.485123 15 1 0 -1.456200 0.341841 -0.009027 16 1 0 -0.363070 1.294239 -1.090276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381464 0.000000 3 C 2.412865 1.381443 0.000000 4 C 3.225326 2.803146 2.140256 0.000000 5 C 2.802880 2.779599 2.803086 1.381457 0.000000 6 C 2.140003 2.803103 3.225062 2.412784 1.381439 7 H 1.073941 2.128106 3.376728 4.106960 3.409489 8 H 2.106611 1.076385 2.106563 3.338276 3.141538 9 H 3.337658 3.141090 3.338135 2.106561 1.076382 10 H 2.417774 3.253761 3.467469 2.708150 2.119976 11 H 2.572261 3.409943 4.106957 3.376782 2.128240 12 H 1.074238 2.120128 2.708641 3.468439 3.253871 13 H 3.376773 2.128165 1.073935 2.572295 3.409598 14 H 2.708550 2.120099 1.074240 2.417870 3.253829 15 H 3.468576 3.254251 2.417920 1.074235 2.120121 16 H 4.106721 3.409387 2.572353 1.073936 2.128148 6 7 8 9 10 6 C 0.000000 7 H 2.572571 0.000000 8 H 3.338584 2.425613 0.000000 9 H 2.106622 3.725463 3.133276 0.000000 10 H 1.074249 2.978401 4.019940 3.047919 0.000000 11 H 1.073930 2.553262 3.726927 2.425966 1.808560 12 H 2.417408 1.808537 3.047940 4.019415 2.191934 13 H 4.106729 4.247690 2.425638 3.726031 4.443554 14 H 3.467632 3.762233 3.047915 4.019642 3.370980 15 H 2.708486 4.444723 4.020038 3.047924 2.561767 16 H 3.376691 4.955694 3.725696 2.425599 3.761909 11 12 13 14 15 11 H 0.000000 12 H 2.977244 0.000000 13 H 4.956144 3.762348 0.000000 14 H 4.443870 2.562306 1.808616 0.000000 15 H 3.762148 3.372775 2.977697 2.192369 0.000000 16 H 4.247798 4.444425 2.552739 2.978019 1.808616 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 1.070313 1.206207 -0.178083 2 6 0 1.389876 -0.000454 0.413770 3 6 0 1.069724 -1.206658 -0.178649 4 6 0 -1.070532 -1.206160 -0.178088 5 6 0 -1.389723 0.000474 0.414006 6 6 0 -1.069691 1.206624 -0.178579 7 1 0 1.277184 2.123414 0.340842 8 1 0 1.567058 -0.000777 1.475472 9 1 0 -1.566218 0.000688 1.475820 10 1 0 -1.095597 1.280715 -1.249957 11 1 0 -1.276077 2.124373 0.339558 12 1 0 1.096337 1.281223 -1.249383 13 1 0 1.275853 -2.124276 0.339834 14 1 0 1.095453 -1.281082 -1.249999 15 1 0 -1.096916 -1.281052 -1.249384 16 1 0 -1.276885 -2.123424 0.340934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347970 3.7585249 2.3800626 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 228.8282784008 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\reactant_numbering_QST2_(e)_proper.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) = -231.602802408 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.96D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.03D-12 3.09D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-14 4.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-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 9.92D-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. 27 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= 5.00D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94467 -0.87855 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66472 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54064 -0.52282 -0.50445 -0.48524 Alpha occ. eigenvalues -- -0.47660 -0.31346 -0.29217 Alpha virt. eigenvalues -- 0.14565 0.17063 0.26439 0.28739 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35700 0.37637 0.38686 Alpha virt. eigenvalues -- 0.38922 0.42534 0.43028 0.48103 0.53554 Alpha virt. eigenvalues -- 0.59313 0.63306 0.84101 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98633 1.00486 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12986 1.16175 1.18648 Alpha virt. eigenvalues -- 1.25694 1.25781 1.31743 1.32586 1.32650 Alpha virt. eigenvalues -- 1.36835 1.37294 1.37359 1.40828 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46677 1.47395 1.61228 1.78592 Alpha virt. eigenvalues -- 1.84846 1.86648 1.97390 2.11051 2.63476 Alpha virt. eigenvalues -- 2.69555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342069 0.439180 -0.105771 -0.019998 -0.032994 0.081248 2 C 0.439180 5.281942 0.439288 -0.032973 -0.086023 -0.032986 3 C -0.105771 0.439288 5.342011 0.081112 -0.032976 -0.020000 4 C -0.019998 -0.032973 0.081112 5.342066 0.439293 -0.105795 5 C -0.032994 -0.086023 -0.032976 0.439293 5.281922 0.439171 6 C 0.081248 -0.032986 -0.020000 -0.105795 0.439171 5.342079 7 H 0.392463 -0.044238 0.003247 