Entering Link 1 = C:\G09W\l1.exe PID= 2392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\boat optimisation\boat_opti misation.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.95595 -0.2196 0.14643 C -1.87039 0.45478 -0.16855 C -0.54369 -0.16815 -0.52835 C 0.54369 0.16815 0.52835 C 1.87039 -0.45478 0.16855 C 2.95595 0.2196 -0.14643 H -3.87294 0.27305 0.40809 H -1.891 1.53149 -0.16263 H 1.891 -1.53149 0.16263 H 2.97384 1.29411 -0.15164 H 3.87294 -0.27305 -0.40809 H -2.97384 -1.29411 0.15164 H -0.20923 0.20196 -1.49238 H -0.64895 -1.24488 -0.60653 H 0.64895 1.24488 0.60653 H 0.20923 -0.20196 1.49238 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.54369 0.16815 0.52835 C 1.87039 -0.45478 0.16855 C 2.95595 0.2196 -0.14643 C -2.95595 -0.2196 0.14643 C -1.87039 0.45478 -0.16855 C -0.54369 -0.16815 -0.52835 H 0.20923 -0.20196 1.49238 H 1.891 -1.53149 0.16263 H -1.891 1.53149 -0.16263 H -0.64895 -1.24488 -0.60653 H -0.20923 0.20196 -1.49238 H 0.64895 1.24488 0.60653 H 3.87294 -0.27305 -0.40809 H 2.97384 1.29411 -0.15164 H -2.97384 -1.29411 0.15164 H -3.87294 0.27305 0.40809 Iteration 1 RMS(Cart)= 0.13469735 RMS(Int)= 0.86293792 Iteration 2 RMS(Cart)= 0.12571734 RMS(Int)= 0.81459756 Iteration 3 RMS(Cart)= 0.10732875 RMS(Int)= 0.77385467 Iteration 4 RMS(Cart)= 0.08813275 RMS(Int)= 0.74288756 Iteration 5 RMS(Cart)= 0.07077540 RMS(Int)= 0.71861960 Iteration 6 RMS(Cart)= 0.06488110 RMS(Int)= 0.69920161 Iteration 7 RMS(Cart)= 0.06063170 RMS(Int)= 0.68398787 Iteration 8 RMS(Cart)= 0.05471861 RMS(Int)= 0.67107870 Iteration 9 RMS(Cart)= 0.05137445 RMS(Int)= 0.66096876 Iteration 10 RMS(Cart)= 0.04857123 RMS(Int)= 0.65387346 Iteration 11 RMS(Cart)= 0.04543137 RMS(Int)= 0.64947730 Iteration 12 RMS(Cart)= 0.04220799 RMS(Int)= 0.64743242 Iteration 13 RMS(Cart)= 0.03935746 RMS(Int)= 0.64734377 Iteration 14 RMS(Cart)= 0.03691847 RMS(Int)= 0.64612540 Iteration 15 RMS(Cart)= 0.04914071 RMS(Int)= 0.62538123 Iteration 16 RMS(Cart)= 0.03156077 RMS(Int)= 0.61642659 Iteration 17 RMS(Cart)= 0.03058574 RMS(Int)= 0.61181454 Iteration 18 RMS(Cart)= 0.01068544 RMS(Int)= 0.60973186 Iteration 19 RMS(Cart)= 0.00222488 RMS(Int)= 0.60878364 Iteration 20 RMS(Cart)= 0.00090396 RMS(Int)= 0.60832997 Iteration 21 RMS(Cart)= 0.00040193 RMS(Int)= 0.60810959 Iteration 22 RMS(Cart)= 0.00018808 RMS(Int)= 0.60800180 Iteration 23 RMS(Cart)= 0.00009037 RMS(Int)= 0.60794888 Iteration 24 RMS(Cart)= 0.00004399 RMS(Int)= 0.60792286 Iteration 25 RMS(Cart)= 0.00002155 RMS(Int)= 0.60791006 Iteration 26 RMS(Cart)= 0.00001059 RMS(Int)= 0.60790375 Iteration 27 RMS(Cart)= 0.00000521 RMS(Int)= 0.60790064 Iteration 28 RMS(Cart)= 0.00000257 RMS(Int)= 0.60789911 Iteration 29 RMS(Cart)= 0.00000126 RMS(Int)= 0.60789835 Iteration 30 RMS(Cart)= 0.00000062 RMS(Int)= 0.60789798 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.60789780 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.60789771 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.60789766 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.60789764 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.60789763 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.60789763 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60789762 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60789762 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60789762 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4873 2.6466 0.1823 0.1594 0.8740 2 11.2163 7.0928 -4.1407 -4.1235 0.9959 3 2.0283 2.0397 0.0114 0.0114 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8520 2.6466 -0.1823 -0.2053 1.1260 6 2.0351 2.0351 0.0000 0.0000 7 2.9349 7.0928 4.1407 4.1578 1.0041 8 2.0512 2.0397 -0.0114 -0.0114 1.0000 9 2.0497 2.0403 -0.0095 -0.0095 10 2.8520 2.6466 -0.1823 -0.2053 1.1260 11 2.0497 2.0403 -0.0095 -0.0095 12 2.0512 2.0397 -0.0114 -0.0114 1.0000 13 2.4873 2.6466 0.1823 0.1594 0.8740 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0283 2.0397 0.0114 0.0114 1.0000 17 0.5131 1.0025 0.7150 0.4893 0.6843 18 2.1268 1.9255 -0.1035 -0.2013 1.9440 19 2.1261 2.2755 -0.1033 0.1494 -1.4463 20 2.5481 2.2651 -0.3286 -0.2830 0.8613 21 1.6617 1.7293 0.1237 0.0676 0.5466 22 2.0303 2.0439 -0.0751 0.0136 -0.1806 23 2.1780 2.1451 0.0000 -0.0330 24 2.0888 2.0600 -0.0363 -0.0288 0.7930 25 2.0162 2.0600 0.0363 0.0438 1.2070 26 1.9432 1.0025 -0.7150 -0.9408 1.3157 27 1.9197 1.9255 0.1035 0.0058 0.0560 28 1.9194 2.2755 0.1033 0.3561 3.4463 29 1.8909 2.2651 0.3286 0.3742 1.1387 30 1.9091 1.7293 -0.1237 -0.1798 1.4534 31 1.8801 2.0439 0.0751 0.1638 2.1806 32 1.9432 1.0025 -0.7150 -0.9408 1.3157 33 1.9091 1.7293 -0.1237 -0.1798 1.4534 34 1.8909 2.2651 0.3286 0.3742 1.1387 35 1.9194 2.2755 0.1033 0.3561 3.4463 36 1.9197 1.9255 0.1035 0.0058 0.0560 37 1.8801 2.0439 0.0751 0.1638 2.1806 38 2.1780 2.1451 0.0000 -0.0330 39 2.0162 2.0600 0.0363 0.0438 1.2070 40 2.0888 2.0600 -0.0363 -0.0288 0.7930 41 0.5131 1.0025 0.7150 0.4893 0.6843 42 1.6617 1.7293 0.1237 0.0676 0.5466 43 2.5481 2.2651 -0.3286 -0.2830 0.8613 44 2.1261 2.2755 -0.1033 0.1494 -1.4463 45 2.1268 1.9255 -0.1035 -0.2013 1.9440 46 2.0303 2.0439 -0.0751 0.0136 -0.1806 47 0.4685 1.0998 0.7655 0.6313 0.8247 48 -2.6537 -1.8344 0.7651 0.8193 1.0708 49 3.1267 -3.0023 -2.6571 -6.1291 2.3067 50 0.0046 0.3467 0.4841 0.3421 0.7066 51 -0.0195 -0.1693 -0.0501 -0.1498 2.9931 52 3.1416 -3.1035 -0.0504 -6.2451 123.8569 53 3.1416 3.1416 0.0000 0.0000 54 0.4116 0.8281 0.3025 0.4165 1.3768 55 -2.3579 -1.5663 0.6648 0.7916 1.1908 56 2.3579 1.5663 -0.6648 -0.7916 1.1908 57 -0.3721 -0.7472 -0.3623 -0.3751 1.0355 58 3.1416 3.1416 0.0000 0.0000 59 -0.4116 -0.8281 -0.3025 -0.4165 1.3768 60 3.1416 3.1416 0.0000 0.0000 61 0.3721 0.7472 0.3623 0.3751 1.0355 62 -1.9994 -1.0998 0.7655 0.8996 1.1753 63 2.1874 3.0023 -2.6571 0.8149 -0.3067 64 0.1196 0.1693 -0.0501 0.0497 -0.9931 65 1.1235 1.8344 0.7651 0.7109 0.9292 66 -0.9729 -0.3467 0.4841 0.6262 1.2934 67 -3.0407 3.1035 -0.0504 6.1442 -121.8569 68 3.1416 3.1416 0.0000 0.0000 69 -1.0166 -0.8281 0.3025 0.1885 0.6232 70 1.0284 1.5663 0.6648 0.5379 0.8092 71 -1.0284 -1.5663 -0.6648 -0.5379 0.8092 72 1.0966 0.7472 -0.3623 -0.3494 0.9645 73 3.1416 3.1416 0.0000 0.0000 74 1.0166 0.8281 -0.3025 -0.1885 0.6232 75 3.1416 3.1416 0.0000 0.0000 76 -1.0966 -0.7472 0.3623 0.3494 0.9645 77 1.9994 1.0998 -0.7655 -0.8996 1.1753 78 -1.1235 -1.8344 -0.7651 -0.7109 0.9292 79 -0.1196 -0.1693 0.0501 -0.0497 -0.9931 80 3.0407 -3.1035 0.0504 -6.1442 -121.8569 81 -2.1874 -3.0023 2.6571 -0.8149 -0.3067 82 0.9729 0.3467 -0.4841 -0.6262 1.2934 83 -0.4685 -1.0998 -0.7655 -0.6313 0.8247 84 0.0195 0.1693 0.0501 0.1498 2.9931 85 -3.1267 3.0023 2.6571 6.1291 2.3067 86 2.6537 1.8344 -0.7651 -0.8193 1.0708 87 -3.1416 3.1035 0.0504 6.2451 123.8569 88 -0.0046 -0.3467 -0.4841 -0.3421 0.7066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4005 1.3162 1.5092 estimate D2E/DX2 ! ! R2 R(1,6) 3.7533 5.9354 1.5531 estimate D2E/DX2 ! ! R3 R(1,7) 1.0794 1.0733 1.0854 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.4005 1.5092 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7533 1.5531 5.9354 estimate D2E/DX2 ! ! R8 R(3,13) 1.0794 1.0854 1.0733 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4005 1.5092 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0794 1.0854 1.0733 estimate D2E/DX2 ! ! R13 R(5,6) 1.4005 1.3162 1.5092 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R16 R(6,11) 1.0794 1.0733 1.0854 estimate D2E/DX2 ! ! A1 A(2,1,6) 57.437 29.4008 111.3391 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.3236 121.8564 109.9912 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.3766 121.8146 109.9749 estimate D2E/DX2 ! ! A4 A(6,1,7) 129.7826 145.998 108.3434 estimate D2E/DX2 ! ! A5 A(6,1,12) 99.084 95.2098 109.3857 estimate D2E/DX2 ! ! A6 A(7,1,12) 117.106 116.3286 107.7201 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.9035 124.7921 124.7921 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.0303 119.68 115.5194 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.0303 115.5194 119.68 estimate D2E/DX2 ! ! A10 A(2,3,4) 57.437 111.3391 29.4008 estimate D2E/DX2 ! ! A11 A(2,3,13) 110.3236 109.9912 121.8564 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.3766 109.9749 121.8146 estimate D2E/DX2 ! ! A13 A(4,3,13) 129.7826 108.3434 145.998 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.084 109.3857 95.2098 estimate D2E/DX2 ! ! A15 A(13,3,14) 117.106 107.7201 116.3286 estimate D2E/DX2 ! ! A16 A(3,4,5) 57.437 111.3391 29.4008 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.084 109.3857 95.2098 estimate D2E/DX2 ! ! A18 A(3,4,16) 129.7826 108.3434 145.998 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.3766 109.9749 121.8146 estimate D2E/DX2 ! ! A20 A(5,4,16) 110.3236 109.9912 121.8564 estimate D2E/DX2 ! ! A21 A(15,4,16) 117.106 107.7201 116.3286 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.9035 124.7921 124.7921 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.0303 115.5194 119.68 estimate D2E/DX2 ! ! A24 A(6,5,9) 118.0303 119.68 115.5194 estimate D2E/DX2 ! ! A25 A(1,6,5) 57.437 29.4008 111.3391 estimate D2E/DX2 ! ! A26 A(1,6,10) 99.084 95.2098 109.3857 estimate D2E/DX2 ! ! A27 A(1,6,11) 129.7826 145.998 108.3434 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.3766 121.8146 109.9749 estimate D2E/DX2 ! ! A29 A(5,6,11) 110.3236 121.8564 109.9912 estimate D2E/DX2 ! ! A30 A(10,6,11) 117.106 116.3286 107.7201 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 63.0138 26.8438 114.5593 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -105.104 -152.0436 -64.3696 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -172.0197 179.1493 -125.3306 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 19.8626 0.2619 55.7405 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -9.6995 -1.1146 -6.851 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -177.8173 179.998 174.2201 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 47.4452 23.581 58.2468 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.7414 -135.098 -58.9212 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.7414 135.098 58.9212 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -42.8134 -21.321 -62.832 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -47.4452 -23.581 -58.2468 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 42.8134 21.321 62.832 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -63.0138 -114.5593 -26.8438 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 172.0197 125.3306 -179.1493 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 9.6995 6.851 1.1146 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 105.104 64.3696 152.0436 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -19.8626 -55.7405 -0.2619 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 177.8173 -174.2201 -179.998 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -47.4452 -58.2468 -23.581 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.7414 58.9212 135.098 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.7414 -58.9212 -135.098 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 42.8134 62.832 21.321 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 47.4452 58.2468 23.581 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -42.8134 -62.832 -21.321 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 63.0138 114.5593 26.8438 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -105.104 -64.3696 -152.0436 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -9.6995 -6.851 -1.1146 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -177.8173 174.2201 179.998 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -172.0197 -125.3306 179.1493 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 19.8626 55.7405 0.2619 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -63.0138 -26.8438 -114.5593 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 9.6995 1.1146 6.851 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 172.0197 -179.1493 125.3306 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 105.104 152.0436 64.3696 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 177.8173 -179.998 -174.2201 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -19.8626 -0.2619 -55.7405 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851060 -0.203716 0.232287 2 6 0 -1.297465 0.440617 -0.881217 3 6 0 -0.470455 -0.211568 -1.804381 4 6 0 0.470455 0.211568 1.804381 5 6 0 1.297465 -0.440617 0.881217 6 6 0 1.851060 0.203716 -0.232287 7 1 0 -2.560604 0.443180 0.725391 8 1 0 -1.356758 1.514992 -0.925552 9 1 0 1.356758 -1.514992 0.925552 10 1 0 1.875821 1.250976 -0.493699 11 1 0 2.560604 -0.443180 -0.725391 12 1 0 -1.875821 -1.250976 0.493699 13 1 0 -0.272859 0.430169 -2.649489 14 1 0 -0.240551 -1.260276 -1.918651 15 1 0 0.240551 1.260276 1.918651 16 1 0 0.272859 -0.430169 2.649489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400544 0.000000 3 C 2.460518 1.400544 0.000000 4 C 2.834321 3.223421 3.753335 0.000000 5 C 3.223421 3.258283 3.223421 1.400544 0.000000 6 C 3.753335 3.223421 2.834321 2.460518 1.400544 7 H 1.079388 2.043701 3.346217 3.225706 3.961069 8 H 2.130466 1.076924 2.130466 3.534142 3.759484 9 H 3.534142 3.759484 3.534142 2.130466 1.076924 10 H 4.066058 3.297968 3.059728 2.887316 2.255299 11 H 4.520760 3.961069 3.225706 3.346217 2.043701 12 H 1.079677 2.255299 2.887316 3.059728 3.297968 13 H 3.346217 2.043701 1.079388 4.520760 3.961069 14 H 2.887316 2.255299 1.079677 4.066058 3.297968 15 H 3.059728 3.297968 4.066058 1.079677 2.255299 16 H 3.225706 3.961069 4.520760 1.079388 2.043701 6 7 8 9 10 6 C 0.000000 7 H 4.520760 0.000000 8 H 3.534142 2.307301 0.000000 9 H 2.130466 4.384088 4.468844 0.000000 10 H 1.079677 4.671250 3.271967 3.151869 0.000000 11 H 1.079388 5.396032 4.384088 2.307301 1.841948 12 H 4.066058 1.841948 3.151869 3.271967 4.616225 13 H 3.225706 4.077225 2.307301 4.384088 3.152456 14 H 3.059728 3.908371 3.151869 3.271967 3.579931 15 H 2.887316 3.152456 3.271967 3.151869 2.914383 16 H 3.346217 3.534601 4.384088 2.307301 3.908371 11 12 13 14 15 11 H 0.000000 12 H 4.671250 0.000000 13 H 3.534601 3.908371 0.000000 14 H 3.152456 2.914383 1.841948 0.000000 15 H 3.908371 3.579931 4.671250 4.616225 0.000000 16 H 4.077225 3.152456 5.396032 4.671250 1.841948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316627 1.381337 -1.230259 2 6 0 -0.316627 1.598077 0.000000 3 6 0 0.316627 1.381337 1.230259 4 6 0 -0.316627 -1.381337 -1.230259 5 6 0 0.316627 -1.598077 0.000000 6 6 0 -0.316627 -1.381337 1.230259 7 1 0 -0.301430 1.741405 -2.038613 8 1 0 -1.381935 1.755818 0.000000 9 1 0 1.381935 -1.755818 0.000000 10 1 0 -1.351540 -1.173591 1.457191 11 1 0 0.301430 -1.741405 2.038613 12 1 0 1.351540 1.173591 -1.457191 13 1 0 -0.301430 1.741405 2.038613 14 1 0 1.351540 1.173591 1.457191 15 1 0 -1.351540 -1.173591 -1.457191 16 1 0 0.301430 -1.741405 -2.038613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3442324 2.5828169 1.8359802 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0568463689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (AU) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state of the initial guess is 1-AG. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.540341869 A.U. after 10 cycles Convg = 0.8019D-08 -V/T = 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17709 -11.17673 -11.17640 -11.17620 -11.17064 Alpha occ. eigenvalues -- -11.17046 -1.06105 -1.04468 -0.91322 -0.89458 Alpha occ. eigenvalues -- -0.74830 -0.74784 -0.63579 -0.63255 -0.61024 Alpha occ. eigenvalues -- -0.60282 -0.51520 -0.51330 -0.50160 -0.49635 Alpha occ. eigenvalues -- -0.44072 -0.34474 -0.22531 Alpha virt. eigenvalues -- 0.05911 0.20187 0.26003 0.28222 0.28314 Alpha virt. eigenvalues -- 0.31007 0.32458 0.32865 0.34365 0.37178 Alpha virt. eigenvalues -- 0.38554 0.40376 0.42497 0.51217 0.51983 Alpha virt. eigenvalues -- 0.57772 0.58068 0.85806 0.87412 0.92730 Alpha virt. eigenvalues -- 0.93838 0.95514 1.00761 1.01996 1.02485 Alpha virt. eigenvalues -- 1.05112 1.06915 1.10260 1.12048 1.13835 Alpha virt. eigenvalues -- 1.18212 1.26465 1.29489 1.30563 1.32847 Alpha virt. eigenvalues -- 1.33523 1.34767 1.38694 1.39328 1.40857 Alpha virt. eigenvalues -- 1.41046 1.47810 1.57998 1.58233 1.63864 Alpha virt. eigenvalues -- 1.71694 1.79297 1.83650 2.01694 2.15617 Alpha virt. eigenvalues -- 2.15986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264797 0.435835 -0.097264 0.074804 -0.006483 -0.006951 2 C 0.435835 5.193411 0.435835 -0.006483 -0.013591 -0.006483 3 C -0.097264 0.435835 5.264797 -0.006951 -0.006483 0.074804 4 C 0.074804 -0.006483 -0.006951 5.264797 0.435835 -0.097264 5 C -0.006483 -0.013591 -0.006483 0.435835 5.193411 0.435835 6 C -0.006951 -0.006483 0.074804 -0.097264 0.435835 5.264797 7 H 0.386167 -0.065096 0.003843 -0.000127 0.000038 0.000006 8 H -0.040377 0.411541 -0.040377 0.000115 0.000059 0.000115 9 H 0.000115 0.000059 0.000115 -0.040377 0.411541 -0.040377 10 H 0.000038 0.000022 -0.000767 -0.000154 -0.031142 0.390164 11 H 0.000006 0.000038 -0.000127 0.003843 -0.065096 0.386167 12 H 0.390164 -0.031142 -0.000154 -0.000767 0.000022 0.000038 13 H 0.003843 -0.065096 0.386167 0.000006 0.000038 -0.000127 14 H -0.000154 -0.031142 0.390164 0.000038 0.000022 -0.000767 15 H -0.000767 0.000022 0.000038 0.390164 -0.031142 -0.000154 16 H -0.000127 0.000038 0.000006 0.386167 -0.065096 0.003843 7 8 9 10 11 12 1 C 0.386167 -0.040377 0.000115 0.000038 0.000006 0.390164 2 C -0.065096 0.411541 0.000059 0.000022 0.000038 -0.031142 3 C 0.003843 -0.040377 0.000115 -0.000767 -0.000127 -0.000154 4 C -0.000127 0.000115 -0.040377 -0.000154 0.003843 -0.000767 5 C 0.000038 0.000059 0.411541 -0.031142 -0.065096 0.000022 6 C 0.000006 0.000115 -0.040377 0.390164 0.386167 0.000038 7 H 0.502219 -0.002871 0.000000 0.000000 0.000000 -0.023376 8 H -0.002871 0.446344 0.000003 0.000085 0.000000 0.001346 9 H 0.000000 0.000003 0.446344 0.001346 -0.002871 0.000085 10 H 0.000000 0.000085 0.001346 0.442473 -0.023376 0.000001 11 H 0.000000 0.000000 -0.002871 -0.023376 0.502219 0.000000 12 H -0.023376 0.001346 0.000085 0.000001 0.000000 0.442473 13 H -0.000119 -0.002871 0.000000 0.000071 -0.000007 0.000002 14 H 0.000002 0.001346 0.000085 0.000009 0.000071 0.000674 15 H 0.000071 0.000085 0.001346 0.000674 0.000002 0.000009 16 H -0.000007 0.000000 -0.002871 0.000002 -0.000119 0.000071 13 14 15 16 1 C 0.003843 -0.000154 -0.000767 -0.000127 2 C -0.065096 -0.031142 0.000022 0.000038 3 C 0.386167 0.390164 0.000038 0.000006 4 C 0.000006 0.000038 0.390164 0.386167 5 C 0.000038 0.000022 -0.031142 -0.065096 6 C -0.000127 -0.000767 -0.000154 0.003843 7 H -0.000119 0.000002 0.000071 -0.000007 8 H -0.002871 0.001346 0.000085 0.000000 9 H 0.000000 0.000085 0.001346 -0.002871 10 H 0.000071 0.000009 0.000674 0.000002 11 H -0.000007 0.000071 0.000002 -0.000119 12 H 0.000002 0.000674 0.000009 0.000071 13 H 0.502219 -0.023376 0.000000 0.000000 14 H -0.023376 0.442473 0.000001 0.000000 15 H 0.000000 0.000001 0.442473 -0.023376 16 H 0.000000 0.000000 -0.023376 0.502219 Mulliken atomic charges: 1 1 C -0.403647 2 C -0.257767 3 C -0.403647 4 C -0.403647 5 C -0.257767 6 C -0.403647 7 H 0.199250 8 H 0.225455 9 H 0.225455 10 H 0.220553 11 H 0.199250 12 H 0.220553 13 H 0.199250 14 H 0.220553 15 H 0.220553 16 H 0.199250 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016156 2 C -0.032312 3 C 0.016156 4 C 0.016156 5 C -0.032312 6 C 0.016156 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 716.6565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9278 YY= -42.7910 ZZ= -37.0677 XY= -1.8426 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3344 YY= -4.5289 ZZ= 1.1945 XY= -1.8426 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.0977 YYYY= -618.5944 ZZZZ= -336.0614 XXXY= -11.5700 XXXZ= 0.0000 YYYX= -27.4874 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.3134 XXZZ= -65.9890 YYZZ= -140.0160 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.3677 N-N= 2.120568463689D+02 E-N=-9.618156710445D+02 KE= 2.305729195172D+02 Symmetry AG KE= 7.471498863079D+01 Symmetry BG KE= 3.936847777588D+01 Symmetry AU KE= 4.113584725179D+01 Symmetry BU KE= 7.535360585879D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.007356871 0.041444640 0.002247706 2 6 0.021154360 -0.064155976 0.014587335 3 6 0.004960743 0.041458267 0.005782473 4 6 -0.004960743 -0.041458267 -0.005782473 5 6 -0.021154360 0.064155976 -0.014587335 6 6 -0.007356871 -0.041444640 -0.002247706 7 1 0.002163143 -0.010247097 0.014016265 8 1 -0.008320708 -0.004569412 -0.005622777 9 1 0.008320708 0.004569412 0.005622777 10 1 -0.004672026 -0.006668266 0.012931972 11 1 -0.002163143 0.010247097 -0.014016265 12 1 0.004672026 0.006668266 -0.012931972 13 1 0.013784009 -0.010313189 -0.003126837 14 1 -0.010258389 0.006753180 0.009093376 15 1 0.010258389 -0.006753180 -0.009093376 16 1 -0.013784009 0.010313189 0.003126837 ------------------------------------------------------------------- Cartesian Forces: Max 0.064155976 RMS 0.019928015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028587584 RMS 0.009768467 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 --- 0.00478 0.01034 0.01073 0.01864 0.02107 Eigenvalues --- 0.02111 0.02480 0.02485 0.02488 0.02488 Eigenvalues --- 0.02900 0.03071 0.03469 0.03714 0.06660 Eigenvalues --- 0.06749 0.10232 0.10398 0.10452 0.10983 Eigenvalues --- 0.11604 0.11822 0.13015 0.13261 0.15624 Eigenvalues --- 0.15664 0.17191 0.21465 0.36033 0.36033 Eigenvalues --- 0.36033 0.36033 0.36068 0.36068 0.36068 Eigenvalues --- 0.36068 0.36369 0.36369 0.41483 0.43255 Eigenvalues --- 0.45530 0.455301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D24 D25 D10 1 0.24148 0.24148 0.22820 0.22820 0.22820 D9 D26 D30 D11 D15 1 0.22820 0.22456 0.22456 0.22456 0.22456 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03973 -0.03973 0.00000 0.01864 2 R2 -0.65293 0.65293 -0.01877 0.01034 3 R3 0.00171 -0.00171 0.00000 0.01073 4 R4 0.00141 -0.00141 0.00000 0.00478 5 R5 -0.03973 0.03973 -0.00588 0.02107 6 R6 0.00000 0.00000 0.00000 0.02111 7 R7 0.65293 -0.65293 0.00000 0.02480 8 R8 -0.00171 0.00171 0.00000 0.02485 9 R9 -0.00141 0.00141 0.00000 0.02488 10 R10 -0.03973 0.03973 -0.00397 0.02488 11 R11 -0.00141 0.00141 -0.00635 0.02900 12 R12 -0.00171 0.00171 0.00000 0.03071 13 R13 0.03973 -0.03973 0.00000 0.03469 14 R14 0.00000 0.00000 0.00000 0.03714 15 R15 0.00141 -0.00141 0.01923 0.06660 16 R16 0.00171 -0.00171 0.00000 0.06749 17 A1 0.08386 -0.08386 0.00000 0.10232 18 A2 -0.00006 0.00006 0.00000 0.10398 19 A3 -0.00531 0.00531 0.00521 0.10452 20 A4 -0.01941 0.01941 0.00000 0.10983 21 A5 -0.00354 0.00354 0.00000 0.11604 22 A6 -0.01149 0.01149 0.00000 0.11822 23 A7 0.00000 0.00000 -0.01714 0.13015 24 A8 0.00181 -0.00181 0.00000 0.13261 25 A9 -0.00181 0.00181 0.00000 0.15624 26 A10 -0.08386 0.08386 0.00000 0.15664 27 A11 0.00006 -0.00006 0.00000 0.17191 28 A12 0.00531 -0.00531 0.02887 0.21465 29 A13 0.01941 -0.01941 0.00000 0.36033 30 A14 0.00354 -0.00354 -0.00589 0.36033 31 A15 0.01149 -0.01149 -0.00646 0.36033 32 A16 -0.08386 0.08386 -0.00421 0.36033 33 A17 0.00354 -0.00354 0.00000 0.36068 34 A18 0.01941 -0.01941 -0.00056 0.36068 35 A19 0.00531 -0.00531 -0.00085 0.36068 36 A20 0.00006 -0.00006 -0.00056 0.36068 37 A21 0.01149 -0.01149 -0.00239 0.36369 38 A22 0.00000 0.00000 -0.00133 0.36369 39 A23 -0.00181 0.00181 -0.00544 0.41483 40 A24 0.00181 -0.00181 0.00000 0.43255 41 A25 0.08386 -0.08386 0.00000 0.45530 42 A26 -0.00354 0.00354 0.00000 0.45530 43 A27 -0.01941 0.01941 0.000001000.00000 44 A28 -0.00531 0.00531 0.000001000.00000 45 A29 -0.00006 0.00006 0.000001000.00000 46 A30 -0.01149 0.01149 0.000001000.00000 47 D1 0.07560 -0.07560 0.000001000.00000 48 D2 0.07581 -0.07581 0.000001000.00000 49 D3 0.05305 -0.05305 0.000001000.00000 50 D4 0.05325 -0.05325 0.000001000.00000 51 D5 -0.01502 0.01502 0.000001000.00000 52 D6 -0.01481 0.01481 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03502 -0.03502 0.000001000.00000 55 D9 0.08182 -0.08182 0.000001000.00000 56 D10 -0.08182 0.08182 0.000001000.00000 57 D11 -0.04680 0.04680 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03502 0.03502 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04680 -0.04680 0.000001000.00000 62 D16 0.07560 -0.07560 0.000001000.00000 63 D17 0.05305 -0.05305 0.000001000.00000 64 D18 -0.01502 0.01502 0.000001000.00000 65 D19 0.07581 -0.07581 0.000001000.00000 66 D20 0.05325 -0.05325 0.000001000.00000 67 D21 -0.01481 0.01481 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03502 -0.03502 0.000001000.00000 70 D24 0.08182 -0.08182 0.000001000.00000 71 D25 -0.08182 0.08182 0.000001000.00000 72 D26 -0.04680 0.04680 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03502 0.03502 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04680 -0.04680 0.000001000.00000 77 D31 -0.07560 0.07560 0.000001000.00000 78 D32 -0.07581 0.07581 0.000001000.00000 79 D33 0.01502 -0.01502 0.000001000.00000 80 D34 0.01481 -0.01481 0.000001000.00000 81 D35 -0.05305 0.05305 0.000001000.00000 82 D36 -0.05325 0.05325 0.000001000.00000 83 D37 -0.07560 0.07560 0.000001000.00000 84 D38 0.01502 -0.01502 0.000001000.00000 85 D39 -0.05305 0.05305 0.000001000.00000 86 D40 -0.07581 0.07581 0.000001000.00000 87 D41 0.01481 -0.01481 0.000001000.00000 88 D42 -0.05325 0.05325 0.000001000.00000 RFO step: Lambda0=1.864266170D-02 Lambda=-2.26875346D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.06513894 RMS(Int)= 0.00061772 Iteration 2 RMS(Cart)= 0.00087967 RMS(Int)= 0.00031135 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00031135 ClnCor: largest displacement from symmetrization is 2.48D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64664 -0.00527 0.00000 -0.00586 -0.00639 2.64025 R2 7.09278 -0.02837 0.00000 -0.19684 -0.19642 6.89635 R3 2.03975 -0.00116 0.00000 -0.00076 -0.00076 2.03899 R4 2.04029 -0.00971 0.00000 -0.00638 -0.00638 2.03392 R5 2.64664 -0.00527 0.00000 -0.00586 -0.00639 2.64025 R6 2.03509 -0.00387 0.00000 -0.00252 -0.00252 2.03257 R7 7.09278 -0.02837 0.00000 -0.19688 -0.19642 6.89635 R8 2.03975 -0.00116 0.00000 -0.00076 -0.00076 2.03899 R9 2.04029 -0.00971 0.00000 -0.00638 -0.00638 2.03392 R10 2.64664 -0.00527 0.00000 -0.00586 -0.00639 2.64025 R11 2.04029 -0.00971 0.00000 -0.00638 -0.00638 2.03392 R12 2.03975 -0.00116 0.00000 -0.00076 -0.00076 2.03899 R13 2.64664 -0.00527 0.00000 -0.00586 -0.00639 2.64025 R14 2.03509 -0.00387 0.00000 -0.00252 -0.00252 2.03257 R15 2.04029 -0.00971 0.00000 -0.00638 -0.00638 2.03392 R16 2.03975 -0.00116 0.00000 -0.00076 -0.00076 2.03899 A1 1.00246 -0.01086 0.00000 -0.02050 -0.02137 0.98109 A2 1.92551 0.01651 0.00000 0.03581 0.03608 1.96159 A3 2.27550 -0.01405 0.00000 -0.02899 -0.02912 2.24638 A4 2.26513 0.00558 0.00000 0.00409 0.00446 2.26959 A5 1.72934 -0.00301 0.00000 -0.00724 -0.00726 1.72208 A6 2.04389 -0.00126 0.00000 -0.00203 -0.00218 2.04171 A7 2.14507 0.02859 0.00000 0.02200 0.02135 2.16643 A8 2.06002 -0.01396 0.00000 -0.01151 -0.01121 2.04881 A9 2.06002 -0.01396 0.00000 -0.01151 -0.01121 2.04881 A10 1.00246 -0.01086 0.00000 -0.02050 -0.02137 0.98109 A11 1.92551 0.01651 0.00000 0.03581 0.03608 1.96159 A12 2.27550 -0.01405 0.00000 -0.02899 -0.02912 2.24638 A13 2.26513 0.00558 0.00000 0.00408 0.00446 2.26959 A14 1.72934 -0.00301 0.00000 -0.00724 -0.00726 1.72208 A15 2.04389 -0.00126 0.00000 -0.00204 -0.00218 2.04171 A16 1.00246 -0.01086 0.00000 -0.02050 -0.02137 0.98109 A17 1.72934 -0.00301 0.00000 -0.00724 -0.00726 1.72208 A18 2.26513 0.00558 0.00000 0.00408 0.00446 2.26959 A19 2.27550 -0.01405 0.00000 -0.02899 -0.02912 2.24638 A20 1.92551 0.01651 0.00000 0.03581 0.03608 1.96159 A21 2.04389 -0.00126 0.00000 -0.00204 -0.00218 2.04171 A22 2.14507 0.02859 0.00000 0.02200 0.02135 2.16643 A23 2.06002 -0.01396 0.00000 -0.01151 -0.01121 2.04881 A24 2.06002 -0.01396 0.00000 -0.01151 -0.01121 2.04881 A25 1.00246 -0.01086 0.00000 -0.02050 -0.02137 0.98109 A26 1.72934 -0.00301 0.00000 -0.00724 -0.00726 1.72208 A27 2.26513 0.00558 0.00000 0.00409 0.00446 2.26959 A28 2.27550 -0.01405 0.00000 -0.02899 -0.02912 2.24638 A29 1.92551 0.01651 0.00000 0.03581 0.03608 1.96159 A30 2.04389 -0.00126 0.00000 -0.00203 -0.00218 2.04171 D1 1.09980 -0.00214 0.00000 -0.02438 -0.02457 1.07523 D2 -1.83441 -0.00403 0.00000 -0.01707 -0.01701 -1.85143 D3 -3.00231 -0.00416 0.00000 -0.03827 -0.03869 -3.04100 D4 0.34667 -0.00605 0.00000 -0.03097 -0.03114 0.31553 D5 -0.16929 0.00143 0.00000 -0.01744 -0.01755 -0.18684 D6 -3.10350 -0.00046 0.00000 -0.01014 -0.01000 -3.11349 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.82808 0.01128 0.00000 0.02324 0.02308 0.85115 D9 -1.56628 0.01134 0.00000 0.03224 0.03192 -1.53436 D10 1.56628 -0.01134 0.00000 -0.03224 -0.03192 1.53436 D11 -0.74723 -0.00006 0.00000 -0.00900 -0.00884 -0.75608 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.82808 -0.01128 0.00000 -0.02324 -0.02308 -0.85115 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.74723 0.00006 0.00000 0.00900 0.00884 0.75608 D16 -1.09980 0.00214 0.00000 0.02437 0.02457 -1.07523 D17 3.00231 0.00416 0.00000 0.03827 0.03869 3.04100 D18 0.16929 -0.00143 0.00000 0.01744 0.01755 0.18684 D19 1.83441 0.00403 0.00000 0.01707 0.01701 1.85143 D20 -0.34667 0.00605 0.00000 0.03096 0.03114 -0.31553 D21 3.10350 0.00046 0.00000 0.01014 0.01000 3.11349 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.82808 -0.01128 0.00000 -0.02324 -0.02308 -0.85115 D24 1.56628 -0.01134 0.00000 -0.03225 -0.03192 1.53436 D25 -1.56628 0.01134 0.00000 0.03225 0.03192 -1.53436 D26 0.74723 0.00006 0.00000 0.00901 0.00884 0.75608 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.82808 0.01128 0.00000 0.02324 0.02308 0.85115 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.74723 -0.00006 0.00000 -0.00901 -0.00884 -0.75608 D31 1.09980 -0.00214 0.00000 -0.02437 -0.02457 1.07523 D32 -1.83441 -0.00403 0.00000 -0.01707 -0.01701 -1.85143 D33 -0.16929 0.00143 0.00000 -0.01744 -0.01755 -0.18684 D34 -3.10350 -0.00046 0.00000 -0.01014 -0.01000 -3.11349 D35 -3.00231 -0.00416 0.00000 -0.03827 -0.03869 -3.04100 D36 0.34667 -0.00605 0.00000 -0.03096 -0.03114 0.31553 D37 -1.09980 0.00214 0.00000 0.02438 0.02457 -1.07523 D38 0.16929 -0.00143 0.00000 0.01744 0.01755 0.18684 D39 3.00231 0.00416 0.00000 0.03827 0.03869 3.04100 D40 1.83441 0.00403 0.00000 0.01707 0.01701 1.85143 D41 3.10350 0.00046 0.00000 0.01014 0.01000 3.11349 D42 -0.34667 0.00605 0.00000 0.03097 0.03114 -0.31553 Item Value Threshold Converged? Maximum Force 0.028588 0.000450 NO RMS Force 0.009768 0.000300 NO Maximum Displacement 0.189539 0.001800 NO RMS Displacement 0.065544 0.001200 NO Predicted change in Energy=-2.119732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793097 -0.194620 0.276482 2 6 0 -1.243329 0.432470 -0.844488 3 6 0 -0.407905 -0.202498 -1.766953 4 6 0 0.407905 0.202498 1.766953 5 6 0 1.243329 -0.432470 0.844488 6 6 0 1.793097 0.194620 -0.276482 7 1 0 -2.487093 0.441171 0.804070 8 1 0 -1.311134 1.504751 -0.894585 9 1 0 1.311134 -1.504751 0.894585 10 1 0 1.806482 1.242286 -0.522735 11 1 0 2.487093 -0.441171 -0.804070 12 1 0 -1.806482 -1.242286 0.522735 13 1 0 -0.172559 0.428007 -2.610330 14 1 0 -0.187870 -1.251492 -1.865041 15 1 0 0.187870 1.251492 1.865041 16 1 0 0.172559 -0.428007 2.610330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397161 0.000000 3 C 2.468693 1.397161 0.000000 4 C 2.687679 3.098239 3.649392 0.000000 5 C 3.098239 3.127974 3.098239 1.397161 0.000000 6 C 3.649392 3.098239 2.687679 2.468693 1.397161 7 H 1.078985 2.065131 3.368604 3.060248 3.831569 8 H 2.119327 1.075590 2.119327 3.425601 3.647256 9 H 3.425601 3.647256 3.425601 2.119327 1.075590 10 H 3.957324 3.171856 2.922155 2.877473 2.234110 11 H 4.421358 3.831569 3.060248 3.368604 2.065131 12 H 1.076302 2.234110 2.877473 2.922155 3.171856 13 H 3.368604 2.065131 1.078985 4.421358 3.831569 14 H 2.877473 2.234110 1.076302 3.957324 3.171856 15 H 2.922155 3.171856 3.957324 1.076302 2.234110 16 H 3.060248 3.831569 4.421358 1.078985 2.065131 6 7 8 9 10 6 C 0.000000 7 H 4.421358 0.000000 8 H 3.425601 2.323684 0.000000 9 H 2.119327 4.268645 4.374302 0.000000 10 H 1.076302 4.564754 3.150665 3.130556 0.000000 11 H 1.078985 5.301618 4.268645 2.323684 1.837500 12 H 3.957324 1.837500 3.130556 3.150665 4.507729 13 H 3.060248 4.124968 2.323684 4.268645 2.989600 14 H 2.922155 3.908412 3.130556 3.150665 3.463835 15 H 2.877473 2.989600 3.150665 3.130556 2.884695 16 H 3.368604 3.330434 4.268645 2.323684 3.908412 11 12 13 14 15 11 H 0.000000 12 H 4.564754 0.000000 13 H 3.330434 3.908412 0.000000 14 H 2.989600 2.884695 1.837500 0.000000 15 H 3.908412 3.463835 4.564754 4.507729 0.000000 16 H 4.124968 2.989600 5.301618 4.564754 1.837500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.343839 -1.234347 2 6 0 -0.649803 1.422607 0.000000 3 6 0 0.000000 1.343839 1.234347 4 6 0 0.000000 -1.343839 -1.234347 5 6 0 0.649803 -1.422607 0.000000 6 6 0 0.000000 -1.343839 1.234347 7 1 0 -0.667339 1.525649 -2.062484 8 1 0 -1.722766 1.347482 0.000000 9 1 0 1.722766 -1.347482 0.000000 10 1 0 -1.055608 -1.373037 1.442347 11 1 0 0.667339 -1.525649 2.062484 12 1 0 1.055608 1.373037 -1.442347 13 1 0 -0.667339 1.525649 2.062484 14 1 0 1.055608 1.373037 1.442347 15 1 0 -1.055608 -1.373037 -1.442347 16 1 0 0.667339 -1.525649 -2.062484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3380438 2.8344071 1.9502229 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5284221828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.561961054 A.U. after 12 cycles Convg = 0.3039D-08 -V/T = 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.013514830 0.035841847 0.003068976 2 6 0.014600058 -0.051514305 0.010095605 3 6 0.007984006 0.035873302 0.011228048 4 6 -0.007984006 -0.035873302 -0.011228048 5 6 -0.014600058 0.051514305 -0.010095605 6 6 -0.013514830 -0.035841847 -0.003068976 7 1 0.002324197 -0.008818027 0.009820035 8 1 -0.007667274 -0.002651425 -0.005187226 9 1 0.007667274 0.002651425 0.005187226 10 1 -0.002732375 -0.004053755 0.011055827 11 1 -0.002324197 0.008818027 -0.009820035 12 1 0.002732375 0.004053755 -0.011055827 13 1 0.009950913 -0.008861403 -0.001430895 14 1 -0.009243315 0.004121865 0.006610710 15 1 0.009243315 -0.004121865 -0.006610710 16 1 -0.009950913 0.008861403 0.001430895 ------------------------------------------------------------------- Cartesian Forces: Max 0.051514305 RMS 0.016666322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027558532 RMS 0.007982249 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 --- -0.00351 0.00490 0.01037 0.01826 0.02088 Eigenvalues --- 0.02112 0.02466 0.02466 0.02473 0.02668 Eigenvalues --- 0.03030 0.03161 0.03433 0.03686 0.06689 Eigenvalues --- 0.06706 0.10174 0.10285 0.10290 0.11196 Eigenvalues --- 0.11610 0.12020 0.13048 0.13383 0.15627 Eigenvalues --- 0.15657 0.17333 0.21591 0.36033 0.36033 Eigenvalues --- 0.36033 0.36048 0.36068 0.36068 0.36068 Eigenvalues --- 0.36088 0.36369 0.36379 0.41152 0.43218 Eigenvalues --- 0.45530 0.455301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D37 D16 D31 1 0.63799 0.63799 -0.11612 -0.11612 0.11612 D1 D18 D38 D5 D33 1 0.11612 -0.10890 -0.10890 0.10890 0.10890 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03933 -0.03933 0.00000 0.01826 2 R2 -0.65432 0.65432 0.00000 0.00490 3 R3 0.00171 -0.00171 0.00000 0.01037 4 R4 0.00141 -0.00141 -0.01850 -0.00351 5 R5 -0.03933 0.03933 -0.00265 0.02088 6 R6 0.00000 0.00000 0.00000 0.02112 7 R7 0.65432 -0.65432 0.00000 0.02466 8 R8 -0.00171 0.00171 0.00000 0.02466 9 R9 -0.00141 0.00141 0.00000 0.02473 10 R10 -0.03933 0.03933 0.00154 0.02668 11 R11 -0.00141 0.00141 0.00000 0.03030 12 R12 -0.00171 0.00171 -0.00683 0.03161 13 R13 0.03933 -0.03933 0.00000 0.03433 14 R14 0.00000 0.00000 0.00000 0.03686 15 R15 0.00141 -0.00141 0.00000 0.06689 16 R16 0.00171 -0.00171 0.01566 0.06706 17 A1 0.08185 -0.08185 0.00000 0.10174 18 A2 0.00140 -0.00140 0.00000 0.10285 19 A3 -0.00472 0.00472 0.00427 0.10290 20 A4 -0.01995 0.01995 0.00000 0.11196 21 A5 -0.00170 0.00170 0.00000 0.11610 22 A6 -0.01220 0.01220 0.00000 0.12020 23 A7 0.00000 0.00000 -0.01316 0.13048 24 A8 0.00192 -0.00192 0.00000 0.13383 25 A9 -0.00192 0.00192 0.00000 0.15627 26 A10 -0.08185 0.08185 0.00000 0.15657 27 A11 -0.00140 0.00140 0.00000 0.17333 28 A12 0.00472 -0.00472 0.02215 0.21591 29 A13 0.01995 -0.01995 0.00000 0.36033 30 A14 0.00170 -0.00170 0.00000 0.36033 31 A15 0.01220 -0.01220 0.00000 0.36033 32 A16 -0.08185 0.08185 -0.00526 0.36048 33 A17 0.00170 -0.00170 0.00000 0.36068 34 A18 0.01995 -0.01995 0.00000 0.36068 35 A19 0.00472 -0.00472 0.00000 0.36068 36 A20 -0.00140 0.00140 -0.00473 0.36088 37 A21 0.01220 -0.01220 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00231 0.36379 39 A23 -0.00192 0.00192 -0.00455 0.41152 40 A24 0.00192 -0.00192 0.00000 0.43218 41 A25 0.08185 -0.08185 0.00000 0.45530 42 A26 -0.00170 0.00170 0.00000 0.45530 43 A27 -0.01995 0.01995 0.000001000.00000 44 A28 -0.00472 0.00472 0.000001000.00000 45 A29 0.00140 -0.00140 0.000001000.00000 46 A30 -0.01220 0.01220 0.000001000.00000 47 D1 0.07420 -0.07420 0.000001000.00000 48 D2 0.07442 -0.07442 0.000001000.00000 49 D3 0.05303 -0.05303 0.000001000.00000 50 D4 0.05325 -0.05325 0.000001000.00000 51 D5 -0.01391 0.01391 0.000001000.00000 52 D6 -0.01369 0.01369 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03608 -0.03608 0.000001000.00000 55 D9 0.08160 -0.08160 0.000001000.00000 56 D10 -0.08160 0.08160 0.000001000.00000 57 D11 -0.04552 0.04552 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03608 0.03608 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04552 -0.04552 0.000001000.00000 62 D16 0.07420 -0.07420 0.000001000.00000 63 D17 0.05303 -0.05303 0.000001000.00000 64 D18 -0.01391 0.01391 0.000001000.00000 65 D19 0.07442 -0.07442 0.000001000.00000 66 D20 0.05325 -0.05325 0.000001000.00000 67 D21 -0.01369 0.01369 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03608 -0.03608 0.000001000.00000 70 D24 0.08160 -0.08160 0.000001000.00000 71 D25 -0.08160 0.08160 0.000001000.00000 72 D26 -0.04552 0.04552 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03608 0.03608 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04552 -0.04552 0.000001000.00000 77 D31 -0.07420 0.07420 0.000001000.00000 78 D32 -0.07442 0.07442 0.000001000.00000 79 D33 0.01391 -0.01391 0.000001000.00000 80 D34 0.01369 -0.01369 0.000001000.00000 81 D35 -0.05303 0.05303 0.000001000.00000 82 D36 -0.05325 0.05325 0.000001000.00000 83 D37 -0.07420 0.07420 0.000001000.00000 84 D38 0.01391 -0.01391 0.000001000.00000 85 D39 -0.05303 0.05303 0.000001000.00000 86 D40 -0.07442 0.07442 0.000001000.00000 87 D41 0.01369 -0.01369 0.000001000.00000 88 D42 -0.05325 0.05325 0.000001000.00000 RFO step: Lambda0=1.825511635D-02 Lambda=-2.39666121D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.05696195 RMS(Int)= 0.00126590 Iteration 2 RMS(Cart)= 0.00211338 RMS(Int)= 0.00030565 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00030565 ClnCor: largest displacement from symmetrization is 8.35D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64025 -0.00476 0.00000 -0.00588 -0.00645 2.63380 R2 6.89635 -0.02756 0.00000 -0.20590 -0.20544 6.69091 R3 2.03899 -0.00189 0.00000 -0.00334 -0.00334 2.03565 R4 2.03392 -0.00651 0.00000 -0.00099 -0.00099 2.03293 R5 2.64025 -0.00476 0.00000 -0.00588 -0.00645 2.63380 R6 2.03257 -0.00192 0.00000 0.00155 0.00155 2.03412 R7 6.89635 -0.02756 0.00000 -0.20591 -0.20544 6.69091 R8 2.03899 -0.00189 0.00000 -0.00334 -0.00334 2.03565 R9 2.03392 -0.00651 0.00000 -0.00099 -0.00099 2.03293 R10 2.64025 -0.00476 0.00000 -0.00588 -0.00645 2.63380 R11 2.03392 -0.00651 0.00000 -0.00099 -0.00099 2.03293 R12 2.03899 -0.00189 0.00000 -0.00334 -0.00334 2.03565 R13 2.64025 -0.00476 0.00000 -0.00588 -0.00645 2.63380 R14 2.03257 -0.00192 0.00000 0.00155 0.00155 2.03412 R15 2.03392 -0.00651 0.00000 -0.00099 -0.00099 2.03293 R16 2.03899 -0.00189 0.00000 -0.00334 -0.00334 2.03565 A1 0.98109 -0.00861 0.00000 -0.01492 -0.01569 0.96540 A2 1.96159 0.01305 0.00000 0.01760 0.01797 1.97956 A3 2.24638 -0.01147 0.00000 -0.02050 -0.02060 2.22577 A4 2.26959 0.00532 0.00000 0.01432 0.01451 2.28410 A5 1.72208 -0.00285 0.00000 -0.00388 -0.00383 1.71825 A6 2.04171 -0.00086 0.00000 0.00140 0.00121 2.04292 A7 2.16643 0.02103 0.00000 0.00654 0.00582 2.17225 A8 2.04881 -0.01028 0.00000 -0.00440 -0.00410 2.04471 A9 2.04881 -0.01028 0.00000 -0.00440 -0.00410 2.04471 A10 0.98109 -0.00861 0.00000 -0.01492 -0.01569 0.96540 A11 1.96159 0.01305 0.00000 0.01760 0.01797 1.97956 A12 2.24638 -0.01147 0.00000 -0.02050 -0.02060 2.22577 A13 2.26959 0.00532 0.00000 0.01432 0.01451 2.28410 A14 1.72208 -0.00285 0.00000 -0.00388 -0.00383 1.71825 A15 2.04171 -0.00086 0.00000 0.00140 0.00121 2.04292 A16 0.98109 -0.00861 0.00000 -0.01492 -0.01569 0.96540 A17 1.72208 -0.00285 0.00000 -0.00388 -0.00383 1.71825 A18 2.26959 0.00532 0.00000 0.01432 0.01451 2.28410 A19 2.24638 -0.01147 0.00000 -0.02050 -0.02060 2.22577 A20 1.96159 0.01305 0.00000 0.01760 0.01797 1.97956 A21 2.04171 -0.00086 0.00000 0.00140 0.00121 2.04292 A22 2.16643 0.02103 0.00000 0.00654 0.00582 2.17225 A23 2.04881 -0.01028 0.00000 -0.00440 -0.00410 2.04471 A24 2.04881 -0.01028 0.00000 -0.00440 -0.00410 2.04471 A25 0.98109 -0.00861 0.00000 -0.01492 -0.01569 0.96540 A26 1.72208 -0.00285 0.00000 -0.00388 -0.00383 1.71825 A27 2.26959 0.00532 0.00000 0.01432 0.01451 2.28410 A28 2.24638 -0.01147 0.00000 -0.02050 -0.02060 2.22577 A29 1.96159 0.01305 0.00000 0.01760 0.01797 1.97956 A30 2.04171 -0.00086 0.00000 0.00140 0.00121 2.04292 D1 1.07523 -0.00272 0.00000 -0.03225 -0.03256 1.04267 D2 -1.85143 -0.00375 0.00000 -0.01914 -0.01919 -1.87062 D3 -3.04100 -0.00360 0.00000 -0.02497 -0.02534 -3.06635 D4 0.31553 -0.00463 0.00000 -0.01186 -0.01198 0.30355 D5 -0.18684 -0.00006 0.00000 -0.02994 -0.03000 -0.21684 D6 -3.11349 -0.00109 0.00000 -0.01683 -0.01663 -3.13012 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.85115 0.00902 0.00000 0.01723 0.01714 0.86829 D9 -1.53436 0.00854 0.00000 0.00425 0.00394 -1.53042 D10 1.53436 -0.00854 0.00000 -0.00425 -0.00394 1.53042 D11 -0.75608 0.00048 0.00000 0.01298 0.01320 -0.74288 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.85115 -0.00902 0.00000 -0.01723 -0.01714 -0.86829 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.75608 -0.00048 0.00000 -0.01298 -0.01320 0.74288 D16 -1.07523 0.00272 0.00000 0.03225 0.03256 -1.04267 D17 3.04100 0.00360 0.00000 0.02497 0.02534 3.06635 D18 0.18684 0.00006 0.00000 0.02994 0.03000 0.21684 D19 1.85143 0.00375 0.00000 0.01914 0.01919 1.87062 D20 -0.31553 0.00463 0.00000 0.01186 0.01198 -0.30355 D21 3.11349 0.00109 0.00000 0.01683 0.01663 3.13012 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.85115 -0.00902 0.00000 -0.01723 -0.01714 -0.86829 D24 1.53436 -0.00854 0.00000 -0.00426 -0.00394 1.53042 D25 -1.53436 0.00854 0.00000 0.00426 0.00394 -1.53042 D26 0.75608 -0.00048 0.00000 -0.01298 -0.01320 0.74288 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.85115 0.00902 0.00000 0.01723 0.01714 0.86829 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.75608 0.00048 0.00000 0.01298 0.01320 -0.74288 D31 1.07523 -0.00272 0.00000 -0.03225 -0.03256 1.04267 D32 -1.85143 -0.00375 0.00000 -0.01914 -0.01919 -1.87062 D33 -0.18684 -0.00006 0.00000 -0.02994 -0.03000 -0.21684 D34 -3.11349 -0.00109 0.00000 -0.01683 -0.01663 -3.13012 D35 -3.04100 -0.00360 0.00000 -0.02497 -0.02534 -3.06635 D36 0.31553 -0.00463 0.00000 -0.01186 -0.01198 0.30355 D37 -1.07523 0.00272 0.00000 0.03225 0.03256 -1.04267 D38 0.18684 0.00006 0.00000 0.02994 0.03000 0.21684 D39 3.04100 0.00360 0.00000 0.02497 0.02534 3.06635 D40 1.85143 0.00375 0.00000 0.01914 0.01919 1.87062 D41 3.11349 0.00109 0.00000 0.01683 0.01663 3.13012 D42 -0.31553 0.00463 0.00000 0.01186 0.01198 -0.30355 Item Value Threshold Converged? Maximum Force 0.027559 0.000450 NO RMS Force 0.007982 0.000300 NO Maximum Displacement 0.145217 0.001800 NO RMS Displacement 0.058876 0.001200 NO Predicted change in Energy=-1.656195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731842 -0.185940 0.316617 2 6 0 -1.193487 0.432007 -0.810700 3 6 0 -0.347908 -0.193811 -1.724962 4 6 0 0.347908 0.193811 1.724962 5 6 0 1.193487 -0.432007 0.810700 6 6 0 1.731842 0.185940 -0.316617 7 1 0 -2.420167 0.439530 0.860122 8 1 0 -1.270952 1.504133 -0.867345 9 1 0 1.270952 -1.504133 0.867345 10 1 0 1.738349 1.236570 -0.547774 11 1 0 2.420167 -0.439530 -0.860122 12 1 0 -1.738349 -1.236570 0.547774 13 1 0 -0.095714 0.426310 -2.568911 14 1 0 -0.139360 -1.245664 -1.811055 15 1 0 0.139360 1.245664 1.811055 16 1 0 0.095714 -0.426310 2.568911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393746 0.000000 3 C 2.466451 1.393746 0.000000 4 C 2.540277 2.976948 3.540676 0.000000 5 C 2.976948 3.012160 2.976948 1.393746 0.000000 6 C 3.540676 2.976948 2.540277 2.466451 1.393746 7 H 1.077219 2.072787 3.373135 2.910424 3.717595 8 H 2.114363 1.076412 2.114363 3.325313 3.554987 9 H 3.325313 3.554987 3.325313 2.114363 1.076412 10 H 3.848758 3.051576 2.790024 2.861120 2.219567 11 H 4.322985 3.717595 2.910424 3.373135 2.072787 12 H 1.075779 2.219567 2.861120 2.790024 3.051576 13 H 3.373135 2.072787 1.077219 4.322985 3.717595 14 H 2.861120 2.219567 1.075779 3.848758 3.051576 15 H 2.790024 3.051576 3.848758 1.075779 2.219567 16 H 2.910424 3.717595 4.322985 1.077219 2.072787 6 7 8 9 10 6 C 0.000000 7 H 4.322985 0.000000 8 H 3.325313 2.331998 0.000000 9 H 2.114363 4.171599 4.303497 0.000000 10 H 1.075779 4.462141 3.038027 3.119691 0.000000 11 H 1.077219 5.211604 4.171599 2.331998 1.836232 12 H 3.848758 1.836232 3.119691 3.038027 4.405007 13 H 2.910424 4.142647 2.331998 4.171599 2.846981 14 H 2.790024 3.895786 3.119691 3.038027 3.359042 15 H 2.861120 2.846981 3.038027 3.119691 2.849724 16 H 3.373135 3.162165 4.171599 2.331998 3.895786 11 12 13 14 15 11 H 0.000000 12 H 4.462141 0.000000 13 H 3.162165 3.895786 0.000000 14 H 2.846981 2.849724 1.836232 0.000000 15 H 3.895786 3.359042 4.462141 4.405007 0.000000 16 H 4.142647 2.846981 5.211604 4.462141 1.836232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.270139 -1.233226 2 6 0 -0.642841 1.361995 0.000000 3 6 0 0.000000 1.270139 1.233226 4 6 0 0.000000 -1.270139 -1.233226 5 6 0 0.642841 -1.361995 0.000000 6 6 0 0.000000 -1.270139 1.233226 7 1 0 -0.655384 1.438852 -2.071324 8 1 0 -1.717262 1.296547 0.000000 9 1 0 1.717262 -1.296547 0.000000 10 1 0 -1.058019 -1.304372 1.424862 11 1 0 0.655384 -1.438852 2.071324 12 1 0 1.058019 1.304372 -1.424862 13 1 0 -0.655384 1.438852 2.071324 14 1 0 1.058019 1.304372 1.424862 15 1 0 -1.058019 -1.304372 -1.424862 16 1 0 0.655384 -1.438852 -2.071324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3564781 3.1070375 2.0745274 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2415814327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.578059916 A.U. after 10 cycles Convg = 0.2019D-08 -V/T = 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.016762274 0.031001596 0.003916262 2 6 0.008591900 -0.042382447 0.005987624 3 6 0.009956325 0.031040303 0.013956398 4 6 -0.009956325 -0.031040303 -0.013956398 5 6 -0.008591900 0.042382447 -0.005987624 6 6 -0.016762274 -0.031001596 -0.003916262 7 1 0.001307185 -0.007648400 0.008482889 8 1 -0.007016784 -0.002681850 -0.004746158 9 1 0.007016784 0.002681850 0.004746158 10 1 -0.001086524 -0.003593175 0.010038094 11 1 -0.001307185 0.007648400 -0.008482889 12 1 0.001086524 0.003593175 -0.010038094 13 1 0.008336407 -0.007688378 -0.001886619 14 1 -0.008909099 0.003650024 0.004707448 15 1 0.008909099 -0.003650024 -0.004707448 16 1 -0.008336407 0.007688378 0.001886619 ------------------------------------------------------------------- Cartesian Forces: Max 0.042382447 RMS 0.014424746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024595983 RMS 0.006831959 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00319 0.00503 0.00996 0.01781 0.02086 Eigenvalues --- 0.02116 0.02405 0.02409 0.02411 0.02836 Eigenvalues --- 0.02982 0.03088 0.03376 0.03608 0.06690 Eigenvalues --- 0.06901 0.10164 0.10282 0.10404 0.11344 Eigenvalues --- 0.11717 0.12163 0.13105 0.13502 0.15596 Eigenvalues --- 0.15621 0.17425 0.21627 0.36033 0.36033 Eigenvalues --- 0.36033 0.36054 0.36068 0.36068 0.36068 Eigenvalues --- 0.36116 0.36369 0.36385 0.40878 0.43148 Eigenvalues --- 0.45530 0.455301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D5 D18 D33 1 0.55286 0.55286 0.19246 -0.19246 0.19246 D38 D31 D1 D37 D16 1 -0.19246 0.15494 0.15494 -0.15494 -0.15494 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03886 -0.03886 0.00000 0.01781 2 R2 -0.65536 0.65536 0.00000 0.00503 3 R3 0.00171 -0.00171 0.00000 0.00996 4 R4 0.00141 -0.00141 -0.01643 0.00319 5 R5 -0.03886 0.03886 -0.00173 0.02086 6 R6 0.00000 0.00000 0.00000 0.02116 7 R7 0.65536 -0.65536 0.00000 0.02405 8 R8 -0.00171 0.00171 0.00000 0.02409 9 R9 -0.00141 0.00141 0.00000 0.02411 10 R10 -0.03886 0.03886 -0.00390 0.02836 11 R11 -0.00141 0.00141 0.00000 0.02982 12 R12 -0.00171 0.00171 -0.00499 0.03088 13 R13 0.03886 -0.03886 0.00000 0.03376 14 R14 0.00000 0.00000 0.00000 0.03608 15 R15 0.00141 -0.00141 0.00000 0.06690 16 R16 0.00171 -0.00171 -0.01396 0.06901 17 A1 0.07960 -0.07960 0.00000 0.10164 18 A2 0.00154 -0.00154 0.00000 0.10282 19 A3 -0.00458 0.00458 0.00289 0.10404 20 A4 -0.01958 0.01958 0.00000 0.11344 21 A5 0.00002 -0.00002 0.00000 0.11717 22 A6 -0.01257 0.01257 0.00000 0.12163 23 A7 0.00000 0.00000 -0.01123 0.13105 24 A8 0.00231 -0.00231 0.00000 0.13502 25 A9 -0.00231 0.00231 0.00000 0.15596 26 A10 -0.07960 0.07960 0.00000 0.15621 27 A11 -0.00154 0.00154 0.00000 0.17425 28 A12 0.00458 -0.00458 0.01820 0.21627 29 A13 0.01958 -0.01958 0.00000 0.36033 30 A14 -0.00002 0.00002 0.00000 0.36033 31 A15 0.01257 -0.01257 0.00000 0.36033 32 A16 -0.07960 0.07960 -0.00533 0.36054 33 A17 -0.00002 0.00002 0.00000 0.36068 34 A18 0.01958 -0.01958 0.00000 0.36068 35 A19 0.00458 -0.00458 0.00000 0.36068 36 A20 -0.00154 0.00154 0.00262 0.36116 37 A21 0.01257 -0.01257 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00211 0.36385 39 A23 -0.00231 0.00231 -0.00366 0.40878 40 A24 0.00231 -0.00231 0.00000 0.43148 41 A25 0.07960 -0.07960 0.00000 0.45530 42 A26 0.00002 -0.00002 0.00000 0.45530 43 A27 -0.01958 0.01958 0.000001000.00000 44 A28 -0.00458 0.00458 0.000001000.00000 45 A29 0.00154 -0.00154 0.000001000.00000 46 A30 -0.01257 0.01257 0.000001000.00000 47 D1 0.07346 -0.07346 0.000001000.00000 48 D2 0.07374 -0.07374 0.000001000.00000 49 D3 0.05270 -0.05270 0.000001000.00000 50 D4 0.05298 -0.05298 0.000001000.00000 51 D5 -0.01299 0.01299 0.000001000.00000 52 D6 -0.01272 0.01272 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03702 -0.03702 0.000001000.00000 55 D9 0.08186 -0.08186 0.000001000.00000 56 D10 -0.08186 0.08186 0.000001000.00000 57 D11 -0.04485 0.04485 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03702 0.03702 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04485 -0.04485 0.000001000.00000 62 D16 0.07346 -0.07346 0.000001000.00000 63 D17 0.05270 -0.05270 0.000001000.00000 64 D18 -0.01299 0.01299 0.000001000.00000 65 D19 0.07374 -0.07374 0.000001000.00000 66 D20 0.05298 -0.05298 0.000001000.00000 67 D21 -0.01272 0.01272 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03702 -0.03702 0.000001000.00000 70 D24 0.08186 -0.08186 0.000001000.00000 71 D25 -0.08186 0.08186 0.000001000.00000 72 D26 -0.04485 0.04485 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03702 0.03702 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04485 -0.04485 0.000001000.00000 77 D31 -0.07346 0.07346 0.000001000.00000 78 D32 -0.07374 0.07374 0.000001000.00000 79 D33 0.01299 -0.01299 0.000001000.00000 80 D34 0.01272 -0.01272 0.000001000.00000 81 D35 -0.05270 0.05270 0.000001000.00000 82 D36 -0.05298 0.05298 0.000001000.00000 83 D37 -0.07346 0.07346 0.000001000.00000 84 D38 0.01299 -0.01299 0.000001000.00000 85 D39 -0.05270 0.05270 0.000001000.00000 86 D40 -0.07374 0.07374 0.000001000.00000 87 D41 0.01272 -0.01272 0.000001000.00000 88 D42 -0.05298 0.05298 0.000001000.00000 RFO step: Lambda0=1.781467559D-02 Lambda=-1.82207682D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.05445886 RMS(Int)= 0.00108707 Iteration 2 RMS(Cart)= 0.00158334 RMS(Int)= 0.00033387 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00033387 ClnCor: largest displacement from symmetrization is 3.60D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63380 -0.00364 0.00000 -0.00422 -0.00486 2.62893 R2 6.69091 -0.02460 0.00000 -0.20385 -0.20333 6.48758 R3 2.03565 -0.00100 0.00000 -0.00151 -0.00151 2.03414 R4 2.03293 -0.00567 0.00000 -0.00196 -0.00196 2.03097 R5 2.63380 -0.00364 0.00000 -0.00422 -0.00486 2.62893 R6 2.03412 -0.00192 0.00000 0.00049 0.00049 2.03461 R7 6.69091 -0.02460 0.00000 -0.20385 -0.20333 6.48758 R8 2.03565 -0.00100 0.00000 -0.00151 -0.00151 2.03414 R9 2.03293 -0.00567 0.00000 -0.00196 -0.00196 2.03097 R10 2.63380 -0.00364 0.00000 -0.00422 -0.00486 2.62893 R11 2.03293 -0.00567 0.00000 -0.00196 -0.00196 2.03097 R12 2.03565 -0.00100 0.00000 -0.00151 -0.00151 2.03414 R13 2.63380 -0.00364 0.00000 -0.00422 -0.00486 2.62893 R14 2.03412 -0.00192 0.00000 0.00049 0.00049 2.03461 R15 2.03293 -0.00567 0.00000 -0.00196 -0.00196 2.03097 R16 2.03565 -0.00100 0.00000 -0.00151 -0.00151 2.03414 A1 0.96540 -0.00711 0.00000 -0.00821 -0.00900 0.95639 A2 1.97956 0.01129 0.00000 0.01949 0.01978 1.99934 A3 2.22577 -0.00986 0.00000 -0.02358 -0.02372 2.20206 A4 2.28410 0.00551 0.00000 0.02361 0.02373 2.30783 A5 1.71825 -0.00278 0.00000 -0.00469 -0.00462 1.71363 A6 2.04292 -0.00105 0.00000 -0.00216 -0.00249 2.04043 A7 2.17225 0.01634 0.00000 0.00363 0.00272 2.17497 A8 2.04471 -0.00804 0.00000 -0.00417 -0.00388 2.04083 A9 2.04471 -0.00804 0.00000 -0.00417 -0.00388 2.04083 A10 0.96540 -0.00711 0.00000 -0.00821 -0.00900 0.95639 A11 1.97956 0.01129 0.00000 0.01949 0.01978 1.99934 A12 2.22577 -0.00986 0.00000 -0.02358 -0.02372 2.20206 A13 2.28410 0.00551 0.00000 0.02361 0.02373 2.30783 A14 1.71825 -0.00278 0.00000 -0.00469 -0.00462 1.71363 A15 2.04292 -0.00105 0.00000 -0.00216 -0.00249 2.04043 A16 0.96540 -0.00711 0.00000 -0.00821 -0.00900 0.95639 A17 1.71825 -0.00278 0.00000 -0.00469 -0.00462 1.71363 A18 2.28410 0.00551 0.00000 0.02361 0.02373 2.30783 A19 2.22577 -0.00986 0.00000 -0.02358 -0.02372 2.20206 A20 1.97956 0.01129 0.00000 0.01949 0.01978 1.99934 A21 2.04292 -0.00105 0.00000 -0.00216 -0.00249 2.04043 A22 2.17225 0.01634 0.00000 0.00363 0.00272 2.17497 A23 2.04471 -0.00804 0.00000 -0.00417 -0.00388 2.04083 A24 2.04471 -0.00804 0.00000 -0.00417 -0.00388 2.04083 A25 0.96540 -0.00711 0.00000 -0.00821 -0.00900 0.95639 A26 1.71825 -0.00278 0.00000 -0.00469 -0.00462 1.71363 A27 2.28410 0.00551 0.00000 0.02361 0.02373 2.30783 A28 2.22577 -0.00986 0.00000 -0.02358 -0.02372 2.20206 A29 1.97956 0.01129 0.00000 0.01949 0.01978 1.99934 A30 2.04292 -0.00105 0.00000 -0.00216 -0.00249 2.04043 D1 1.04267 -0.00362 0.00000 -0.04859 -0.04899 0.99368 D2 -1.87062 -0.00368 0.00000 -0.02335 -0.02348 -1.89410 D3 -3.06635 -0.00339 0.00000 -0.03082 -0.03120 -3.09755 D4 0.30355 -0.00344 0.00000 -0.00558 -0.00569 0.29786 D5 -0.21684 -0.00148 0.00000 -0.05563 -0.05564 -0.27248 D6 -3.13012 -0.00153 0.00000 -0.03039 -0.03013 3.12293 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.86829 0.00764 0.00000 0.02324 0.02324 0.89153 D9 -1.53042 0.00709 0.00000 0.00638 0.00610 -1.52433 D10 1.53042 -0.00709 0.00000 -0.00638 -0.00610 1.52433 D11 -0.74288 0.00055 0.00000 0.01687 0.01714 -0.72573 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.86829 -0.00764 0.00000 -0.02324 -0.02324 -0.89153 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.74288 -0.00055 0.00000 -0.01687 -0.01714 0.72573 D16 -1.04267 0.00362 0.00000 0.04859 0.04899 -0.99368 D17 3.06635 0.00339 0.00000 0.03082 0.03120 3.09755 D18 0.21684 0.00148 0.00000 0.05563 0.05564 0.27248 D19 1.87062 0.00368 0.00000 0.02335 0.02348 1.89410 D20 -0.30355 0.00344 0.00000 0.00558 0.00569 -0.29786 D21 3.13012 0.00153 0.00000 0.03039 0.03013 -3.12293 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.86829 -0.00764 0.00000 -0.02324 -0.02324 -0.89153 D24 1.53042 -0.00709 0.00000 -0.00637 -0.00610 1.52433 D25 -1.53042 0.00709 0.00000 0.00637 0.00610 -1.52433 D26 0.74288 -0.00055 0.00000 -0.01687 -0.01714 0.72573 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.86829 0.00764 0.00000 0.02324 0.02324 0.89153 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.74288 0.00055 0.00000 0.01687 0.01714 -0.72573 D31 1.04267 -0.00362 0.00000 -0.04859 -0.04899 0.99368 D32 -1.87062 -0.00368 0.00000 -0.02335 -0.02348 -1.89410 D33 -0.21684 -0.00148 0.00000 -0.05563 -0.05564 -0.27248 D34 -3.13012 -0.00153 0.00000 -0.03039 -0.03013 3.12293 D35 -3.06635 -0.00339 0.00000 -0.03082 -0.03120 -3.09755 D36 0.30355 -0.00344 0.00000 -0.00558 -0.00569 0.29786 D37 -1.04267 0.00362 0.00000 0.04859 0.04899 -0.99368 D38 0.21684 0.00148 0.00000 0.05563 0.05564 0.27248 D39 3.06635 0.00339 0.00000 0.03082 0.03120 3.09755 D40 1.87062 0.00368 0.00000 0.02335 0.02348 1.89410 D41 3.13012 0.00153 0.00000 0.03039 0.03013 -3.12293 D42 -0.30355 0.00344 0.00000 0.00558 0.00569 -0.29786 Item Value Threshold Converged? Maximum Force 0.024596 0.000450 NO RMS Force 0.006832 0.000300 NO Maximum Displacement 0.141774 0.001800 NO RMS Displacement 0.055788 0.001200 NO Predicted change in Energy=-1.538874D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670085 -0.173367 0.356746 2 6 0 -1.152254 0.433877 -0.782756 3 6 0 -0.287717 -0.181229 -1.682523 4 6 0 0.287717 0.181229 1.682523 5 6 0 1.152254 -0.433877 0.782756 6 6 0 1.670085 0.173367 -0.356746 7 1 0 -2.357631 0.437562 0.915965 8 1 0 -1.244871 1.504466 -0.849666 9 1 0 1.244871 -1.504466 0.849666 10 1 0 1.672742 1.227064 -0.568379 11 1 0 2.357631 -0.437562 -0.915965 12 1 0 -1.672742 -1.227064 0.568379 13 1 0 -0.020690 0.424271 -2.531491 14 1 0 -0.095889 -1.236032 -1.757793 15 1 0 0.095889 1.236032 1.757793 16 1 0 0.020690 -0.424271 2.531491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391172 0.000000 3 C 2.463660 1.391172 0.000000 4 C 2.390901 2.866173 3.433079 0.000000 5 C 2.866173 2.917976 2.866173 1.391172 0.000000 6 C 3.433079 2.866173 2.390901 2.463660 1.391172 7 H 1.076420 2.082931 3.379288 2.766077 3.618901 8 H 2.109825 1.076668 2.109825 3.242185 3.488293 9 H 3.242185 3.488293 3.242185 2.109825 1.076668 10 H 3.740528 2.942057 2.658571 2.842292 2.203452 11 H 4.232268 3.618901 2.766077 3.379288 2.082931 12 H 1.074743 2.203452 2.842292 2.658571 2.942057 13 H 3.379288 2.082931 1.076420 4.232268 3.618901 14 H 2.842292 2.203452 1.074743 3.740528 2.942057 15 H 2.658571 2.942057 3.740528 1.074743 2.203452 16 H 2.766077 3.618901 4.232268 1.076420 2.082931 6 7 8 9 10 6 C 0.000000 7 H 4.232268 0.000000 8 H 3.242185 2.343923 0.000000 9 H 2.109825 4.093152 4.259134 0.000000 10 H 1.074743 4.366978 2.944238 3.107279 0.000000 11 H 1.076420 5.133762 4.093152 2.343923 1.833267 12 H 3.740528 1.833267 3.107279 2.944238 4.302002 13 H 2.766077 4.164904 2.343923 4.093152 2.714036 14 H 2.658571 3.881414 3.107279 2.944238 3.257238 15 H 2.842292 2.714036 2.944238 3.107279 2.810270 16 H 3.379288 3.001514 4.093152 2.343923 3.881414 11 12 13 14 15 11 H 0.000000 12 H 4.366978 0.000000 13 H 3.001514 3.881414 0.000000 14 H 2.714036 2.810270 1.833267 0.000000 15 H 3.881414 3.257238 4.366978 4.302002 0.000000 16 H 4.164904 2.714036 5.133762 4.366978 1.833267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.195451 -1.231830 2 6 0 -0.635676 1.313226 0.000000 3 6 0 0.000000 1.195451 1.231830 4 6 0 0.000000 -1.195451 -1.231830 5 6 0 0.635676 -1.313226 0.000000 6 6 0 0.000000 -1.195451 1.231830 7 1 0 -0.639360 1.357752 -2.082452 8 1 0 -1.711368 1.267389 0.000000 9 1 0 1.711368 -1.267389 0.000000 10 1 0 -1.059882 -1.236548 1.405135 11 1 0 0.639360 -1.357752 2.082452 12 1 0 1.059882 1.236548 -1.405135 13 1 0 -0.639360 1.357752 2.082452 14 1 0 1.059882 1.236548 1.405135 15 1 0 -1.059882 -1.236548 -1.405135 16 1 0 0.639360 -1.357752 -2.082452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797548 3.4009879 2.1995767 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0079958369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.592838279 A.U. after 10 cycles Convg = 0.3334D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.017764046 0.025760210 0.003603409 2 6 0.002646696 -0.032606982 0.001919836 3 6 0.010017929 0.025804265 0.015030480 4 6 -0.010017929 -0.025804265 -0.015030480 5 6 -0.002646696 0.032606982 -0.001919836 6 6 -0.017764046 -0.025760210 -0.003603409 7 1 0.000693307 -0.006529625 0.006620620 8 1 -0.006229912 -0.002282783 -0.004214296 9 1 0.006229912 0.002282783 0.004214296 10 1 0.000526369 -0.002630259 0.008774208 11 1 -0.000693307 0.006529625 -0.006620620 12 1 -0.000526369 0.002630259 -0.008774208 13 1 0.006383226 -0.006561986 -0.001773149 14 1 -0.008335826 0.002674674 0.002746302 15 1 0.008335826 -0.002674674 -0.002746302 16 1 -0.006383226 0.006561986 0.001773149 ------------------------------------------------------------------- Cartesian Forces: Max 0.032606982 RMS 0.012010795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019111444 RMS 0.005262180 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 --- 0.00515 0.00653 0.00951 0.01733 0.02106 Eigenvalues --- 0.02123 0.02339 0.02345 0.02351 0.02932 Eigenvalues --- 0.02947 0.03236 0.03348 0.03554 0.06661 Eigenvalues --- 0.07005 0.10049 0.10222 0.10463 0.11428 Eigenvalues --- 0.11962 0.12250 0.13134 0.13628 0.15523 Eigenvalues --- 0.15539 0.17552 0.22361 0.36033 0.36033 Eigenvalues --- 0.36033 0.36060 0.36068 0.36068 0.36068 Eigenvalues --- 0.36116 0.36369 0.36386 0.40655 0.43124 Eigenvalues --- 0.45530 0.455301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D24 D10 D25 1 0.24495 0.24495 0.22646 0.22646 0.22646 D9 D30 D11 D26 D15 1 0.22646 0.22455 0.22455 0.22455 0.22455 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03812 -0.03812 0.00000 0.01733 2 R2 -0.65672 0.65672 -0.01273 0.00653 3 R3 0.00171 -0.00171 0.00000 0.00951 4 R4 0.00141 -0.00141 0.00000 0.00515 5 R5 -0.03812 0.03812 -0.00060 0.02106 6 R6 0.00000 0.00000 0.00000 0.02123 7 R7 0.65672 -0.65672 0.00000 0.02339 8 R8 -0.00171 0.00171 0.00000 0.02345 9 R9 -0.00141 0.00141 0.00000 0.02351 10 R10 -0.03812 0.03812 0.00000 0.02932 11 R11 -0.00141 0.00141 -0.00534 0.02947 12 R12 -0.00171 0.00171 -0.00155 0.03236 13 R13 0.03812 -0.03812 0.00000 0.03348 14 R14 0.00000 0.00000 0.00000 0.03554 15 R15 0.00141 -0.00141 0.00000 0.06661 16 R16 0.00171 -0.00171 -0.01114 0.07005 17 A1 0.07729 -0.07729 0.00000 0.10049 18 A2 0.00145 -0.00145 0.00000 0.10222 19 A3 -0.00519 0.00519 0.00228 0.10463 20 A4 -0.01877 0.01877 0.00000 0.11428 21 A5 0.00168 -0.00168 0.00000 0.11962 22 A6 -0.01304 0.01304 0.00000 0.12250 23 A7 0.00000 0.00000 -0.00900 0.13134 24 A8 0.00327 -0.00327 0.00000 0.13628 25 A9 -0.00327 0.00327 0.00000 0.15523 26 A10 -0.07729 0.07729 0.00000 0.15539 27 A11 -0.00145 0.00145 0.00000 0.17552 28 A12 0.00519 -0.00519 0.01302 0.22361 29 A13 0.01877 -0.01877 0.00000 0.36033 30 A14 -0.00168 0.00168 0.00000 0.36033 31 A15 0.01304 -0.01304 0.00000 0.36033 32 A16 -0.07729 0.07729 -0.00407 0.36060 33 A17 -0.00168 0.00168 0.00000 0.36068 34 A18 0.01877 -0.01877 0.00000 0.36068 35 A19 0.00519 -0.00519 0.00000 0.36068 36 A20 -0.00145 0.00145 0.00217 0.36116 37 A21 0.01304 -0.01304 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00167 0.36386 39 A23 -0.00327 0.00327 -0.00344 0.40655 40 A24 0.00327 -0.00327 0.00000 0.43124 41 A25 0.07729 -0.07729 0.00000 0.45530 42 A26 0.00168 -0.00168 0.00000 0.45530 43 A27 -0.01877 0.01877 0.000001000.00000 44 A28 -0.00519 0.00519 0.000001000.00000 45 A29 0.00145 -0.00145 0.000001000.00000 46 A30 -0.01304 0.01304 0.000001000.00000 47 D1 0.07173 -0.07173 0.000001000.00000 48 D2 0.07216 -0.07216 0.000001000.00000 49 D3 0.05235 -0.05235 0.000001000.00000 50 D4 0.05278 -0.05278 0.000001000.00000 51 D5 -0.01231 0.01231 0.000001000.00000 52 D6 -0.01188 0.01188 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03772 -0.03772 0.000001000.00000 55 D9 0.08233 -0.08233 0.000001000.00000 56 D10 -0.08233 0.08233 0.000001000.00000 57 D11 -0.04461 0.04461 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03772 0.03772 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04461 -0.04461 0.000001000.00000 62 D16 0.07173 -0.07173 0.000001000.00000 63 D17 0.05235 -0.05235 0.000001000.00000 64 D18 -0.01231 0.01231 0.000001000.00000 65 D19 0.07216 -0.07216 0.000001000.00000 66 D20 0.05278 -0.05278 0.000001000.00000 67 D21 -0.01188 0.01188 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03772 -0.03772 0.000001000.00000 70 D24 0.08233 -0.08233 0.000001000.00000 71 D25 -0.08233 0.08233 0.000001000.00000 72 D26 -0.04461 0.04461 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03772 0.03772 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04461 -0.04461 0.000001000.00000 77 D31 -0.07173 0.07173 0.000001000.00000 78 D32 -0.07216 0.07216 0.000001000.00000 79 D33 0.01231 -0.01231 0.000001000.00000 80 D34 0.01188 -0.01188 0.000001000.00000 81 D35 -0.05235 0.05235 0.000001000.00000 82 D36 -0.05278 0.05278 0.000001000.00000 83 D37 -0.07173 0.07173 0.000001000.00000 84 D38 0.01231 -0.01231 0.000001000.00000 85 D39 -0.05235 0.05235 0.000001000.00000 86 D40 -0.07216 0.07216 0.000001000.00000 87 D41 0.01188 -0.01188 0.000001000.00000 88 D42 -0.05278 0.05278 0.000001000.00000 RFO step: Lambda0=1.732686894D-02 Lambda=-1.22880109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.04722913 RMS(Int)= 0.00104299 Iteration 2 RMS(Cart)= 0.00097206 RMS(Int)= 0.00032952 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00032952 ClnCor: largest displacement from symmetrization is 5.93D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62893 -0.00361 0.00000 -0.00625 -0.00667 2.62227 R2 6.48758 -0.01911 0.00000 -0.19753 -0.19718 6.29040 R3 2.03414 -0.00071 0.00000 -0.00144 -0.00144 2.03270 R4 2.03097 -0.00431 0.00000 -0.00159 -0.00159 2.02938 R5 2.62893 -0.00361 0.00000 -0.00625 -0.00667 2.62227 R6 2.03461 -0.00147 0.00000 0.00064 0.00064 2.03525 R7 6.48758 -0.01911 0.00000 -0.19751 -0.19718 6.29040 R8 2.03414 -0.00071 0.00000 -0.00144 -0.00144 2.03270 R9 2.03097 -0.00431 0.00000 -0.00159 -0.00159 2.02938 R10 2.62893 -0.00361 0.00000 -0.00625 -0.00667 2.62227 R11 2.03097 -0.00431 0.00000 -0.00159 -0.00159 2.02938 R12 2.03414 -0.00071 0.00000 -0.00144 -0.00144 2.03270 R13 2.62893 -0.00361 0.00000 -0.00625 -0.00667 2.62227 R14 2.03461 -0.00147 0.00000 0.00064 0.00064 2.03525 R15 2.03097 -0.00431 0.00000 -0.00159 -0.00159 2.02938 R16 2.03414 -0.00071 0.00000 -0.00144 -0.00144 2.03270 A1 0.95639 -0.00428 0.00000 0.00658 0.00612 0.96251 A2 1.99934 0.00869 0.00000 0.02093 0.02056 2.01990 A3 2.20206 -0.00792 0.00000 -0.03152 -0.03198 2.17008 A4 2.30783 0.00510 0.00000 0.03395 0.03380 2.34163 A5 1.71363 -0.00284 0.00000 -0.00428 -0.00407 1.70956 A6 2.04043 -0.00089 0.00000 -0.00582 -0.00657 2.03387 A7 2.17497 0.01021 0.00000 -0.00915 -0.00994 2.16504 A8 2.04083 -0.00507 0.00000 0.00057 0.00062 2.04145 A9 2.04083 -0.00507 0.00000 0.00057 0.00062 2.04145 A10 0.95639 -0.00428 0.00000 0.00658 0.00612 0.96251 A11 1.99934 0.00869 0.00000 0.02093 0.02056 2.01990 A12 2.20206 -0.00792 0.00000 -0.03152 -0.03198 2.17008 A13 2.30783 0.00510 0.00000 0.03395 0.03380 2.34163 A14 1.71363 -0.00284 0.00000 -0.00428 -0.00407 1.70956 A15 2.04043 -0.00089 0.00000 -0.00582 -0.00657 2.03387 A16 0.95639 -0.00428 0.00000 0.00658 0.00612 0.96251 A17 1.71363 -0.00284 0.00000 -0.00428 -0.00407 1.70956 A18 2.30783 0.00510 0.00000 0.03395 0.03380 2.34163 A19 2.20206 -0.00792 0.00000 -0.03152 -0.03198 2.17008 A20 1.99934 0.00869 0.00000 0.02093 0.02056 2.01990 A21 2.04043 -0.00089 0.00000 -0.00582 -0.00657 2.03387 A22 2.17497 0.01021 0.00000 -0.00915 -0.00994 2.16504 A23 2.04083 -0.00507 0.00000 0.00057 0.00062 2.04145 A24 2.04083 -0.00507 0.00000 0.00057 0.00062 2.04145 A25 0.95639 -0.00428 0.00000 0.00658 0.00612 0.96251 A26 1.71363 -0.00284 0.00000 -0.00428 -0.00407 1.70956 A27 2.30783 0.00510 0.00000 0.03395 0.03380 2.34163 A28 2.20206 -0.00792 0.00000 -0.03152 -0.03198 2.17008 A29 1.99934 0.00869 0.00000 0.02093 0.02056 2.01990 A30 2.04043 -0.00089 0.00000 -0.00582 -0.00657 2.03387 D1 0.99368 -0.00385 0.00000 -0.06800 -0.06850 0.92518 D2 -1.89410 -0.00330 0.00000 -0.03060 -0.03093 -1.92503 D3 -3.09755 -0.00255 0.00000 -0.03736 -0.03754 -3.13509 D4 0.29786 -0.00200 0.00000 0.00005 0.00002 0.29789 D5 -0.27248 -0.00284 0.00000 -0.09833 -0.09812 -0.37060 D6 3.12293 -0.00229 0.00000 -0.06093 -0.06056 3.06238 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.89153 0.00627 0.00000 0.03958 0.03981 0.93134 D9 -1.52433 0.00594 0.00000 0.01473 0.01473 -1.50959 D10 1.52433 -0.00594 0.00000 -0.01473 -0.01473 1.50959 D11 -0.72573 0.00034 0.00000 0.02486 0.02508 -0.70066 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.89153 -0.00627 0.00000 -0.03958 -0.03981 -0.93134 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.72573 -0.00034 0.00000 -0.02486 -0.02508 0.70066 D16 -0.99368 0.00385 0.00000 0.06801 0.06850 -0.92518 D17 3.09755 0.00255 0.00000 0.03736 0.03754 3.13509 D18 0.27248 0.00284 0.00000 0.09833 0.09812 0.37060 D19 1.89410 0.00330 0.00000 0.03060 0.03093 1.92503 D20 -0.29786 0.00200 0.00000 -0.00005 -0.00002 -0.29789 D21 -3.12293 0.00229 0.00000 0.06093 0.06056 -3.06238 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.89153 -0.00627 0.00000 -0.03958 -0.03981 -0.93134 D24 1.52433 -0.00594 0.00000 -0.01472 -0.01473 1.50959 D25 -1.52433 0.00594 0.00000 0.01472 0.01473 -1.50959 D26 0.72573 -0.00034 0.00000 -0.02486 -0.02508 0.70066 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.89153 0.00627 0.00000 0.03958 0.03981 0.93134 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.72573 0.00034 0.00000 0.02486 0.02508 -0.70066 D31 0.99368 -0.00385 0.00000 -0.06801 -0.06850 0.92518 D32 -1.89410 -0.00330 0.00000 -0.03060 -0.03093 -1.92503 D33 -0.27248 -0.00284 0.00000 -0.09833 -0.09812 -0.37060 D34 3.12293 -0.00229 0.00000 -0.06093 -0.06056 3.06238 D35 -3.09755 -0.00255 0.00000 -0.03736 -0.03754 -3.13509 D36 0.29786 -0.00200 0.00000 0.00005 0.00002 0.29789 D37 -0.99368 0.00385 0.00000 0.06800 0.06850 -0.92518 D38 0.27248 0.00284 0.00000 0.09833 0.09812 0.37060 D39 3.09755 0.00255 0.00000 0.03736 0.03754 3.13509 D40 1.89410 0.00330 0.00000 0.03060 0.03093 1.92503 D41 -3.12293 0.00229 0.00000 0.06093 0.06056 -3.06238 D42 -0.29786 0.00200 0.00000 -0.00005 -0.00002 -0.29789 Item Value Threshold Converged? Maximum Force 0.019111 0.000450 NO RMS Force 0.005262 0.000300 NO Maximum Displacement 0.124290 0.001800 NO RMS Displacement 0.047372 0.001200 NO Predicted change in Energy=-1.362726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610584 -0.156666 0.389354 2 6 0 -1.128709 0.440505 -0.766821 3 6 0 -0.235333 -0.164488 -1.639416 4 6 0 0.235333 0.164488 1.639416 5 6 0 1.128709 -0.440505 0.766821 6 6 0 1.610584 0.156666 -0.389354 7 1 0 -2.303106 0.431569 0.965057 8 1 0 -1.246817 1.507703 -0.850998 9 1 0 1.246817 -1.507703 0.850998 10 1 0 1.618337 1.215909 -0.566026 11 1 0 2.303106 -0.431569 -0.965057 12 1 0 -1.618337 -1.215909 0.566026 13 1 0 0.045082 0.418214 -2.498990 14 1 0 -0.077888 -1.224670 -1.706444 15 1 0 0.077888 1.224670 1.706444 16 1 0 -0.045082 -0.418214 2.498990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387645 0.000000 3 C 2.450976 1.387645 0.000000 4 C 2.252377 2.779707 3.328736 0.000000 5 C 2.779707 2.867782 2.779707 1.387645 0.000000 6 C 3.328736 2.779707 2.252377 2.450976 1.387645 7 H 1.075659 2.092532 3.378498 2.640032 3.546430 8 H 2.107350 1.077008 2.107350 3.194237 3.472171 9 H 3.194237 3.472171 3.194237 2.107350 1.077008 10 H 3.636295 2.861439 2.548284 2.807518 2.181725 11 H 4.150539 3.546430 2.640032 3.378498 2.092532 12 H 1.073903 2.181725 2.807518 2.548284 2.861439 13 H 3.378498 2.092532 1.075659 4.150539 3.546430 14 H 2.807518 2.181725 1.073903 3.636295 2.861439 15 H 2.548284 2.861439 3.636295 1.073903 2.181725 16 H 2.640032 3.546430 4.150539 1.075659 2.092532 6 7 8 9 10 6 C 0.000000 7 H 4.150539 0.000000 8 H 3.194237 2.360480 0.000000 9 H 2.107350 4.046695 4.267044 0.000000 10 H 1.073903 4.282187 2.894038 3.092579 0.000000 11 H 1.075659 5.068288 4.046695 2.360480 1.828201 12 H 3.636295 1.828201 3.092579 2.894038 4.203729 13 H 2.640032 4.184948 2.360480 4.046695 2.616830 14 H 2.548284 3.851187 3.092579 2.894038 3.183419 15 H 2.807518 2.616830 2.894038 3.092579 2.745392 16 H 3.378498 2.858978 4.046695 2.360480 3.851187 11 12 13 14 15 11 H 0.000000 12 H 4.282187 0.000000 13 H 2.858978 3.851187 0.000000 14 H 2.616830 2.745392 1.828201 0.000000 15 H 3.851187 3.183419 4.282187 4.203729 0.000000 16 H 4.184948 2.616830 5.068288 4.282187 1.828201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.126188 -1.225488 2 6 0 -0.630571 1.287798 0.000000 3 6 0 0.000000 1.126188 1.225488 4 6 0 0.000000 -1.126188 -1.225488 5 6 0 0.630571 -1.287798 0.000000 6 6 0 0.000000 -1.126188 1.225488 7 1 0 -0.615164 1.290353 -2.092474 8 1 0 -1.707544 1.279144 0.000000 9 1 0 1.707544 -1.279144 0.000000 10 1 0 -1.062110 -1.185522 1.372696 11 1 0 0.615164 -1.290353 2.092474 12 1 0 1.062110 1.185522 -1.372696 13 1 0 -0.615164 1.290353 2.092474 14 1 0 1.062110 1.185522 1.372696 15 1 0 -1.062110 -1.185522 -1.372696 16 1 0 0.615164 -1.290353 -2.092474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4344264 3.6661593 2.3124043 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5502409413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.605799349 A.U. after 10 cycles Convg = 0.4421D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.014443674 0.018637163 0.003525001 2 6 -0.001043220 -0.020730776 -0.000627249 3 6 0.008689968 0.018669886 0.012012868 4 6 -0.008689968 -0.018669886 -0.012012868 5 6 0.001043220 0.020730776 0.000627249 6 6 -0.014443674 -0.018637163 -0.003525001 7 1 -0.000033433 -0.005241313 0.004869328 8 1 -0.004805033 -0.001985593 -0.003249553 9 1 0.004805033 0.001985593 0.003249553 10 1 0.001435731 -0.001764353 0.006545601 11 1 0.000033433 0.005241313 -0.004869328 12 1 -0.001435731 0.001764353 -0.006545601 13 1 0.004491943 -0.005267051 -0.001806506 14 1 -0.006605546 0.001793756 0.001080909 15 1 0.006605546 -0.001793756 -0.001080909 16 1 -0.004491943 0.005267051 0.001806506 ------------------------------------------------------------------- Cartesian Forces: Max 0.020730776 RMS 0.008669919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012248301 RMS 0.003582692 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 --- 0.00526 0.00908 0.01046 0.01485 0.02129 Eigenvalues --- 0.02137 0.02281 0.02286 0.02323 0.02860 Eigenvalues --- 0.02915 0.03398 0.03467 0.03582 0.06574 Eigenvalues --- 0.06918 0.09752 0.10021 0.10357 0.11370 Eigenvalues --- 0.12208 0.12347 0.13072 0.13862 0.15384 Eigenvalues --- 0.15394 0.17714 0.22624 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36072 Eigenvalues --- 0.36116 0.36369 0.36386 0.40662 0.43338 Eigenvalues --- 0.45530 0.455301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D10 D24 D9 1 0.24937 0.24937 0.22645 0.22645 0.22645 D25 D11 D30 D15 D26 1 0.22645 0.22583 0.22583 0.22583 0.22583 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9913 Tangent TS vect // Eig F Eigenval 1 R1 0.03677 -0.00446 0.00000 0.01485 2 R2 -0.65798 0.65247 0.00000 0.00908 3 R3 0.00171 0.00000 -0.01818 0.01046 4 R4 0.00141 0.00000 0.00000 0.00526 5 R5 -0.03677 0.00446 -0.00001 0.02129 6 R6 0.00000 0.00000 0.00000 0.02137 7 R7 0.65798 -0.65247 0.00000 0.02281 8 R8 -0.00171 0.00000 0.00000 0.02286 9 R9 -0.00141 0.00000 0.00000 0.02323 10 R10 -0.03677 0.00446 -0.00806 0.02860 11 R11 -0.00141 0.00000 0.00000 0.02915 12 R12 -0.00171 0.00000 0.00000 0.03398 13 R13 0.03677 -0.00446 -0.00371 0.03467 14 R14 0.00000 0.00000 0.00000 0.03582 15 R15 0.00141 0.00000 0.00000 0.06574 16 R16 0.00171 0.00000 -0.01585 0.06918 17 A1 0.07556 -0.07883 0.00000 0.09752 18 A2 0.00100 -0.01281 0.00000 0.10021 19 A3 -0.00734 0.00558 0.00384 0.10357 20 A4 -0.01790 0.02065 0.00000 0.11370 21 A5 0.00373 0.01102 0.00000 0.12208 22 A6 -0.01376 0.01726 0.00000 0.12347 23 A7 0.00000 0.00000 -0.01299 0.13072 24 A8 0.00488 0.00068 0.00000 0.13862 25 A9 -0.00488 -0.00068 0.00000 0.15384 26 A10 -0.07556 0.07883 0.00000 0.15394 27 A11 -0.00100 0.01281 0.00000 0.17714 28 A12 0.00734 -0.00558 0.01517 0.22624 29 A13 0.01790 -0.02065 0.00000 0.36033 30 A14 -0.00373 -0.01102 0.00000 0.36033 31 A15 0.01376 -0.01726 0.00000 0.36033 32 A16 -0.07556 0.07883 0.00000 0.36068 33 A17 -0.00373 -0.01102 0.00000 0.36068 34 A18 0.01790 -0.02065 0.00000 0.36068 35 A19 0.00734 -0.00558 -0.00515 0.36072 36 A20 -0.00100 0.01281 0.00318 0.36116 37 A21 0.01376 -0.01726 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00248 0.36386 39 A23 -0.00488 -0.00068 -0.00351 0.40662 40 A24 0.00488 0.00068 0.00000 0.43338 41 A25 0.07556 -0.07883 0.00000 0.45530 42 A26 0.00373 0.01102 0.00000 0.45530 43 A27 -0.01790 0.02065 0.000001000.00000 44 A28 -0.00734 0.00558 0.000001000.00000 45 A29 0.00100 -0.01281 0.000001000.00000 46 A30 -0.01376 0.01726 0.000001000.00000 47 D1 0.06901 -0.06482 0.000001000.00000 48 D2 0.06975 -0.06472 0.000001000.00000 49 D3 0.05229 -0.03899 0.000001000.00000 50 D4 0.05303 -0.03888 0.000001000.00000 51 D5 -0.01187 -0.00500 0.000001000.00000 52 D6 -0.01112 -0.00490 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03813 -0.02575 0.000001000.00000 55 D9 0.08326 -0.10616 0.000001000.00000 56 D10 -0.08326 0.10616 0.000001000.00000 57 D11 -0.04513 0.08041 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03813 0.02575 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04513 -0.08041 0.000001000.00000 62 D16 0.06901 -0.06482 0.000001000.00000 63 D17 0.05229 -0.03899 0.000001000.00000 64 D18 -0.01187 -0.00500 0.000001000.00000 65 D19 0.06975 -0.06472 0.000001000.00000 66 D20 0.05303 -0.03888 0.000001000.00000 67 D21 -0.01112 -0.00490 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03813 -0.02575 0.000001000.00000 70 D24 0.08326 -0.10616 0.000001000.00000 71 D25 -0.08326 0.10616 0.000001000.00000 72 D26 -0.04513 0.08041 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03813 0.02575 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04513 -0.08041 0.000001000.00000 77 D31 -0.06901 0.06482 0.000001000.00000 78 D32 -0.06975 0.06472 0.000001000.00000 79 D33 0.01187 0.00500 0.000001000.00000 80 D34 0.01112 0.00490 0.000001000.00000 81 D35 -0.05229 0.03899 0.000001000.00000 82 D36 -0.05303 0.03888 0.000001000.00000 83 D37 -0.06901 0.06482 0.000001000.00000 84 D38 0.01187 0.00500 0.000001000.00000 85 D39 -0.05229 0.03899 0.000001000.00000 86 D40 -0.06975 0.06472 0.000001000.00000 87 D41 0.01112 0.00490 0.000001000.00000 88 D42 -0.05303 0.03888 0.000001000.00000 RFO step: Lambda0=1.484957841D-02 Lambda=-1.83329965D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.04523919 RMS(Int)= 0.00175852 Iteration 2 RMS(Cart)= 0.00192590 RMS(Int)= 0.00051175 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00051174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051174 ClnCor: largest displacement from symmetrization is 2.46D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62227 -0.00172 0.00000 -0.00450 -0.00452 2.61775 R2 6.29040 -0.01225 0.00000 -0.18006 -0.18004 6.11036 R3 2.03270 -0.00024 0.00000 -0.00074 -0.00074 2.03196 R4 2.02938 -0.00281 0.00000 -0.00249 -0.00249 2.02690 R5 2.62227 -0.00172 0.00000 -0.00450 -0.00452 2.61775 R6 2.03525 -0.00119 0.00000 -0.00062 -0.00062 2.03463 R7 6.29040 -0.01225 0.00000 -0.18005 -0.18004 6.11036 R8 2.03270 -0.00024 0.00000 -0.00074 -0.00074 2.03196 R9 2.02938 -0.00281 0.00000 -0.00249 -0.00249 2.02690 R10 2.62227 -0.00172 0.00000 -0.00450 -0.00452 2.61775 R11 2.02938 -0.00281 0.00000 -0.00249 -0.00249 2.02690 R12 2.03270 -0.00024 0.00000 -0.00074 -0.00074 2.03196 R13 2.62227 -0.00172 0.00000 -0.00450 -0.00452 2.61775 R14 2.03525 -0.00119 0.00000 -0.00062 -0.00062 2.03463 R15 2.02938 -0.00281 0.00000 -0.00249 -0.00249 2.02690 R16 2.03270 -0.00024 0.00000 -0.00074 -0.00074 2.03196 A1 0.96251 -0.00212 0.00000 0.01567 0.01526 0.97777 A2 2.01990 0.00608 0.00000 0.03380 0.03252 2.05243 A3 2.17008 -0.00573 0.00000 -0.04557 -0.04633 2.12375 A4 2.34163 0.00427 0.00000 0.04459 0.04392 2.38555 A5 1.70956 -0.00241 0.00000 -0.00954 -0.00895 1.70061 A6 2.03387 -0.00090 0.00000 -0.01393 -0.01467 2.01920 A7 2.16504 0.00466 0.00000 -0.01837 -0.01864 2.14640 A8 2.04145 -0.00236 0.00000 0.00427 0.00403 2.04548 A9 2.04145 -0.00236 0.00000 0.00427 0.00403 2.04548 A10 0.96251 -0.00212 0.00000 0.01567 0.01526 0.97777 A11 2.01990 0.00608 0.00000 0.03380 0.03252 2.05243 A12 2.17008 -0.00573 0.00000 -0.04557 -0.04633 2.12375 A13 2.34163 0.00427 0.00000 0.04459 0.04392 2.38555 A14 1.70956 -0.00241 0.00000 -0.00954 -0.00895 1.70061 A15 2.03387 -0.00090 0.00000 -0.01393 -0.01467 2.01920 A16 0.96251 -0.00212 0.00000 0.01567 0.01526 0.97777 A17 1.70956 -0.00241 0.00000 -0.00954 -0.00895 1.70061 A18 2.34163 0.00427 0.00000 0.04459 0.04392 2.38555 A19 2.17008 -0.00573 0.00000 -0.04557 -0.04633 2.12375 A20 2.01990 0.00608 0.00000 0.03380 0.03252 2.05243 A21 2.03387 -0.00090 0.00000 -0.01393 -0.01467 2.01920 A22 2.16504 0.00466 0.00000 -0.01837 -0.01864 2.14640 A23 2.04145 -0.00236 0.00000 0.00427 0.00403 2.04548 A24 2.04145 -0.00236 0.00000 0.00427 0.00403 2.04548 A25 0.96251 -0.00212 0.00000 0.01567 0.01526 0.97777 A26 1.70956 -0.00241 0.00000 -0.00954 -0.00895 1.70061 A27 2.34163 0.00427 0.00000 0.04459 0.04392 2.38555 A28 2.17008 -0.00573 0.00000 -0.04557 -0.04633 2.12375 A29 2.01990 0.00608 0.00000 0.03380 0.03252 2.05243 A30 2.03387 -0.00090 0.00000 -0.01393 -0.01467 2.01920 D1 0.92518 -0.00344 0.00000 -0.07645 -0.07715 0.84803 D2 -1.92503 -0.00270 0.00000 -0.03781 -0.03852 -1.96355 D3 -3.13509 -0.00148 0.00000 -0.03802 -0.03773 3.11037 D4 0.29789 -0.00074 0.00000 0.00062 0.00090 0.29879 D5 -0.37060 -0.00310 0.00000 -0.11793 -0.11751 -0.48811 D6 3.06238 -0.00236 0.00000 -0.07928 -0.07888 2.98350 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.93134 0.00468 0.00000 0.05580 0.05620 0.98755 D9 -1.50959 0.00463 0.00000 0.03795 0.03847 -1.47112 D10 1.50959 -0.00463 0.00000 -0.03795 -0.03847 1.47112 D11 -0.70066 0.00005 0.00000 0.01785 0.01773 -0.68292 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.93134 -0.00468 0.00000 -0.05580 -0.05620 -0.98755 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.70066 -0.00005 0.00000 -0.01785 -0.01773 0.68292 D16 -0.92518 0.00344 0.00000 0.07645 0.07715 -0.84803 D17 3.13509 0.00148 0.00000 0.03803 0.03773 -3.11037 D18 0.37060 0.00310 0.00000 0.11793 0.11751 0.48811 D19 1.92503 0.00270 0.00000 0.03781 0.03852 1.96355 D20 -0.29789 0.00074 0.00000 -0.00062 -0.00090 -0.29879 D21 -3.06238 0.00236 0.00000 0.07928 0.07888 -2.98350 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.93134 -0.00468 0.00000 -0.05580 -0.05620 -0.98755 D24 1.50959 -0.00463 0.00000 -0.03795 -0.03847 1.47112 D25 -1.50959 0.00463 0.00000 0.03795 0.03847 -1.47112 D26 0.70066 -0.00005 0.00000 -0.01785 -0.01773 0.68292 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.93134 0.00468 0.00000 0.05580 0.05620 0.98755 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.70066 0.00005 0.00000 0.01785 0.01773 -0.68292 D31 0.92518 -0.00344 0.00000 -0.07645 -0.07715 0.84803 D32 -1.92503 -0.00270 0.00000 -0.03781 -0.03852 -1.96355 D33 -0.37060 -0.00310 0.00000 -0.11793 -0.11751 -0.48811 D34 3.06238 -0.00236 0.00000 -0.07928 -0.07888 2.98350 D35 -3.13509 -0.00148 0.00000 -0.03803 -0.03773 3.11037 D36 0.29789 -0.00074 0.00000 0.00062 0.00090 0.29879 D37 -0.92518 0.00344 0.00000 0.07645 0.07715 -0.84803 D38 0.37060 0.00310 0.00000 0.11793 0.11751 0.48811 D39 3.13509 0.00148 0.00000 0.03802 0.03773 -3.11037 D40 1.92503 0.00270 0.00000 0.03781 0.03852 1.96355 D41 -3.06238 0.00236 0.00000 0.07928 0.07888 -2.98350 D42 -0.29789 0.00074 0.00000 -0.00062 -0.00090 -0.29879 Item Value Threshold Converged? Maximum Force 0.012248 0.000450 NO RMS Force 0.003583 0.000300 NO Maximum Displacement 0.124376 0.001800 NO RMS Displacement 0.045142 0.001200 NO Predicted change in Energy=-1.030867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556320 -0.136109 0.416127 2 6 0 -1.117746 0.450957 -0.759430 3 6 0 -0.190295 -0.143878 -1.599033 4 6 0 0.190295 0.143878 1.599033 5 6 0 1.117746 -0.450957 0.759430 6 6 0 1.556320 0.136109 -0.416127 7 1 0 -2.256497 0.415644 1.017391 8 1 0 -1.269057 1.511600 -0.866089 9 1 0 1.269057 -1.511600 0.866089 10 1 0 1.573884 1.201200 -0.541486 11 1 0 2.256497 -0.415644 -1.017391 12 1 0 -1.573884 -1.201200 0.541486 13 1 0 0.110899 0.402180 -2.474990 14 1 0 -0.084169 -1.209673 -1.656142 15 1 0 0.084169 1.209673 1.656142 16 1 0 -0.110899 -0.402180 2.474990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385253 0.000000 3 C 2.434533 1.385253 0.000000 4 C 2.127986 2.714335 3.233462 0.000000 5 C 2.714335 2.849176 2.714335 1.385253 0.000000 6 C 3.233462 2.714335 2.127986 2.434533 1.385253 7 H 1.075267 2.110709 3.380522 2.529615 3.493287 8 H 2.107497 1.076678 2.107497 3.174460 3.491528 9 H 3.174460 3.491528 3.174460 2.107497 1.076678 10 H 3.536042 2.802719 2.457635 2.759360 2.151759 11 H 4.082975 3.493287 2.529615 3.380522 2.110709 12 H 1.072587 2.151759 2.759360 2.457635 2.802719 13 H 3.380522 2.110709 1.075267 4.082975 3.493287 14 H 2.759360 2.151759 1.072587 3.536042 2.802719 15 H 2.457635 2.802719 3.536042 1.072587 2.151759 16 H 2.529615 3.493287 4.082975 1.075267 2.110709 6 7 8 9 10 6 C 0.000000 7 H 4.082975 0.000000 8 H 3.174460 2.392416 0.000000 9 H 2.107497 4.020783 4.310707 0.000000 10 H 1.072587 4.209395 2.878198 3.071396 0.000000 11 H 1.075267 5.019810 4.020783 2.392416 1.818415 12 H 3.536042 1.818415 3.071396 2.878198 4.105215 13 H 2.529615 4.219179 2.392416 4.020783 2.552880 14 H 2.457635 3.808995 3.071396 2.878198 3.131119 15 H 2.759360 2.552880 2.878198 3.071396 2.654974 16 H 3.380522 2.719747 4.020783 2.392416 3.808995 11 12 13 14 15 11 H 0.000000 12 H 4.209395 0.000000 13 H 2.719747 3.808995 0.000000 14 H 2.552880 2.654974 1.818415 0.000000 15 H 3.808995 3.131119 4.209395 4.105215 0.000000 16 H 4.219179 2.552880 5.019810 4.209395 1.818415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.063993 -1.217267 2 6 0 -0.624839 1.280245 0.000000 3 6 0 0.000000 1.063993 1.217267 4 6 0 0.000000 -1.063993 -1.217267 5 6 0 0.624839 -1.280245 0.000000 6 6 0 0.000000 -1.063993 1.217267 7 1 0 -0.576003 1.231859 -2.109589 8 1 0 -1.700620 1.324175 0.000000 9 1 0 1.700620 -1.324175 0.000000 10 1 0 -1.063528 -1.148863 1.327487 11 1 0 0.576003 -1.231859 2.109589 12 1 0 1.063528 1.148863 -1.327487 13 1 0 -0.576003 1.231859 2.109589 14 1 0 1.063528 1.148863 1.327487 15 1 0 -1.063528 -1.148863 -1.327487 16 1 0 0.576003 -1.231859 -2.109589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045076 3.8951397 2.4078457 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6946420965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AG) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.615489688 A.U. after 10 cycles Convg = 0.5207D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.009160467 0.009216681 0.002684207 2 6 -0.003309596 -0.006484115 -0.002218492 3 6 0.005918713 0.009235118 0.007466443 4 6 -0.005918713 -0.009235118 -0.007466443 5 6 0.003309596 0.006484115 0.002218492 6 6 -0.009160467 -0.009216681 -0.002684207 7 1 -0.000663080 -0.003066902 0.001937374 8 1 -0.002845033 -0.001007965 -0.001924689 9 1 0.002845033 0.001007965 0.001924689 10 1 0.001761732 -0.000071302 0.003138379 11 1 0.000663080 0.003066902 -0.001937374 12 1 -0.001761732 0.000071302 -0.003138379 13 1 0.001543078 -0.003079449 -0.001317150 14 1 -0.003567384 0.000081572 -0.000474681 15 1 0.003567384 -0.000081572 0.000474681 16 1 -0.001543078 0.003079449 0.001317150 ------------------------------------------------------------------- Cartesian Forces: Max 0.009235118 RMS 0.004453372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004580381 RMS 0.001652924 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 --- 0.00534 0.00866 0.01453 0.01458 0.02154 Eigenvalues --- 0.02162 0.02237 0.02245 0.02325 0.02849 Eigenvalues --- 0.02951 0.03517 0.03646 0.03662 0.06416 Eigenvalues --- 0.06605 0.09209 0.09570 0.10098 0.11275 Eigenvalues --- 0.12117 0.12583 0.12970 0.14441 0.15208 Eigenvalues --- 0.15210 0.17920 0.22763 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36085 Eigenvalues --- 0.36126 0.36369 0.36386 0.40797 0.43360 Eigenvalues --- 0.45530 0.455301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D11 D30 D15 1 0.25610 0.25610 0.22800 0.22800 0.22800 D26 D10 D24 D9 D25 1 0.22800 0.22713 0.22713 0.22713 0.22713 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9853 Tangent TS vect // Eig F Eigenval 1 R1 0.03482 -0.00486 0.00000 0.01458 2 R2 -0.65882 0.64766 0.00000 0.00866 3 R3 0.00171 0.00000 -0.01052 0.01453 4 R4 0.00141 0.00000 0.00000 0.00534 5 R5 -0.03482 0.00486 0.00000 0.02154 6 R6 0.00000 0.00000 0.00055 0.02162 7 R7 0.65882 -0.64766 0.00000 0.02237 8 R8 -0.00171 0.00000 0.00000 0.02245 9 R9 -0.00141 0.00000 0.00000 0.02325 10 R10 -0.03482 0.00486 -0.00514 0.02849 11 R11 -0.00141 0.00000 0.00000 0.02951 12 R12 -0.00171 0.00000 0.00000 0.03517 13 R13 0.03482 -0.00486 -0.00191 0.03646 14 R14 0.00000 0.00000 0.00000 0.03662 15 R15 0.00141 0.00000 0.00000 0.06416 16 R16 0.00171 0.00000 -0.00745 0.06605 17 A1 0.07430 -0.07708 0.00000 0.09209 18 A2 0.00041 -0.01530 0.00000 0.09570 19 A3 -0.01032 0.00383 0.00319 0.10098 20 A4 -0.01762 0.02220 0.00000 0.11275 21 A5 0.00624 0.01275 0.00000 0.12117 22 A6 -0.01479 0.01849 0.00000 0.12583 23 A7 0.00000 0.00000 -0.00527 0.12970 24 A8 0.00668 0.00085 0.00000 0.14441 25 A9 -0.00668 -0.00085 0.00000 0.15208 26 A10 -0.07430 0.07708 0.00000 0.15210 27 A11 -0.00041 0.01530 0.00000 0.17920 28 A12 0.01032 -0.00383 0.00205 0.22763 29 A13 0.01762 -0.02220 0.00000 0.36033 30 A14 -0.00624 -0.01275 0.00000 0.36033 31 A15 0.01479 -0.01849 0.00000 0.36033 32 A16 -0.07430 0.07708 0.00000 0.36068 33 A17 -0.00624 -0.01275 0.00000 0.36068 34 A18 0.01762 -0.02220 0.00000 0.36068 35 A19 0.01032 -0.00383 -0.00073 0.36085 36 A20 -0.00041 0.01530 -0.00075 0.36126 37 A21 0.01479 -0.01849 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00077 0.36386 39 A23 -0.00668 -0.00085 0.00020 0.40797 40 A24 0.00668 0.00085 0.00000 0.43360 41 A25 0.07430 -0.07708 0.00000 0.45530 42 A26 0.00624 0.01275 0.00000 0.45530 43 A27 -0.01762 0.02220 0.000001000.00000 44 A28 -0.01032 0.00383 0.000001000.00000 45 A29 0.00041 -0.01530 0.000001000.00000 46 A30 -0.01479 0.01849 0.000001000.00000 47 D1 0.06547 -0.06128 0.000001000.00000 48 D2 0.06665 -0.06113 0.000001000.00000 49 D3 0.05289 -0.03690 0.000001000.00000 50 D4 0.05407 -0.03675 0.000001000.00000 51 D5 -0.01133 -0.01515 0.000001000.00000 52 D6 -0.01016 -0.01500 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03871 -0.01778 0.000001000.00000 55 D9 0.08490 -0.11359 0.000001000.00000 56 D10 -0.08490 0.11359 0.000001000.00000 57 D11 -0.04619 0.09582 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03871 0.01778 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04619 -0.09582 0.000001000.00000 62 D16 0.06547 -0.06128 0.000001000.00000 63 D17 0.05289 -0.03690 0.000001000.00000 64 D18 -0.01133 -0.01515 0.000001000.00000 65 D19 0.06665 -0.06113 0.000001000.00000 66 D20 0.05407 -0.03675 0.000001000.00000 67 D21 -0.01016 -0.01500 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03871 -0.01778 0.000001000.00000 70 D24 0.08490 -0.11359 0.000001000.00000 71 D25 -0.08490 0.11359 0.000001000.00000 72 D26 -0.04619 0.09582 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03871 0.01778 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04619 -0.09582 0.000001000.00000 77 D31 -0.06547 0.06128 0.000001000.00000 78 D32 -0.06665 0.06113 0.000001000.00000 79 D33 0.01133 0.01515 0.000001000.00000 80 D34 0.01016 0.01500 0.000001000.00000 81 D35 -0.05289 0.03690 0.000001000.00000 82 D36 -0.05407 0.03675 0.000001000.00000 83 D37 -0.06547 0.06128 0.000001000.00000 84 D38 0.01133 0.01515 0.000001000.00000 85 D39 -0.05289 0.03690 0.000001000.00000 86 D40 -0.06665 0.06113 0.000001000.00000 87 D41 0.01016 0.01500 0.000001000.00000 88 D42 -0.05407 0.03675 0.000001000.00000 RFO step: Lambda0=1.458373896D-02 Lambda=-7.04665890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04040001 RMS(Int)= 0.00273943 Iteration 2 RMS(Cart)= 0.00340461 RMS(Int)= 0.00103099 Iteration 3 RMS(Cart)= 0.00001053 RMS(Int)= 0.00103095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103095 ClnCor: largest displacement from symmetrization is 6.60D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61775 0.00001 0.00000 0.00036 0.00072 2.61847 R2 6.11036 -0.00458 0.00000 -0.14216 -0.14263 5.96773 R3 2.03196 -0.00006 0.00000 -0.00040 -0.00040 2.03156 R4 2.02690 -0.00041 0.00000 0.00265 0.00265 2.02955 R5 2.61775 0.00001 0.00000 0.00035 0.00072 2.61847 R6 2.03463 -0.00040 0.00000 0.00019 0.00019 2.03481 R7 6.11036 -0.00458 0.00000 -0.14097 -0.14263 5.96773 R8 2.03196 -0.00006 0.00000 -0.00040 -0.00040 2.03156 R9 2.02690 -0.00041 0.00000 0.00265 0.00265 2.02955 R10 2.61775 0.00001 0.00000 0.00035 0.00072 2.61847 R11 2.02690 -0.00041 0.00000 0.00265 0.00265 2.02955 R12 2.03196 -0.00006 0.00000 -0.00040 -0.00040 2.03156 R13 2.61775 0.00001 0.00000 0.00036 0.00072 2.61847 R14 2.03463 -0.00040 0.00000 0.00019 0.00019 2.03481 R15 2.02690 -0.00041 0.00000 0.00265 0.00265 2.02955 R16 2.03196 -0.00006 0.00000 -0.00040 -0.00040 2.03156 A1 0.97777 0.00042 0.00000 0.03445 0.03454 1.01231 A2 2.05243 0.00222 0.00000 0.02210 0.01908 2.07151 A3 2.12375 -0.00258 0.00000 -0.04853 -0.05031 2.07344 A4 2.38555 0.00249 0.00000 0.05388 0.05285 2.43840 A5 1.70061 -0.00145 0.00000 -0.00419 -0.00308 1.69752 A6 2.01920 -0.00062 0.00000 -0.02135 -0.02313 1.99607 A7 2.14640 -0.00061 0.00000 -0.03849 -0.03794 2.10846 A8 2.04548 0.00023 0.00000 0.01404 0.01345 2.05893 A9 2.04548 0.00023 0.00000 0.01404 0.01345 2.05893 A10 0.97777 0.00042 0.00000 0.03430 0.03454 1.01231 A11 2.05243 0.00222 0.00000 0.02207 0.01908 2.07151 A12 2.12375 -0.00258 0.00000 -0.04852 -0.05031 2.07344 A13 2.38555 0.00249 0.00000 0.05392 0.05285 2.43840 A14 1.70061 -0.00145 0.00000 -0.00417 -0.00308 1.69752 A15 2.01920 -0.00062 0.00000 -0.02131 -0.02313 1.99607 A16 0.97777 0.00042 0.00000 0.03430 0.03454 1.01231 A17 1.70061 -0.00145 0.00000 -0.00417 -0.00308 1.69752 A18 2.38555 0.00249 0.00000 0.05392 0.05285 2.43840 A19 2.12375 -0.00258 0.00000 -0.04852 -0.05031 2.07344 A20 2.05243 0.00222 0.00000 0.02207 0.01908 2.07151 A21 2.01920 -0.00062 0.00000 -0.02131 -0.02313 1.99607 A22 2.14640 -0.00061 0.00000 -0.03849 -0.03794 2.10846 A23 2.04548 0.00023 0.00000 0.01404 0.01345 2.05893 A24 2.04548 0.00023 0.00000 0.01404 0.01345 2.05893 A25 0.97777 0.00042 0.00000 0.03445 0.03454 1.01231 A26 1.70061 -0.00145 0.00000 -0.00419 -0.00308 1.69752 A27 2.38555 0.00249 0.00000 0.05388 0.05285 2.43840 A28 2.12375 -0.00258 0.00000 -0.04853 -0.05031 2.07344 A29 2.05243 0.00222 0.00000 0.02210 0.01908 2.07151 A30 2.01920 -0.00062 0.00000 -0.02135 -0.02313 1.99607 D1 0.84803 -0.00206 0.00000 -0.08253 -0.08346 0.76457 D2 -1.96355 -0.00163 0.00000 -0.04943 -0.05045 -2.01400 D3 3.11037 0.00003 0.00000 -0.02285 -0.02262 3.08775 D4 0.29879 0.00046 0.00000 0.01026 0.01040 0.30919 D5 -0.48811 -0.00247 0.00000 -0.14468 -0.14381 -0.63191 D6 2.98350 -0.00205 0.00000 -0.11157 -0.11079 2.87271 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.98755 0.00228 0.00000 0.06708 0.06768 1.05522 D9 -1.47112 0.00247 0.00000 0.03821 0.03909 -1.43204 D10 1.47112 -0.00247 0.00000 -0.03821 -0.03909 1.43204 D11 -0.68292 -0.00019 0.00000 0.02887 0.02859 -0.65433 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.98755 -0.00228 0.00000 -0.06708 -0.06768 -1.05522 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.68292 0.00019 0.00000 -0.02887 -0.02859 0.65433 D16 -0.84803 0.00206 0.00000 0.08265 0.08346 -0.76457 D17 -3.11037 -0.00003 0.00000 0.02292 0.02262 -3.08775 D18 0.48811 0.00247 0.00000 0.14470 0.14381 0.63191 D19 1.96355 0.00163 0.00000 0.04954 0.05045 2.01400 D20 -0.29879 -0.00046 0.00000 -0.01019 -0.01040 -0.30919 D21 -2.98350 0.00205 0.00000 0.11160 0.11079 -2.87271 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.98755 -0.00228 0.00000 -0.06705 -0.06768 -1.05522 D24 1.47112 -0.00247 0.00000 -0.03800 -0.03909 1.43204 D25 -1.47112 0.00247 0.00000 0.03800 0.03909 -1.43204 D26 0.68292 0.00019 0.00000 -0.02904 -0.02859 0.65433 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.98755 0.00228 0.00000 0.06705 0.06768 1.05522 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.68292 -0.00019 0.00000 0.02904 0.02859 -0.65433 D31 0.84803 -0.00206 0.00000 -0.08265 -0.08346 0.76457 D32 -1.96355 -0.00163 0.00000 -0.04954 -0.05045 -2.01400 D33 -0.48811 -0.00247 0.00000 -0.14470 -0.14381 -0.63191 D34 2.98350 -0.00205 0.00000 -0.11160 -0.11079 2.87271 D35 3.11037 0.00003 0.00000 -0.02292 -0.02262 3.08775 D36 0.29879 0.00046 0.00000 0.01019 0.01040 0.30919 D37 -0.84803 0.00206 0.00000 0.08253 0.08346 -0.76457 D38 0.48811 0.00247 0.00000 0.14468 0.14381 0.63191 D39 -3.11037 -0.00003 0.00000 0.02285 0.02262 -3.08775 D40 1.96355 0.00163 0.00000 0.04943 0.05045 2.01400 D41 -2.98350 0.00205 0.00000 0.11157 0.11079 -2.87271 D42 -0.29879 -0.00046 0.00000 -0.01026 -0.01040 -0.30919 Item Value Threshold Converged? Maximum Force 0.004580 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.117964 0.001800 NO RMS Displacement 0.039980 0.001200 NO Predicted change in Energy=-4.466121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515500 -0.112695 0.428689 2 6 0 -1.132648 0.468265 -0.769598 3 6 0 -0.163426 -0.120385 -1.565891 4 6 0 0.163426 0.120385 1.565891 5 6 0 1.132648 -0.468265 0.769598 6 6 0 1.515500 0.112695 -0.428689 7 1 0 -2.233919 0.398487 1.043762 8 1 0 -1.331481 1.517378 -0.908426 9 1 0 1.331481 -1.517378 0.908426 10 1 0 1.558855 1.183833 -0.493798 11 1 0 2.233919 -0.398487 -1.043762 12 1 0 -1.558855 -1.183833 0.493798 13 1 0 0.143694 0.384965 -2.463692 14 1 0 -0.122837 -1.192000 -1.624614 15 1 0 0.122837 1.192000 1.624614 16 1 0 -0.143694 -0.384965 2.463692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385635 0.000000 3 C 2.409671 1.385635 0.000000 4 C 2.041163 2.693574 3.157984 0.000000 5 C 2.693574 2.894440 2.693574 1.385635 0.000000 6 C 3.157984 2.693574 2.041163 2.409671 1.385635 7 H 1.075057 2.122720 3.371418 2.469255 3.487148 8 H 2.116336 1.076776 2.116336 3.210698 3.581965 9 H 3.210698 3.581965 3.210698 2.116336 1.076776 10 H 3.461738 2.798623 2.411766 2.705635 2.123028 11 H 4.038309 3.487148 2.469255 3.371418 2.122720 12 H 1.073990 2.123028 2.705635 2.411766 2.798623 13 H 3.371418 2.122720 1.075057 4.038309 3.487148 14 H 2.705635 2.123028 1.073990 3.461738 2.798623 15 H 2.411766 2.798623 3.461738 1.073990 2.123028 16 H 2.469255 3.487148 4.038309 1.075057 2.122720 6 7 8 9 10 6 C 0.000000 7 H 4.038309 0.000000 8 H 3.210698 2.424325 0.000000 9 H 2.116336 4.049806 4.427421 0.000000 10 H 1.073990 4.167252 2.938912 3.051962 0.000000 11 H 1.075057 4.995448 4.049806 2.424325 1.806075 12 H 3.461738 1.806075 3.051962 2.938912 4.037487 13 H 2.469255 4.237389 2.424325 4.049806 2.553694 14 H 2.411766 3.755868 3.051962 2.938912 3.122725 15 H 2.705635 2.553694 2.938912 3.051962 2.559274 16 H 3.371418 2.645570 4.049806 2.424325 3.755868 11 12 13 14 15 11 H 0.000000 12 H 4.167252 0.000000 13 H 2.645570 3.755868 0.000000 14 H 2.553694 2.559274 1.806075 0.000000 15 H 3.755868 3.122725 4.167252 4.037487 0.000000 16 H 4.237389 2.553694 4.995448 4.167252 1.806075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.020582 -1.204836 2 6 0 -0.621573 1.306940 0.000000 3 6 0 0.000000 1.020582 1.204836 4 6 0 0.000000 -1.020582 -1.204836 5 6 0 0.621573 -1.306940 0.000000 6 6 0 0.000000 -1.020582 1.204836 7 1 0 -0.533440 1.210455 -2.118694 8 1 0 -1.691518 1.428034 0.000000 9 1 0 1.691518 -1.428034 0.000000 10 1 0 -1.064447 -1.142281 1.279637 11 1 0 0.533440 -1.210455 2.118694 12 1 0 1.064447 1.142281 -1.279637 13 1 0 -0.533440 1.210455 2.118694 14 1 0 1.064447 1.142281 1.279637 15 1 0 -1.064447 -1.142281 -1.279637 16 1 0 0.533440 -1.210455 -2.118694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6039316 3.9786689 2.4532779 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3811469413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619097057 A.U. after 10 cycles Convg = 0.5466D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000103230 -0.000573602 0.001836588 2 6 0.001541654 0.004114023 0.001029187 3 6 0.001742172 -0.000582923 -0.000581179 4 6 -0.001742172 0.000582923 0.000581179 5 6 -0.001541654 -0.004114023 -0.001029187 6 6 -0.000103230 0.000573602 -0.001836588 7 1 -0.000725135 -0.000758583 0.000782456 8 1 -0.000068254 -0.000434033 -0.000044594 9 1 0.000068254 0.000434033 0.000044594 10 1 -0.000302353 0.000087145 -0.001063804 11 1 0.000725135 0.000758583 -0.000782456 12 1 0.000302353 -0.000087145 0.001063804 13 1 0.000455566 -0.000765298 -0.000959315 14 1 0.001099819 -0.000091680 -0.000112618 15 1 -0.001099819 0.000091680 0.000112618 16 1 -0.000455566 0.000765298 0.000959315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004114023 RMS 0.001187960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004158791 RMS 0.001279190 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 --- 0.00535 0.00829 0.01439 0.01866 0.02154 Eigenvalues --- 0.02170 0.02191 0.02202 0.02363 0.02776 Eigenvalues --- 0.03079 0.03732 0.03812 0.04108 0.06164 Eigenvalues --- 0.06376 0.08546 0.09055 0.09848 0.11037 Eigenvalues --- 0.11880 0.12533 0.12779 0.14983 0.14998 Eigenvalues --- 0.15461 0.18148 0.22768 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36089 Eigenvalues --- 0.36126 0.36369 0.36387 0.41476 0.43365 Eigenvalues --- 0.45530 0.455301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D11 D30 D15 1 0.26671 0.26671 0.23125 0.23125 0.23125 D26 D10 D24 D9 D25 1 0.23125 0.22918 0.22918 0.22918 0.22918 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9714 Tangent TS vect // Eig F Eigenval 1 R1 0.03261 -0.00527 0.00000 0.01439 2 R2 -0.65896 0.63458 0.00000 0.00829 3 R3 0.00171 0.00000 0.00000 0.00535 4 R4 0.00142 0.00000 -0.00149 0.01866 5 R5 -0.03261 0.00527 0.00000 0.02154 6 R6 0.00000 0.00000 0.00000 0.02170 7 R7 0.65896 -0.63458 0.00021 0.02191 8 R8 -0.00171 0.00000 0.00000 0.02202 9 R9 -0.00142 0.00000 0.00000 0.02363 10 R10 -0.03261 0.00527 -0.00125 0.02776 11 R11 -0.00142 0.00000 0.00000 0.03079 12 R12 -0.00171 0.00000 0.00000 0.03732 13 R13 0.03261 -0.00527 0.00000 0.03812 14 R14 0.00000 0.00000 -0.00388 0.04108 15 R15 0.00142 0.00000 -0.00130 0.06164 16 R16 0.00171 0.00000 0.00000 0.06376 17 A1 0.07427 -0.07562 0.00000 0.08546 18 A2 -0.00173 -0.02060 0.00000 0.09055 19 A3 -0.01474 0.00055 -0.00003 0.09848 20 A4 -0.01729 0.02416 0.00000 0.11037 21 A5 0.00889 0.01553 0.00000 0.11880 22 A6 -0.01583 0.02005 0.00000 0.12533 23 A7 0.00000 0.00000 0.00015 0.12779 24 A8 0.00874 0.00103 0.00000 0.14983 25 A9 -0.00874 -0.00103 0.00000 0.14998 26 A10 -0.07427 0.07562 0.00000 0.15461 27 A11 0.00173 0.02060 0.00000 0.18148 28 A12 0.01474 -0.00055 0.00609 0.22768 29 A13 0.01729 -0.02416 0.00000 0.36033 30 A14 -0.00889 -0.01553 0.00000 0.36033 31 A15 0.01583 -0.02005 0.00000 0.36033 32 A16 -0.07427 0.07562 0.00000 0.36068 33 A17 -0.00889 -0.01553 0.00000 0.36068 34 A18 0.01729 -0.02416 0.00000 0.36068 35 A19 0.01474 -0.00055 0.00078 0.36089 36 A20 0.00173 0.02060 -0.00060 0.36126 37 A21 0.01583 -0.02005 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00067 0.36387 39 A23 -0.00874 -0.00103 0.00922 0.41476 40 A24 0.00874 0.00103 0.00000 0.43365 41 A25 0.07427 -0.07562 0.00000 0.45530 42 A26 0.00889 0.01553 0.00000 0.45530 43 A27 -0.01729 0.02416 0.000001000.00000 44 A28 -0.01474 0.00055 0.000001000.00000 45 A29 -0.00173 -0.02060 0.000001000.00000 46 A30 -0.01583 0.02005 0.000001000.00000 47 D1 0.06140 -0.05668 0.000001000.00000 48 D2 0.06316 -0.05647 0.000001000.00000 49 D3 0.05364 -0.03328 0.000001000.00000 50 D4 0.05540 -0.03307 0.000001000.00000 51 D5 -0.01106 -0.02679 0.000001000.00000 52 D6 -0.00930 -0.02658 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03881 -0.00633 0.000001000.00000 55 D9 0.08724 -0.12800 0.000001000.00000 56 D10 -0.08724 0.12800 0.000001000.00000 57 D11 -0.04843 0.12167 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03881 0.00633 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04843 -0.12167 0.000001000.00000 62 D16 0.06140 -0.05668 0.000001000.00000 63 D17 0.05364 -0.03328 0.000001000.00000 64 D18 -0.01106 -0.02679 0.000001000.00000 65 D19 0.06316 -0.05647 0.000001000.00000 66 D20 0.05540 -0.03307 0.000001000.00000 67 D21 -0.00930 -0.02658 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03881 -0.00633 0.000001000.00000 70 D24 0.08724 -0.12800 0.000001000.00000 71 D25 -0.08724 0.12800 0.000001000.00000 72 D26 -0.04843 0.12167 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03881 0.00633 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04843 -0.12167 0.000001000.00000 77 D31 -0.06140 0.05668 0.000001000.00000 78 D32 -0.06316 0.05647 0.000001000.00000 79 D33 0.01106 0.02679 0.000001000.00000 80 D34 0.00930 0.02658 0.000001000.00000 81 D35 -0.05364 0.03328 0.000001000.00000 82 D36 -0.05540 0.03307 0.000001000.00000 83 D37 -0.06140 0.05668 0.000001000.00000 84 D38 0.01106 0.02679 0.000001000.00000 85 D39 -0.05364 0.03328 0.000001000.00000 86 D40 -0.06316 0.05647 0.000001000.00000 87 D41 0.00930 0.02658 0.000001000.00000 88 D42 -0.05540 0.03307 0.000001000.00000 RFO step: Lambda0=1.438869164D-02 Lambda=-9.25358584D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02807584 RMS(Int)= 0.00022007 Iteration 2 RMS(Cart)= 0.00029270 RMS(Int)= 0.00009223 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009223 ClnCor: largest displacement from symmetrization is 6.48D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61847 0.00416 0.00000 0.00979 0.00963 2.62810 R2 5.96773 -0.00246 0.00000 -0.07633 -0.07619 5.89154 R3 2.03156 0.00057 0.00000 0.00170 0.00170 2.03326 R4 2.02955 0.00014 0.00000 0.00129 0.00129 2.03083 R5 2.61847 0.00416 0.00000 0.00979 0.00963 2.62810 R6 2.03481 -0.00040 0.00000 -0.00082 -0.00082 2.03399 R7 5.96773 -0.00246 0.00000 -0.07633 -0.07619 5.89154 R8 2.03156 0.00057 0.00000 0.00170 0.00170 2.03326 R9 2.02955 0.00014 0.00000 0.00129 0.00129 2.03083 R10 2.61847 0.00416 0.00000 0.00979 0.00963 2.62810 R11 2.02955 0.00014 0.00000 0.00129 0.00129 2.03083 R12 2.03156 0.00057 0.00000 0.00170 0.00170 2.03326 R13 2.61847 0.00416 0.00000 0.00979 0.00963 2.62810 R14 2.03481 -0.00040 0.00000 -0.00082 -0.00082 2.03399 R15 2.02955 0.00014 0.00000 0.00129 0.00129 2.03083 R16 2.03156 0.00057 0.00000 0.00170 0.00170 2.03326 A1 1.01231 -0.00261 0.00000 -0.00945 -0.00953 1.00278 A2 2.07151 0.00173 0.00000 0.00508 0.00525 2.07676 A3 2.07344 0.00023 0.00000 0.00641 0.00631 2.07975 A4 2.43840 0.00104 0.00000 0.01744 0.01746 2.45586 A5 1.69752 0.00040 0.00000 -0.00579 -0.00570 1.69182 A6 1.99607 -0.00113 0.00000 -0.00913 -0.00917 1.98690 A7 2.10846 0.00016 0.00000 -0.00743 -0.00771 2.10075 A8 2.05893 -0.00007 0.00000 0.00357 0.00369 2.06262 A9 2.05893 -0.00007 0.00000 0.00357 0.00369 2.06262 A10 1.01231 -0.00261 0.00000 -0.00945 -0.00953 1.00278 A11 2.07151 0.00173 0.00000 0.00508 0.00525 2.07676 A12 2.07344 0.00023 0.00000 0.00641 0.00631 2.07975 A13 2.43840 0.00104 0.00000 0.01744 0.01746 2.45586 A14 1.69752 0.00040 0.00000 -0.00579 -0.00570 1.69182 A15 1.99607 -0.00113 0.00000 -0.00913 -0.00917 1.98690 A16 1.01231 -0.00261 0.00000 -0.00945 -0.00953 1.00278 A17 1.69752 0.00040 0.00000 -0.00579 -0.00570 1.69182 A18 2.43840 0.00104 0.00000 0.01744 0.01746 2.45586 A19 2.07344 0.00023 0.00000 0.00641 0.00631 2.07975 A20 2.07151 0.00173 0.00000 0.00508 0.00525 2.07676 A21 1.99607 -0.00113 0.00000 -0.00913 -0.00917 1.98690 A22 2.10846 0.00016 0.00000 -0.00743 -0.00771 2.10075 A23 2.05893 -0.00007 0.00000 0.00357 0.00369 2.06262 A24 2.05893 -0.00007 0.00000 0.00357 0.00369 2.06262 A25 1.01231 -0.00261 0.00000 -0.00945 -0.00953 1.00278 A26 1.69752 0.00040 0.00000 -0.00579 -0.00570 1.69182 A27 2.43840 0.00104 0.00000 0.01744 0.01746 2.45586 A28 2.07344 0.00023 0.00000 0.00641 0.00631 2.07975 A29 2.07151 0.00173 0.00000 0.00508 0.00525 2.07676 A30 1.99607 -0.00113 0.00000 -0.00913 -0.00917 1.98690 D1 0.76457 -0.00053 0.00000 -0.01660 -0.01670 0.74786 D2 -2.01400 -0.00059 0.00000 -0.01649 -0.01653 -2.03053 D3 3.08775 -0.00031 0.00000 0.00087 0.00079 3.08854 D4 0.30919 -0.00037 0.00000 0.00098 0.00096 0.31015 D5 -0.63191 0.00085 0.00000 0.00225 0.00226 -0.62965 D6 2.87271 0.00078 0.00000 0.00236 0.00243 2.87514 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05522 -0.00056 0.00000 -0.01337 -0.01343 1.04180 D9 -1.43204 -0.00057 0.00000 -0.01037 -0.01047 -1.44250 D10 1.43204 0.00057 0.00000 0.01037 0.01047 1.44250 D11 -0.65433 0.00001 0.00000 -0.00301 -0.00296 -0.65729 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.05522 0.00056 0.00000 0.01337 0.01343 -1.04180 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65433 -0.00001 0.00000 0.00301 0.00296 0.65729 D16 -0.76457 0.00053 0.00000 0.01660 0.01670 -0.74786 D17 -3.08775 0.00031 0.00000 -0.00087 -0.00079 -3.08854 D18 0.63191 -0.00085 0.00000 -0.00225 -0.00226 0.62965 D19 2.01400 0.00059 0.00000 0.01649 0.01653 2.03053 D20 -0.30919 0.00037 0.00000 -0.00098 -0.00096 -0.31015 D21 -2.87271 -0.00078 0.00000 -0.00236 -0.00243 -2.87514 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05522 0.00056 0.00000 0.01337 0.01343 -1.04180 D24 1.43204 0.00057 0.00000 0.01037 0.01047 1.44250 D25 -1.43204 -0.00057 0.00000 -0.01037 -0.01047 -1.44250 D26 0.65433 -0.00001 0.00000 0.00301 0.00296 0.65729 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05522 -0.00056 0.00000 -0.01337 -0.01343 1.04180 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65433 0.00001 0.00000 -0.00301 -0.00296 -0.65729 D31 0.76457 -0.00053 0.00000 -0.01660 -0.01670 0.74786 D32 -2.01400 -0.00059 0.00000 -0.01649 -0.01653 -2.03053 D33 -0.63191 0.00085 0.00000 0.00225 0.00226 -0.62965 D34 2.87271 0.00078 0.00000 0.00236 0.00243 2.87514 D35 3.08775 -0.00031 0.00000 0.00087 0.00079 3.08854 D36 0.30919 -0.00037 0.00000 0.00098 0.00096 0.31015 D37 -0.76457 0.00053 0.00000 0.01660 0.01670 -0.74786 D38 0.63191 -0.00085 0.00000 -0.00225 -0.00226 0.62965 D39 -3.08775 0.00031 0.00000 -0.00087 -0.00079 -3.08854 D40 2.01400 0.00059 0.00000 0.01649 0.01653 2.03053 D41 -2.87271 -0.00078 0.00000 -0.00236 -0.00243 -2.87514 D42 -0.30919 0.00037 0.00000 -0.00098 -0.00096 -0.31015 Item Value Threshold Converged? Maximum Force 0.004159 0.000450 NO RMS Force 0.001279 0.000300 NO Maximum Displacement 0.071409 0.001800 NO RMS Displacement 0.028166 0.001200 NO Predicted change in Energy=-4.740395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488966 -0.107353 0.448798 2 6 0 -1.110665 0.477903 -0.754734 3 6 0 -0.134901 -0.115054 -1.548718 4 6 0 0.134901 0.115054 1.548718 5 6 0 1.110665 -0.477903 0.754734 6 6 0 1.488966 0.107353 -0.448798 7 1 0 -2.210029 0.395455 1.069229 8 1 0 -1.314243 1.525227 -0.896771 9 1 0 1.314243 -1.525227 0.896771 10 1 0 1.525702 1.178950 -0.521243 11 1 0 2.210029 -0.395455 -1.069229 12 1 0 -1.525702 -1.178950 0.521243 13 1 0 0.176187 0.381884 -2.450915 14 1 0 -0.085049 -1.187144 -1.604008 15 1 0 0.085049 1.187144 1.604008 16 1 0 -0.176187 -0.381884 2.450915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390728 0.000000 3 C 2.413218 1.390728 0.000000 4 C 1.973888 2.643669 3.117668 0.000000 5 C 2.643669 2.850679 2.643669 1.390728 0.000000 6 C 3.117668 2.643669 1.973888 2.413218 1.390728 7 H 1.075957 2.131253 3.379411 2.409819 3.447995 8 H 2.122829 1.076339 2.122829 3.173172 3.552489 9 H 3.173172 3.552489 3.173172 2.122829 1.076339 10 H 3.418154 2.737959 2.342596 2.711262 2.132026 11 H 4.008737 3.447995 2.409819 3.379411 2.131253 12 H 1.074671 2.132026 2.711262 2.342596 2.737959 13 H 3.379411 2.131253 1.075957 4.008737 3.447995 14 H 2.711262 2.132026 1.074671 3.418154 2.737959 15 H 2.342596 2.737959 3.418154 1.074671 2.132026 16 H 2.409819 3.447995 4.008737 1.075957 2.131253 6 7 8 9 10 6 C 0.000000 7 H 4.008737 0.000000 8 H 3.173172 2.438027 0.000000 9 H 2.122829 4.017368 4.408061 0.000000 10 H 1.074671 4.135112 2.885518 3.060728 0.000000 11 H 1.075957 4.973475 4.017368 2.438027 1.802038 12 H 3.418154 1.802038 3.060728 2.885518 3.994689 13 H 2.409819 4.252720 2.438027 4.017368 2.485989 14 H 2.342596 3.763822 3.060728 2.885518 3.060278 15 H 2.711262 2.485989 2.885518 3.060728 2.567536 16 H 3.379411 2.578725 4.017368 2.438027 3.763822 11 12 13 14 15 11 H 0.000000 12 H 4.135112 0.000000 13 H 2.578725 3.763822 0.000000 14 H 2.485989 2.567536 1.802038 0.000000 15 H 3.763822 3.060278 4.135112 3.994689 0.000000 16 H 4.252720 2.485989 4.973475 4.135112 1.802038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.986944 -1.206609 2 6 0 -0.626166 1.280433 0.000000 3 6 0 0.000000 0.986944 1.206609 4 6 0 0.000000 -0.986944 -1.206609 5 6 0 0.626166 -1.280433 0.000000 6 6 0 0.000000 -0.986944 1.206609 7 1 0 -0.524718 1.177764 -2.126360 8 1 0 -1.694793 1.409052 0.000000 9 1 0 1.694793 -1.409052 0.000000 10 1 0 -1.066177 -1.097539 1.283768 11 1 0 0.524718 -1.177764 2.126360 12 1 0 1.066177 1.097539 -1.283768 13 1 0 -0.524718 1.177764 2.126360 14 1 0 1.066177 1.097539 1.283768 15 1 0 -1.066177 -1.097539 -1.283768 16 1 0 0.524718 -1.177764 -2.126360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919924 4.1613827 2.5156102 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0962533276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.618618504 A.U. after 10 cycles Convg = 0.3084D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000999640 -0.001131010 -0.001064729 2 6 -0.002954308 -0.000625756 -0.002000237 3 6 -0.001363265 -0.001128942 -0.000528310 4 6 0.001363265 0.001128942 0.000528310 5 6 0.002954308 0.000625756 0.002000237 6 6 0.000999640 0.001131010 0.001064729 7 1 -0.001114919 -0.000336753 -0.000781673 8 1 0.000068246 -0.000408243 0.000047836 9 1 -0.000068246 0.000408243 -0.000047836 10 1 0.002073692 -0.000327094 0.001623892 11 1 0.001114919 0.000336753 0.000781673 12 1 -0.002073692 0.000327094 -0.001623892 13 1 -0.001140182 -0.000336609 -0.000744406 14 1 -0.002275196 0.000328240 -0.001326633 15 1 0.002275196 -0.000328240 0.001326633 16 1 0.001140182 0.000336609 0.000744406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954308 RMS 0.001260649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007727743 RMS 0.002200010 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00190 0.00542 0.00803 0.01404 0.02106 Eigenvalues --- 0.02108 0.02187 0.02215 0.02303 0.02919 Eigenvalues --- 0.03039 0.03654 0.03700 0.05396 0.06397 Eigenvalues --- 0.07097 0.08518 0.09025 0.10960 0.11118 Eigenvalues --- 0.11971 0.12597 0.13268 0.14966 0.14985 Eigenvalues --- 0.15629 0.18158 0.30258 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36086 Eigenvalues --- 0.36126 0.36369 0.36390 0.43283 0.45530 Eigenvalues --- 0.45530 0.458351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D41 D21 D34 1 0.31039 0.31039 -0.23825 -0.23825 0.23825 D6 D38 D18 D33 D5 1 0.23825 -0.20779 -0.20779 0.20779 0.20779 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9703 Tangent TS vect // Eig F Eigenval 1 R1 0.03240 -0.00517 0.00000 0.01404 2 R2 -0.65957 0.63368 0.00000 0.00542 3 R3 0.00172 0.00000 0.00000 0.00803 4 R4 0.00142 0.00000 -0.00032 -0.00190 5 R5 -0.03240 0.00517 0.00000 0.02106 6 R6 0.00000 0.00000 0.00000 0.02108 7 R7 0.65957 -0.63368 0.00000 0.02187 8 R8 -0.00172 0.00000 -0.00027 0.02215 9 R9 -0.00142 0.00000 0.00000 0.02303 10 R10 -0.03240 0.00517 -0.00065 0.02919 11 R11 -0.00142 0.00000 0.00000 0.03039 12 R12 -0.00172 0.00000 0.00000 0.03654 13 R13 0.03240 -0.00517 0.00000 0.03700 14 R14 0.00000 0.00000 0.00082 0.05396 15 R15 0.00142 0.00000 0.00000 0.06397 16 R16 0.00172 0.00000 0.00360 0.07097 17 A1 0.07224 -0.07355 0.00000 0.08518 18 A2 -0.00205 -0.02111 0.00000 0.09025 19 A3 -0.01391 0.00061 0.00429 0.10960 20 A4 -0.01637 0.02422 0.00000 0.11118 21 A5 0.00844 0.01538 0.00000 0.11971 22 A6 -0.01572 0.01987 0.00000 0.12597 23 A7 0.00000 0.00000 0.00332 0.13268 24 A8 0.00901 0.00106 0.00000 0.14966 25 A9 -0.00901 -0.00106 0.00000 0.14985 26 A10 -0.07224 0.07355 0.00000 0.15629 27 A11 0.00205 0.02111 0.00000 0.18158 28 A12 0.01391 -0.00061 -0.01338 0.30258 29 A13 0.01637 -0.02422 0.00000 0.36033 30 A14 -0.00844 -0.01538 0.00000 0.36033 31 A15 0.01572 -0.01987 0.00000 0.36033 32 A16 -0.07224 0.07355 0.00000 0.36068 33 A17 -0.00844 -0.01538 0.00000 0.36068 34 A18 0.01637 -0.02422 0.00000 0.36068 35 A19 0.01391 -0.00061 0.00026 0.36086 36 A20 0.00205 0.02111 -0.00041 0.36126 37 A21 0.01572 -0.01987 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00067 0.36390 39 A23 -0.00901 -0.00106 0.00000 0.43283 40 A24 0.00901 0.00106 0.00000 0.45530 41 A25 0.07224 -0.07355 0.00000 0.45530 42 A26 0.00844 0.01538 -0.01423 0.45835 43 A27 -0.01637 0.02422 0.000001000.00000 44 A28 -0.01391 0.00061 0.000001000.00000 45 A29 -0.00205 -0.02111 0.000001000.00000 46 A30 -0.01572 0.01987 0.000001000.00000 47 D1 0.06109 -0.05623 0.000001000.00000 48 D2 0.06292 -0.05602 0.000001000.00000 49 D3 0.05328 -0.03109 0.000001000.00000 50 D4 0.05512 -0.03088 0.000001000.00000 51 D5 -0.01117 -0.02590 0.000001000.00000 52 D6 -0.00933 -0.02568 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03922 -0.00754 0.000001000.00000 55 D9 0.08764 -0.13122 0.000001000.00000 56 D10 -0.08764 0.13122 0.000001000.00000 57 D11 -0.04842 0.12369 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03922 0.00754 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04842 -0.12369 0.000001000.00000 62 D16 0.06109 -0.05623 0.000001000.00000 63 D17 0.05328 -0.03109 0.000001000.00000 64 D18 -0.01117 -0.02590 0.000001000.00000 65 D19 0.06292 -0.05602 0.000001000.00000 66 D20 0.05512 -0.03088 0.000001000.00000 67 D21 -0.00933 -0.02568 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03922 -0.00754 0.000001000.00000 70 D24 0.08764 -0.13122 0.000001000.00000 71 D25 -0.08764 0.13122 0.000001000.00000 72 D26 -0.04842 0.12369 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03922 0.00754 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04842 -0.12369 0.000001000.00000 77 D31 -0.06109 0.05623 0.000001000.00000 78 D32 -0.06292 0.05602 0.000001000.00000 79 D33 0.01117 0.02590 0.000001000.00000 80 D34 0.00933 0.02568 0.000001000.00000 81 D35 -0.05328 0.03109 0.000001000.00000 82 D36 -0.05512 0.03088 0.000001000.00000 83 D37 -0.06109 0.05623 0.000001000.00000 84 D38 0.01117 0.02590 0.000001000.00000 85 D39 -0.05328 0.03109 0.000001000.00000 86 D40 -0.06292 0.05602 0.000001000.00000 87 D41 0.00933 0.02568 0.000001000.00000 88 D42 -0.05512 0.03088 0.000001000.00000 RFO step: Lambda0=1.404075209D-02 Lambda=-1.30990352D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.04674407 RMS(Int)= 0.00260970 Iteration 2 RMS(Cart)= 0.00261199 RMS(Int)= 0.00164668 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00164668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00164668 ClnCor: largest displacement from symmetrization is 5.43D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62810 -0.00371 0.00000 -0.00589 -0.00549 2.62260 R2 5.89154 0.00773 0.00000 -0.13729 -0.13765 5.75389 R3 2.03326 0.00014 0.00000 0.00308 0.00308 2.03634 R4 2.03083 -0.00036 0.00000 0.00173 0.00173 2.03256 R5 2.62810 -0.00371 0.00000 -0.00589 -0.00549 2.62260 R6 2.03399 -0.00042 0.00000 -0.00284 -0.00284 2.03114 R7 5.89154 0.00773 0.00000 -0.13729 -0.13765 5.75389 R8 2.03326 0.00014 0.00000 0.00308 0.00308 2.03634 R9 2.03083 -0.00036 0.00000 0.00173 0.00173 2.03256 R10 2.62810 -0.00371 0.00000 -0.00589 -0.00549 2.62260 R11 2.03083 -0.00036 0.00000 0.00173 0.00173 2.03256 R12 2.03326 0.00014 0.00000 0.00308 0.00308 2.03634 R13 2.62810 -0.00371 0.00000 -0.00589 -0.00549 2.62260 R14 2.03399 -0.00042 0.00000 -0.00284 -0.00284 2.03114 R15 2.03083 -0.00036 0.00000 0.00173 0.00173 2.03256 R16 2.03326 0.00014 0.00000 0.00308 0.00308 2.03634 A1 1.00278 0.00451 0.00000 0.03686 0.03797 1.04075 A2 2.07676 -0.00247 0.00000 -0.01584 -0.01928 2.05748 A3 2.07975 -0.00029 0.00000 -0.03326 -0.03625 2.04350 A4 2.45586 -0.00101 0.00000 0.06982 0.06947 2.52533 A5 1.69182 0.00020 0.00000 0.01543 0.01531 1.70714 A6 1.98690 0.00054 0.00000 -0.03401 -0.03919 1.94770 A7 2.10075 -0.00272 0.00000 -0.06650 -0.06574 2.03501 A8 2.06262 0.00150 0.00000 0.03607 0.03580 2.09842 A9 2.06262 0.00150 0.00000 0.03607 0.03580 2.09842 A10 1.00278 0.00451 0.00000 0.03686 0.03797 1.04075 A11 2.07676 -0.00247 0.00000 -0.01584 -0.01928 2.05748 A12 2.07975 -0.00029 0.00000 -0.03326 -0.03625 2.04350 A13 2.45586 -0.00101 0.00000 0.06982 0.06947 2.52533 A14 1.69182 0.00020 0.00000 0.01543 0.01531 1.70714 A15 1.98690 0.00054 0.00000 -0.03401 -0.03919 1.94770 A16 1.00278 0.00451 0.00000 0.03686 0.03797 1.04075 A17 1.69182 0.00020 0.00000 0.01543 0.01531 1.70714 A18 2.45586 -0.00101 0.00000 0.06982 0.06947 2.52533 A19 2.07975 -0.00029 0.00000 -0.03326 -0.03625 2.04350 A20 2.07676 -0.00247 0.00000 -0.01584 -0.01928 2.05748 A21 1.98690 0.00054 0.00000 -0.03401 -0.03919 1.94770 A22 2.10075 -0.00272 0.00000 -0.06650 -0.06574 2.03501 A23 2.06262 0.00150 0.00000 0.03607 0.03580 2.09842 A24 2.06262 0.00150 0.00000 0.03607 0.03580 2.09842 A25 1.00278 0.00451 0.00000 0.03686 0.03797 1.04075 A26 1.69182 0.00020 0.00000 0.01543 0.01531 1.70714 A27 2.45586 -0.00101 0.00000 0.06982 0.06947 2.52533 A28 2.07975 -0.00029 0.00000 -0.03326 -0.03625 2.04350 A29 2.07676 -0.00247 0.00000 -0.01584 -0.01928 2.05748 A30 1.98690 0.00054 0.00000 -0.03401 -0.03919 1.94770 D1 0.74786 0.00233 0.00000 -0.04331 -0.04333 0.70453 D2 -2.03053 0.00117 0.00000 -0.06854 -0.06872 -2.09925 D3 3.08854 0.00267 0.00000 0.05142 0.05012 3.13866 D4 0.31015 0.00151 0.00000 0.02619 0.02473 0.33488 D5 -0.62965 -0.00130 0.00000 -0.11534 -0.11359 -0.74324 D6 2.87514 -0.00246 0.00000 -0.14057 -0.13897 2.73617 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04180 0.00153 0.00000 0.05908 0.05971 1.10150 D9 -1.44250 0.00160 0.00000 -0.01770 -0.01752 -1.46002 D10 1.44250 -0.00160 0.00000 0.01770 0.01752 1.46002 D11 -0.65729 -0.00007 0.00000 0.07678 0.07723 -0.58007 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.04180 -0.00153 0.00000 -0.05908 -0.05971 -1.10150 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65729 0.00007 0.00000 -0.07678 -0.07723 0.58007 D16 -0.74786 -0.00233 0.00000 0.04331 0.04333 -0.70453 D17 -3.08854 -0.00267 0.00000 -0.05142 -0.05012 -3.13866 D18 0.62965 0.00130 0.00000 0.11534 0.11359 0.74324 D19 2.03053 -0.00117 0.00000 0.06854 0.06872 2.09925 D20 -0.31015 -0.00151 0.00000 -0.02619 -0.02473 -0.33488 D21 -2.87514 0.00246 0.00000 0.14057 0.13897 -2.73617 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04180 -0.00153 0.00000 -0.05908 -0.05971 -1.10150 D24 1.44250 -0.00160 0.00000 0.01770 0.01752 1.46002 D25 -1.44250 0.00160 0.00000 -0.01770 -0.01752 -1.46002 D26 0.65729 0.00007 0.00000 -0.07678 -0.07723 0.58007 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04180 0.00153 0.00000 0.05908 0.05971 1.10150 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.65729 -0.00007 0.00000 0.07678 0.07723 -0.58007 D31 0.74786 0.00233 0.00000 -0.04331 -0.04333 0.70453 D32 -2.03053 0.00117 0.00000 -0.06854 -0.06872 -2.09925 D33 -0.62965 -0.00130 0.00000 -0.11534 -0.11359 -0.74324 D34 2.87514 -0.00246 0.00000 -0.14057 -0.13897 2.73617 D35 3.08854 0.00267 0.00000 0.05142 0.05012 3.13866 D36 0.31015 0.00151 0.00000 0.02619 0.02473 0.33488 D37 -0.74786 -0.00233 0.00000 0.04331 0.04333 -0.70453 D38 0.62965 0.00130 0.00000 0.11534 0.11359 0.74324 D39 -3.08854 -0.00267 0.00000 -0.05142 -0.05012 -3.13866 D40 2.03053 -0.00117 0.00000 0.06854 0.06872 2.09925 D41 -2.87514 0.00246 0.00000 0.14057 0.13897 -2.73617 D42 -0.31015 -0.00151 0.00000 -0.02619 -0.02473 -0.33488 Item Value Threshold Converged? Maximum Force 0.007728 0.000450 NO RMS Force 0.002200 0.000300 NO Maximum Displacement 0.143479 0.001800 NO RMS Displacement 0.046620 0.001200 NO Predicted change in Energy=-1.043789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454024 -0.094340 0.441204 2 6 0 -1.124281 0.509477 -0.764086 3 6 0 -0.128969 -0.101876 -1.513517 4 6 0 0.128969 0.101876 1.513517 5 6 0 1.124281 -0.509477 0.764086 6 6 0 1.454024 0.094340 -0.441204 7 1 0 -2.222453 0.364653 1.041231 8 1 0 -1.381648 1.537676 -0.942512 9 1 0 1.381648 -1.537676 0.942512 10 1 0 1.536261 1.166770 -0.445317 11 1 0 2.222453 -0.364653 -1.041231 12 1 0 -1.536261 -1.166770 0.445317 13 1 0 0.145468 0.351186 -2.451925 14 1 0 -0.159443 -1.174600 -1.585765 15 1 0 0.159443 1.174600 1.585765 16 1 0 -0.145468 -0.351186 2.451925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387821 0.000000 3 C 2.361517 1.387821 0.000000 4 C 1.922036 2.631397 3.044829 0.000000 5 C 2.631397 2.903379 2.631397 1.387821 0.000000 6 C 3.044829 2.631397 1.922036 2.361517 1.387821 7 H 1.077586 2.118047 3.335725 2.412735 3.470093 8 H 2.140884 1.074834 2.140884 3.221112 3.658277 9 H 3.221112 3.658277 3.221112 2.140884 1.074834 10 H 3.364242 2.759010 2.350214 2.636570 2.107649 11 H 3.973306 3.470093 2.412735 3.335725 2.118047 12 H 1.075586 2.107649 2.636570 2.350214 2.759010 13 H 3.335725 2.118047 1.077586 3.973306 3.470093 14 H 2.636570 2.107649 1.075586 3.364242 2.759010 15 H 2.350214 2.759010 3.364242 1.075586 2.107649 16 H 2.412735 3.470093 3.973306 1.077586 2.118047 6 7 8 9 10 6 C 0.000000 7 H 3.973306 0.000000 8 H 3.221112 2.453196 0.000000 9 H 2.140884 4.076536 4.543887 0.000000 10 H 1.075586 4.120819 2.983114 3.043683 0.000000 11 H 1.077586 4.962431 4.076536 2.453196 1.780795 12 H 3.364242 1.780795 3.043683 2.983114 3.959676 13 H 2.412735 4.220115 2.453196 4.076536 2.574094 14 H 2.350214 3.677827 3.043683 2.983114 3.107740 15 H 2.636570 2.574094 2.983114 3.043683 2.453769 16 H 3.335725 2.610814 4.076536 2.453196 3.677827 11 12 13 14 15 11 H 0.000000 12 H 4.120819 0.000000 13 H 2.610814 3.677827 0.000000 14 H 2.574094 2.453769 1.780795 0.000000 15 H 3.677827 3.107740 4.120819 3.959676 0.000000 16 H 4.220115 2.574094 4.962431 4.120819 1.780795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.961018 -1.180758 2 6 0 -0.645591 1.300236 0.000000 3 6 0 0.000000 0.961018 1.180758 4 6 0 0.000000 -0.961018 -1.180758 5 6 0 0.645591 -1.300236 0.000000 6 6 0 0.000000 -0.961018 1.180758 7 1 0 -0.484211 1.212282 -2.110057 8 1 0 -1.700393 1.506782 0.000000 9 1 0 1.700393 -1.506782 0.000000 10 1 0 -1.060265 -1.135936 1.226884 11 1 0 0.484211 -1.212282 2.110057 12 1 0 1.060265 1.135936 -1.226884 13 1 0 -0.484211 1.212282 2.110057 14 1 0 1.060265 1.135936 1.226884 15 1 0 -1.060265 -1.135936 -1.226884 16 1 0 0.484211 -1.212282 -2.110057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7611198 4.1453093 2.5570078 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4711101547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.614489238 A.U. after 10 cycles Convg = 0.4994D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.018872296 -0.002467111 0.005105031 2 6 0.001572860 -0.000514189 0.001068183 3 6 -0.002255701 -0.002561615 -0.019407769 4 6 0.002255701 0.002561615 0.019407769 5 6 -0.001572860 0.000514189 -0.001068183 6 6 0.018872296 0.002467111 -0.005105031 7 1 0.001708473 0.001387169 0.002492921 8 1 0.003371850 0.000691974 0.002283022 9 1 -0.003371850 -0.000691974 -0.002283022 10 1 -0.003555037 0.000460223 -0.002315482 11 1 -0.001708473 -0.001387169 -0.002492921 12 1 0.003555037 -0.000460223 0.002315482 13 1 0.002953321 0.001380089 0.000656520 14 1 0.003465715 -0.000459715 0.002447251 15 1 -0.003465715 0.000459715 -0.002447251 16 1 -0.002953321 -0.001380089 -0.000656520 ------------------------------------------------------------------- Cartesian Forces: Max 0.019407769 RMS 0.005972511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007136882 RMS 0.002973428 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 --- 0.00535 0.00780 0.01349 0.01649 0.01873 Eigenvalues --- 0.01874 0.02178 0.02256 0.02268 0.02782 Eigenvalues --- 0.03253 0.03829 0.03894 0.05861 0.06587 Eigenvalues --- 0.07222 