0.000120 0.000416 -0.009479 8 H -0.043481 0.407758 -0.043486 0.000475 -0.000292 0.000474 9 H 0.000474 -0.000290 0.000477 -0.043484 0.407748 -0.043477 10 H -0.016286 -0.000073 0.000334 0.000906 -0.054323 0.395183 11 H -0.009490 0.000415 0.000120 0.003246 -0.044212 0.392460 12 H 0.395175 -0.054289 0.000908 0.000333 -0.000075 -0.016296 13 H 0.003246 -0.044232 0.392460 -0.009481 0.000417 0.000120 14 H 0.000908 -0.054298 0.395183 -0.016271 -0.000076 0.000332 15 H 0.000332 -0.000074 -0.016262 0.395180 -0.054292 0.000905 16 H 0.000120 0.000416 -0.009477 0.392465 -0.044237 0.003247 7 8 9 10 11 12 1 C 0.392463 -0.043481 0.000474 -0.016286 -0.009490 0.395175 2 C -0.044238 0.407758 -0.000290 -0.000073 0.000415 -0.054289 3 C 0.003247 -0.043486 0.000477 0.000334 0.000120 0.000908 4 C 0.000120 0.000475 -0.043484 0.000906 0.003246 0.000333 5 C 0.000416 -0.000292 0.407748 -0.054323 -0.044212 -0.000075 6 C -0.009479 0.000474 -0.043477 0.395183 0.392460 -0.016296 7 H 0.468362 -0.002372 -0.000007 0.000227 -0.000081 -0.023491 8 H -0.002372 0.469791 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469785 0.002375 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477483 -0.023487 -0.001574 11 H -0.000081 -0.000007 -0.002369 -0.023487 0.468306 0.000226 12 H -0.023491 0.002374 -0.000006 -0.001574 0.000226 0.477442 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002374 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044232 -0.054298 -0.000074 0.000416 3 C 0.392460 0.395183 -0.016262 -0.009477 4 C -0.009481 -0.016271 0.395180 0.392465 5 C 0.000417 -0.000076 -0.054292 -0.044237 6 C 0.000120 0.000332 0.000905 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002371 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468328 -0.023485 0.000225 -0.000081 14 H -0.023485 0.477428 -0.001572 0.000226 15 H 0.000225 -0.001572 0.477413 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468329 Mulliken charges: 1 1 C -0.427194 2 C -0.219524 3 C -0.427168 4 C -0.427193 5 C -0.219466 6 C -0.427188 7 H 0.214924 8 H 0.208739 9 H 0.208743 10 H 0.217597 11 H 0.214964 12 H 0.217632 13 H 0.214952 14 H 0.217614 15 H 0.217619 16 H 0.214948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005362 2 C -0.010785 3 C 0.005398 4 C 0.005373 5 C -0.010723 6 C 0.005374 APT charges: 1 1 C 0.064424 2 C -0.168911 3 C 0.064420 4 C 0.064314 5 C -0.168911 6 C 0.064477 7 H 0.004871 8 H 0.022872 9 H 0.022887 10 H 0.003639 11 H 0.004949 12 H 0.003675 13 H 0.004957 14 H 0.003684 15 H 0.003700 16 H 0.004952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072970 2 C -0.146039 3 C 0.073062 4 C 0.072966 5 C -0.146024 6 C 0.073065 Electronic spatial extent (au): = 587.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= -0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8239 YY= -35.7146 ZZ= -36.1434 XY= 0.0020 XZ= 0.0017 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9299 YY= 3.1794 ZZ= 2.7505 XY= 0.0020 XZ= 0.0017 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0008 ZZZ= -1.4123 XYY= -0.0008 XXY= 0.0032 XXZ= 2.2461 XZZ= -0.0001 YZZ= -0.0017 YYZ= 1.4200 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2114 YYYY= -307.7824 ZZZZ= -89.1410 XXXY= 0.0149 XXXZ= 0.0124 YYYX= -0.0012 YYYZ= -0.0022 ZZZX= 0.0026 ZZZY= 0.0002 XXYY= -116.4665 XXZZ= -76.0093 YYZZ= -68.2336 XXYZ= 0.0020 YYXZ= 0.0010 ZZXY= 0.0048 N-N= 2.288282784008D+02 E-N=-9.960018699795D+02 KE= 2.312134042892D+02 Exact polarizability: 63.752 0.005 74.241 0.004 0.002 50.336 Approx polarizability: 59.562 0.006 74.163 0.003 0.004 47.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.8999 -0.0006 -0.0005 -0.0002 1.3551 2.6968 Low frequencies --- 3.3332 155.3400 381.8860 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2465535 1.1585526 0.3273200 Diagonal vibrational hyperpolarizability: -0.0078124 0.0205373 0.5117282 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.8999 155.3400 381.8860 Red. masses -- 8.4571 2.2250 5.3897 Frc consts -- 3.5150 0.0316 0.4631 IR Inten -- 1.6215 0.0000 0.0610 Raman Activ -- 27.0067 0.1943 42.1309 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.1714 441.8510 459.2687 Red. masses -- 4.5462 2.1413 2.1477 Frc consts -- 0.4183 0.2463 0.2669 IR Inten -- 0.0000 12.2247 0.0394 Raman Activ -- 21.0842 18.1897 1.7708 Depolar (P) -- 0.7500 0.7500 0.1182 Depolar (U) -- 0.8571 0.8571 0.2115 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 -0.06 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.13 0.00 0.13 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.07 0.06 -0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.03 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.10 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.03 -0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.03 0.03 -0.17 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.45 0.00 0.18 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.48 0.00 0.16 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 -0.19 -0.16 -0.05 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.03 0.02 -0.10 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 0.17 -0.25 -0.07 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.03 -0.03 -0.17 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 0.17 0.25 -0.07 15 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 -0.19 0.16 -0.05 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.10 7 8 9 A A A Frequencies -- 459.7754 494.2131 858.4074 Red. masses -- 1.7224 1.8144 1.4367 Frc consts -- 0.2145 0.2611 0.6237 IR Inten -- 2.7342 0.0412 0.1277 Raman Activ -- 0.6562 8.2073 5.1361 Depolar (P) -- 0.7154 0.1986 0.7301 Depolar (U) -- 0.8341 0.3314 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.02 0.05 0.09 0.02 0.00 -0.04 -0.01 2 6 -0.04 0.00 -0.11 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.02 -0.08 0.02 0.05 -0.08 0.02 0.00 0.03 -0.02 4 6 0.01 0.09 -0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 5 6 -0.01 0.00 0.13 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.01 -0.09 -0.03 -0.05 0.08 0.02 0.00 -0.04 -0.01 7 1 -0.04 -0.04 0.26 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 -0.18 0.00 -0.08 -0.32 0.00 -0.04 -0.23 0.00 0.07 9 1 -0.08 0.00 0.12 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 0.07 -0.38 -0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 -0.03 0.04 -0.29 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 0.11 0.34 0.04 0.12 0.32 0.04 0.21 0.08 0.00 13 1 -0.04 0.04 0.26 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 0.11 -0.34 0.04 0.12 -0.32 0.04 0.22 -0.08 -0.01 15 1 0.07 0.38 -0.05 -0.12 -0.32 0.04 -0.22 -0.08 -0.01 16 1 -0.03 -0.04 -0.29 0.01 0.03 0.25 0.37 0.03 0.13 10 11 12 A A A Frequencies -- 865.4555 872.0196 885.9634 Red. masses -- 1.2598 1.4575 1.0884 Frc consts -- 0.5560 0.6530 0.5033 IR Inten -- 16.0345 71.7599 7.2937 Raman Activ -- 1.1453 6.2531 0.6160 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 0.04 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 -0.04 7 1 -0.28 0.06 -0.04 -0.38 0.01 0.04 -0.36 -0.07 0.20 8 1 0.01 0.06 0.00 -0.38 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.13 -0.02 0.02 -0.19 0.18 -0.02 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.19 0.18 -0.02 13 1 0.30 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.19 0.18 0.02 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.19 0.18 0.02 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2016 1085.2159 1105.8038 Red. masses -- 1.2294 1.0424 1.8284 Frc consts -- 0.6974 0.7233 1.3173 IR Inten -- 0.0000 0.0000 2.6583 Raman Activ -- 0.7841 3.8317 7.1492 Depolar (P) -- 0.7500 0.7500 0.0481 Depolar (U) -- 0.8571 0.8571 0.0917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2759 1131.1210 1160.6774 Red. masses -- 1.0767 1.9131 1.2595 Frc consts -- 0.7947 1.4421 0.9997 IR Inten -- 0.2043 26.4889 0.1549 Raman Activ -- 0.0001 0.1131 19.3169 Depolar (P) -- 0.7275 0.7500 0.3199 Depolar (U) -- 0.8422 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 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5829 1188.2757 1198.1181 Red. masses -- 1.2213 1.2187 1.2364 Frc consts -- 0.9726 1.0138 1.0457 IR Inten -- 31.4876 0.0001 0.0004 Raman Activ -- 2.9697 5.4107 6.9431 Depolar (P) -- 0.7499 0.1508 0.7500 Depolar (U) -- 0.8571 0.2621 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4396 1396.5672 1403.0965 Red. masses -- 1.2705 1.4490 2.0930 Frc consts -- 1.1113 1.6651 2.4277 IR Inten -- 20.3786 3.5479 2.1101 Raman Activ -- 3.2448 7.0402 2.6118 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 