0.08194 0.08894 0.10858 0.10981 Eigenvalues --- 0.11683 0.12339 0.13089 0.14954 0.14971 Eigenvalues --- 0.16457 0.18171 0.31027 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36091 Eigenvalues --- 0.36128 0.36369 0.36392 0.43084 0.45530 Eigenvalues --- 0.45530 0.476421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D11 D30 D15 1 0.29128 0.29128 0.23703 0.23703 0.23703 D26 D10 D24 D9 D25 1 0.23703 0.23479 0.23479 0.23479 0.23479 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9241 Tangent TS vect // Eig F Eigenval 1 R1 0.03111 -0.00470 0.00000 0.01349 2 R2 -0.65766 0.58898 0.00000 0.00780 3 R3 0.00171 0.00000 0.00000 0.00535 4 R4 0.00142 0.00000 0.00787 0.01649 5 R5 -0.03111 0.00470 0.00000 0.01873 6 R6 0.00000 0.00000 0.00000 0.01874 7 R7 0.65766 -0.58898 0.00000 0.02178 8 R8 -0.00171 0.00000 -0.00281 0.02256 9 R9 -0.00142 0.00000 0.00000 0.02268 10 R10 -0.03111 0.00470 0.00541 0.02782 11 R11 -0.00142 0.00000 0.00000 0.03253 12 R12 -0.00171 0.00000 0.00000 0.03829 13 R13 0.03111 -0.00470 0.00000 0.03894 14 R14 0.00000 0.00000 0.01374 0.05861 15 R15 0.00142 0.00000 0.00000 0.06587 16 R16 0.00171 0.00000 0.00039 0.07222 17 A1 0.07277 -0.06932 0.00000 0.08194 18 A2 -0.00817 -0.03534 0.00000 0.08894 19 A3 -0.01867 -0.00585 0.00000 0.10858 20 A4 -0.01601 0.02720 0.00772 0.10981 21 A5 0.01236 0.01823 0.00000 0.11683 22 A6 -0.01600 0.02030 0.00000 0.12339 23 A7 0.00000 0.00000 0.00209 0.13089 24 A8 0.00877 0.00113 0.00000 0.14954 25 A9 -0.00877 -0.00113 0.00000 0.14971 26 A10 -0.07277 0.06932 0.00000 0.16457 27 A11 0.00817 0.03534 0.00000 0.18171 28 A12 0.01867 0.00585 0.00795 0.31027 29 A13 0.01601 -0.02720 0.00000 0.36033 30 A14 -0.01236 -0.01823 0.00000 0.36033 31 A15 0.01600 -0.02030 0.00000 0.36033 32 A16 -0.07277 0.06932 0.00000 0.36068 33 A17 -0.01236 -0.01823 0.00000 0.36068 34 A18 0.01601 -0.02720 0.00000 0.36068 35 A19 0.01867 0.00585 0.00123 0.36091 36 A20 0.00817 0.03534 -0.00096 0.36128 37 A21 0.01600 -0.02030 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00116 0.36392 39 A23 -0.00877 -0.00113 0.00000 0.43084 40 A24 0.00877 0.00113 0.00000 0.45530 41 A25 0.07277 -0.06932 0.00000 0.45530 42 A26 0.01236 0.01823 0.01895 0.47642 43 A27 -0.01601 0.02720 0.000001000.00000 44 A28 -0.01867 -0.00585 0.000001000.00000 45 A29 -0.00817 -0.03534 0.000001000.00000 46 A30 -0.01600 0.02030 0.000001000.00000 47 D1 0.06091 -0.05248 0.000001000.00000 48 D2 0.06271 -0.05225 0.000001000.00000 49 D3 0.05394 -0.01970 0.000001000.00000 50 D4 0.05573 -0.01947 0.000001000.00000 51 D5 -0.01012 -0.03926 0.000001000.00000 52 D6 -0.00833 -0.03902 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03950 0.00760 0.000001000.00000 55 D9 0.09098 -0.16875 0.000001000.00000 56 D10 -0.09098 0.16875 0.000001000.00000 57 D11 -0.05148 0.17636 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03950 -0.00760 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05148 -0.17636 0.000001000.00000 62 D16 0.06091 -0.05248 0.000001000.00000 63 D17 0.05394 -0.01970 0.000001000.00000 64 D18 -0.01012 -0.03926 0.000001000.00000 65 D19 0.06271 -0.05225 0.000001000.00000 66 D20 0.05573 -0.01947 0.000001000.00000 67 D21 -0.00833 -0.03902 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03950 0.00760 0.000001000.00000 70 D24 0.09098 -0.16875 0.000001000.00000 71 D25 -0.09098 0.16875 0.000001000.00000 72 D26 -0.05148 0.17636 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03950 -0.00760 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05148 -0.17636 0.000001000.00000 77 D31 -0.06091 0.05248 0.000001000.00000 78 D32 -0.06271 0.05225 0.000001000.00000 79 D33 0.01012 0.03926 0.000001000.00000 80 D34 0.00833 0.03902 0.000001000.00000 81 D35 -0.05394 0.01970 0.000001000.00000 82 D36 -0.05573 0.01947 0.000001000.00000 83 D37 -0.06091 0.05248 0.000001000.00000 84 D38 0.01012 0.03926 0.000001000.00000 85 D39 -0.05394 0.01970 0.000001000.00000 86 D40 -0.06271 0.05225 0.000001000.00000 87 D41 0.00833 0.03902 0.000001000.00000 88 D42 -0.05573 0.01947 0.000001000.00000 RFO step: Lambda0=1.349048185D-02 Lambda=-7.93840212D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03382006 RMS(Int)= 0.00135134 Iteration 2 RMS(Cart)= 0.00157984 RMS(Int)= 0.00080037 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00080037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080037 ClnCor: largest displacement from symmetrization is 9.90D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62260 0.00679 0.00000 0.00640 0.00672 2.62932 R2 5.75389 0.00714 0.00000 0.15747 0.15719 5.91109 R3 2.03634 0.00076 0.00000 -0.00174 -0.00174 2.03460 R4 2.03256 0.00020 0.00000 -0.00190 -0.00190 2.03066 R5 2.62260 0.00679 0.00000 0.00640 0.00672 2.62932 R6 2.03114 -0.00052 0.00000 0.00131 0.00131 2.03245 R7 5.75389 0.00714 0.00000 0.15745 0.15719 5.91109 R8 2.03634 0.00076 0.00000 -0.00174 -0.00174 2.03460 R9 2.03256 0.00020 0.00000 -0.00190 -0.00190 2.03066 R10 2.62260 0.00679 0.00000 0.00640 0.00672 2.62932 R11 2.03256 0.00020 0.00000 -0.00190 -0.00190 2.03066 R12 2.03634 0.00076 0.00000 -0.00174 -0.00174 2.03460 R13 2.62260 0.00679 0.00000 0.00640 0.00672 2.62932 R14 2.03114 -0.00052 0.00000 0.00131 0.00131 2.03245 R15 2.03256 0.00020 0.00000 -0.00190 -0.00190 2.03066 R16 2.03634 0.00076 0.00000 -0.00174 -0.00174 2.03460 A1 1.04075 -0.00586 0.00000 -0.02952 -0.02891 1.01184 A2 2.05748 0.00356 0.00000 0.01574 0.01378 2.07126 A3 2.04350 0.00093 0.00000 0.02495 0.02359 2.06709 A4 2.52533 -0.00073 0.00000 -0.05654 -0.05655 2.46878 A5 1.70714 0.00050 0.00000 -0.00470 -0.00478 1.70236 A6 1.94770 0.00001 0.00000 0.03389 0.03151 1.97922 A7 2.03501 0.00601 0.00000 0.05940 0.05998 2.09499 A8 2.09842 -0.00318 0.00000 -0.03062 -0.03081 2.06761 A9 2.09842 -0.00318 0.00000 -0.03062 -0.03081 2.06761 A10 1.04075 -0.00586 0.00000 -0.02952 -0.02891 1.01184 A11 2.05748 0.00356 0.00000 0.01574 0.01378 2.07126 A12 2.04350 0.00093 0.00000 0.02495 0.02359 2.06709 A13 2.52533 -0.00073 0.00000 -0.05654 -0.05655 2.46878 A14 1.70714 0.00050 0.00000 -0.00470 -0.00478 1.70236 A15 1.94770 0.00001 0.00000 0.03389 0.03151 1.97922 A16 1.04075 -0.00586 0.00000 -0.02952 -0.02891 1.01184 A17 1.70714 0.00050 0.00000 -0.00470 -0.00478 1.70236 A18 2.52533 -0.00073 0.00000 -0.05654 -0.05655 2.46878 A19 2.04350 0.00093 0.00000 0.02495 0.02359 2.06709 A20 2.05748 0.00356 0.00000 0.01574 0.01378 2.07126 A21 1.94770 0.00001 0.00000 0.03389 0.03151 1.97922 A22 2.03501 0.00601 0.00000 0.05940 0.05998 2.09499 A23 2.09842 -0.00318 0.00000 -0.03062 -0.03081 2.06761 A24 2.09842 -0.00318 0.00000 -0.03062 -0.03081 2.06761 A25 1.04075 -0.00586 0.00000 -0.02952 -0.02891 1.01184 A26 1.70714 0.00050 0.00000 -0.00470 -0.00478 1.70236 A27 2.52533 -0.00073 0.00000 -0.05654 -0.05655 2.46878 A28 2.04350 0.00093 0.00000 0.02495 0.02359 2.06709 A29 2.05748 0.00356 0.00000 0.01574 0.01378 2.07126 A30 1.94770 0.00001 0.00000 0.03389 0.03151 1.97922 D1 0.70453 -0.00086 0.00000 0.04113 0.04121 0.74574 D2 -2.09925 0.00079 0.00000 0.05241 0.05237 -2.04687 D3 3.13866 -0.00348 0.00000 -0.03307 -0.03358 3.10507 D4 0.33488 -0.00182 0.00000 -0.02178 -0.02242 0.31246 D5 -0.74324 0.00254 0.00000 0.08089 0.08166 -0.66158 D6 2.73617 0.00420 0.00000 0.09217 0.09282 2.82899 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.10150 -0.00163 0.00000 -0.03612 -0.03567 1.06583 D9 -1.46002 -0.00128 0.00000 0.01252 0.01275 -1.44728 D10 1.46002 0.00128 0.00000 -0.01252 -0.01275 1.44728 D11 -0.58007 -0.00036 0.00000 -0.04864 -0.04842 -0.62849 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.10150 0.00163 0.00000 0.03612 0.03567 -1.06583 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.58007 0.00036 0.00000 0.04864 0.04842 0.62849 D16 -0.70453 0.00086 0.00000 -0.04113 -0.04121 -0.74574 D17 -3.13866 0.00348 0.00000 0.03306 0.03358 -3.10507 D18 0.74324 -0.00254 0.00000 -0.08089 -0.08166 0.66158 D19 2.09925 -0.00079 0.00000 -0.05241 -0.05237 2.04687 D20 -0.33488 0.00182 0.00000 0.02178 0.02242 -0.31246 D21 -2.73617 -0.00420 0.00000 -0.09217 -0.09282 -2.82899 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.10150 0.00163 0.00000 0.03612 0.03567 -1.06583 D24 1.46002 0.00128 0.00000 -0.01253 -0.01275 1.44728 D25 -1.46002 -0.00128 0.00000 0.01253 0.01275 -1.44728 D26 0.58007 0.00036 0.00000 0.04865 0.04842 0.62849 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.10150 -0.00163 0.00000 -0.03612 -0.03567 1.06583 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.58007 -0.00036 0.00000 -0.04865 -0.04842 -0.62849 D31 0.70453 -0.00086 0.00000 0.04113 0.04121 0.74574 D32 -2.09925 0.00079 0.00000 0.05241 0.05237 -2.04687 D33 -0.74324 0.00254 0.00000 0.08089 0.08166 -0.66158 D34 2.73617 0.00420 0.00000 0.09217 0.09282 2.82899 D35 3.13866 -0.00348 0.00000 -0.03306 -0.03358 3.10507 D36 0.33488 -0.00182 0.00000 -0.02178 -0.02242 0.31246 D37 -0.70453 0.00086 0.00000 -0.04113 -0.04121 -0.74574 D38 0.74324 -0.00254 0.00000 -0.08089 -0.08166 0.66158 D39 -3.13866 0.00348 0.00000 0.03307 0.03358 -3.10507 D40 2.09925 -0.00079 0.00000 -0.05241 -0.05237 2.04687 D41 -2.73617 -0.00420 0.00000 -0.09217 -0.09282 -2.82899 D42 -0.33488 0.00182 0.00000 0.02178 0.02242 -0.31246 Item Value Threshold Converged? Maximum Force 0.007137 0.000450 NO RMS Force 0.002973 0.000300 NO Maximum Displacement 0.091069 0.001800 NO RMS Displacement 0.034210 0.001200 NO Predicted change in Energy=-4.700428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496484 -0.106384 0.441963 2 6 0 -1.122941 0.480384 -0.763065 3 6 0 -0.144031 -0.114076 -1.553176 4 6 0 0.144031 0.114076 1.553176 5 6 0 1.122941 -0.480384 0.763065 6 6 0 1.496484 0.106384 -0.441963 7 1 0 -2.231538 0.389983 1.052312 8 1 0 -1.341858 1.522305 -0.915480 9 1 0 1.341858 -1.522305 0.915480 10 1 0 1.552385 1.178271 -0.493509 11 1 0 2.231538 -0.389983 -1.052312 12 1 0 -1.552385 -1.178271 0.493509 13 1 0 0.152487 0.376424 -2.464602 14 1 0 -0.120691 -1.186413 -1.618527 15 1 0 0.120691 1.186413 1.618527 16 1 0 -0.152487 -0.376424 2.464602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391375 0.000000 3 C 2.410347 1.391375 0.000000 4 C 1.993661 2.665402 3.128012 0.000000 5 C 2.665402 2.880300 2.665402 1.391375 0.000000 6 C 3.128012 2.665402 1.993661 2.410347 1.391375 7 H 1.076666 2.129026 3.376438 2.443423 3.477604 8 H 2.125839 1.075526 2.125839 3.207060 3.592145 9 H 3.207060 3.592145 3.207060 2.125839 1.075526 10 H 3.438175 2.777962 2.381361 2.702756 2.124743 11 H 4.026343 3.477604 2.443423 3.376438 2.129026 12 H 1.074581 2.124743 2.702756 2.381361 2.777962 13 H 3.376438 2.129026 1.076666 4.026343 3.477604 14 H 2.702756 2.124743 1.074581 3.438175 2.777962 15 H 2.381361 2.777962 3.438175 1.074581 2.124743 16 H 2.443423 3.477604 4.026343 1.076666 2.129026 6 7 8 9 10 6 C 0.000000 7 H 4.026343 0.000000 8 H 3.207060 2.438419 0.000000 9 H 2.125839 4.055210 4.452459 0.000000 10 H 1.074581 4.162815 2.945006 3.053307 0.000000 11 H 1.076666 4.995682 4.055210 2.438419 1.798035 12 H 3.438175 1.798035 3.053307 2.945006 4.020831 13 H 2.443423 4.248817 2.438419 4.055210 2.547132 14 H 2.381361 3.751544 3.053307 2.945006 3.107503 15 H 2.702756 2.547132 2.945006 3.053307 2.551569 16 H 3.376438 2.627622 4.055210 2.438419 3.751544 11 12 13 14 15 11 H 0.000000 12 H 4.162815 0.000000 13 H 2.627622 3.751544 0.000000 14 H 2.547132 2.551569 1.798035 0.000000 15 H 3.751544 3.107503 4.162815 4.020831 0.000000 16 H 4.248817 2.547132 4.995682 4.162815 1.798035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.996831 -1.205173 2 6 0 -0.627572 1.296219 0.000000 3 6 0 0.000000 0.996831 1.205173 4 6 0 0.000000 -0.996831 -1.205173 5 6 0 0.627572 -1.296219 0.000000 6 6 0 0.000000 -0.996831 1.205173 7 1 0 -0.519820 1.206601 -2.124408 8 1 0 -1.692604 1.446095 0.000000 9 1 0 1.692604 -1.446095 0.000000 10 1 0 -1.063624 -1.132629 1.275785 11 1 0 0.519820 -1.206601 2.124408 12 1 0 1.063624 1.132629 -1.275785 13 1 0 -0.519820 1.206601 2.124408 14 1 0 1.063624 1.132629 1.275785 15 1 0 -1.063624 -1.132629 -1.275785 16 1 0 0.519820 -1.206601 -2.124408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6034569 4.0706044 2.4856867 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1799592885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (BU) (AG) (AU) (AG) (BU) (AU) (BU) (AG) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619084462 A.U. after 10 cycles Convg = 0.4250D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002915356 -0.000106191 -0.001381466 2 6 0.000290002 -0.000524175 0.000198606 3 6 -0.002363249 -0.000109331 -0.002195934 4 6 0.002363249 0.000109331 0.002195934 5 6 -0.000290002 0.000524175 -0.000198606 6 6 0.002915356 0.000106191 0.001381466 7 1 0.000396549 0.000090633 0.000192308 8 1 0.001043696 0.000377203 0.000706040 9 1 -0.001043696 -0.000377203 -0.000706040 10 1 -0.000967387 0.000067196 -0.000761598 11 1 -0.000396549 -0.000090633 -0.000192308 12 1 0.000967387 -0.000067196 0.000761598 13 1 0.000325811 0.000091035 0.000296660 14 1 0.001065452 -0.000067753 0.000616931 15 1 -0.001065452 0.000067753 -0.000616931 16 1 -0.000325811 -0.000091035 -0.000296660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915356 RMS 0.001049049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000928684 RMS 0.000371248 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00807 0.01399 0.01714 0.02052 Eigenvalues --- 0.02053 0.02179 0.02301 0.02408 0.02818 Eigenvalues --- 0.03094 0.03709 0.03782 0.05983 0.06439 Eigenvalues --- 0.07319 0.08470 0.09030 0.10944 0.11031 Eigenvalues --- 0.11878 0.12516 0.13165 0.15023 0.15038 Eigenvalues --- 0.15705 0.18158 0.31014 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36092 Eigenvalues --- 0.36138 0.36369 0.36397 0.43296 0.45530 Eigenvalues --- 0.45530 0.483111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D26 D15 D11 1 0.27393 0.27393 0.23281 0.23281 0.23281 D30 D25 D9 D10 D24 1 0.23281 0.23077 0.23077 0.23077 0.23077 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9594 Tangent TS vect // Eig F Eigenval 1 R1 0.03232 -0.00501 0.00000 0.01399 2 R2 -0.65914 0.62341 0.00000 0.00807 3 R3 0.00172 0.00000 0.00000 0.00538 4 R4 0.00142 0.00000 0.00254 0.01714 5 R5 -0.03232 0.00501 0.00000 0.02052 6 R6 0.00000 0.00000 0.00000 0.02053 7 R7 0.65914 -0.62341 0.00000 0.02179 8 R8 -0.00172 0.00000 0.00000 0.02301 9 R9 -0.00142 0.00000 -0.00098 0.02408 10 R10 -0.03232 0.00501 0.00076 0.02818 11 R11 -0.00142 0.00000 0.00000 0.03094 12 R12 -0.00172 0.00000 0.00000 0.03709 13 R13 0.03232 -0.00501 0.00000 0.03782 14 R14 0.00000 0.00000 0.00157 0.05983 15 R15 0.00142 0.00000 0.00000 0.06439 16 R16 0.00172 0.00000 -0.00068 0.07319 17 A1 0.07289 -0.07306 0.00000 0.08470 18 A2 -0.00354 -0.02490 0.00000 0.09030 19 A3 -0.01560 -0.00148 0.00044 0.10944 20 A4 -0.01623 0.02539 0.00000 0.11031 21 A5 0.00962 0.01648 0.00000 0.11878 22 A6 -0.01579 0.02012 0.00000 0.12516 23 A7 0.00000 0.00000 0.00014 0.13165 24 A8 0.00858 0.00104 0.00000 0.15023 25 A9 -0.00858 -0.00104 0.00000 0.15038 26 A10 -0.07289 0.07306 0.00000 0.15705 27 A11 0.00354 0.02490 0.00000 0.18158 28 A12 0.01560 0.00148 0.00095 0.31014 29 A13 0.01623 -0.02539 0.00000 0.36033 30 A14 -0.00962 -0.01648 0.00000 0.36033 31 A15 0.01579 -0.02012 0.00000 0.36033 32 A16 -0.07289 0.07306 0.00000 0.36068 33 A17 -0.00962 -0.01648 0.00000 0.36068 34 A18 0.01623 -0.02539 0.00000 0.36068 35 A19 0.01560 0.00148 0.00000 0.36092 36 A20 0.00354 0.02490 -0.00022 0.36138 37 A21 0.01579 -0.02012 0.00000 0.36369 38 A22 0.00000 0.00000 0.00010 0.36397 39 A23 -0.00858 -0.00104 0.00000 0.43296 40 A24 0.00858 0.00104 0.00000 0.45530 41 A25 0.07289 -0.07306 0.00000 0.45530 42 A26 0.00962 0.01648 -0.00019 0.48311 43 A27 -0.01623 0.02539 0.000001000.00000 44 A28 -0.01560 -0.00148 0.000001000.00000 45 A29 -0.00354 -0.02490 0.000001000.00000 46 A30 -0.01579 0.02012 0.000001000.00000 47 D1 0.06089 -0.05521 0.000001000.00000 48 D2 0.06258 -0.05500 0.000001000.00000 49 D3 0.05347 -0.02734 0.000001000.00000 50 D4 0.05516 -0.02713 0.000001000.00000 51 D5 -0.01088 -0.03086 0.000001000.00000 52 D6 -0.00919 -0.03065 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03900 -0.00187 0.000001000.00000 55 D9 0.08829 -0.14043 0.000001000.00000 56 D10 -0.08829 0.14043 0.000001000.00000 57 D11 -0.04929 0.13856 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03900 0.00187 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04929 -0.13856 0.000001000.00000 62 D16 0.06089 -0.05521 0.000001000.00000 63 D17 0.05347 -0.02734 0.000001000.00000 64 D18 -0.01088 -0.03086 0.000001000.00000 65 D19 0.06258 -0.05500 0.000001000.00000 66 D20 0.05516 -0.02713 0.000001000.00000 67 D21 -0.00919 -0.03065 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03900 -0.00187 0.000001000.00000 70 D24 0.08829 -0.14043 0.000001000.00000 71 D25 -0.08829 0.14043 0.000001000.00000 72 D26 -0.04929 0.13856 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03900 0.00187 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04929 -0.13856 0.000001000.00000 77 D31 -0.06089 0.05521 0.000001000.00000 78 D32 -0.06258 0.05500 0.000001000.00000 79 D33 0.01088 0.03086 0.000001000.00000 80 D34 0.00919 0.03065 0.000001000.00000 81 D35 -0.05347 0.02734 0.000001000.00000 82 D36 -0.05516 0.02713 0.000001000.00000 83 D37 -0.06089 0.05521 0.000001000.00000 84 D38 0.01088 0.03086 0.000001000.00000 85 D39 -0.05347 0.02734 0.000001000.00000 86 D40 -0.06258 0.05500 0.000001000.00000 87 D41 0.00919 0.03065 0.000001000.00000 88 D42 -0.05516 0.02713 0.000001000.00000 RFO step: Lambda0=1.398767292D-02 Lambda=-4.77318306D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00964999 RMS(Int)= 0.00017861 Iteration 2 RMS(Cart)= 0.00015495 RMS(Int)= 0.00009883 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009883 ClnCor: largest displacement from symmetrization is 7.66D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62932 -0.00032 0.00000 -0.00607 -0.00610 2.62321 R2 5.91109 0.00093 0.00000 0.02936 0.02939 5.94047 R3 2.03460 -0.00012 0.00000 -0.00162 -0.00162 2.03299 R4 2.03066 0.00005 0.00000 -0.00071 -0.00071 2.02995 R5 2.62932 -0.00032 0.00000 -0.00607 -0.00610 2.62321 R6 2.03245 0.00005 0.00000 0.00103 0.00103 2.03348 R7 5.91109 0.00093 0.00000 0.02934 0.02939 5.94047 R8 2.03460 -0.00012 0.00000 -0.00162 -0.00162 2.03299 R9 2.03066 0.00005 0.00000 -0.00071 -0.00071 2.02995 R10 2.62932 -0.00032 0.00000 -0.00607 -0.00610 2.62321 R11 2.03066 0.00005 0.00000 -0.00071 -0.00071 2.02995 R12 2.03460 -0.00012 0.00000 -0.00162 -0.00162 2.03299 R13 2.62932 -0.00032 0.00000 -0.00607 -0.00610 2.62321 R14 2.03245 0.00005 0.00000 0.00103 0.00103 2.03348 R15 2.03066 0.00005 0.00000 -0.00071 -0.00071 2.02995 R16 2.03460 -0.00012 0.00000 -0.00162 -0.00162 2.03299 A1 1.01184 -0.00020 0.00000 -0.00435 -0.00430 1.00754 A2 2.07126 -0.00002 0.00000 0.00214 0.00201 2.07327 A3 2.06709 0.00035 0.00000 0.01062 0.01046 2.07755 A4 2.46878 -0.00032 0.00000 -0.01722 -0.01726 2.45153 A5 1.70236 -0.00008 0.00000 -0.00470 -0.00475 1.69761 A6 1.97922 0.00016 0.00000 0.00845 0.00810 1.98732 A7 2.09499 0.00076 0.00000 0.00733 0.00727 2.10226 A8 2.06761 -0.00040 0.00000 -0.00462 -0.00460 2.06302 A9 2.06761 -0.00040 0.00000 -0.00462 -0.00460 2.06302 A10 1.01184 -0.00020 0.00000 -0.00434 -0.00430 1.00754 A11 2.07126 -0.00002 0.00000 0.00214 0.00201 2.07327 A12 2.06709 0.00035 0.00000 0.01062 0.01046 2.07755 A13 2.46878 -0.00032 0.00000 -0.01722 -0.01726 2.45153 A14 1.70236 -0.00008 0.00000 -0.00470 -0.00475 1.69761 A15 1.97922 0.00016 0.00000 0.00845 0.00810 1.98732 A16 1.01184 -0.00020 0.00000 -0.00434 -0.00430 1.00754 A17 1.70236 -0.00008 0.00000 -0.00470 -0.00475 1.69761 A18 2.46878 -0.00032 0.00000 -0.01722 -0.01726 2.45153 A19 2.06709 0.00035 0.00000 0.01062 0.01046 2.07755 A20 2.07126 -0.00002 0.00000 0.00214 0.00201 2.07327 A21 1.97922 0.00016 0.00000 0.00845 0.00810 1.98732 A22 2.09499 0.00076 0.00000 0.00733 0.00727 2.10226 A23 2.06761 -0.00040 0.00000 -0.00462 -0.00460 2.06302 A24 2.06761 -0.00040 0.00000 -0.00462 -0.00460 2.06302 A25 1.01184 -0.00020 0.00000 -0.00435 -0.00430 1.00754 A26 1.70236 -0.00008 0.00000 -0.00470 -0.00475 1.69761 A27 2.46878 -0.00032 0.00000 -0.01722 -0.01726 2.45153 A28 2.06709 0.00035 0.00000 0.01062 0.01046 2.07755 A29 2.07126 -0.00002 0.00000 0.00214 0.00201 2.07327 A30 1.97922 0.00016 0.00000 0.00845 0.00810 1.98732 D1 0.74574 0.00016 0.00000 0.01850 0.01847 0.76421 D2 -2.04687 0.00035 0.00000 0.02552 0.02550 -2.02138 D3 3.10507 -0.00024 0.00000 -0.00332 -0.00342 3.10166 D4 0.31246 -0.00005 0.00000 0.00370 0.00362 0.31608 D5 -0.66158 0.00064 0.00000 0.03534 0.03543 -0.62614 D6 2.82899 0.00083 0.00000 0.04236 0.04247 2.87146 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.06583 -0.00050 0.00000 -0.01655 -0.01650 1.04933 D9 -1.44728 -0.00011 0.00000 0.00659 0.00657 -1.44071 D10 1.44728 0.00011 0.00000 -0.00659 -0.00657 1.44071 D11 -0.62849 -0.00039 0.00000 -0.02314 -0.02306 -0.65155 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.06583 0.00050 0.00000 0.01655 0.01650 -1.04933 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.62849 0.00039 0.00000 0.02314 0.02306 0.65155 D16 -0.74574 -0.00016 0.00000 -0.01850 -0.01847 -0.76421 D17 -3.10507 0.00024 0.00000 0.00332 0.00342 -3.10166 D18 0.66158 -0.00064 0.00000 -0.03534 -0.03543 0.62614 D19 2.04687 -0.00035 0.00000 -0.02552 -0.02550 2.02138 D20 -0.31246 0.00005 0.00000 -0.00370 -0.00362 -0.31608 D21 -2.82899 -0.00083 0.00000 -0.04236 -0.04247 -2.87146 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.06583 0.00050 0.00000 0.01655 0.01650 -1.04933 D24 1.44728 0.00011 0.00000 -0.00659 -0.00657 1.44071 D25 -1.44728 -0.00011 0.00000 0.00659 0.00657 -1.44071 D26 0.62849 0.00039 0.00000 0.02315 0.02306 0.65155 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.06583 -0.00050 0.00000 -0.01655 -0.01650 1.04933 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.62849 -0.00039 0.00000 -0.02315 -0.02306 -0.65155 D31 0.74574 0.00016 0.00000 0.01850 0.01847 0.76421 D32 -2.04687 0.00035 0.00000 0.02552 0.02550 -2.02138 D33 -0.66158 0.00064 0.00000 0.03534 0.03543 -0.62614 D34 2.82899 0.00083 0.00000 0.04236 0.04247 2.87146 D35 3.10507 -0.00024 0.00000 -0.00332 -0.00342 3.10166 D36 0.31246 -0.00005 0.00000 0.00370 0.00362 0.31608 D37 -0.74574 -0.00016 0.00000 -0.01850 -0.01847 -0.76421 D38 0.66158 -0.00064 0.00000 -0.03534 -0.03543 0.62614 D39 -3.10507 0.00024 0.00000 0.00332 0.00342 -3.10166 D40 2.04687 -0.00035 0.00000 -0.02552 -0.02550 2.02138 D41 -2.82899 -0.00083 0.00000 -0.04236 -0.04247 -2.87146 D42 -0.31246 0.00005 0.00000 -0.00370 -0.00362 -0.31608 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.038150 0.001800 NO RMS Displacement 0.009632 0.001200 NO Predicted change in Energy=-2.427473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506207 -0.112104 0.435051 2 6 0 -1.122430 0.475312 -0.762698 3 6 0 -0.154073 -0.119794 -1.559618 4 6 0 0.154073 0.119794 1.559618 5 6 0 1.122430 -0.475312 0.762698 6 6 0 1.506207 0.112104 -0.435051 7 1 0 -2.231908 0.390863 1.049664 8 1 0 -1.321670 1.523587 -0.901800 9 1 0 1.321670 -1.523587 0.901800 10 1 0 1.549481 1.183470 -0.499983 11 1 0 2.231908 -0.390863 -1.049664 12 1 0 -1.549481 -1.183470 0.499983 13 1 0 0.149894 0.377317 -2.463969 14 1 0 -0.113620 -1.191637 -1.618200 15 1 0 0.113620 1.191637 1.618200 16 1 0 -0.149894 -0.377317 2.463969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388145 0.000000 3 C 2.409778 1.388145 0.000000 4 C 2.018653 2.673762 3.143563 0.000000 5 C 2.673762 2.875746 2.673762 1.388145 0.000000 6 C 3.143563 2.673762 2.018653 2.409778 1.388145 7 H 1.075810 2.126671 3.374392 2.454880 3.476232 8 H 2.120545 1.076071 2.120545 3.194844 3.569282 9 H 3.194844 3.569282 3.194844 2.120545 1.076071 10 H 3.448193 2.776620 2.392368 2.705647 2.127979 11 H 4.031822 3.476232 2.454880 3.374392 2.126671 12 H 1.074204 2.127979 2.705647 2.392368 2.776620 13 H 3.374392 2.126671 1.075810 4.031822 3.476232 14 H 2.705647 2.127979 1.074204 3.448193 2.776620 15 H 2.392368 2.776620 3.448193 1.074204 2.127979 16 H 2.454880 3.476232 4.031822 1.075810 2.126671 6 7 8 9 10 6 C 0.000000 7 H 4.031822 0.000000 8 H 3.194844 2.433065 0.000000 9 H 2.120545 4.039170 4.418766 0.000000 10 H 1.074204 4.162756 2.919014 3.056968 0.000000 11 H 1.075810 4.994389 4.039170 2.433065 1.801772 12 H 3.448193 1.801772 3.056968 2.919014 4.025657 13 H 2.454880 4.244853 2.433065 4.039170 2.542828 14 H 2.392368 3.756187 3.056968 2.919014 3.107644 15 H 2.705647 2.542828 2.919014 3.056968 2.558996 16 H 3.374392 2.631567 4.039170 2.433065 3.756187 11 12 13 14 15 11 H 0.000000 12 H 4.162756 0.000000 13 H 2.631567 3.756187 0.000000 14 H 2.542828 2.558996 1.801772 0.000000 15 H 3.756187 3.107644 4.162756 4.025657 0.000000 16 H 4.244853 2.542828 4.994389 4.162756 1.801772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009326 -1.204889 2 6 0 -0.628062 1.293451 0.000000 3 6 0 0.000000 1.009326 1.204889 4 6 0 0.000000 -1.009326 -1.204889 5 6 0 0.628062 -1.293451 0.000000 6 6 0 0.000000 -1.009326 1.204889 7 1 0 -0.526121 1.206019 -2.122427 8 1 0 -1.697315 1.414388 0.000000 9 1 0 1.697315 -1.414388 0.000000 10 1 0 -1.064586 -1.131821 1.279498 11 1 0 0.526121 -1.206019 2.122427 12 1 0 1.064586 1.131821 -1.279498 13 1 0 -0.526121 1.206019 2.122427 14 1 0 1.064586 1.131821 1.279498 15 1 0 -1.064586 -1.131821 -1.279498 16 1 0 0.526121 -1.206019 -2.122427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5975447 4.0407540 2.4769302 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9287777267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (BU) (AG) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619305315 A.U. after 10 cycles Convg = 0.1301D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000740882 0.000428642 0.000936468 2 6 -0.000344181 0.000170322 -0.000233968 3 6 0.000597047 0.000421033 -0.001037245 4 6 -0.000597047 -0.000421033 0.001037245 5 6 0.000344181 -0.000170322 0.000233968 6 6 0.000740882 -0.000428642 -0.000936468 7 1 -0.000193175 -0.000229198 0.000359961 8 1 -0.000034126 -0.000205045 -0.000022342 9 1 0.000034126 0.000205045 0.000022342 10 1 -0.000080109 -0.000015778 0.000118094 11 1 0.000193175 0.000229198 -0.000359961 12 1 0.000080109 0.000015778 -0.000118094 13 1 0.000262008 -0.000231787 -0.000311524 14 1 -0.000079974 0.000016689 0.000118060 15 1 0.000079974 -0.000016689 -0.000118060 16 1 -0.000262008 0.000231787 0.000311524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037245 RMS 0.000405443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000857811 RMS 0.000259872 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00821 0.01420 0.01802 0.02117 Eigenvalues --- 0.02120 0.02186 0.02259 0.02325 0.03066 Eigenvalues --- 0.03129 0.03689 0.03755 0.05423 0.06387 Eigenvalues --- 0.07533 0.08533 0.09045 0.09612 0.11070 Eigenvalues --- 0.11917 0.12549 0.13541 0.15004 0.15018 Eigenvalues --- 0.15478 0.18115 0.31264 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36074 Eigenvalues --- 0.36132 0.36369 0.36374 0.43307 0.45530 Eigenvalues --- 0.45530 0.489151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D15 D26 D11 1 0.26943 0.26943 0.23181 0.23181 0.23181 D30 D9 D25 D10 D24 1 0.23181 0.22975 0.22975 0.22975 0.22975 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9683 Tangent TS vect // Eig F Eigenval 1 R1 0.03261 -0.00513 0.00000 0.01420 2 R2 -0.65881 0.63125 0.00000 0.00821 3 R3 0.00171 0.00000 0.00000 0.00537 4 R4 0.00142 0.00000 -0.00002 0.01802 5 R5 -0.03261 0.00513 0.00000 0.02117 6 R6 0.00000 0.00000 0.00000 0.02120 7 R7 0.65881 -0.63125 0.00000 0.02186 8 R8 -0.00171 0.00000 -0.00018 0.02259 9 R9 -0.00142 0.00000 0.00000 0.02325 10 R10 -0.03261 0.00513 0.00000 0.03066 11 R11 -0.00142 0.00000 -0.00011 0.03129 12 R12 -0.00171 0.00000 0.00000 0.03689 13 R13 0.03261 -0.00513 0.00000 0.03755 14 R14 0.00000 0.00000 0.00009 0.05423 15 R15 0.00142 0.00000 0.00000 0.06387 16 R16 0.00171 0.00000 -0.00002 0.07533 17 A1 0.07335 -0.07439 0.00000 0.08533 18 A2 -0.00242 -0.02184 0.00000 0.09045 19 A3 -0.01448 0.00016 0.00140 0.09612 20 A4 -0.01709 0.02462 0.00000 0.11070 21 A5 0.00900 0.01576 0.00000 0.11917 22 A6 -0.01565 0.02013 0.00000 0.12549 23 A7 0.00000 0.00000 -0.00055 0.13541 24 A8 0.00848 0.00104 0.00000 0.15004 25 A9 -0.00848 -0.00104 0.00000 0.15018 26 A10 -0.07335 0.07439 0.00000 0.15478 27 A11 0.00242 0.02184 0.00000 0.18115 28 A12 0.01448 -0.00016 -0.00031 0.31264 29 A13 0.01709 -0.02462 0.00000 0.36033 30 A14 -0.00900 -0.01576 0.00000 0.36033 31 A15 0.01565 -0.02013 0.00000 0.36033 32 A16 -0.07335 0.07439 0.00000 0.36068 33 A17 -0.00900 -0.01576 0.00000 0.36068 34 A18 0.01709 -0.02462 0.00000 0.36068 35 A19 0.01448 -0.00016 0.00030 0.36074 36 A20 0.00242 0.02184 -0.00031 0.36132 37 A21 0.01565 -0.02013 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00032 0.36374 39 A23 -0.00848 -0.00104 0.00000 0.43307 40 A24 0.00848 0.00104 0.00000 0.45530 41 A25 0.07335 -0.07439 0.00000 0.45530 42 A26 0.00900 0.01576 0.00180 0.48915 43 A27 -0.01709 0.02462 0.000001000.00000 44 A28 -0.01448 0.00016 0.000001000.00000 45 A29 -0.00242 -0.02184 0.000001000.00000 46 A30 -0.01565 0.02013 0.000001000.00000 47 D1 0.06190 -0.05682 0.000001000.00000 48 D2 0.06359 -0.05662 0.000001000.00000 49 D3 0.05371 -0.03138 0.000001000.00000 50 D4 0.05540 -0.03117 0.000001000.00000 51 D5 -0.01097 -0.02766 0.000001000.00000 52 D6 -0.00928 -0.02745 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03913 -0.00592 0.000001000.00000 55 D9 0.08776 -0.13239 0.000001000.00000 56 D10 -0.08776 0.13239 0.000001000.00000 57 D11 -0.04863 0.12647 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03913 0.00592 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04863 -0.12647 0.000001000.00000 62 D16 0.06190 -0.05682 0.000001000.00000 63 D17 0.05371 -0.03138 0.000001000.00000 64 D18 -0.01097 -0.02766 0.000001000.00000 65 D19 0.06359 -0.05662 0.000001000.00000 66 D20 0.05540 -0.03117 0.000001000.00000 67 D21 -0.00928 -0.02745 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03913 -0.00592 0.000001000.00000 70 D24 0.08776 -0.13239 0.000001000.00000 71 D25 -0.08776 0.13239 0.000001000.00000 72 D26 -0.04863 0.12647 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03913 0.00592 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04863 -0.12647 0.000001000.00000 77 D31 -0.06190 0.05682 0.000001000.00000 78 D32 -0.06359 0.05662 0.000001000.00000 79 D33 0.01097 0.02766 0.000001000.00000 80 D34 0.00928 0.02745 0.000001000.00000 81 D35 -0.05371 0.03138 0.000001000.00000 82 D36 -0.05540 0.03117 0.000001000.00000 83 D37 -0.06190 0.05682 0.000001000.00000 84 D38 0.01097 0.02766 0.000001000.00000 85 D39 -0.05371 0.03138 0.000001000.00000 86 D40 -0.06359 0.05662 0.000001000.00000 87 D41 0.00928 0.02745 0.000001000.00000 88 D42 -0.05540 0.03117 0.000001000.00000 RFO step: Lambda0=1.420076324D-02 Lambda=-3.23287472D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204488 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 4.83D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62321 0.00086 0.00000 0.00237 0.00237 2.62559 R2 5.94047 0.00056 0.00000 0.00716 0.00716 5.94763 R3 2.03299 0.00023 0.00000 0.00055 0.00055 2.03354 R4 2.02995 -0.00003 0.00000 -0.00005 -0.00005 2.02990 R5 2.62321 0.00086 0.00000 0.00237 0.00237 2.62559 R6 2.03348 -0.00019 0.00000 -0.00045 -0.00045 2.03302 R7 5.94047 0.00056 0.00000 0.00716 0.00716 5.94763 R8 2.03299 0.00023 0.00000 0.00055 0.00055 2.03354 R9 2.02995 -0.00003 0.00000 -0.00005 -0.00005 2.02990 R10 2.62321 0.00086 0.00000 0.00237 0.00237 2.62559 R11 2.02995 -0.00003 0.00000 -0.00005 -0.00005 2.02990 R12 2.03299 0.00023 0.00000 0.00055 0.00055 2.03354 R13 2.62321 0.00086 0.00000 0.00237 0.00237 2.62559 R14 2.03348 -0.00019 0.00000 -0.00045 -0.00045 2.03302 R15 2.02995 -0.00003 0.00000 -0.00005 -0.00005 2.02990 R16 2.03299 0.00023 0.00000 0.00055 0.00055 2.03354 A1 1.00754 -0.00027 0.00000 -0.00028 -0.00029 1.00726 A2 2.07327 0.00036 0.00000 0.00259 0.00259 2.07587 A3 2.07755 -0.00022 0.00000 -0.00189 -0.00189 2.07566 A4 2.45153 0.00029 0.00000 0.00165 0.00165 2.45318 A5 1.69761 -0.00015 0.00000 -0.00133 -0.00133 