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 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 -0.10 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.42 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6409 1423.6369 1583.0417 Red. masses -- 1.8760 1.3469 1.3351 Frc consts -- 2.2213 1.6083 1.9712 IR Inten -- 0.1060 0.0000 10.4157 Raman Activ -- 9.9379 8.8836 0.0173 Depolar (P) -- 0.0500 0.7500 0.7499 Depolar (U) -- 0.0953 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7773 1671.4526 1687.0890 Red. masses -- 1.1982 1.2690 1.4847 Frc consts -- 1.8068 2.0888 2.4898 IR Inten -- 0.0000 0.5768 0.6346 Raman Activ -- 9.3381 3.5411 22.5449 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.05 -0.01 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 -0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.01 0.09 0.03 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.01 0.09 0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 -0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.05 -0.01 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.03 0.16 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 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 -0.23 -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 -0.04 0.04 0.32 0.06 -0.07 -0.23 -0.03 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.05 -0.12 -0.35 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.11 -0.42 0.07 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.11 -0.42 0.07 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.05 -0.12 -0.35 31 32 33 A A A Frequencies -- 1687.1721 1747.5813 3301.9482 Red. masses -- 1.2554 2.8543 1.0712 Frc consts -- 2.1054 5.1360 6.8814 IR Inten -- 7.8911 0.0000 0.4614 Raman Activ -- 11.4201 22.2547 20.7094 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.02 -0.02 0.00 -0.22 0.00 0.01 0.00 0.05 3 6 0.01 0.04 0.03 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.04 0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.02 -0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.07 0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.00 0.17 -0.39 -0.01 0.00 0.20 0.05 0.22 0.13 8 1 0.00 -0.06 -0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.06 -0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 -0.09 0.39 0.07 -0.01 0.30 0.07 0.00 -0.01 0.19 11 1 0.00 0.17 -0.39 -0.01 0.00 -0.20 0.05 -0.22 -0.13 12 1 0.09 0.39 0.07 -0.01 -0.30 -0.08 0.00 0.01 -0.19 13 1 -0.03 -0.13 -0.26 0.01 0.00 -0.20 0.05 -0.21 0.13 14 1 0.04 -0.23 0.05 0.01 -0.30 0.08 0.00 -0.01 -0.18 15 1 -0.04 -0.23 0.05 0.01 0.30 -0.08 0.00 0.01 0.18 16 1 0.03 -0.13 -0.26 0.01 0.00 0.20 0.05 0.21 -0.13 34 35 36 A A A Frequencies -- 3302.8844 3307.2074 3308.9404 Red. masses -- 1.0590 1.0816 1.0751 Frc consts -- 6.8063 6.9703 6.9354 IR Inten -- 0.0005 27.4441 31.0415 Raman Activ -- 27.0073 77.8384 2.0532 Depolar (P) -- 0.7500 0.6992 0.7500 Depolar (U) -- 0.8571 0.8230 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 0.26 0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.40 9 1 0.00 0.00 -0.01 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5091 3324.6280 3379.7995 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8456 6.9313 7.5046 IR Inten -- 30.9407 1.1315 0.0001 Raman Activ -- 0.2753 361.6913 23.5290 Depolar (P) -- 0.7467 0.0784 0.7500 Depolar (U) -- 0.8550 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 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 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.31 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8943 3396.8391 3403.6613 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5704 12.5299 40.1105 Raman Activ -- 36.0374 92.0508 97.7630 Depolar (P) -- 0.7500 0.7500 0.6040 Depolar (U) -- 0.8571 0.8571 0.7531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - 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 -- 397.97618 480.17274 758.27468 X 1.00000 0.00014 0.00002 Y -0.00014 1.00000 -0.00001 Z -0.00002 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18038 0.11422 Rotational constants (GHZ): 4.53480 3.75852 2.38006 1 imaginary frequencies ignored. Zero-point vibrational energy 398741.8 (Joules/Mol) 95.30159 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.50 549.45 568.56 635.72 660.78 (Kelvin) 661.51 711.06 1235.06 1245.20 1254.64 1274.70 1411.73 1561.38 1591.00 1610.39 1627.43 1669.95 1672.70 1709.66 1723.82 1753.06 2009.35 2018.74 2039.67 2048.29 2277.64 2301.72 2404.84 2427.34 2427.46 2514.38 4750.76 4752.11 4758.33 4760.82 4773.15 4783.39 4862.77 4868.66 4887.29 4897.10 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.600 8.941 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257896D-56 -56.588556 -130.299964 Total V=0 0.185315D+14 13.267910 30.550491 Vib (Bot) 0.647530D-69 -69.188740 -159.312961 Vib (Bot) 1 0.130328D+01 0.115037 0.264883 Vib (Bot) 2 0.472829D+00 -0.325296 -0.749021 Vib (Bot) 3 0.452624D+00 -0.344262 -0.792694 Vib (Bot) 4 0.390666D+00 -0.408194 -0.939902 Vib (Bot) 5 0.370569D+00 -0.431131 -0.992715 Vib (Bot) 6 0.370006D+00 -0.431791 -0.994236 Vib (Bot) 7 0.334259D+00 -0.475916 -1.095838 Vib (V=0) 0.465292D+01 0.667725 1.537495 Vib (V=0) 1 0.189590D+01 0.277815 0.639693 Vib (V=0) 2 0.118816D+01 0.074876 0.172408 Vib (V=0) 3 0.117444D+01 0.069831 0.160791 Vib (V=0) 4 0.113452D+01 0.054813 0.126213 Vib (V=0) 5 0.112235D+01 0.050129 0.115426 Vib (V=0) 6 0.112202D+01 0.049999 0.115127 Vib (V=0) 7 0.110144D+01 0.041961 0.096618 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136266D+06 5.134387 11.822363 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023570 -0.000011020 0.000005065 2 6 -0.000011332 0.000053963 -0.000023140 3 6 0.000015118 -0.000033492 -0.000007743 4 6 0.000010592 -0.000031593 -0.000037482 5 6 0.000041778 0.000048381 0.000032906 6 6 0.000001908 -0.000017069 0.000025875 7 1 -0.000019016 0.000003077 -0.000023936 8 1 0.000005873 -0.000008787 0.000022340 9 1 -0.000039497 -0.000000373 -0.000019485 10 1 -0.000014827 -0.000002537 -0.000013388 11 1 0.000029187 -0.000002313 0.000004167 12 1 0.000012221 0.000003300 0.000021174 13 1 -0.000005341 0.000001246 -0.000002137 14 1 0.000000464 -0.000001338 0.000005139 15 1 -0.000007276 -0.000000575 0.000000883 16 1 0.000003717 -0.000000870 0.000009762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053963 RMS 0.000020386 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039069 RMS 0.000010039 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 --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01702 0.03078 0.03117 0.03761 0.03992 Eigenvalues --- 0.04922 0.04995 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07535 Eigenvalues --- 0.08518 0.08740 0.10152 0.13075 0.13194 Eigenvalues --- 0.14244 0.16301 0.22100 0.38562 0.38609 Eigenvalues --- 0.38961 0.39089 0.39276 0.39610 0.39768 Eigenvalues --- 0.39803 0.39882 0.40185 0.40265 0.48019 Eigenvalues --- 0.48503 0.57775 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.55530 -0.55520 -0.14997 -0.14996 0.14995 R10 D6 D21 D34 D41 1 0.14995 0.11748 0.11744 -0.11740 -0.11730 Angle between quadratic step and forces= 63.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042485 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 0.00001 0.00000 -0.00004 -0.00004 2.61055 R2 4.04402 -0.00003 0.00000 -0.00004 -0.00004 4.04398 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03002 0.00001 0.00000 0.00002 0.00002 2.03003 R5 2.61055 -0.00004 0.00000 0.00000 0.00000 2.61055 R6 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R7 4.04450 0.00000 0.00000 -0.00052 -0.00052 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61058 -0.00004 0.00000 -0.00002 -0.00002 2.61055 R11 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R12 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61054 0.00002 0.00000 0.00001 0.00001 2.61055 R14 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80451 0.00000 0.00000 -0.00009 -0.00009 1.80442 A2 2.08796 0.00001 0.00000 0.00014 0.00014 2.08810 A3 2.07447 -0.00001 0.00000 -0.00008 -0.00008 2.07439 A4 1.76458 -0.00002 0.00000 -0.00052 -0.00052 1.76406 A5 1.59478 0.00002 0.00000 0.00034 0.00034 1.59512 A6 2.00156 0.00000 0.00000 0.00009 0.00009 2.00165 A7 2.12390 -0.00001 0.00000 -0.00011 -0.00011 2.12379 A8 2.04983 0.00001 0.00000 0.00007 0.00007 2.04989 A9 2.04978 0.00001 0.00000 0.00011 0.00011 2.04989 A10 1.80435 0.00000 0.00000 0.00007 0.00007 1.80442 A11 2.08810 0.00001 0.00000 0.00000 0.00000 2.08810 A12 2.07445 0.00000 0.00000 -0.00006 -0.00006 2.07439 A13 1.76401 -0.00001 0.00000 0.00005 0.00005 1.76406 A14 1.59503 0.00001 0.00000 0.00010 0.00010 1.59512 A15 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A16 1.80428 0.00000 0.00000 0.00014 0.00014 1.80442 A17 1.59508 0.00000 0.00000 0.00004 0.00004 1.59512 A18 1.76407 -0.00001 0.00000 -0.00001 -0.00001 1.76406 A19 2.07447 0.00000 0.00000 -0.00009 -0.00009 2.07439 A20 2.08805 0.00000 0.00000 0.00005 0.00005 2.08810 A21 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A22 2.12379 -0.00001 0.00000 0.00000 0.00000 2.12379 A23 2.04976 0.00001 0.00000 0.00013 0.00013 2.04989 A24 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A25 1.80431 0.00000 0.00000 0.00011 0.00011 1.80442 A26 1.59516 0.00001 0.00000 -0.00003 -0.00003 1.59512 A27 1.76423 -0.00001 0.00000 -0.00017 -0.00017 1.76406 A28 2.07424 0.00000 0.00000 0.00014 0.00014 2.07439 A29 2.08823 0.00000 0.00000 -0.00013 -0.00013 2.08810 A30 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 D1 1.12977 0.00001 0.00000 0.00037 0.00037 1.13015 D2 -1.63814 0.00000 0.00000 0.00013 0.00013 -1.63801 D3 3.07222 -0.00001 0.00000 -0.00027 -0.00027 3.07194 D4 0.30431 -0.00002 0.00000 -0.00052 -0.00052 0.30379 D5 -0.60104 -0.00001 0.00000 0.00005 0.00005 -0.60100 D6 2.91423 -0.00002 0.00000 -0.00020 -0.00020 2.91403 D7 0.00071 0.00000 0.00000 -0.00071 -0.00071 0.00000 D8 -2.09582 0.00000 0.00000 -0.00087 -0.00087 -2.09669 D9 2.17159 0.00000 0.00000 -0.00089 -0.00089 2.17070 D10 -2.17009 0.00000 0.00000 -0.00061 -0.00061 -2.17070 D11 2.01656 0.00000 0.00000 -0.00077 -0.00077 2.01580 D12 0.00079 0.00000 0.00000 -0.00079 -0.00079 0.00000 D13 2.09741 0.00000 0.00000 -0.00072 -0.00072 2.09669 D14 0.00087 -0.00001 0.00000 -0.00087 -0.00087 0.00000 D15 -2.01490 -0.00001 0.00000 -0.00089 -0.00089 -2.01580 D16 -1.13026 -0.00001 0.00000 0.00011 0.00011 -1.13015 D17 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D18 0.60075 0.00000 0.00000 0.00025 0.00025 0.60100 D19 1.63766 0.00000 0.00000 0.00034 0.00034 1.63801 D20 -0.30402 0.00000 0.00000 0.00023 0.00023 -0.30379 D21 -2.91451 0.00000 0.00000 0.00048 0.00048 -2.91404 D22 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D23 2.09716 0.00000 0.00000 -0.00048 -0.00048 2.09669 D24 -2.17017 0.00000 0.00000 -0.00053 -0.00053 -2.17070 D25 2.17107 0.00000 0.00000 -0.00037 -0.00037 2.17070 D26 -2.01537 0.00000 0.00000 -0.00042 -0.00042 -2.01580 D27 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D28 -2.09629 0.00000 0.00000 -0.00039 -0.00039 -2.09669 D29 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D30 2.01630 0.00000 0.00000 -0.00050 -0.00050 2.01580 D31 1.13016 0.00000 0.00000 -0.00001 -0.00001 1.13015 D32 -1.63756 -0.00001 0.00000 -0.00045 -0.00045 -1.63801 D33 -0.60088 0.00000 0.00000 -0.00011 -0.00011 -0.60100 D34 2.91458 -0.00001 0.00000 -0.00055 -0.00055 2.91404 D35 3.07185 0.00000 0.00000 0.00010 0.00010 3.07194 D36 0.30413 -0.00001 0.00000 -0.00034 -0.00034 0.30379 D37 -1.13074 0.00000 0.00000 0.00059 0.00059 -1.13015 D38 0.60034 0.00001 0.00000 0.00066 0.00066 0.60100 D39 -3.07274 0.00001 0.00000 0.00079 0.00079 -3.07194 D40 1.63696 0.00001 0.00000 0.00105 0.00105 1.63801 D41 -2.91516 0.00002 0.00000 0.00112 0.00112 -2.91404 D42 -0.30504 0.00002 0.00000 0.00125 0.00125 -0.30379 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001766 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-8.199751D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1403 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3908 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6313 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8583 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.103 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3741 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6811 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6904 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4465 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4437 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3816 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.639 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8572 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0702 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3883 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6892 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3777 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3915 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0739 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8585 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6362 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6896 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6843 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4426 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4497 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3793 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3959 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0832 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8453 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6469 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6834 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7313 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8582 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0251 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4355 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4372 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9732 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0409 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0815 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.423 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3369 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5407 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0451 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1725 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0501 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4455 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7591 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0091 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4205 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.831 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.419 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9894 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0241 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1587 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3416 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.393 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4725 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0273 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1088 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0257 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5255 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7533 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8253 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4281 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9933 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0038 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4253 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7864 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3968 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0548 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.7907 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.0261 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4777 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RHF|3-21G|C6H10|VR813|12-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||rea ctant_numbering_QST2_(E)_proper||0,1|C,0.5314740945,-2.4908073891,0.22 81969511|C,1.3102141003,-1.3502749407,0.262715817|C,0.8056007957,-0.13 98623608,0.6970576774|C,-0.6898532599,0.3254507854,-0.7616390563|C,-0. 6323461011,-0.74626471,-1.6314342129|C,-0.964540341,-2.0255315489,-1.2 295662621|H,0.9379533609,-3.3992738282,-0.1753022115|H,2.1837469619,-1 .326758232,-0.3657682285|H,-0.0059753878,-0.6462966994,-2.5010688647|H ,-1.7475873359,-2.1544038452,-0.5055214296|H,-0.8474995079,-2.84463798 81,-1.9141763854|H,-0.2153294442,-2.6318785004,0.9873884748|H,1.420321 5288,0.7394730443,0.6499031707|H,0.0755837043,-0.1352724865,1.48512250 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 13:55:19 2015.