1.69628 A6 1.98732 -0.00010 0.00000 -0.00080 -0.00080 1.98652 A7 2.10226 0.00012 0.00000 0.00245 0.00245 2.10471 A8 2.06302 -0.00007 0.00000 -0.00107 -0.00107 2.06195 A9 2.06302 -0.00007 0.00000 -0.00107 -0.00107 2.06195 A10 1.00754 -0.00027 0.00000 -0.00028 -0.00029 1.00726 A11 2.07327 0.00036 0.00000 0.00259 0.00259 2.07587 A12 2.07755 -0.00022 0.00000 -0.00189 -0.00189 2.07566 A13 2.45153 0.00029 0.00000 0.00165 0.00165 2.45318 A14 1.69761 -0.00015 0.00000 -0.00133 -0.00133 1.69628 A15 1.98732 -0.00010 0.00000 -0.00080 -0.00080 1.98652 A16 1.00754 -0.00027 0.00000 -0.00028 -0.00029 1.00726 A17 1.69761 -0.00015 0.00000 -0.00133 -0.00133 1.69628 A18 2.45153 0.00029 0.00000 0.00165 0.00165 2.45318 A19 2.07755 -0.00022 0.00000 -0.00189 -0.00189 2.07566 A20 2.07327 0.00036 0.00000 0.00259 0.00259 2.07587 A21 1.98732 -0.00010 0.00000 -0.00080 -0.00080 1.98652 A22 2.10226 0.00012 0.00000 0.00245 0.00245 2.10471 A23 2.06302 -0.00007 0.00000 -0.00107 -0.00107 2.06195 A24 2.06302 -0.00007 0.00000 -0.00107 -0.00107 2.06195 A25 1.00754 -0.00027 0.00000 -0.00028 -0.00029 1.00726 A26 1.69761 -0.00015 0.00000 -0.00133 -0.00133 1.69628 A27 2.45153 0.00029 0.00000 0.00165 0.00165 2.45318 A28 2.07755 -0.00022 0.00000 -0.00189 -0.00189 2.07566 A29 2.07327 0.00036 0.00000 0.00259 0.00259 2.07587 A30 1.98732 -0.00010 0.00000 -0.00080 -0.00080 1.98652 D1 0.76421 -0.00026 0.00000 -0.00164 -0.00164 0.76257 D2 -2.02138 -0.00017 0.00000 -0.00238 -0.00238 -2.02376 D3 3.10166 -0.00008 0.00000 -0.00061 -0.00061 3.10104 D4 0.31608 0.00001 0.00000 -0.00136 -0.00136 0.31472 D5 -0.62614 -0.00003 0.00000 -0.00104 -0.00104 -0.62718 D6 2.87146 0.00006 0.00000 -0.00178 -0.00178 2.86967 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04933 0.00011 0.00000 0.00134 0.00134 1.05067 D9 -1.44071 0.00015 0.00000 0.00315 0.00315 -1.43756 D10 1.44071 -0.00015 0.00000 -0.00315 -0.00315 1.43756 D11 -0.65155 -0.00004 0.00000 -0.00181 -0.00181 -0.65336 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.04933 -0.00011 0.00000 -0.00134 -0.00134 -1.05067 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65155 0.00004 0.00000 0.00181 0.00181 0.65336 D16 -0.76421 0.00026 0.00000 0.00164 0.00164 -0.76257 D17 -3.10166 0.00008 0.00000 0.00061 0.00061 -3.10104 D18 0.62614 0.00003 0.00000 0.00104 0.00104 0.62718 D19 2.02138 0.00017 0.00000 0.00238 0.00238 2.02376 D20 -0.31608 -0.00001 0.00000 0.00136 0.00136 -0.31472 D21 -2.87146 -0.00006 0.00000 0.00178 0.00178 -2.86967 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04933 -0.00011 0.00000 -0.00134 -0.00134 -1.05067 D24 1.44071 -0.00015 0.00000 -0.00315 -0.00315 1.43756 D25 -1.44071 0.00015 0.00000 0.00315 0.00315 -1.43756 D26 0.65155 0.00004 0.00000 0.00181 0.00181 0.65336 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04933 0.00011 0.00000 0.00134 0.00134 1.05067 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65155 -0.00004 0.00000 -0.00181 -0.00181 -0.65336 D31 0.76421 -0.00026 0.00000 -0.00164 -0.00164 0.76257 D32 -2.02138 -0.00017 0.00000 -0.00238 -0.00238 -2.02376 D33 -0.62614 -0.00003 0.00000 -0.00104 -0.00104 -0.62718 D34 2.87146 0.00006 0.00000 -0.00178 -0.00178 2.86967 D35 3.10166 -0.00008 0.00000 -0.00061 -0.00061 3.10104 D36 0.31608 0.00001 0.00000 -0.00136 -0.00136 0.31472 D37 -0.76421 0.00026 0.00000 0.00164 0.00164 -0.76257 D38 0.62614 0.00003 0.00000 0.00104 0.00104 0.62718 D39 -3.10166 0.00008 0.00000 0.00061 0.00061 -3.10104 D40 2.02138 0.00017 0.00000 0.00238 0.00238 2.02376 D41 -2.87146 -0.00006 0.00000 0.00178 0.00178 -2.86967 D42 -0.31608 -0.00001 0.00000 0.00136 0.00136 -0.31472 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.005261 0.001800 NO RMS Displacement 0.002044 0.001200 NO Predicted change in Energy=-1.617300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507946 -0.110822 0.436203 2 6 0 -1.123492 0.475300 -0.763419 3 6 0 -0.153642 -0.118525 -1.561667 4 6 0 0.153642 0.118525 1.561667 5 6 0 1.123492 -0.475300 0.763419 6 6 0 1.507946 0.110822 -0.436203 7 1 0 -2.234005 0.391055 1.051793 8 1 0 -1.324454 1.522845 -0.903684 9 1 0 1.324454 -1.522845 0.903684 10 1 0 1.550830 1.182202 -0.500759 11 1 0 2.234005 -0.391055 -1.051793 12 1 0 -1.550830 -1.182202 0.500759 13 1 0 0.151095 0.377490 -2.466707 14 1 0 -0.113394 -1.190377 -1.619747 15 1 0 0.113394 1.190377 1.619747 16 1 0 -0.151095 -0.377490 2.466707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389401 0.000000 3 C 2.413645 1.389401 0.000000 4 C 2.019937 2.676636 3.147352 0.000000 5 C 2.676636 2.878161 2.676636 1.389401 0.000000 6 C 3.147352 2.676636 2.019937 2.413645 1.389401 7 H 1.076101 2.129631 3.379016 2.456645 3.479442 8 H 2.120810 1.075830 2.120810 3.199193 3.572709 9 H 3.199193 3.572709 3.199193 2.120810 1.075830 10 H 3.450496 2.778615 2.392204 2.708716 2.127927 11 H 4.036690 3.479442 2.456645 3.379016 2.129631 12 H 1.074179 2.127927 2.708716 2.392204 2.778615 13 H 3.379016 2.129631 1.076101 4.036690 3.479442 14 H 2.708716 2.127927 1.074179 3.450496 2.778615 15 H 2.392204 2.778615 3.450496 1.074179 2.127927 16 H 2.456645 3.479442 4.036690 1.076101 2.129631 6 7 8 9 10 6 C 0.000000 7 H 4.036690 0.000000 8 H 3.199193 2.435595 0.000000 9 H 2.120810 4.043214 4.422614 0.000000 10 H 1.074179 4.166691 2.923293 3.056302 0.000000 11 H 1.076101 4.999989 4.043214 2.435595 1.801528 12 H 3.450496 1.801528 3.056302 2.923293 4.026629 13 H 2.456645 4.250733 2.435595 4.043214 2.543968 14 H 2.392204 3.759660 3.056302 2.923293 3.106591 15 H 2.708716 2.543968 2.923293 3.056302 2.561803 16 H 3.379016 2.632710 4.043214 2.435595 3.759660 11 12 13 14 15 11 H 0.000000 12 H 4.166691 0.000000 13 H 2.632710 3.759660 0.000000 14 H 2.543968 2.561803 1.801528 0.000000 15 H 3.759660 3.106591 4.166691 4.026629 0.000000 16 H 4.250733 2.543968 4.999989 4.166691 1.801528 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009968 -1.206822 2 6 0 -0.626455 1.295572 0.000000 3 6 0 0.000000 1.009968 1.206822 4 6 0 0.000000 -1.009968 -1.206822 5 6 0 0.626455 -1.295572 0.000000 6 6 0 0.000000 -1.009968 1.206822 7 1 0 -0.524741 1.207244 -2.125366 8 1 0 -1.695055 1.420094 0.000000 9 1 0 1.695055 -1.420094 0.000000 10 1 0 -1.064774 -1.130921 1.280901 11 1 0 0.524741 -1.207244 2.125366 12 1 0 1.064774 1.130921 -1.280901 13 1 0 -0.524741 1.207244 2.125366 14 1 0 1.064774 1.130921 1.280901 15 1 0 -1.064774 -1.130921 -1.280901 16 1 0 0.524741 -1.207244 -2.125366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5874971 4.0355202 2.4708897 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7418867214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619320557 A.U. after 8 cycles Convg = 0.8510D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000066 0.000142016 -0.000122589 2 6 0.000022614 0.000033149 0.000015201 3 6 -0.000113339 0.000142661 0.000044707 4 6 0.000113339 -0.000142661 -0.000044707 5 6 -0.000022614 -0.000033149 -0.000015201 6 6 -0.000000066 -0.000142016 0.000122589 7 1 0.000018400 -0.000094226 -0.000013091 8 1 -0.000004437 0.000039543 -0.000003160 9 1 0.000004437 -0.000039543 0.000003160 10 1 -0.000063765 0.000048932 0.000029665 11 1 -0.000018400 0.000094226 0.000013091 12 1 0.000063765 -0.000048932 -0.000029665 13 1 -0.000005684 -0.000094089 0.000022437 14 1 -0.000004117 -0.000048546 0.000070475 15 1 0.000004117 0.000048546 -0.000070475 16 1 0.000005684 0.000094089 -0.000022437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142661 RMS 0.000066860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151170 RMS 0.000054087 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 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00820 0.01419 0.01658 0.01909 Eigenvalues --- 0.02116 0.02119 0.02185 0.02325 0.03062 Eigenvalues --- 0.03112 0.03691 0.03752 0.04830 0.06380 Eigenvalues --- 0.07351 0.08505 0.09017 0.10478 0.11079 Eigenvalues --- 0.11925 0.12558 0.13522 0.15013 0.15027 Eigenvalues --- 0.15482 0.18130 0.31032 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36079 Eigenvalues --- 0.36228 0.36369 0.36461 0.43321 0.45530 Eigenvalues --- 0.45530 0.494401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D26 D15 D30 1 0.26961 0.26961 0.23187 0.23187 0.23187 D11 D25 D9 D24 D10 1 0.23187 0.22980 0.22980 0.22980 0.22980 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9684 Tangent TS vect // Eig F Eigenval 1 R1 0.03261 -0.00512 0.00000 0.01419 2 R2 -0.65891 0.63140 0.00000 0.00820 3 R3 0.00171 0.00000 0.00000 0.00537 4 R4 0.00142 0.00000 -0.00010 0.01658 5 R5 -0.03261 0.00512 -0.00002 0.01909 6 R6 0.00000 0.00000 0.00000 0.02116 7 R7 0.65891 -0.63140 0.00000 0.02119 8 R8 -0.00171 0.00000 0.00000 0.02185 9 R9 -0.00142 0.00000 0.00000 0.02325 10 R10 -0.03261 0.00512 0.00000 0.03062 11 R11 -0.00142 0.00000 -0.00002 0.03112 12 R12 -0.00171 0.00000 0.00000 0.03691 13 R13 0.03261 -0.00512 0.00000 0.03752 14 R14 0.00000 0.00000 0.00023 0.04830 15 R15 0.00142 0.00000 0.00000 0.06380 16 R16 0.00171 0.00000 0.00014 0.07351 17 A1 0.07330 -0.07435 0.00000 0.08505 18 A2 -0.00241 -0.02179 0.00000 0.09017 19 A3 -0.01448 0.00020 -0.00016 0.10478 20 A4 -0.01702 0.02457 0.00000 0.11079 21 A5 0.00892 0.01578 0.00000 0.11925 22 A6 -0.01568 0.02016 0.00000 0.12558 23 A7 0.00000 0.00000 -0.00015 0.13522 24 A8 0.00849 0.00104 0.00000 0.15013 25 A9 -0.00849 -0.00104 0.00000 0.15027 26 A10 -0.07330 0.07435 0.00000 0.15482 27 A11 0.00241 0.02179 0.00000 0.18130 28 A12 0.01448 -0.00020 -0.00021 0.31032 29 A13 0.01702 -0.02457 0.00000 0.36033 30 A14 -0.00892 -0.01578 0.00000 0.36033 31 A15 0.01568 -0.02016 0.00000 0.36033 32 A16 -0.07330 0.07435 0.00000 0.36068 33 A17 -0.00892 -0.01578 0.00000 0.36068 34 A18 0.01702 -0.02457 0.00000 0.36068 35 A19 0.01448 -0.00020 0.00000 0.36079 36 A20 0.00241 0.02179 -0.00011 0.36228 37 A21 0.01568 -0.02016 0.00000 0.36369 38 A22 0.00000 0.00000 0.00013 0.36461 39 A23 -0.00849 -0.00104 0.00000 0.43321 40 A24 0.00849 0.00104 0.00000 0.45530 41 A25 0.07330 -0.07435 0.00000 0.45530 42 A26 0.00892 0.01578 -0.00022 0.49440 43 A27 -0.01702 0.02457 0.000001000.00000 44 A28 -0.01448 0.00020 0.000001000.00000 45 A29 -0.00241 -0.02179 0.000001000.00000 46 A30 -0.01568 0.02016 0.000001000.00000 47 D1 0.06159 -0.05654 0.000001000.00000 48 D2 0.06327 -0.05633 0.000001000.00000 49 D3 0.05373 -0.03149 0.000001000.00000 50 D4 0.05542 -0.03129 0.000001000.00000 51 D5 -0.01100 -0.02753 0.000001000.00000 52 D6 -0.00932 -0.02732 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03914 -0.00599 0.000001000.00000 55 D9 0.08781 -0.13238 0.000001000.00000 56 D10 -0.08781 0.13238 0.000001000.00000 57 D11 -0.04867 0.12639 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03914 0.00599 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04867 -0.12639 0.000001000.00000 62 D16 0.06159 -0.05654 0.000001000.00000 63 D17 0.05373 -0.03149 0.000001000.00000 64 D18 -0.01100 -0.02753 0.000001000.00000 65 D19 0.06327 -0.05633 0.000001000.00000 66 D20 0.05542 -0.03129 0.000001000.00000 67 D21 -0.00932 -0.02732 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03914 -0.00599 0.000001000.00000 70 D24 0.08781 -0.13238 0.000001000.00000 71 D25 -0.08781 0.13238 0.000001000.00000 72 D26 -0.04867 0.12639 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03914 0.00599 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04867 -0.12639 0.000001000.00000 77 D31 -0.06159 0.05654 0.000001000.00000 78 D32 -0.06327 0.05633 0.000001000.00000 79 D33 0.01100 0.02753 0.000001000.00000 80 D34 0.00932 0.02732 0.000001000.00000 81 D35 -0.05373 0.03149 0.000001000.00000 82 D36 -0.05542 0.03129 0.000001000.00000 83 D37 -0.06159 0.05654 0.000001000.00000 84 D38 0.01100 0.02753 0.000001000.00000 85 D39 -0.05373 0.03149 0.000001000.00000 86 D40 -0.06327 0.05633 0.000001000.00000 87 D41 0.00932 0.02732 0.000001000.00000 88 D42 -0.05542 0.03129 0.000001000.00000 RFO step: Lambda0=1.418987063D-02 Lambda=-2.75538894D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114771 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 5.17D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62559 -0.00006 0.00000 -0.00029 -0.00029 2.62530 R2 5.94763 -0.00007 0.00000 -0.00087 -0.00087 5.94676 R3 2.03354 -0.00006 0.00000 -0.00019 -0.00019 2.03335 R4 2.02990 0.00004 0.00000 0.00014 0.00014 2.03004 R5 2.62559 -0.00006 0.00000 -0.00029 -0.00029 2.62530 R6 2.03302 0.00004 0.00000 0.00011 0.00011 2.03314 R7 5.94763 -0.00007 0.00000 -0.00087 -0.00087 5.94676 R8 2.03354 -0.00006 0.00000 -0.00019 -0.00019 2.03335 R9 2.02990 0.00004 0.00000 0.00014 0.00014 2.03004 R10 2.62559 -0.00006 0.00000 -0.00029 -0.00029 2.62530 R11 2.02990 0.00004 0.00000 0.00014 0.00014 2.03004 R12 2.03354 -0.00006 0.00000 -0.00019 -0.00019 2.03335 R13 2.62559 -0.00006 0.00000 -0.00029 -0.00029 2.62530 R14 2.03302 0.00004 0.00000 0.00011 0.00011 2.03314 R15 2.02990 0.00004 0.00000 0.00014 0.00014 2.03004 R16 2.03354 -0.00006 0.00000 -0.00019 -0.00019 2.03335 A1 1.00726 0.00009 0.00000 0.00038 0.00038 1.00763 A2 2.07587 -0.00001 0.00000 0.00115 0.00115 2.07702 A3 2.07566 -0.00005 0.00000 -0.00047 -0.00047 2.07519 A4 2.45318 0.00001 0.00000 0.00039 0.00039 2.45357 A5 1.69628 -0.00006 0.00000 -0.00096 -0.00096 1.69532 A6 1.98652 0.00003 0.00000 -0.00031 -0.00031 1.98621 A7 2.10471 -0.00015 0.00000 -0.00122 -0.00122 2.10349 A8 2.06195 0.00008 0.00000 0.00074 0.00074 2.06269 A9 2.06195 0.00008 0.00000 0.00074 0.00074 2.06269 A10 1.00726 0.00009 0.00000 0.00038 0.00038 1.00763 A11 2.07587 -0.00001 0.00000 0.00115 0.00115 2.07702 A12 2.07566 -0.00005 0.00000 -0.00047 -0.00047 2.07519 A13 2.45318 0.00001 0.00000 0.00039 0.00039 2.45357 A14 1.69628 -0.00006 0.00000 -0.00096 -0.00096 1.69532 A15 1.98652 0.00003 0.00000 -0.00031 -0.00031 1.98621 A16 1.00726 0.00009 0.00000 0.00038 0.00038 1.00763 A17 1.69628 -0.00006 0.00000 -0.00096 -0.00096 1.69532 A18 2.45318 0.00001 0.00000 0.00039 0.00039 2.45357 A19 2.07566 -0.00005 0.00000 -0.00047 -0.00047 2.07519 A20 2.07587 -0.00001 0.00000 0.00115 0.00115 2.07702 A21 1.98652 0.00003 0.00000 -0.00031 -0.00031 1.98621 A22 2.10471 -0.00015 0.00000 -0.00122 -0.00122 2.10349 A23 2.06195 0.00008 0.00000 0.00074 0.00074 2.06269 A24 2.06195 0.00008 0.00000 0.00074 0.00074 2.06269 A25 1.00726 0.00009 0.00000 0.00038 0.00038 1.00763 A26 1.69628 -0.00006 0.00000 -0.00096 -0.00096 1.69532 A27 2.45318 0.00001 0.00000 0.00039 0.00039 2.45357 A28 2.07566 -0.00005 0.00000 -0.00047 -0.00047 2.07519 A29 2.07587 -0.00001 0.00000 0.00115 0.00115 2.07702 A30 1.98652 0.00003 0.00000 -0.00031 -0.00031 1.98621 D1 0.76257 0.00005 0.00000 0.00067 0.00067 0.76324 D2 -2.02376 -0.00001 0.00000 -0.00028 -0.00028 -2.02404 D3 3.10104 0.00008 0.00000 0.00081 0.00081 3.10185 D4 0.31472 0.00003 0.00000 -0.00015 -0.00015 0.31457 D5 -0.62718 0.00004 0.00000 0.00137 0.00137 -0.62581 D6 2.86967 -0.00001 0.00000 0.00042 0.00042 2.87009 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.05067 0.00003 0.00000 0.00002 0.00002 1.05069 D9 -1.43756 0.00007 0.00000 0.00213 0.00213 -1.43543 D10 1.43756 -0.00007 0.00000 -0.00213 -0.00213 1.43543 D11 -0.65336 -0.00004 0.00000 -0.00211 -0.00211 -0.65547 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05067 -0.00003 0.00000 -0.00002 -0.00002 -1.05069 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65336 0.00004 0.00000 0.00211 0.00211 0.65547 D16 -0.76257 -0.00005 0.00000 -0.00067 -0.00067 -0.76324 D17 -3.10104 -0.00008 0.00000 -0.00081 -0.00081 -3.10185 D18 0.62718 -0.00004 0.00000 -0.00137 -0.00137 0.62581 D19 2.02376 0.00001 0.00000 0.00028 0.00028 2.02404 D20 -0.31472 -0.00003 0.00000 0.00015 0.00015 -0.31457 D21 -2.86967 0.00001 0.00000 -0.00042 -0.00042 -2.87009 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05067 -0.00003 0.00000 -0.00002 -0.00002 -1.05069 D24 1.43756 -0.00007 0.00000 -0.00213 -0.00213 1.43543 D25 -1.43756 0.00007 0.00000 0.00213 0.00213 -1.43543 D26 0.65336 0.00004 0.00000 0.00211 0.00211 0.65547 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05067 0.00003 0.00000 0.00002 0.00002 1.05069 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65336 -0.00004 0.00000 -0.00211 -0.00211 -0.65547 D31 0.76257 0.00005 0.00000 0.00067 0.00067 0.76324 D32 -2.02376 -0.00001 0.00000 -0.00028 -0.00028 -2.02404 D33 -0.62718 0.00004 0.00000 0.00137 0.00137 -0.62581 D34 2.86967 -0.00001 0.00000 0.00042 0.00042 2.87009 D35 3.10104 0.00008 0.00000 0.00081 0.00081 3.10185 D36 0.31472 0.00003 0.00000 -0.00015 -0.00015 0.31457 D37 -0.76257 -0.00005 0.00000 -0.00067 -0.00067 -0.76324 D38 0.62718 -0.00004 0.00000 -0.00137 -0.00137 0.62581 D39 -3.10104 -0.00008 0.00000 -0.00081 -0.00081 -3.10185 D40 2.02376 0.00001 0.00000 0.00028 0.00028 2.02404 D41 -2.86967 0.00001 0.00000 -0.00042 -0.00042 -2.87009 D42 -0.31472 -0.00003 0.00000 0.00015 0.00015 -0.31457 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003455 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-1.378135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507882 -0.110854 0.435582 2 6 0 -1.123477 0.476226 -0.763412 3 6 0 -0.154195 -0.118553 -1.561377 4 6 0 0.154195 0.118553 1.561377 5 6 0 1.123477 -0.476226 0.763412 6 6 0 1.507882 0.110854 -0.435582 7 1 0 -2.233862 0.389496 1.052335 8 1 0 -1.324326 1.523864 -0.903601 9 1 0 1.324326 -1.523864 0.903601 10 1 0 1.550032 1.182408 -0.498931 11 1 0 2.233862 -0.389496 -1.052335 12 1 0 -1.550032 -1.182408 0.498931 13 1 0 0.151646 0.375929 -2.466766 14 1 0 -0.114797 -1.190571 -1.618327 15 1 0 0.114797 1.190571 1.618327 16 1 0 -0.151646 -0.375929 2.466766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389250 0.000000 3 C 2.412544 1.389250 0.000000 4 C 2.020530 2.676756 3.146889 0.000000 5 C 2.676756 2.878743 2.676756 1.389250 0.000000 6 C 3.146889 2.676756 2.020530 2.412544 1.389250 7 H 1.076002 2.130121 3.378552 2.456695 3.479178 8 H 2.121180 1.075890 2.121180 3.199537 3.573658 9 H 3.199537 3.573658 3.199537 2.121180 1.075890 10 H 3.449156 2.777822 2.392839 2.706476 2.127563 11 H 4.036358 3.479178 2.456695 3.378552 2.130121 12 H 1.074253 2.127563 2.706476 2.392839 2.777822 13 H 3.378552 2.130121 1.076002 4.036358 3.479178 14 H 2.706476 2.127563 1.074253 3.449156 2.777822 15 H 2.392839 2.777822 3.449156 1.074253 2.127563 16 H 2.456695 3.479178 4.036358 1.076002 2.130121 6 7 8 9 10 6 C 0.000000 7 H 4.036358 0.000000 8 H 3.199537 2.437157 0.000000 9 H 2.121180 4.042742 4.423797 0.000000 10 H 1.074253 4.165691 2.922718 3.056460 0.000000 11 H 1.076002 4.999702 4.042742 2.437157 1.801323 12 H 3.449156 1.801323 3.056460 2.922718 4.024733 13 H 2.456695 4.251459 2.437157 4.042742 2.545244 14 H 2.392839 3.757590 3.056460 2.922718 3.107367 15 H 2.706476 2.545244 2.922718 3.056460 2.557879 16 H 3.378552 2.630991 4.042742 2.437157 3.757590 11 12 13 14 15 11 H 0.000000 12 H 4.165691 0.000000 13 H 2.630991 3.757590 0.000000 14 H 2.545244 2.557879 1.801323 0.000000 15 H 3.757590 3.107367 4.165691 4.024733 0.000000 16 H 4.251459 2.545244 4.999702 4.165691 1.801323 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010265 -1.206272 2 6 0 -0.627368 1.295453 0.000000 3 6 0 0.000000 1.010265 1.206272 4 6 0 0.000000 -1.010265 -1.206272 5 6 0 0.627368 -1.295453 0.000000 6 6 0 0.000000 -1.010265 1.206272 7 1 0 -0.523138 1.207002 -2.125730 8 1 0 -1.696044 1.419834 0.000000 9 1 0 1.696044 -1.419834 0.000000 10 1 0 -1.064936 -1.131302 1.278939 11 1 0 0.523138 -1.207002 2.125730 12 1 0 1.064936 1.131302 -1.278939 13 1 0 -0.523138 1.207002 2.125730 14 1 0 1.064936 1.131302 1.278939 15 1 0 -1.064936 -1.131302 -1.278939 16 1 0 0.523138 -1.207002 -2.125730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899011 4.0339117 2.4714684 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7531140590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619322071 A.U. after 8 cycles Convg = 0.1792D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000013549 0.000050799 0.000046317 2 6 -0.000050093 0.000041994 -0.000034119 3 6 0.000038188 0.000050505 -0.000030006 4 6 -0.000038188 -0.000050505 0.000030006 5 6 0.000050093 -0.000041994 0.000034119 6 6 0.000013549 -0.000050799 -0.000046317 7 1 -0.000028092 0.000002903 -0.000035462 8 1 0.000031223 -0.000018825 0.000021238 9 1 -0.000031223 0.000018825 -0.000021238 10 1 -0.000075849 -0.000001990 0.000012344 11 1 0.000028092 -0.000002903 0.000035462 12 1 0.000075849 0.000001990 -0.000012344 13 1 -0.000043333 0.000002989 -0.000012978 14 1 0.000016630 0.000002327 0.000075017 15 1 -0.000016630 -0.000002327 -0.000075017 16 1 0.000043333 -0.000002989 0.000012978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075849 RMS 0.000037061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069074 RMS 0.000026184 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 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00536 0.00821 0.01373 0.01420 0.01966 Eigenvalues --- 0.02119 0.02123 0.02185 0.02327 0.03063 Eigenvalues --- 0.03255 0.03675 0.03694 0.03750 0.06373 Eigenvalues --- 0.07946 0.08489 0.08999 0.10262 0.11081 Eigenvalues --- 0.11926 0.12559 0.13607 0.15015 0.15029 Eigenvalues --- 0.15482 0.18126 0.31253 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36079 Eigenvalues --- 0.36223 0.36369 0.36493 0.43317 0.45530 Eigenvalues --- 0.45530 0.499451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D15 D26 D11 1 0.26966 0.26966 0.23192 0.23192 0.23192 D30 D9 D25 D10 D24 1 0.23192 0.22982 0.22982 0.22982 0.22982 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9687 Tangent TS vect // Eig F Eigenval 1 R1 0.03257 -0.00513 0.00000 0.01420 2 R2 -0.65881 0.63151 0.00000 0.00821 3 R3 0.00171 0.00000 0.00008 0.01373 4 R4 0.00142 0.00000 0.00000 0.00536 5 R5 -0.03257 0.00513 -0.00001 0.01966 6 R6 0.00000 0.00000 0.00000 0.02119 7 R7 0.65881 -0.63151 0.00000 0.02123 8 R8 -0.00171 0.00000 0.00000 0.02185 9 R9 -0.00142 0.00000 0.00000 0.02327 10 R10 -0.03257 0.00513 0.00000 0.03063 11 R11 -0.00142 0.00000 0.00010 0.03255 12 R12 -0.00171 0.00000 -0.00006 0.03675 13 R13 0.03257 -0.00513 0.00000 0.03694 14 R14 0.00000 0.00000 0.00000 0.03750 15 R15 0.00142 0.00000 0.00000 0.06373 16 R16 0.00171 0.00000 -0.00004 0.07946 17 A1 0.07332 -0.07439 0.00000 0.08489 18 A2 -0.00240 -0.02169 0.00000 0.08999 19 A3 -0.01446 0.00028 0.00003 0.10262 20 A4 -0.01717 0.02454 0.00000 0.11081 21 A5 0.00898 0.01576 0.00000 0.11926 22 A6 -0.01568 0.02019 0.00000 0.12559 23 A7 0.00000 0.00000 -0.00019 0.13607 24 A8 0.00843 0.00104 0.00000 0.15015 25 A9 -0.00843 -0.00104 0.00000 0.15029 26 A10 -0.07332 0.07439 0.00000 0.15482 27 A11 0.00240 0.02169 0.00000 0.18126 28 A12 0.01446 -0.00028 0.00000 0.31253 29 A13 0.01717 -0.02454 0.00000 0.36033 30 A14 -0.00898 -0.01576 0.00000 0.36033 31 A15 0.01568 -0.02019 0.00000 0.36033 32 A16 -0.07332 0.07439 0.00000 0.36068 33 A17 -0.00898 -0.01576 0.00000 0.36068 34 A18 0.01717 -0.02454 0.00000 0.36068 35 A19 0.01446 -0.00028 0.00000 0.36079 36 A20 0.00240 0.02169 -0.00001 0.36223 37 A21 0.01568 -0.02019 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00004 0.36493 39 A23 -0.00843 -0.00104 0.00000 0.43317 40 A24 0.00843 0.00104 0.00000 0.45530 41 A25 0.07332 -0.07439 0.00000 0.45530 42 A26 0.00898 0.01576 -0.00004 0.49945 43 A27 -0.01717 0.02454 0.000001000.00000 44 A28 -0.01446 0.00028 0.000001000.00000 45 A29 -0.00240 -0.02169 0.000001000.00000 46 A30 -0.01568 0.02019 0.000001000.00000 47 D1 0.06170 -0.05666 0.000001000.00000 48 D2 0.06337 -0.05645 0.000001000.00000 49 D3 0.05384 -0.03193 0.000001000.00000 50 D4 0.05551 -0.03172 0.000001000.00000 51 D5 -0.01096 -0.02754 0.000001000.00000 52 D6 -0.00928 -0.02734 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03921 -0.00617 0.000001000.00000 55 D9 0.08787 -0.13216 0.000001000.00000 56 D10 -0.08787 0.13216 0.000001000.00000 57 D11 -0.04866 0.12599 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03921 0.00617 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04866 -0.12599 0.000001000.00000 62 D16 0.06170 -0.05666 0.000001000.00000 63 D17 0.05384 -0.03193 0.000001000.00000 64 D18 -0.01096 -0.02754 0.000001000.00000 65 D19 0.06337 -0.05645 0.000001000.00000 66 D20 0.05551 -0.03172 0.000001000.00000 67 D21 -0.00928 -0.02734 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03921 -0.00617 0.000001000.00000 70 D24 0.08787 -0.13216 0.000001000.00000 71 D25 -0.08787 0.13216 0.000001000.00000 72 D26 -0.04866 0.12599 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03921 0.00617 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04866 -0.12599 0.000001000.00000 77 D31 -0.06170 0.05666 0.000001000.00000 78 D32 -0.06337 0.05645 0.000001000.00000 79 D33 0.01096 0.02754 0.000001000.00000 80 D34 0.00928 0.02734 0.000001000.00000 81 D35 -0.05384 0.03193 0.000001000.00000 82 D36 -0.05551 0.03172 0.000001000.00000 83 D37 -0.06170 0.05666 0.000001000.00000 84 D38 0.01096 0.02754 0.000001000.00000 85 D39 -0.05384 0.03193 0.000001000.00000 86 D40 -0.06337 0.05645 0.000001000.00000 87 D41 0.00928 0.02734 0.000001000.00000 88 D42 -0.05551 0.03172 0.000001000.00000 RFO step: Lambda0=1.420048086D-02 Lambda=-1.13196747D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075219 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 1.36D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62530 -0.00002 0.00000 -0.00018 -0.00018 2.62512 R2 5.94676 -0.00001 0.00000 0.00026 0.00026 5.94701 R3 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R4 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R5 2.62530 -0.00002 0.00000 -0.00018 -0.00018 2.62512 R6 2.03314 -0.00003 0.00000 -0.00014 -0.00014 2.03300 R7 5.94676 -0.00001 0.00000 0.00028 0.00026 5.94701 R8 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R9 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R10 2.62530 -0.00002 0.00000 -0.00018 -0.00018 2.62512 R11 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R12 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R13 2.62530 -0.00002 0.00000 -0.00018 -0.00018 2.62512 R14 2.03314 -0.00003 0.00000 -0.00014 -0.00014 2.03300 R15 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R16 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 A1 1.00763 0.00003 0.00000 0.00037 0.00037 1.00801 A2 2.07702 -0.00002 0.00000 0.00026 0.00026 2.07728 A3 2.07519 -0.00002 0.00000 -0.00002 -0.00002 2.07517 A4 2.45357 0.00004 0.00000 0.00118 0.00118 2.45475 A5 1.69532 -0.00007 0.00000 -0.00140 -0.00140 1.69392 A6 1.98621 0.00003 0.00000 -0.00009 -0.00009 1.98612 A7 2.10349 0.00000 0.00000 -0.00016 -0.00016 2.10333 A8 2.06269 0.00000 0.00000 0.00013 0.00013 2.06281 A9 2.06269 0.00000 0.00000 0.00013 0.00013 2.06281 A10 1.00763 0.00003 0.00000 0.00037 0.00037 1.00801 A11 2.07702 -0.00002 0.00000 0.00026 0.00026 2.07728 A12 2.07519 -0.00002 0.00000 -0.00002 -0.00002 2.07517 A13 2.45357 0.00004 0.00000 0.00118 0.00118 2.45475 A14 1.69532 -0.00007 0.00000 -0.00140 -0.00140 1.69392 A15 1.98621 0.00003 0.00000 -0.00009 -0.00009 1.98612 A16 1.00763 0.00003 0.00000 0.00037 0.00037 1.00801 A17 1.69532 -0.00007 0.00000 -0.00140 -0.00140 1.69392 A18 2.45357 0.00004 0.00000 0.00118 0.00118 2.45475 A19 2.07519 -0.00002 0.00000 -0.00002 -0.00002 2.07517 A20 2.07702 -0.00002 0.00000 0.00026 0.00026 2.07728 A21 1.98621 0.00003 0.00000 -0.00009 -0.00009 1.98612 A22 2.10349 0.00000 0.00000 -0.00016 -0.00016 2.10333 A23 2.06269 0.00000 0.00000 0.00013 0.00013 2.06281 A24 2.06269 0.00000 0.00000 0.00013 0.00013 2.06281 A25 1.00763 0.00003 0.00000 0.00037 0.00037 1.00801 A26 1.69532 -0.00007 0.00000 -0.00140 -0.00140 1.69392 A27 2.45357 0.00004 0.00000 0.00118 0.00118 2.45475 A28 2.07519 -0.00002 0.00000 -0.00002 -0.00002 2.07517 A29 2.07702 -0.00002 0.00000 0.00026 0.00026 2.07728 A30 1.98621 0.00003 0.00000 -0.00009 -0.00009 1.98612 D1 0.76324 -0.00004 0.00000 -0.00021 -0.00021 0.76303 D2 -2.02404 -0.00003 0.00000 -0.00054 -0.00054 -2.02458 D3 3.10185 0.00001 0.00000 0.00117 0.00117 3.10302 D4 0.31457 0.00003 0.00000 0.00084 0.00085 0.31541 D5 -0.62581 0.00002 0.00000 0.00144 0.00143 -0.62438 D6 2.87009 0.00003 0.00000 0.00111 0.00111 2.87120 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05069 -0.00002 0.00000 -0.00082 -0.00082 1.04987 D9 -1.43543 -0.00001 0.00000 0.00030 0.00030 -1.43513 D10 1.43543 0.00001 0.00000 -0.00030 -0.00030 1.43513 D11 -0.65547 0.00000 0.00000 -0.00112 -0.00112 -0.65659 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.05069 0.00002 0.00000 0.00082 0.00082 -1.04987 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65547 0.00000 0.00000 0.00112 0.00112 0.65659 D16 -0.76324 0.00004 0.00000 0.00021 0.00021 -0.76303 D17 -3.10185 -0.00001 0.00000 -0.00117 -0.00117 -3.10302 D18 0.62581 -0.00002 0.00000 -0.00144 -0.00143 0.62438 D19 2.02404 0.00003 0.00000 0.00054 0.00054 2.02458 D20 -0.31457 -0.00003 0.00000 -0.00084 -0.00085 -0.31541 D21 -2.87009 -0.00003 0.00000 -0.00111 -0.00111 -2.87120 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.05069 0.00002 0.00000 0.00082 0.00082 -1.04987 D24 1.43543 0.00001 0.00000 -0.00030 -0.00030 1.43513 D25 -1.43543 -0.00001 0.00000 0.00030 0.00030 -1.43513 D26 0.65547 0.00000 0.00000 0.00111 0.00112 0.65659 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05069 -0.00002 0.00000 -0.00082 -0.00082 1.04987 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65547 0.00000 0.00000 -0.00111 -0.00112 -0.65659 D31 0.76324 -0.00004 0.00000 -0.00021 -0.00021 0.76303 D32 -2.02404 -0.00003 0.00000 -0.00054 -0.00054 -2.02458 D33 -0.62581 0.00002 0.00000 0.00144 0.00143 -0.62438 D34 2.87009 0.00003 0.00000 0.00111 0.00111 2.87120 D35 3.10185 0.00001 0.00000 0.00117 0.00117 3.10302 D36 0.31457 0.00003 0.00000 0.00084 0.00085 0.31541 D37 -0.76324 0.00004 0.00000 0.00021 0.00021 -0.76303 D38 0.62581 -0.00002 0.00000 -0.00144 -0.00143 0.62438 D39 -3.10185 -0.00001 0.00000 -0.00117 -0.00117 -3.10302 D40 2.02404 0.00003 0.00000 0.00054 0.00054 2.02458 D41 -2.87009 -0.00003 0.00000 -0.00111 -0.00111 -2.87120 D42 -0.31457 -0.00003 0.00000 -0.00084 -0.00085 -0.31541 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001921 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-5.659508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508082 -0.110290 0.435277 2 6 0 -1.123709 0.476881 -0.763572 3 6 0 -0.154550 -0.117988 -1.561453 4 6 0 0.154550 0.117988 1.561453 5 6 0 1.123709 -0.476881 0.763572 6 6 0 1.508082 0.110290 -0.435277 7 1 0 -2.234791 0.389286 1.051792 8 1 0 -1.324690 1.524404 -0.903850 9 1 0 1.324690 -1.524404 0.903850 10 1 0 1.549015 1.181862 -0.498867 11 1 0 2.234791 -0.389286 -1.051792 12 1 0 -1.549015 -1.181862 0.498867 13 1 0 0.150797 0.375719 -2.467428 14 1 0 -0.114478 -1.190021 -1.617362 15 1 0 0.114478 1.190021 1.617362 16 1 0 -0.150797 -0.375719 2.467428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389155 0.000000 3 C 2.412268 1.389155 0.000000 4 C 2.021070 2.677404 3.147025 0.000000 5 C 2.677404 2.879708 2.677404 1.389155 0.000000 6 C 3.147025 2.677404 2.021070 2.412268 1.389155 7 H 1.075999 2.130193 3.378429 2.458111 3.480351 8 H 2.121113 1.075815 2.121113 3.200606 3.574926 9 H 3.200606 3.574926 3.200606 2.121113 1.075815 10 H 3.447916 2.776783 2.391826 2.705786 2.127455 11 H 4.037117 3.480351 2.458111 3.378429 2.130193 12 H 1.074237 2.127455 2.705786 2.391826 2.776783 13 H 3.378429 2.130193 1.075999 4.037117 3.480351 14 H 2.705786 2.127455 1.074237 3.447916 2.776783 15 H 2.391826 2.776783 3.447916 1.074237 2.127455 16 H 2.458111 3.480351 4.037117 1.075999 2.130193 6 7 8 9 10 6 C 0.000000 7 H 4.037117 0.000000 8 H 3.200606 2.437481 0.000000 9 H 2.121113 4.044009 4.425181 0.000000 10 H 1.074237 4.165322 2.922247 3.056438 0.000000 11 H 1.075999 5.000841 4.044009 2.437481 1.801256 12 H 3.447916 1.801256 3.056438 2.922247 4.022493 13 H 2.458111 4.251603 2.437481 4.044009 2.545606 14 H 2.391826 3.756903 3.056438 2.922247 3.105490 15 H 2.705786 2.545606 2.922247 3.056438 2.556636 16 H 3.378429 2.632924 4.044009 2.437481 3.756903 11 12 13 14 15 11 H 0.000000 12 H 4.165322 0.000000 13 H 2.632924 3.756903 0.000000 14 H 2.545606 2.556636 1.801256 0.000000 15 H 3.756903 3.105490 4.165322 4.022493 0.000000 16 H 4.251603 2.545606 5.000841 4.165322 1.801256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010535 -1.206134 2 6 0 -0.627284 1.296031 0.000000 3 6 0 0.000000 1.010535 1.206134 4 6 0 0.000000 -1.010535 -1.206134 5 6 0 0.627284 -1.296031 0.000000 6 6 0 0.000000 -1.010535 1.206134 7 1 0 -0.522336 1.208403 -2.125801 8 1 0 -1.695790 1.421216 0.000000 9 1 0 1.695790 -1.421216 0.000000 10 1 0 -1.065152 -1.129809 1.278318 11 1 0 0.522336 -1.208403 2.125801 12 1 0 1.065152 1.129809 -1.278318 13 1 0 -0.522336 1.208403 2.125801 14 1 0 1.065152 1.129809 1.278318 15 1 0 -1.065152 -1.129809 -1.278318 16 1 0 0.522336 -1.208403 -2.125801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911255 4.0318453 2.4708489 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7448582189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619321936 A.U. after 8 cycles Convg = 0.3220D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000016060 -0.000153577 0.000144418 2 6 0.000029177 0.000006930 0.000019752 3 6 0.000127652 -0.000154394 -0.000067585 4 6 -0.000127652 0.000154394 0.000067585 5 6 -0.000029177 -0.000006930 -0.000019752 6 6 0.000016060 0.000153577 -0.000144418 7 1 0.000037357 0.000038608 0.000004191 8 1 -0.000005424 0.000026242 -0.000003778 9 1 0.000005424 -0.000026242 0.000003778 10 1 0.000022637 0.000001418 0.000076400 11 1 -0.000037357 -0.000038608 -0.000004191 12 1 -0.000022637 -0.000001418 -0.000076400 13 1 0.000017866 0.000038719 0.000032945 14 1 -0.000079356 -0.000001095 0.000007271 15 1 0.000079356 0.000001095 -0.000007271 16 1 -0.000017866 -0.000038719 -0.000032945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154394 RMS 0.000067680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109438 RMS 0.000046975 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 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00229 0.00536 0.00821 0.01420 0.02062 Eigenvalues --- 0.02118 0.02122 0.02185 0.02327 0.03061 Eigenvalues --- 0.03442 0.03694 0.03746 0.03797 0.06372 Eigenvalues --- 0.08478 0.08786 0.08989 0.11085 0.11843 Eigenvalues --- 0.11929 0.12563 0.14082 0.15016 0.15030 Eigenvalues --- 0.15486 0.18127 0.31188 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36086 Eigenvalues --- 0.36222 0.36369 0.36560 0.43316 0.45530 Eigenvalues --- 0.45530 0.505441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D38 D5 D33 D21 1 -0.26618 -0.26618 0.26618 0.26618 -0.20453 D41 D6 D34 D11 D30 1 -0.20453 0.20453 0.20453 -0.17675 -0.17675 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9686 Tangent TS vect // Eig F Eigenval 1 R1 0.03258 -0.00513 0.00000 0.01420 2 R2 -0.65877 0.63131 0.00000 0.00536 3 R3 0.00171 0.00000 0.00000 0.00821 4 R4 0.00142 0.00000 0.00004 -0.00229 5 R5 -0.03258 0.00513 0.00002 0.02062 6 R6 0.00000 0.00000 0.00000 0.02118 7 R7 0.65877 -0.63131 0.00000 0.02122 8 R8 -0.00171 0.00000 0.00000 0.02185 9 R9 -0.00142 0.00000 0.00000 0.02327 10 R10 -0.03258 0.00513 0.00000 0.03061 11 R11 -0.00142 0.00000 -0.00001 0.03442 12 R12 -0.00171 0.00000 0.00000 0.03694 13 R13 0.03258 -0.00513 0.00000 0.03746 14 R14 0.00000 0.00000 0.00000 0.03797 15 R15 0.00142 0.00000 0.00000 0.06372 16 R16 0.00171 0.00000 0.00000 0.08478 17 A1 0.07335 -0.07440 0.00015 0.08786 18 A2 -0.00248 -0.02174 0.00000 0.08989 19 A3 -0.01440 0.00030 0.00000 0.11085 20 A4 -0.01717 0.02455 -0.00022 0.11843 21 A5 0.00893 0.01581 0.00000 0.11929 22 A6 -0.01567 0.02025 0.00000 0.12563 23 A7 0.00000 0.00000 0.00021 0.14082 24 A8 0.00842 0.00104 0.00000 0.15016 25 A9 -0.00842 -0.00104 0.00000 0.15030 26 A10 -0.07335 0.07440 0.00000 0.15486 27 A11 0.00248 0.02174 0.00000 0.18127 28 A12 0.01440 -0.00030 -0.00011 0.31188 29 A13 0.01717 -0.02455 0.00000 0.36033 30 A14 -0.00893 -0.01581 0.00000 0.36033 31 A15 0.01567 -0.02025 0.00000 0.36033 32 A16 -0.07335 0.07440 0.00000 0.36068 33 A17 -0.00893 -0.01581 0.00000 0.36068 34 A18 0.01717 -0.02455 0.00000 0.36068 35 A19 0.01440 -0.00030 -0.00002 0.36086 36 A20 0.00248 0.02174 0.00000 0.36222 37 A21 0.01567 -0.02025 0.00000 0.36369 38 A22 0.00000 0.00000 0.00005 0.36560 39 A23 -0.00842 -0.00104 0.00000 0.43316 40 A24 0.00842 0.00104 0.00000 0.45530 41 A25 0.07335 -0.07440 0.00000 0.45530 42 A26 0.00893 0.01581 0.00025 0.50544 43 A27 -0.01717 0.02455 0.000001000.00000 44 A28 -0.01440 0.00030 0.000001000.00000 45 A29 -0.00248 -0.02174 0.000001000.00000 46 A30 -0.01567 0.02025 0.000001000.00000 47 D1 0.06168 -0.05663 0.000001000.00000 48 D2 0.06335 -0.05643 0.000001000.00000 49 D3 0.05387 -0.03193 0.000001000.00000 50 D4 0.05554 -0.03172 0.000001000.00000 51 D5 -0.01097 -0.02748 0.000001000.00000 52 D6 -0.00930 -0.02727 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03926 -0.00631 0.000001000.00000 55 D9 0.08795 -0.13249 0.000001000.00000 56 D10 -0.08795 0.13249 0.000001000.00000 57 D11 -0.04869 0.12618 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03926 0.00631 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04869 -0.12618 0.000001000.00000 62 D16 0.06168 -0.05663 0.000001000.00000 63 D17 0.05387 -0.03193 0.000001000.00000 64 D18 -0.01097 -0.02748 0.000001000.00000 65 D19 0.06335 -0.05643 0.000001000.00000 66 D20 0.05554 -0.03172 0.000001000.00000 67 D21 -0.00930 -0.02727 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03926 -0.00631 0.000001000.00000 70 D24 0.08795 -0.13249 0.000001000.00000 71 D25 -0.08795 0.13249 0.000001000.00000 72 D26 -0.04869 0.12618 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03926 0.00631 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04869 -0.12618 0.000001000.00000 77 D31 -0.06168 0.05663 0.000001000.00000 78 D32 -0.06335 0.05643 0.000001000.00000 79 D33 0.01097 0.02748 0.000001000.00000 80 D34 0.00930 0.02727 0.000001000.00000 81 D35 -0.05387 0.03193 0.000001000.00000 82 D36 -0.05554 0.03172 0.000001000.00000 83 D37 -0.06168 0.05663 0.000001000.00000 84 D38 0.01097 0.02748 0.000001000.00000 85 D39 -0.05387 0.03193 0.000001000.00000 86 D40 -0.06335 0.05643 0.000001000.00000 87 D41 0.00930 0.02727 0.000001000.00000 88 D42 -0.05554 0.03172 0.000001000.00000 RFO step: Lambda0=1.420215434D-02 Lambda=-4.55932439D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08766198 RMS(Int)= 0.00659439 Iteration 2 RMS(Cart)= 0.00689271 RMS(Int)= 0.00156664 Iteration 3 RMS(Cart)= 0.00004002 RMS(Int)= 0.00156627 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00156627 ClnCor: largest displacement from symmetrization is 2.78D-06 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62512 0.00011 0.00000 -0.00119 -0.00306 2.62206 R2 5.94701 -0.00007 0.00000 0.06195 0.06358 6.01060 R3 2.03334 0.00000 0.00000 -0.00384 -0.00384 2.02950 R4 2.03001 0.00000 0.00000 -0.00293 -0.00293 2.02709 R5 2.62512 0.00011 0.00000 -0.00119 -0.00306 2.62206 R6 2.03300 0.00003 0.00000 0.00072 0.00072 2.03372 R7 5.94701 -0.00007 0.00000 0.06195 0.06358 6.01060 R8 2.03334 0.00000 0.00000 -0.00384 -0.00384 2.02950 R9 2.03001 0.00000 0.00000 -0.00293 -0.00293 2.02709 R10 2.62512 0.00011 0.00000 -0.00119 -0.00306 2.62206 R11 2.03001 0.00000 0.00000 -0.00293 -0.00293 2.02709 R12 2.03334 0.00000 0.00000 -0.00384 -0.00384 2.02950 R13 2.62512 0.00011 0.00000 -0.00119 -0.00306 2.62206 R14 2.03300 0.00003 0.00000 0.00072 0.00072 2.03372 R15 2.03001 0.00000 0.00000 -0.00293 -0.00293 2.02709 R16 2.03334 0.00000 0.00000 -0.00384 -0.00384 2.02950 A1 1.00801 -0.00007 0.00000 -0.02273 -0.02448 0.98353 A2 2.07728 0.00004 0.00000 0.09417 0.09444 2.17171 A3 2.07517 -0.00004 0.00000 -0.04489 -0.04828 2.02689 A4 2.45475 -0.00005 0.00000 -0.00055 -0.00146 2.45330 A5 1.69392 0.00005 0.00000 -0.07885 -0.08058 1.61334 A6 1.98612 0.00002 0.00000 0.01645 0.01234 1.99846 A7 2.10333 -0.00007 0.00000 -0.03187 -0.03493 2.06840 A8 2.06281 0.00004 0.00000 0.02250 0.02355 2.08636 A9 2.06281 0.00004 0.00000 0.02250 0.02355 2.08636 A10 1.00801 -0.00007 0.00000 -0.02273 -0.02448 0.98353 A11 2.07728 0.00004 0.00000 0.09417 0.09444 2.17171 A12 2.07517 -0.00004 0.00000 -0.04489 -0.04828 2.02689 A13 2.45475 -0.00005 0.00000 -0.00055 -0.00146 2.45330 A14 1.69392 0.00005 0.00000 -0.07885 -0.08058 1.61334 A15 1.98612 0.00002 0.00000 0.01645 0.01234 1.99846 A16 1.00801 -0.00007 0.00000 -0.02273 -0.02448 0.98353 A17 1.69392 0.00005 0.00000 -0.07885 -0.08058 1.61334 A18 2.45475 -0.00005 0.00000 -0.00055 -0.00146 2.45330 A19 2.07517 -0.00004 0.00000 -0.04489 -0.04828 2.02689 A20 2.07728 0.00004 0.00000 0.09417 0.09444 2.17171 A21 1.98612 0.00002 0.00000 0.01645 0.01234 1.99846 A22 2.10333 -0.00007 0.00000 -0.03187 -0.03493 2.06840 A23 2.06281 0.00004 0.00000 0.02250 0.02355 2.08636 A24 2.06281 0.00004 0.00000 0.02250 0.02355 2.08636 A25 1.00801 -0.00007 0.00000 -0.02273 -0.02448 0.98353 A26 1.69392 0.00005 0.00000 -0.07885 -0.08058 1.61334 A27 2.45475 -0.00005 0.00000 -0.00055 -0.00146 2.45330 A28 2.07517 -0.00004 0.00000 -0.04489 -0.04828 2.02689 A29 2.07728 0.00004 0.00000 0.09417 0.09444 2.17171 A30 1.98612 0.00002 0.00000 0.01645 0.01234 1.99846 D1 0.76303 0.00007 0.00000 0.10998 0.10934 0.87237 D2 -2.02458 0.00005 0.00000 0.06390 0.06407 -1.96051 D3 3.10302 -0.00002 0.00000 0.07355 0.07241 -3.10775 D4 0.31541 -0.00004 0.00000 0.02747 0.02714 0.34255 D5 -0.62438 0.00001 0.00000 0.19948 0.19897 -0.42540 D6 2.87120 -0.00001 0.00000 0.15340 0.15370 3.02490 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04987 0.00007 0.00000 -0.00275 -0.00411 1.04576 D9 -1.43513 0.00001 0.00000 0.12921 0.12730 -1.30782 D10 1.43513 -0.00001 0.00000 -0.12921 -0.12730 1.30782 D11 -0.65659 0.00005 0.00000 -0.13196 -0.13141 -0.78800 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04987 -0.00007 0.00000 0.00275 0.00411 -1.04576 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65659 -0.00005 0.00000 0.13196 0.13141 0.78800 D16 -0.76303 -0.00007 0.00000 -0.10998 -0.10934 -0.87237 D17 -3.10302 0.00002 0.00000 -0.07355 -0.07241 3.10775 D18 0.62438 -0.00001 0.00000 -0.19948 -0.19897 0.42540 D19 2.02458 -0.00005 0.00000 -0.06390 -0.06407 1.96051 D20 -0.31541 0.00004 0.00000 -0.02747 -0.02714 -0.34255 D21 -2.87120 0.00001 0.00000 -0.15340 -0.15370 -3.02490 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04987 -0.00007 0.00000 0.00275 0.00411 -1.04576 D24 1.43513 -0.00001 0.00000 -0.12921 -0.12730 1.30782 D25 -1.43513 0.00001 0.00000 0.12921 0.12730 -1.30782 D26 0.65659 -0.00005 0.00000 0.13196 0.13141 0.78800 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.04987 0.00007 0.00000 -0.00275 -0.00411 1.04576 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.65659 0.00005 0.00000 -0.13196 -0.13141 -0.78800 D31 0.76303 0.00007 0.00000 0.10998 0.10934 0.87237 D32 -2.02458 0.00005 0.00000 0.06390 0.06407 -1.96051 D33 -0.62438 0.00001 0.00000 0.19948 0.19897 -0.42540 D34 2.87120 -0.00001 0.00000 0.15340 0.15370 3.02490 D35 3.10302 -0.00002 0.00000 0.07355 0.07241 -3.10775 D36 0.31541 -0.00004 0.00000 0.02747 0.02714 0.34255 D37 -0.76303 -0.00007 0.00000 -0.10998 -0.10934 -0.87237 D38 0.62438 -0.00001 0.00000 -0.19948 -0.19897 0.42540 D39 -3.10302 0.00002 0.00000 -0.07355 -0.07241 3.10775 D40 2.02458 -0.00005 0.00000 -0.06390 -0.06407 1.96051 D41 -2.87120 0.00001 0.00000 -0.15340 -0.15370 -3.02490 D42 -0.31541 0.00004 0.00000 -0.02747 -0.02714 -0.34255 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.228576 0.001800 NO RMS Displacement 0.088163 0.001200 NO Predicted change in Energy=-6.257337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532492 -0.136825 0.402387 2 6 0 -1.093305 0.511430 -0.743095 3 6 0 -0.194236 -0.144436 -1.571807 4 6 0 0.194236 0.144436 1.571807 5 6 0 1.093305 -0.511430 0.743095 6 6 0 1.532492 0.136825 -0.402387 7 1 0 -2.248124 0.268592 1.092975 8 1 0 -1.213098 1.577532 -0.828410 9 1 0 1.213098 -1.577532 0.828410 10 1 0 1.488720 1.208478 -0.384997 11 1 0 2.248124 -0.268592 -1.092975 12 1 0 -1.488720 -1.208478 0.384997 13 1 0 0.183682 0.254761 -2.494425 14 1 0 -0.198018 -1.215819 -1.519046 15 1 0 0.198018 1.215819 1.519046 16 1 0 -0.183682 -0.254761 2.494425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387534 0.000000 3 C 2.385043 1.387534 0.000000 4 C 2.104338 2.674176 3.180672 0.000000 5 C 2.674176 2.834830 2.674176 1.387534 0.000000 6 C 3.180672 2.674176 2.104338 2.385043 1.387534 7 H 1.073966 2.182597 3.389707 2.491950 3.449057 8 H 2.134453 1.076198 2.134453 3.129760 3.486098 9 H 3.129760 3.486098 3.129760 2.134453 1.076198 10 H 3.399637 2.698325 2.463988 2.576229 2.094523 11 H 4.067742 3.449057 2.491950 3.389707 2.182597 12 H 1.072688 2.094523 2.576229 2.463988 2.698325 13 H 3.389707 2.182597 1.073966 4.067742 3.449057 14 H 2.576229 2.094523 1.072688 3.399637 2.698325 15 H 2.463988 2.698325 3.399637 1.072688 2.094523 16 H 2.491950 3.449057 4.067742 1.073966 2.182597 6 7 8 9 10 6 C 0.000000 7 H 4.067742 0.000000 8 H 3.129760 2.544862 0.000000 9 H 2.134453 3.931695 4.311137 0.000000 10 H 1.072688 4.126959 2.762722 3.051257 0.000000 11 H 1.073966 5.028240 3.931695 2.544862 1.805454 12 H 3.399637 1.805454 3.051257 2.762722 3.911484 13 H 2.491950 4.333972 2.544862 3.931695 2.657515 14 H 2.463988 3.637178 3.051257 2.762722 3.163600 15 H 2.576229 2.657515 2.762722 3.051257 2.300292 16 H 3.389707 2.549486 3.931695 2.544862 3.637178 11 12 13 14 15 11 H 0.000000 12 H 4.126959 0.000000 13 H 2.549486 3.637178 0.000000 14 H 2.657515 2.300292 1.805454 0.000000 15 H 3.637178 3.163600 4.126959 3.911484 0.000000 16 H 4.333972 2.657515 5.028240 4.126959 1.805454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.052169 -1.192522 2 6 0 -0.683531 1.241713 0.000000 3 6 0 0.000000 1.052169 1.192522 4 6 0 0.000000 -1.052169 -1.192522 5 6 0 0.683531 -1.241713 0.000000 6 6 0 0.000000 -1.052169 1.192522 7 1 0 -0.426081 1.201426 -2.166986 8 1 0 -1.759724 1.244929 0.000000 9 1 0 1.759724 -1.244929 0.000000 10 1 0 -1.065448 -1.169150 1.150146 11 1 0 0.426081 -1.201426 2.166986 12 1 0 1.065448 1.169150 -1.150146 13 1 0 -0.426081 1.201426 2.166986 14 1 0 1.065448 1.169150 1.150146 15 1 0 -1.065448 -1.169150 -1.150146 16 1 0 0.426081 -1.201426 -2.166986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6015045 3.9681282 2.4947265 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5971896934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.611362995 A.U. after 10 cycles Convg = 0.8884D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.012053653 0.003513159 0.000697172 2 6 -0.011221772 -0.000631743 -0.007604514 3 6 0.005123963 0.003552570 0.010919851 4 6 -0.005123963 -0.003552570 -0.010919851 5 6 0.011221772 0.000631743 0.007604514 6 6 -0.012053653 -0.003513159 -0.000697172 7 1 -0.000408041 0.004523436 -0.004281524 8 1 -0.002456388 -0.001328631 -0.001660000 9 1 0.002456388 0.001328631 0.001660000 10 1 0.003486167 0.001432556 -0.002932834 11 1 0.000408041 -0.004523436 0.004281524 12 1 -0.003486167 -0.001432556 0.002932834 13 1 -0.004111995 0.004544501 0.001182549 14 1 0.001428146 -0.001460505 -0.004316760 15 1 -0.001428146 0.001460505 0.004316760 16 1 0.004111995 -0.004544501 -0.001182549 ------------------------------------------------------------------- Cartesian Forces: Max 0.012053653 RMS 0.005141666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008345380 RMS 0.004238828 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00521 0.00892 0.01420 0.01466 0.02075 Eigenvalues --- 0.02154 0.02333 0.02349 0.02409 0.03097 Eigenvalues --- 0.03485 0.03618 0.03704 0.04126 0.05842 Eigenvalues --- 0.07750 0.07969 0.09265 0.11646 0.12374 Eigenvalues --- 0.12397 0.12745 0.14629 0.15158 0.15171 Eigenvalues --- 0.15222 0.17730 0.30757 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36094 Eigenvalues --- 0.36229 0.36369 0.36552 0.43040 0.45530 Eigenvalues --- 0.45530 0.513311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D26 D15 D30 1 0.26652 0.26652 0.23322 0.23322 0.23322 D11 D25 D9 D10 D24 1 0.23322 0.22927 0.22927 0.22927 0.22927 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9893 Tangent TS vect // Eig F Eigenval 1 R1 0.03075 -0.00494 0.00000 0.01466 2 R2 -0.65172 0.64152 0.00000 0.00892 3 R3 0.00170 0.00000 -0.00953 0.01420 4 R4 0.00141 0.00000 0.00000 0.00521 5 R5 -0.03075 0.00494 0.00221 0.02075 6 R6 0.00000 0.00000 0.00000 0.02154 7 R7 0.65172 -0.64152 0.00000 0.02333 8 R8 -0.00170 0.00000 0.00000 0.02349 9 R9 -0.00141 0.00000 0.00000 0.02409 10 R10 -0.03075 0.00494 0.00000 0.03097 11 R11 -0.00141 0.00000 0.00000 0.03485 12 R12 -0.00170 0.00000 0.00184 0.03618 13 R13 0.03075 -0.00494 0.00000 0.03704 14 R14 0.00000 0.00000 0.00903 0.04126 15 R15 0.00141 0.00000 0.00000 0.05842 16 R16 0.00170 0.00000 0.00000 0.07750 17 A1 0.07263 -0.07519 0.00000 0.07969 18 A2 0.00147 -0.01282 -0.00995 0.09265 19 A3 -0.00922 0.00733 0.00000 0.11646 20 A4 -0.02795 0.02092 0.00000 0.12374 21 A5 0.01378 0.01025 0.01299 0.12397 22 A6 -0.01655 0.01885 0.00000 0.12745 23 A7 0.00000 0.00000 0.00000 0.14629 24 A8 0.00377 0.00117 0.00000 0.15158 25 A9 -0.00377 -0.00117 0.00000 0.15171 26 A10 -0.07263 0.07519 -0.02404 0.15222 27 A11 -0.00147 0.01282 0.00000 0.17730 28 A12 0.00922 -0.00733 0.00796 0.30757 29 A13 0.02795 -0.02092 0.00000 0.36033 30 A14 -0.01378 -0.01025 0.00000 0.36033 31 A15 0.01655 -0.01885 0.00000 0.36033 32 A16 -0.07263 0.07519 0.00000 0.36068 33 A17 -0.01378 -0.01025 0.00000 0.36068 34 A18 0.02795 -0.02092 0.00000 0.36068 35 A19 0.00922 -0.00733 0.00222 0.36094 36 A20 -0.00147 0.01282 -0.00255 0.36229 37 A21 0.01655 -0.01885 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00096 0.36552 39 A23 -0.00377 -0.00117 0.00000 0.43040 40 A24 0.00377 0.00117 0.00000 0.45530 41 A25 0.07263 -0.07519 0.00000 0.45530 42 A26 0.01378 0.01025 -0.02188 0.51331 43 A27 -0.02795 0.02092 0.000001000.00000 44 A28 -0.00922 0.00733 0.000001000.00000 45 A29 0.00147 -0.01282 0.000001000.00000 46 A30 -0.01655 0.01885 0.000001000.00000 47 D1 0.07156 -0.06751 0.000001000.00000 48 D2 0.07224 -0.06730 0.000001000.00000 49 D3 0.05987 -0.06223 0.000001000.00000 50 D4 0.06055 -0.06202 0.000001000.00000 51 D5 -0.00575 -0.02335 0.000001000.00000 52 D6 -0.00507 -0.02314 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04619 -0.02680 0.000001000.00000 55 D9 0.09094 -0.10948 0.000001000.00000 56 D10 -0.09094 0.10948 0.000001000.00000 57 D11 -0.04475 0.08268 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04619 0.02680 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04475 -0.08268 0.000001000.00000 62 D16 0.07156 -0.06751 0.000001000.00000 63 D17 0.05987 -0.06223 0.000001000.00000 64 D18 -0.00575 -0.02335 0.000001000.00000 65 D19 0.07224 -0.06730 0.000001000.00000 66 D20 0.06055 -0.06202 0.000001000.00000 67 D21 -0.00507 -0.02314 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.04619 -0.02680 0.000001000.00000 70 D24 0.09094 -0.10948 0.000001000.00000 71 D25 -0.09094 0.10948 0.000001000.00000 72 D26 -0.04475 0.08268 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.04619 0.02680 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04475 -0.08268 0.000001000.00000 77 D31 -0.07156 0.06751 0.000001000.00000 78 D32 -0.07224 0.06730 0.000001000.00000 79 D33 0.00575 0.02335 0.000001000.00000 80 D34 0.00507 0.02314 0.000001000.00000 81 D35 -0.05987 0.06223 0.000001000.00000 82 D36 -0.06055 0.06202 0.000001000.00000 83 D37 -0.07156 0.06751 0.000001000.00000 84 D38 0.00575 0.02335 0.000001000.00000 85 D39 -0.05987 0.06223 0.000001000.00000 86 D40 -0.07224 0.06730 0.000001000.00000 87 D41 0.00507 0.02314 0.000001000.00000 88 D42 -0.06055 0.06202 0.000001000.00000 RFO step: Lambda0=1.466434445D-02 Lambda=-1.20564368D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06711258 RMS(Int)= 0.00317227 Iteration 2 RMS(Cart)= 0.00407199 RMS(Int)= 0.00063835 Iteration 3 RMS(Cart)= 0.00001258 RMS(Int)= 0.00063820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063820 ClnCor: largest displacement from symmetrization is 6.38D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62206 -0.00835 0.00000 -0.00322 -0.00436 2.61770 R2 6.01060 0.00524 0.00000 -0.01687 -0.01603 5.99457 R3 2.02950 -0.00077 0.00000 0.00106 0.00106 2.03056 R4 2.02709 0.00124 0.00000 0.00258 0.00258 2.02967 R5 2.62206 -0.00835 0.00000 -0.00323 -0.00436 2.61770 R6 2.03372 -0.00091 0.00000 -0.00043 -0.00043 2.03329 R7 6.01060 0.00524 0.00000 -0.01570 -0.01603 5.99457 R8 2.02950 -0.00077 0.00000 0.00106 0.00106 2.03056 R9 2.02709 0.00124 0.00000 0.00258 0.00258 2.02967 R10 2.62206 -0.00835 0.00000 -0.00323 -0.00436 2.61770 R11 2.02709 0.00124 0.00000 0.00258 0.00258 2.02967 R12 2.02950 -0.00077 0.00000 0.00106 0.00106 2.03056 R13 2.62206 -0.00835 0.00000 -0.00322 -0.00436 2.61770 R14 2.03372 -0.00091 0.00000 -0.00043 -0.00043 2.03329 R15 2.02709 0.00124 0.00000 0.00258 0.00258 2.02967 R16 2.02950 -0.00077 0.00000 0.00106 0.00106 2.03056 A1 0.98353 0.00645 0.00000 0.02441 0.02315 1.00667 A2 2.17171 -0.00677 0.00000 -0.06722 -0.06697 2.10475 A3 2.02689 0.00488 0.00000 0.04559 0.04452 2.07141 A4 2.45330 0.00088 0.00000 -0.00373 -0.00364 2.44966 A5 1.61334 -0.00132 0.00000 0.04500 0.04441 1.65774 A6 1.99846 0.00030 0.00000 -0.00427 -0.00518 1.99328 A7 2.06840 0.00656 0.00000 0.03534 0.03346 2.10186 A8 2.08636 -0.00378 0.00000 -0.02292 -0.02233 2.06403 A9 2.08636 -0.00378 0.00000 -0.02291 -0.02233 2.06403 A10 0.98353 0.00645 0.00000 0.02428 0.02315 1.00667 A11 2.17171 -0.00677 0.00000 -0.06724 -0.06697 2.10475 A12 2.02689 0.00488 0.00000 0.04560 0.04452 2.07141 A13 2.45330 0.00088 0.00000 -0.00369 -0.00364 2.44966 A14 1.61334 -0.00132 0.00000 0.04501 0.04441 1.65774 A15 1.99846 0.00030 0.00000 -0.00423 -0.00518 1.99328 A16 0.98353 0.00645 0.00000 0.02428 0.02315 1.00667 A17 1.61334 -0.00132 0.00000 0.04501 0.04441 1.65774 A18 2.45330 0.00088 0.00000 -0.00369 -0.00364 2.44966 A19 2.02689 0.00488 0.00000 0.04560 0.04452 2.07141 A20 2.17171 -0.00677 0.00000 -0.06724 -0.06697 2.10475 A21 1.99846 0.00030 0.00000 -0.00423 -0.00518 1.99328 A22 2.06840 0.00656 0.00000 0.03534 0.03346 2.10186 A23 2.08636 -0.00378 0.00000 -0.02291 -0.02233 2.06403 A24 2.08636 -0.00378 0.00000 -0.02292 -0.02233 2.06403 A25 0.98353 0.00645 0.00000 0.02441 0.02315 1.00667 A26 1.61334 -0.00132 0.00000 0.04500 0.04441 1.65774 A27 2.45330 0.00088 0.00000 -0.00373 -0.00364 2.44966 A28 2.02689 0.00488 0.00000 0.04559 0.04452 2.07141 A29 2.17171 -0.00677 0.00000 -0.06722 -0.06697 2.10475 A30 1.99846 0.00030 0.00000 -0.00427 -0.00518 1.99328 D1 0.87237 -0.00750 0.00000 -0.07694 -0.07725 0.79512 D2 -1.96051 -0.00326 0.00000 -0.03553 -0.03529 -1.99580 D3 -3.10775 -0.00243 0.00000 -0.05495 -0.05565 3.11979 D4 0.34255 0.00182 0.00000 -0.01353 -0.01369 0.32887 D5 -0.42540 -0.00611 0.00000 -0.11862 -0.11919 -0.54460 D6 3.02490 -0.00187 0.00000 -0.07721 -0.07723 2.94767 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04576 -0.00490 0.00000 -0.01516 -0.01594 1.02982 D9 -1.30782 -0.00429 0.00000 -0.08087 -0.08165 -1.38947 D10 1.30782 0.00429 0.00000 0.08087 0.08165 1.38947 D11 -0.78800 -0.00060 0.00000 0.06571 0.06570 -0.72230 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04576 0.00490 0.00000 0.01516 0.01594 -1.02982 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.78800 0.00060 0.00000 -0.06571 -0.06570 0.72230 D16 -0.87237 0.00750 0.00000 0.07707 0.07725 -0.79512 D17 3.10775 0.00243 0.00000 0.05506 0.05565 -3.11979 D18 0.42540 0.00611 0.00000 0.11866 0.11919 0.54460 D19 1.96051 0.00326 0.00000 0.03565 0.03529 1.99580 D20 -0.34255 -0.00182 0.00000 0.01365 0.01369 -0.32887 D21 -3.02490 0.00187 0.00000 0.07725 0.07723 -2.94767 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04576 0.00490 0.00000 0.01521 0.01594 -1.02982 D24 1.30782 0.00429 0.00000 0.08107 0.08165 1.38947 D25 -1.30782 -0.00429 0.00000 -0.08107 -0.08165 -1.38947 D26 0.78800 0.00060 0.00000 -0.06586 -0.06570 0.72230 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.04576 -0.00490 0.00000 -0.01521 -0.01594 1.02982 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.78800 -0.00060 0.00000 0.06586 0.06570 -0.72230 D31 0.87237 -0.00750 0.00000 -0.07707 -0.07725 0.79512 D32 -1.96051 -0.00326 0.00000 -0.03565 -0.03529 -1.99580 D33 -0.42540 -0.00611 0.00000 -0.11866 -0.11919 -0.54460 D34 3.02490 -0.00187 0.00000 -0.07725 -0.07723 2.94767 D35 -3.10775 -0.00243 0.00000 -0.05506 -0.05565 3.11979 D36 0.34255 0.00182 0.00000 -0.01365 -0.01369 0.32887 D37 -0.87237 0.00750 0.00000 0.07694 0.07725 -0.79512 D38 0.42540 0.00611 0.00000 0.11862 0.11919 0.54460 D39 3.10775 0.00243 0.00000 0.05495 0.05565 -3.11979 D40 1.96051 0.00326 0.00000 0.03553 0.03529 1.99580 D41 -3.02490 0.00187 0.00000 0.07721 0.07723 -2.94767 D42 -0.34255 -0.00182 0.00000 0.01353 0.01369 -0.32887 Item Value Threshold Converged? Maximum Force 0.008345 0.000450 NO RMS Force 0.004239 0.000300 NO Maximum Displacement 0.181458 0.001800 NO RMS Displacement 0.068529 0.001200 NO Predicted change in Energy=-7.293236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525639 -0.113334 0.418656 2 6 0 -1.124765 0.485594 -0.764321 3 6 0 -0.176502 -0.121007 -1.571591 4 6 0 0.176502 0.121007 1.571591 5 6 0 1.124765 -0.485594 0.764321 6 6 0 1.525639 0.113334 -0.418656 7 1 0 -2.246225 0.364419 1.056715 8 1 0 -1.296315 1.540958 -0.884679 9 1 0 1.296315 -1.540958 0.884679 10 1 0 1.526343 1.185683 -0.479144 11 1 0 2.246225 -0.364419 -1.056715 12 1 0 -1.526343 -1.185683 0.479144 13 1 0 0.151046 0.350785 -2.479740 14 1 0 -0.124416 -1.193656 -1.588978 15 1 0 0.124416 1.193656 1.588978 16 1 0 -0.151046 -0.350785 2.479740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385226 0.000000 3 C 2.404436 1.385226 0.000000 4 C 2.069169 2.698648 3.172187 0.000000 5 C 2.698648 2.887964 2.698648 1.385226 0.000000 6 C 3.172187 2.698648 2.069169 2.404436 1.385226 7 H 1.074528 2.142085 3.380441 2.488766 3.488780 8 H 2.118479 1.075969 2.118479 3.196672 3.561985 9 H 3.196672 3.561985 3.196672 2.118479 1.075969 10 H 3.436290 2.756777 2.408435 2.676027 2.121471 11 H 4.057921 3.488780 2.488766 3.380441 2.142085 12 H 1.074054 2.121471 2.676027 2.408435 2.756777 13 H 3.380441 2.142085 1.074528 4.057921 3.488780 14 H 2.676027 2.121471 1.074054 3.436290 2.756777 15 H 2.408435 2.756777 3.436290 1.074054 2.121471 16 H 2.488766 3.488780 4.057921 1.074528 2.142085 6 7 8 9 10 6 C 0.000000 7 H 4.057921 0.000000 8 H 3.196672 2.460809 0.000000 9 H 2.118479 4.026120 4.398927 0.000000 10 H 1.074054 4.155190 2.873687 3.057368 0.000000 11 H 1.074528 5.017957 4.026120 2.460809 1.804060 12 H 3.436290 1.804060 3.057368 2.873687 3.982535 13 H 2.488766 4.272423 2.460809 4.026120 2.567270 14 H 2.408435 3.732206 3.057368 2.873687 3.101288 15 H 2.676027 2.567270 2.873687 3.057368 2.498518 16 H 3.380441 2.631785 4.026120 2.460809 3.732206 11 12 13 14 15 11 H 0.000000 12 H 4.155190 0.000000 13 H 2.631785 3.732206 0.000000 14 H 2.567270 2.498518 1.804060 0.000000 15 H 3.732206 3.101288 4.155190 3.982535 0.000000 16 H 4.272423 2.567270 5.017957 4.155190 1.804060 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.034584 -1.202218 2 6 0 -0.636484 1.296137 0.000000 3 6 0 0.000000 1.034584 1.202218 4 6 0 0.000000 -1.034584 -1.202218 5 6 0 0.636484 -1.296137 0.000000 6 6 0 0.000000 -1.034584 1.202218 7 1 0 -0.498724 1.217722 -2.136212 8 1 0 -1.708794 1.384798 0.000000 9 1 0 1.708794 -1.384798 0.000000 10 1 0 -1.069382 -1.122906 1.249259 11 1 0 0.498724 -1.217722 2.136212 12 1 0 1.069382 1.122906 -1.249259 13 1 0 -0.498724 1.217722 2.136212 14 1 0 1.069382 1.122906 1.249259 15 1 0 -1.069382 -1.122906 -1.249259 16 1 0 0.498724 -1.217722 -2.136212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5998085 3.9530836 2.4520828 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1789011158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (AU) (BU) (AG) (AU) (BU) (BU) (AG) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.618449357 A.U. after 10 cycles Convg = 0.5058D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004690911 -0.002418254 0.003130997 2 6 -0.000750184 0.001591413 -0.000514666 3 6 0.004636874 -0.002417946 0.003210712 4 6 -0.004636874 0.002417946 -0.003210712 5 6 0.000750184 -0.001591413 0.000514666 6 6 -0.004690911 0.002418254 -0.003130997 7 1 -0.000185627 0.001300161 -0.000771095 8 1 -0.001669972 -0.000373001 -0.001130593 9 1 0.001669972 0.000373001 0.001130593 10 1 0.002216545 -0.000089205 0.000634644 11 1 0.000185627 -0.001300161 0.000771095 12 1 -0.002216545 0.000089205 -0.000634644 13 1 -0.000780352 0.001303544 0.000106244 14 1 -0.001410042 0.000084618 -0.001824396 15 1 0.001410042 -0.000084618 0.001824396 16 1 0.000780352 -0.001303544 -0.000106244 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690911 RMS 0.002022421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001397552 RMS 0.000644547 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00529 0.00851 0.01309 0.01456 0.02041 Eigenvalues --- 0.02168 0.02242 0.02255 0.02382 0.03028 Eigenvalues --- 0.03359 0.03644 0.03708 0.03960 0.06189 Eigenvalues --- 0.08209 0.08626 0.09176 0.11262 0.12067 Eigenvalues --- 0.12368 0.12687 0.15030 0.15038 0.15183 Eigenvalues --- 0.15771 0.18051 0.31001 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36094 Eigenvalues --- 0.36238 0.36369 0.36550 0.43298 0.45530 Eigenvalues --- 0.45530 0.516751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D26 D15 D30 1 0.26676 0.26676 0.23200 0.23200 0.23200 D11 D25 D9 D24 D10 1 0.23200 0.22926 0.22926 0.22926 0.22926 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9811 Tangent TS vect // Eig F Eigenval 1 R1 0.03248 -0.00528 0.00000 0.01456 2 R2 -0.65680 0.63956 0.00000 0.00851 3 R3 0.00171 0.00000 -0.00540 0.01309 4 R4 0.00141 0.00000 0.00000 0.00529 5 R5 -0.03248 0.00528 0.00039 0.02041 6 R6 0.00000 0.00000 0.00000 0.02168 7 R7 0.65680 -0.63956 0.00000 0.02242 8 R8 -0.00171 0.00000 0.00000 0.02255 9 R9 -0.00141 0.00000 0.00000 0.02382 10 R10 -0.03248 0.00528 0.00000 0.03028 11 R11 -0.00141 0.00000 0.00029 0.03359 12 R12 -0.00171 0.00000 0.00000 0.03644 13 R13 0.03248 -0.00528 0.00000 0.03708 14 R14 0.00000 0.00000 -0.00139 0.03960 15 R15 0.00141 0.00000 0.00000 0.06189 16 R16 0.00171 0.00000 0.00000 0.08209 17 A1 0.07416 -0.07625 0.00000 0.08626 18 A2 -0.00129 -0.01706 -0.00100 0.09176 19 A3 -0.01193 0.00371 0.00000 0.11262 20 A4 -0.02038 0.02277 0.00000 0.12067 21 A5 0.00878 0.01426 0.00072 0.12368 22 A6 -0.01568 0.02046 0.00000 0.12687 23 A7 0.00000 0.00000 0.00000 0.15030 24 A8 0.00743 0.00105 0.00000 0.15038 25 A9 -0.00743 -0.00105 0.00000 0.15183 26 A10 -0.07416 0.07625 0.00031 0.15771 27 A11 0.00129 0.01706 0.00000 0.18051 28 A12 0.01193 -0.00371 -0.00067 0.31001 29 A13 0.02038 -0.02277 0.00000 0.36033 30 A14 -0.00878 -0.01426 0.00000 0.36033 31 A15 0.01568 -0.02046 0.00000 0.36033 32 A16 -0.07416 0.07625 0.00000 0.36068 33 A17 -0.00878 -0.01426 0.00000 0.36068 34 A18 0.02038 -0.02277 0.00000 0.36068 35 A19 0.01193 -0.00371 -0.00004 0.36094 36 A20 0.00129 0.01706 0.00032 0.36238 37 A21 0.01568 -0.02046 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00010 0.36550 39 A23 -0.00743 -0.00105 0.00000 0.43298 40 A24 0.00743 0.00105 0.00000 0.45530 41 A25 0.07416 -0.07625 0.00000 0.45530 42 A26 0.00878 0.01426 0.00176 0.51675 43 A27 -0.02038 0.02277 0.000001000.00000 44 A28 -0.01193 0.00371 0.000001000.00000 45 A29 -0.00129 -0.01706 0.000001000.00000 46 A30 -0.01568 0.02046 0.000001000.00000 47 D1 0.06387 -0.05960 0.000001000.00000 48 D2 0.06534 -0.05939 0.000001000.00000 49 D3 0.05585 -0.04341 0.000001000.00000 50 D4 0.05731 -0.04320 0.000001000.00000 51 D5 -0.01025 -0.02219 0.000001000.00000 52 D6 -0.00879 -0.02198 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04117 -0.01596 0.000001000.00000 55 D9 0.08890 -0.12201 0.000001000.00000 56 D10 -0.08890 0.12201 0.000001000.00000 57 D11 -0.04774 0.10605 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04117 0.01596 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04774 -0.10605 0.000001000.00000 62 D16 0.06387 -0.05960 0.000001000.00000 63 D17 0.05585 -0.04341 0.000001000.00000 64 D18 -0.01025 -0.02219 0.000001000.00000 65 D19 0.06534 -0.05939 0.000001000.00000 66 D20 0.05731 -0.04320 0.000001000.00000 67 D21 -0.00879 -0.02198 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.04117 -0.01596 0.000001000.00000 70 D24 0.08890 -0.12201 0.000001000.00000 71 D25 -0.08890 0.12201 0.000001000.00000 72 D26 -0.04774 0.10605 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.04117 0.01596 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04774 -0.10605 0.000001000.00000 77 D31 -0.06387 0.05960 0.000001000.00000 78 D32 -0.06534 0.05939 0.000001000.00000 79 D33 0.01025 0.02219 0.000001000.00000 80 D34 0.00879 0.02198 0.000001000.00000 81 D35 -0.05585 0.04341 0.000001000.00000 82 D36 -0.05731 0.04320 0.000001000.00000 83 D37 -0.06387 0.05960 0.000001000.00000 84 D38 0.01025 0.02219 0.000001000.00000 85 D39 -0.05585 0.04341 0.000001000.00000 86 D40 -0.06534 0.05939 0.000001000.00000 87 D41 0.00879 0.02198 0.000001000.00000 88 D42 -0.05731 0.04320 0.000001000.00000 RFO step: Lambda0=1.455778805D-02 Lambda=-2.00662108D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02279821 RMS(Int)= 0.00078117 Iteration 2 RMS(Cart)= 0.00077216 RMS(Int)= 0.00045179 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00045179 ClnCor: largest displacement from symmetrization is 9.19D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61770 0.00092 0.00000 0.00990 0.00962 2.62732 R2 5.99457 -0.00104 0.00000 -0.06178 -0.06155 5.93301 R3 2.03056 0.00024 0.00000 0.00416 0.00416 2.03472 R4 2.02967 -0.00012 0.00000 -0.00007 -0.00007 2.02960 R5 2.61770 0.00092 0.00000 0.00990 0.00962 2.62732 R6 2.03329 0.00003 0.00000 -0.00042 -0.00042 2.03286 R7 5.99457 -0.00104 0.00000 -0.06161 -0.06155 5.93301 R8 2.03056 0.00024 0.00000 0.00416 0.00416 2.03472 R9 2.02967 -0.00012 0.00000 -0.00007 -0.00007 2.02960 R10 2.61770 0.00092 0.00000 0.00990 0.00962 2.62732 R11 2.02967 -0.00012 0.00000 -0.00007 -0.00007 2.02960 R12 2.03056 0.00024 0.00000 0.00416 0.00416 2.03472 R13 2.61770 0.00092 0.00000 0.00990 0.00962 2.62732 R14 2.03329 0.00003 0.00000 -0.00042 -0.00042 2.03286 R15 2.02967 -0.00012 0.00000 -0.00007 -0.00007 2.02960 R16 2.03056 0.00024 0.00000 0.00416 0.00416 2.03472 A1 1.00667 -0.00026 0.00000 -0.00197 -0.00186 1.00481 A2 2.10475 -0.00040 0.00000 -0.02946 -0.02952 2.07522 A3 2.07141 0.00039 0.00000 0.00446 0.00371 2.07512 A4 2.44966 -0.00012 0.00000 0.00691 0.00629 2.45595 A5 1.65774 0.00103 0.00000 0.04469 0.04416 1.70190 A6 1.99328 -0.00035 0.00000 -0.00865 -0.01023 1.98306 A7 2.10186 -0.00034 0.00000 -0.00155 -0.00199 2.09988 A8 2.06403 0.00014 0.00000 0.00106 0.00125 2.06528 A9 2.06403 0.00014 0.00000 0.00106 0.00125 2.06528 A10 1.00667 -0.00026 0.00000 -0.00199 -0.00186 1.00481 A11 2.10475 -0.00040 0.00000 -0.02946 -0.02952 2.07522 A12 2.07141 0.00039 0.00000 0.00446 0.00371 2.07512 A13 2.44966 -0.00012 0.00000 0.00692 0.00629 2.45595 A14 1.65774 0.00103 0.00000 0.04470 0.04416 1.70190 A15 1.99328 -0.00035 0.00000 -0.00865 -0.01023 1.98306 A16 1.00667 -0.00026 0.00000 -0.00199 -0.00186 1.00481 A17 1.65774 0.00103 0.00000 0.04470 0.04416 1.70190 A18 2.44966 -0.00012 0.00000 0.00692 0.00629 2.45595 A19 2.07141 0.00039 0.00000 0.00446 0.00371 2.07512 A20 2.10475 -0.00040 0.00000 -0.02946 -0.02952 2.07522 A21 1.99328 -0.00035 0.00000 -0.00865 -0.01023 1.98306 A22 2.10186 -0.00034 0.00000 -0.00155 -0.00199 2.09988 A23 2.06403 0.00014 0.00000 0.00106 0.00125 2.06528 A24 2.06403 0.00014 0.00000 0.00106 0.00125 2.06528 A25 1.00667 -0.00026 0.00000 -0.00197 -0.00186 1.00481 A26 1.65774 0.00103 0.00000 0.04469 0.04416 1.70190 A27 2.44966 -0.00012 0.00000 0.00691 0.00629 2.45595 A28 2.07141 0.00039 0.00000 0.00446 0.00371 2.07512 A29 2.10475 -0.00040 0.00000 -0.02946 -0.02952 2.07522 A30 1.99328 -0.00035 0.00000 -0.00865 -0.01023 1.98306 D1 0.79512 -0.00047 0.00000 -0.03020 -0.03040 0.76473 D2 -1.99580 -0.00028 0.00000 -0.03223 -0.03231 -2.02811 D3 3.11979 -0.00054 0.00000 -0.01310 -0.01343 3.10636 D4 0.32887 -0.00035 0.00000 -0.01514 -0.01534 0.31353 D5 -0.54460 -0.00140 0.00000 -0.08703 -0.08684 -0.63144 D6 2.94767 -0.00121 0.00000 -0.08906 -0.08876 2.85891 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02982 0.00016 0.00000 0.02468 0.02467 1.05449 D9 -1.38947 -0.00089 0.00000 -0.05292 -0.05329 -1.44276 D10 1.38947 0.00089 0.00000 0.05292 0.05329 1.44276 D11 -0.72230 0.00105 0.00000 0.07760 0.07795 -0.64435 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02982 -0.00016 0.00000 -0.02468 -0.02467 -1.05449 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.72230 -0.00105 0.00000 -0.07760 -0.07795 0.64435 D16 -0.79512 0.00047 0.00000 0.03021 0.03040 -0.76473 D17 -3.11979 0.00054 0.00000 0.01311 0.01343 -3.10636 D18 0.54460 0.00140 0.00000 0.08703 0.08684 0.63144 D19 1.99580 0.00028 0.00000 0.03225 0.03231 2.02811 D20 -0.32887 0.00035 0.00000 0.01515 0.01534 -0.31353 D21 -2.94767 0.00121 0.00000 0.08907 0.08876 -2.85891 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.02982 -0.00016 0.00000 -0.02468 -0.02467 -1.05449 D24 1.38947 0.00089 0.00000 0.05295 0.05329 1.44276 D25 -1.38947 -0.00089 0.00000 -0.05295 -0.05329 -1.44276 D26 0.72230 -0.00105 0.00000 -0.07763 -0.07795 0.64435 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.02982 0.00016 0.00000 0.02468 0.02467 1.05449 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.72230 0.00105 0.00000 0.07763 0.07795 -0.64435 D31 0.79512 -0.00047 0.00000 -0.03021 -0.03040 0.76473 D32 -1.99580 -0.00028 0.00000 -0.03225 -0.03231 -2.02811 D33 -0.54460 -0.00140 0.00000 -0.08703 -0.08684 -0.63144 D34 2.94767 -0.00121 0.00000 -0.08907 -0.08876 2.85891 D35 3.11979 -0.00054 0.00000 -0.01311 -0.01343 3.10636 D36 0.32887 -0.00035 0.00000 -0.01515 -0.01534 0.31353 D37 -0.79512 0.00047 0.00000 0.03020 0.03040 -0.76473 D38 0.54460 0.00140 0.00000 0.08703 0.08684 0.63144 D39 -3.11979 0.00054 0.00000 0.01310 0.01343 -3.10636 D40 1.99580 0.00028 0.00000 0.03223 0.03231 2.02811 D41 -2.94767 0.00121 0.00000 0.08906 0.08876 -2.85891 D42 -0.32887 0.00035 0.00000 0.01514 0.01534 -0.31353 Item Value Threshold Converged? Maximum Force 0.001398 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.057112 0.001800 NO RMS Displacement 0.022910 0.001200 NO Predicted change in Energy=-1.138602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503047 -0.113485 0.438481 2 6 0 -1.118620 0.476895 -0.760122 3 6 0 -0.149721 -0.121182 -1.557945 4 6 0 0.149721 0.121182 1.557945 5 6 0 1.118620 -0.476895 0.760122 6 6 0 1.503047 0.113485 -0.438481 7 1 0 -2.231479 0.385857 1.054427 8 1 0 -1.321618 1.523773 -0.901766 9 1 0 1.321618 -1.523773 0.901766 10 1 0 1.551675 1.184795 -0.497202 11 1 0 2.231479 -0.385857 -1.054427 12 1 0 -1.551675 -1.184795 0.497202 13 1 0 0.154459 0.372287 -2.465308 14 1 0 -0.117021 -1.192954 -1.619201 15 1 0 0.117021 1.192954 1.619201 16 1 0 -0.154459 -0.372287 2.465308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390317 0.000000 3 C 2.411901 1.390317 0.000000 4 C 2.009953 2.666207 3.139614 0.000000 5 C 2.666207 2.868118 2.666207 1.390317 0.000000 6 C 3.139614 2.666207 2.009953 2.411901 1.390317 7 H 1.076729 2.130571 3.378653 2.448203 3.471904 8 H 2.123627 1.075744 2.123627 3.190968 3.566414 9 H 3.190968 3.566414 3.190968 2.123627 1.075744 10 H 3.448530 2.775018 2.392802 2.705619 2.128289 11 H 4.031085 3.471904 2.448203 3.378653 2.130571 12 H 1.074019 2.128289 2.705619 2.392802 2.775018 13 H 3.378653 2.130571 1.076729 4.031085 3.471904 14 H 2.705619 2.128289 1.074019 3.448530 2.775018 15 H 2.392802 2.775018 3.448530 1.074019 2.128289 16 H 2.448203 3.471904 4.031085 1.076729 2.130571 6 7 8 9 10 6 C 0.000000 7 H 4.031085 0.000000 8 H 3.190968 2.439137 0.000000 9 H 2.123627 4.036644 4.418932 0.000000 10 H 1.074019 4.166307 2.921369 3.057184 0.000000 11 H 1.076729 4.996079 4.036644 2.439137 1.799883 12 H 3.448530 1.799883 3.057184 2.921369 4.029216 13 H 2.448203 4.252226 2.439137 4.036644 2.546728 14 H 2.392802 3.756576 3.057184 2.921369 3.114020 15 H 2.705619 2.546728 2.921369 3.057184 2.556846 16 H 3.378653 2.622857 4.036644 2.439137 3.756576 11 12 13 14 15 11 H 0.000000 12 H 4.166307 0.000000 13 H 2.622857 3.756576 0.000000 14 H 2.546728 2.556846 1.799883 0.000000 15 H 3.756576 3.114020 4.166307 4.029216 0.000000 16 H 4.252226 2.546728 4.996079 4.166307 1.799883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.004977 -1.205951 2 6 0 -0.631537 1.287511 0.000000 3 6 0 0.000000 1.004977 1.205951 4 6 0 0.000000 -1.004977 -1.205951 5 6 0 0.631537 -1.287511 0.000000 6 6 0 0.000000 -1.004977 1.205951 7 1 0 -0.523058 1.202603 -2.126113 8 1 0 -1.700158 1.411100 0.000000 9 1 0 1.700158 -1.411100 0.000000 10 1 0 -1.063366 -1.137336 1.278423 11 1 0 0.523058 -1.202603 2.126113 12 1 0 1.063366 1.137336 -1.278423 13 1 0 -0.523058 1.202603 2.126113 14 1 0 1.063366 1.137336 1.278423 15 1 0 -1.063366 -1.137336 -1.278423 16 1 0 0.523058 -1.202603 -2.126113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877069 4.0631323 2.4839268 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0170087123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619260301 A.U. after 10 cycles Convg = 0.2036D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001033272 0.001925932 -0.000389534 2 6 -0.001288779 -0.001391763 -0.000868265 3 6 -0.000737586 0.001924250 -0.000825729 4 6 0.000737586 -0.001924250 0.000825729 5 6 0.001288779 0.001391763 0.000868265 6 6 0.001033272 -0.001925932 0.000389534 7 1 0.000230531 -0.000092421 -0.000303600 8 1 0.000355914 0.000012648 0.000241216 9 1 -0.000355914 -0.000012648 -0.000241216 10 1 -0.000646279 0.000241158 -0.000133518 11 1 -0.000230531 0.000092421 0.000303600 12 1 0.000646279 -0.000241158 0.000133518 13 1 -0.000196972 -0.000089989 0.000327052 14 1 0.000362495 -0.000239544 0.000552157 15 1 -0.000362495 0.000239544 -0.000552157 16 1 0.000196972 0.000089989 -0.000327052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925932 RMS 0.000808525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001264343 RMS 0.000531914 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00818 0.01410 0.01675 0.02014 Eigenvalues --- 0.02094 0.02095 0.02180 0.02310 0.03071 Eigenvalues --- 0.03244 0.03679 0.03752 0.03963 0.06391 Eigenvalues --- 0.08535 0.09048 0.09367 0.11076 0.11923 Eigenvalues --- 0.12134 0.12542 0.15034 0.15047 0.15475 Eigenvalues --- 0.16757 0.18101 0.31378 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36093 Eigenvalues --- 0.36258 0.36369 0.36546 0.43287 0.45530 Eigenvalues --- 0.45530 0.528981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D11 D30 D15 1 0.27068 0.27068 0.23203 0.23203 0.23203 D26 D10 D24 D9 D25 1 0.23203 0.23005 0.23005 0.23005 0.23005 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9661 Tangent TS vect // Eig F Eigenval 1 R1 0.03253 -0.00504 0.00000 0.01410 2 R2 -0.65881 0.62935 0.00000 0.00818 3 R3 0.00171 0.00000 0.00000 0.00538 4 R4 0.00142 0.00000 0.00068 0.01675 5 R5 -0.03253 0.00504 -0.00016 0.02014 6 R6 0.00000 0.00000 0.00000 0.02094 7 R7 0.65881 -0.62935 0.00000 0.02095 8 R8 -0.00171 0.00000 0.00000 0.02180 9 R9 -0.00142 0.00000 0.00000 0.02310 10 R10 -0.03253 0.00504 0.00000 0.03071 11 R11 -0.00142 0.00000 -0.00026 0.03244 12 R12 -0.00171 0.00000 0.00000 0.03679 13 R13 0.03253 -0.00504 0.00000 0.03752 14 R14 0.00000 0.00000 -0.00017 0.03963 15 R15 0.00142 0.00000 0.00000 0.06391 16 R16 0.00171 0.00000 0.00000 0.08535 17 A1 0.07287 -0.07371 0.00000 0.09048 18 A2 -0.00257 -0.02260 0.00061 0.09367 19 A3 -0.01474 -0.00026 0.00000 0.11076 20 A4 -0.01708 0.02486 0.00000 0.11923 21 A5 0.00948 0.01579 0.00016 0.12134 22 A6 -0.01568 0.02000 0.00000 0.12542 23 A7 0.00000 0.00000 0.00000 0.15034 24 A8 0.00820 0.00104 0.00000 0.15047 25 A9 -0.00820 -0.00104 0.00000 0.15475 26 A10 -0.07287 0.07371 -0.00325 0.16757 27 A11 0.00257 0.02260 0.00000 0.18101 28 A12 0.01474 0.00026 0.00072 0.31378 29 A13 0.01708 -0.02486 0.00000 0.36033 30 A14 -0.00948 -0.01579 0.00000 0.36033 31 A15 0.01568 -0.02000 0.00000 0.36033 32 A16 -0.07287 0.07371 0.00000 0.36068 33 A17 -0.00948 -0.01579 0.00000 0.36068 34 A18 0.01708 -0.02486 0.00000 0.36068 35 A19 0.01474 0.00026 0.00005 0.36093 36 A20 0.00257 0.02260 -0.00069 0.36258 37 A21 0.01568 -0.02000 0.00000 0.36369 38 A22 0.00000 0.00000 0.00011 0.36546 39 A23 -0.00820 -0.00104 0.00000 0.43287 40 A24 0.00820 0.00104 0.00000 0.45530 41 A25 0.07287 -0.07371 0.00000 0.45530 42 A26 0.00948 0.01579 -0.00351 0.52898 43 A27 -0.01708 0.02486 0.000001000.00000 44 A28 -0.01474 -0.00026 0.000001000.00000 45 A29 -0.00257 -0.02260 0.000001000.00000 46 A30 -0.01568 0.02000 0.000001000.00000 47 D1 0.06212 -0.05684 0.000001000.00000 48 D2 0.06373 -0.05664 0.000001000.00000 49 D3 0.05374 -0.03049 0.000001000.00000 50 D4 0.05535 -0.03029 0.000001000.00000 51 D5 -0.01074 -0.02897 0.000001000.00000 52 D6 -0.00913 -0.02877 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03918 -0.00474 0.000001000.00000 55 D9 0.08785 -0.13416 0.000001000.00000 56 D10 -0.08785 0.13416 0.000001000.00000 57 D11 -0.04867 0.12941 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03918 0.00474 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04867 -0.12941 0.000001000.00000 62 D16 0.06212 -0.05684 0.000001000.00000 63 D17 0.05374 -0.03049 0.000001000.00000 64 D18 -0.01074 -0.02897 0.000001000.00000 65 D19 0.06373 -0.05664 0.000001000.00000 66 D20 0.05535 -0.03029 0.000001000.00000 67 D21 -0.00913 -0.02877 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03918 -0.00474 0.000001000.00000 70 D24 0.08785 -0.13416 0.000001000.00000 71 D25 -0.08785 0.13416 0.000001000.00000 72 D26 -0.04867 0.12941 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03918 0.00474 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04867 -0.12941 0.000001000.00000 77 D31 -0.06212 0.05684 0.000001000.00000 78 D32 -0.06373 0.05664 0.000001000.00000 79 D33 0.01074 0.02897 0.000001000.00000 80 D34 0.00913 0.02877 0.000001000.00000 81 D35 -0.05374 0.03049 0.000001000.00000 82 D36 -0.05535 0.03029 0.000001000.00000 83 D37 -0.06212 0.05684 0.000001000.00000 84 D38 0.01074 0.02897 0.000001000.00000 85 D39 -0.05374 0.03049 0.000001000.00000 86 D40 -0.06373 0.05664 0.000001000.00000 87 D41 0.00913 0.02877 0.000001000.00000 88 D42 -0.05535 0.03029 0.000001000.00000 RFO step: Lambda0=1.410163668D-02 Lambda=-1.25076734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00418888 RMS(Int)= 0.00002066 Iteration 2 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000949 ClnCor: largest displacement from symmetrization is 9.61D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62732 -0.00125 0.00000 -0.00198 -0.00199 2.62533 R2 5.93301 0.00126 0.00000 0.01309 0.01310 5.94611 R3 2.03472 -0.00037 0.00000 -0.00138 -0.00138 2.03334 R4 2.02960 0.00022 0.00000 0.00045 0.00045 2.03006 R5 2.62732 -0.00125 0.00000 -0.00198 -0.00199 2.62533 R6 2.03286 -0.00009 0.00000 0.00018 0.00018 2.03304 R7 5.93301 0.00126 0.00000 0.01309 0.01310 5.94611 R8 2.03472 -0.00037 0.00000 -0.00138 -0.00138 2.03334 R9 2.02960 0.00022 0.00000 0.00045 0.00045 2.03006 R10 2.62732 -0.00125 0.00000 -0.00198 -0.00199 2.62533 R11 2.02960 0.00022 0.00000 0.00045 0.00045 2.03006 R12 2.03472 -0.00037 0.00000 -0.00138 -0.00138 2.03334 R13 2.62732 -0.00125 0.00000 -0.00198 -0.00199 2.62533 R14 2.03286 -0.00009 0.00000 0.00018 0.00018 2.03304 R15 2.02960 0.00022 0.00000 0.00045 0.00045 2.03006 R16 2.03472 -0.00037 0.00000 -0.00138 -0.00138 2.03334 A1 1.00481 0.00093 0.00000 0.00313 0.00313 1.00794 A2 2.07522 -0.00057 0.00000 0.00185 0.00185 2.07708 A3 2.07512 0.00002 0.00000 -0.00039 -0.00039 2.07473 A4 2.45595 0.00022 0.00000 -0.00098 -0.00099 2.45496 A5 1.70190 -0.00083 0.00000 -0.00772 -0.00774 1.69417 A6 1.98306 0.00042 0.00000 0.00321 0.00318 1.98624 A7 2.09988 0.00069 0.00000 0.00310 0.00309 2.10296 A8 2.06528 -0.00041 0.00000 -0.00222 -0.00222 2.06307 A9 2.06528 -0.00041 0.00000 -0.00222 -0.00222 2.06307 A10 1.00481 0.00093 0.00000 0.00313 0.00313 1.00794 A11 2.07522 -0.00057 0.00000 0.00185 0.00185 2.07708 A12 2.07512 0.00002 0.00000 -0.00039 -0.00039 2.07473 A13 2.45595 0.00022 0.00000 -0.00098 -0.00099 2.45496 A14 1.70190 -0.00083 0.00000 -0.00772 -0.00774 1.69417 A15 1.98306 0.00042 0.00000 0.00321 0.00318 1.98624 A16 1.00481 0.00093 0.00000 0.00313 0.00313 1.00794 A17 1.70190 -0.00083 0.00000 -0.00772 -0.00774 1.69417 A18 2.45595 0.00022 0.00000 -0.00098 -0.00099 2.45496 A19 2.07512 0.00002 0.00000 -0.00039 -0.00039 2.07473 A20 2.07522 -0.00057 0.00000 0.00185 0.00185 2.07708 A21 1.98306 0.00042 0.00000 0.00321 0.00318 1.98624 A22 2.09988 0.00069 0.00000 0.00310 0.00309 2.10296 A23 2.06528 -0.00041 0.00000 -0.00222 -0.00222 2.06307 A24 2.06528 -0.00041 0.00000 -0.00222 -0.00222 2.06307 A25 1.00481 0.00093 0.00000 0.00313 0.00313 1.00794 A26 1.70190 -0.00083 0.00000 -0.00772 -0.00774 1.69417 A27 2.45595 0.00022 0.00000 -0.00098 -0.00099 2.45496 A28 2.07512 0.00002 0.00000 -0.00039 -0.00039 2.07473 A29 2.07522 -0.00057 0.00000 0.00185 0.00185 2.07708 A30 1.98306 0.00042 0.00000 0.00321 0.00318 1.98624 D1 0.76473 -0.00074 0.00000 -0.00173 -0.00174 0.76299 D2 -2.02811 -0.00027 0.00000 0.00299 0.00299 -2.02512 D3 3.10636 -0.00013 0.00000 -0.00307 -0.00308 3.10328 D4 0.31353 0.00034 0.00000 0.00165 0.00165 0.31518 D5 -0.63144 -0.00023 0.00000 0.00639 0.00639 -0.62505 D6 2.85891 0.00024 0.00000 0.01111 0.01112 2.87003 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05449 -0.00037 0.00000 -0.00394 -0.00393 1.05056 D9 -1.44276 0.00002 0.00000 0.00713 0.00713 -1.43563 D10 1.44276 -0.00002 0.00000 -0.00713 -0.00713 1.43563 D11 -0.64435 -0.00039 0.00000 -0.01107 -0.01106 -0.65540 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.05449 0.00037 0.00000 0.00394 0.00393 -1.05056 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.64435 0.00039 0.00000 0.01107 0.01106 0.65540 D16 -0.76473 0.00074 0.00000 0.00173 0.00174 -0.76299 D17 -3.10636 0.00013 0.00000 0.00307 0.00308 -3.10328 D18 0.63144 0.00023 0.00000 -0.00639 -0.00639 0.62505 D19 2.02811 0.00027 0.00000 -0.00299 -0.00299 2.02512 D20 -0.31353 -0.00034 0.00000 -0.00165 -0.00165 -0.31518 D21 -2.85891 -0.00024 0.00000 -0.01111 -0.01112 -2.87003 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05449 0.00037 0.00000 0.00394 0.00393 -1.05056 D24 1.44276 -0.00002 0.00000 -0.00713 -0.00713 1.43563 D25 -1.44276 0.00002 0.00000 0.00713 0.00713 -1.43563 D26 0.64435 0.00039 0.00000 0.01107 0.01106 0.65540 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05449 -0.00037 0.00000 -0.00394 -0.00393 1.05056 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.64435 -0.00039 0.00000 -0.01107 -0.01106 -0.65540 D31 0.76473 -0.00074 0.00000 -0.00173 -0.00174 0.76299 D32 -2.02811 -0.00027 0.00000 0.00299 0.00299 -2.02512 D33 -0.63144 -0.00023 0.00000 0.00639 0.00639 -0.62505 D34 2.85891 0.00024 0.00000 0.01111 0.01112 2.87003 D35 3.10636 -0.00013 0.00000 -0.00307 -0.00308 3.10328 D36 0.31353 0.00034 0.00000 0.00165 0.00165 0.31518 D37 -0.76473 0.00074 0.00000 0.00173 0.00174 -0.76299 D38 0.63144 0.00023 0.00000 -0.00639 -0.00639 0.62505 D39 -3.10636 0.00013 0.00000 0.00307 0.00308 -3.10328 D40 2.02811 0.00027 0.00000 -0.00299 -0.00299 2.02512 D41 -2.85891 -0.00024 0.00000 -0.01111 -0.01112 -2.87003 D42 -0.31353 -0.00034 0.00000 -0.00165 -0.00165 -0.31518 Item Value Threshold Converged? Maximum Force 0.001264 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.009419 0.001800 NO RMS Displacement 0.004191 0.001200 NO Predicted change in Energy=-6.268352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507751 -0.110644 0.435464 2 6 0 -1.123604 0.476696 -0.763500 3 6 0 -0.154256 -0.118342 -1.561213 4 6 0 0.154256 0.118342 1.561213 5 6 0 1.123604 -0.476696 0.763500 6 6 0 1.507751 0.110644 -0.435464 7 1 0 -2.234715 0.388783 1.051798 8 1 0 -1.325163 1.524082 -0.904170 9 1 0 1.325163 -1.524082 0.904170 10 1 0 1.548881 1.182270 -0.498393 11 1 0 2.234715 -0.388783 -1.051798 12 1 0 -1.548881 -1.182270 0.498393 13 1 0 0.150829 0.375216 -2.467356 14 1 0 -0.114870 -1.190426 -1.617059 15 1 0 0.114870 1.190426 1.617059 16 1 0 -0.150829 -0.375216 2.467356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389263 0.000000 3 C 2.412204 1.389263 0.000000 4 C 2.020399 2.676870 3.146545 0.000000 5 C 2.676870 2.879345 2.676870 1.389263 0.000000 6 C 3.146545 2.676870 2.020399 2.412204 1.389263 7 H 1.075998 2.130165 3.378360 2.457605 3.480011 8 H 2.121388 1.075840 2.121388 3.200453 3.575010 9 H 3.200453 3.575010 3.200453 2.121388 1.075840 10 H 3.447712 2.776741 2.392039 2.705346 2.127299 11 H 4.036752 3.480011 2.457605 3.378360 2.130165 12 H 1.074260 2.127299 2.705346 2.392039 2.776741 13 H 3.378360 2.130165 1.075998 4.036752 3.480011 14 H 2.705346 2.127299 1.074260 3.447712 2.776741 15 H 2.392039 2.776741 3.447712 1.074260 2.127299 16 H 2.457605 3.480011 4.036752 1.075998 2.130165 6 7 8 9 10 6 C 0.000000 7 H 4.036752 0.000000 8 H 3.200453 2.437621 0.000000 9 H 2.121388 4.043956 4.425565 0.000000 10 H 1.074260 4.165130 2.922605 3.056398 0.000000 11 H 1.075998 5.000553 4.043956 2.437621 1.801343 12 H 3.447712 1.801343 3.056398 2.922605 4.022531 13 H 2.457605 4.251523 2.437621 4.043956 2.546115 14 H 2.392039 3.756387 3.056398 2.922605 3.106311 15 H 2.705346 2.546115 2.922605 3.056398 2.555697 16 H 3.378360 2.632504 4.043956 2.437621 3.756387 11 12 13 14 15 11 H 0.000000 12 H 4.165130 0.000000 13 H 2.632504 3.756387 0.000000 14 H 2.546115 2.555697 1.801343 0.000000 15 H 3.756387 3.106311 4.165130 4.022531 0.000000 16 H 4.251523 2.546115 5.000553 4.165130 1.801343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010200 -1.206102 2 6 0 -0.627591 1.295680 0.000000 3 6 0 0.000000 1.010200 1.206102 4 6 0 0.000000 -1.010200 -1.206102 5 6 0 0.627591 -1.295680 0.000000 6 6 0 0.000000 -1.010200 1.206102 7 1 0 -0.522300 1.208190 -2.125762 8 1 0 -1.696089 1.421158 0.000000 9 1 0 1.696089 -1.421158 0.000000 10 1 0 -1.065098 -1.130425 1.277849 11 1 0 0.522300 -1.208190 2.125762 12 1 0 1.065098 1.130425 -1.277849 13 1 0 -0.522300 1.208190 2.125762 14 1 0 1.065098 1.130425 1.277849 15 1 0 -1.065098 -1.130425 -1.277849 16 1 0 0.522300 -1.208190 -2.125762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912508 4.0331478 2.4715244 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7573831870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619322254 A.U. after 9 cycles Convg = 0.2878D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000046217 -0.000057078 0.000029355 2 6 -0.000018753 -0.000051393 -0.000012514 3 6 0.000009948 -0.000057397 -0.000053499 4 6 -0.000009948 0.000057397 0.000053499 5 6 0.000018753 0.000051393 0.000012514 6 6 0.000046217 0.000057078 -0.000029355 7 1 0.000027949 0.000023686 0.000017609 8 1 0.000038060 0.000008571 0.000025767 9 1 -0.000038060 -0.000008571 -0.000025767 10 1 -0.000010634 -0.000012944 0.000012468 11 1 -0.000027949 -0.000023686 -0.000017609 12 1 0.000010634 0.000012944 -0.000012468 13 1 0.000026791 0.000023693 0.000019316 14 1 -0.000007597 0.000013048 0.000014427 15 1 0.000007597 -0.000013048 -0.000014427 16 1 -0.000026791 -0.000023693 -0.000019316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057397 RMS 0.000030292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045499 RMS 0.000021486 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00536 0.00821 0.01420 0.01512 0.02042 Eigenvalues --- 0.02117 0.02120 0.02184 0.02326 0.03063 Eigenvalues --- 0.03252 0.03694 0.03746 0.04374 0.06374 Eigenvalues --- 0.08481 0.08992 0.09307 0.11085 0.11312 Eigenvalues --- 0.11928 0.12562 0.15018 0.15032 0.15488 Eigenvalues --- 0.16872 0.18125 0.30917 0.36033 0.36033 Eigenvalues --- 0.36033 0.36068 0.36068 0.36068 0.36093 Eigenvalues --- 0.36261 0.36369 0.36550 0.43315 0.45530 Eigenvalues --- 0.45530 0.535731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D15 1 0.26993 0.26993 0.23200 0.23200 0.23200 D26 D24 D10 D9 D25 1 0.23200 0.22988 0.22988 0.22988 0.22988 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9683 Tangent TS vect // Eig F Eigenval 1 R1 0.03257 -0.00512 0.00000 0.01420 2 R2 -0.65877 0.63111 0.00000 0.00821 3 R3 0.00171 0.00000 0.00000 0.00536 4 R4 0.00142 0.00000 0.00004 0.01512 5 R5 -0.03257 0.00512 0.00002 0.02042 6 R6 0.00000 0.00000 0.00000 0.02117 7 R7 0.65877 -0.63111 0.00000 0.02120 8 R8 -0.00171 0.00000 0.00000 0.02184 9 R9 -0.00142 0.00000 0.00000 0.02326 10 R10 -0.03257 0.00512 0.00000 0.03063 11 R11 -0.00142 0.00000 -0.00005 0.03252 12 R12 -0.00171 0.00000 0.00000 0.03694 13 R13 0.03257 -0.00512 0.00000 0.03746 14 R14 0.00000 0.00000 0.00007 0.04374 15 R15 0.00142 0.00000 0.00000 0.06374 16 R16 0.00171 0.00000 0.00000 0.08481 17 A1 0.07332 -0.07435 0.00000 0.08992 18 A2 -0.00249 -0.02183 0.00003 0.09307 19 A3 -0.01443 0.00025 0.00000 0.11085 20 A4 -0.01716 0.02458 -0.00006 0.11312 21 A5 0.00899 0.01581 0.00000 0.11928 22 A6 -0.01568 0.02023 0.00000 0.12562 23 A7 0.00000 0.00000 0.00000 0.15018 24 A8 0.00840 0.00104 0.00000 0.15032 25 A9 -0.00840 -0.00104 0.00000 0.15488 26 A10 -0.07332 0.07435 0.00008 0.16872 27 A11 0.00249 0.02183 0.00000 0.18125 28 A12 0.01443 -0.00025 0.00004 0.30917 29 A13 0.01716 -0.02458 0.00000 0.36033 30 A14 -0.00899 -0.01581 0.00000 0.36033 31 A15 0.01568 -0.02023 0.00000 0.36033 32 A16 -0.07332 0.07435 0.00000 0.36068 33 A17 -0.00899 -0.01581 0.00000 0.36068 34 A18 0.01716 -0.02458 0.00000 0.36068 35 A19 0.01443 -0.00025 -0.00002 0.36093 36 A20 0.00249 0.02183 0.00002 0.36261 37 A21 0.01568 -0.02023 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00001 0.36550 39 A23 -0.00840 -0.00104 0.00000 0.43315 40 A24 0.00840 0.00104 0.00000 0.45530 41 A25 0.07332 -0.07435 0.00000 0.45530 42 A26 0.00899 0.01581 0.00013 0.53573 43 A27 -0.01716 0.02458 0.000001000.00000 44 A28 -0.01443 0.00025 0.000001000.00000 45 A29 -0.00249 -0.02183 0.000001000.00000 46 A30 -0.01568 0.02023 0.000001000.00000 47 D1 0.06170 -0.05663 0.000001000.00000 48 D2 0.06336 -0.05643 0.000001000.00000 49 D3 0.05386 -0.03181 0.000001000.00000 50 D4 0.05552 -0.03160 0.000001000.00000 51 D5 -0.01094 -0.02763 0.000001000.00000 52 D6 -0.00928 -0.02742 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03927 -0.00618 0.000001000.00000 55 D9 0.08796 -0.13266 0.000001000.00000 56 D10 -0.08796 0.13266 0.000001000.00000 57 D11 -0.04869 0.12649 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03927 0.00618 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04869 -0.12649 0.000001000.00000 62 D16 0.06170 -0.05663 0.000001000.00000 63 D17 0.05386 -0.03181 0.000001000.00000 64 D18 -0.01094 -0.02763 0.000001000.00000 65 D19 0.06336 -0.05643 0.000001000.00000 66 D20 0.05552 -0.03160 0.000001000.00000 67 D21 -0.00928 -0.02742 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03927 -0.00618 0.000001000.00000 70 D24 0.08796 -0.13266 0.000001000.00000 71 D25 -0.08796 0.13266 0.000001000.00000 72 D26 -0.04869 0.12649 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03927 0.00618 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04869 -0.12649 0.000001000.00000 77 D31 -0.06170 0.05663 0.000001000.00000 78 D32 -0.06336 0.05643 0.000001000.00000 79 D33 0.01094 0.02763 0.000001000.00000 80 D34 0.00928 0.02742 0.000001000.00000 81 D35 -0.05386 0.03181 0.000001000.00000 82 D36 -0.05552 0.03160 0.000001000.00000 83 D37 -0.06170 0.05663 0.000001000.00000 84 D38 0.01094 0.02763 0.000001000.00000 85 D39 -0.05386 0.03181 0.000001000.00000 86 D40 -0.06336 0.05643 0.000001000.00000 87 D41 0.00928 0.02742 0.000001000.00000 88 D42 -0.05552 0.03160 0.000001000.00000 RFO step: Lambda0=1.419516290D-02 Lambda=-4.24532980D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037264 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 8.94D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 0.00004 0.00000 -0.00003 -0.00003 2.62530 R2 5.94611 -0.00003 0.00000 0.00031 0.00031 5.94642 R3 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R4 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R5 2.62533 0.00004 0.00000 -0.00003 -0.00003 2.62530 R6 2.03304 0.00000 0.00000 0.00001 0.00001 2.03305 R7 5.94611 -0.00003 0.00000 0.00031 0.00031 5.94642 R8 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R9 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R10 2.62533 0.00004 0.00000 -0.00003 -0.00003 2.62530 R11 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R12 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R13 2.62533 0.00004 0.00000 -0.00003 -0.00003 2.62530 R14 2.03304 0.00000 0.00000 0.00001 0.00001 2.03305 R15 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R16 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 A1 1.00794 -0.00005 0.00000 -0.00017 -0.00017 1.00777 A2 2.07708 0.00002 0.00000 0.00012 0.00012 2.07720 A3 2.07473 -0.00001 0.00000 0.00004 0.00004 2.07477 A4 2.45496 -0.00003 0.00000 -0.00060 -0.00060 2.45436 A5 1.69417 0.00002 0.00000 0.00018 0.00018 1.69435 A6 1.98624 0.00001 0.00000 0.00017 0.00017 1.98641 A7 2.10296 0.00002 0.00000 0.00020 0.00020 2.10317 A8 2.06307 -0.00001 0.00000 -0.00023 -0.00023 2.06284 A9 2.06307 -0.00001 0.00000 -0.00023 -0.00023 2.06284 A10 1.00794 -0.00005 0.00000 -0.00017 -0.00017 1.00777 A11 2.07708 0.00002 0.00000 0.00012 0.00012 2.07720 A12 2.07473 -0.00001 0.00000 0.00004 0.00004 2.07477 A13 2.45496 -0.00003 0.00000 -0.00060 -0.00060 2.45436 A14 1.69417 0.00002 0.00000 0.00018 0.00018 1.69435 A15 1.98624 0.00001 0.00000 0.00017 0.00017 1.98641 A16 1.00794 -0.00005 0.00000 -0.00017 -0.00017 1.00777 A17 1.69417 0.00002 0.00000 0.00018 0.00018 1.69435 A18 2.45496 -0.00003 0.00000 -0.00060 -0.00060 2.45436 A19 2.07473 -0.00001 0.00000 0.00004 0.00004 2.07477 A20 2.07708 0.00002 0.00000 0.00012 0.00012 2.07720 A21 1.98624 0.00001 0.00000 0.00017 0.00017 1.98641 A22 2.10296 0.00002 0.00000 0.00020 0.00020 2.10317 A23 2.06307 -0.00001 0.00000 -0.00023 -0.00023 2.06284 A24 2.06307 -0.00001 0.00000 -0.00023 -0.00023 2.06284 A25 1.00794 -0.00005 0.00000 -0.00017 -0.00017 1.00777 A26 1.69417 0.00002 0.00000 0.00018 0.00018 1.69435 A27 2.45496 -0.00003 0.00000 -0.00060 -0.00060 2.45436 A28 2.07473 -0.00001 0.00000 0.00004 0.00004 2.07477 A29 2.07708 0.00002 0.00000 0.00012 0.00012 2.07720 A30 1.98624 0.00001 0.00000 0.00017 0.00017 1.98641 D1 0.76299 0.00002 0.00000 0.00023 0.00023 0.76322 D2 -2.02512 0.00003 0.00000 0.00108 0.00108 -2.02404 D3 3.10328 -0.00003 0.00000 -0.00055 -0.00055 3.10273 D4 0.31518 -0.00002 0.00000 0.00030 0.00030 0.31548 D5 -0.62505 0.00001 0.00000 0.00013 0.00013 -0.62491 D6 2.87003 0.00003 0.00000 0.00098 0.00098 2.87102 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.05056 0.00002 0.00000 0.00003 0.00003 1.05059 D9 -1.43563 0.00000 0.00000 0.00029 0.00029 -1.43534 D10 1.43563 0.00000 0.00000 -0.00029 -0.00029 1.43534 D11 -0.65540 0.00001 0.00000 -0.00026 -0.00026 -0.65567 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05056 -0.00002 0.00000 -0.00003 -0.00003 -1.05059 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65540 -0.00001 0.00000 0.00026 0.00026 0.65567 D16 -0.76299 -0.00002 0.00000 -0.00023 -0.00023 -0.76322 D17 -3.10328 0.00003 0.00000 0.00055 0.00055 -3.10273 D18 0.62505 -0.00001 0.00000 -0.00013 -0.00013 0.62491 D19 2.02512 -0.00003 0.00000 -0.00108 -0.00108 2.02404 D20 -0.31518 0.00002 0.00000 -0.00030 -0.00030 -0.31548 D21 -2.87003 -0.00003 0.00000 -0.00098 -0.00098 -2.87102 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05056 -0.00002 0.00000 -0.00003 -0.00003 -1.05059 D24 1.43563 0.00000 0.00000 -0.00029 -0.00029 1.43534 D25 -1.43563 0.00000 0.00000 0.00029 0.00029 -1.43534 D26 0.65540 -0.00001 0.00000 0.00026 0.00026 0.65567 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05056 0.00002 0.00000 0.00003 0.00003 1.05059 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65540 0.00001 0.00000 -0.00026 -0.00026 -0.65567 D31 0.76299 0.00002 0.00000 0.00023 0.00023 0.76322 D32 -2.02512 0.00003 0.00000 0.00108 0.00108 -2.02404 D33 -0.62505 0.00001 0.00000 0.00013 0.00013 -0.62491 D34 2.87003 0.00003 0.00000 0.00098 0.00098 2.87102 D35 3.10328 -0.00003 0.00000 -0.00055 -0.00055 3.10273 D36 0.31518 -0.00002 0.00000 0.00030 0.00030 0.31548 D37 -0.76299 -0.00002 0.00000 -0.00023 -0.00023 -0.76322 D38 0.62505 -0.00001 0.00000 -0.00013 -0.00013 0.62491 D39 -3.10328 0.00003 0.00000 0.00055 0.00055 -3.10273 D40 2.02512 -0.00003 0.00000 -0.00108 -0.00108 2.02404 D41 -2.87003 -0.00003 0.00000 -0.00098 -0.00098 -2.87102 D42 -0.31518 0.00002 0.00000 -0.00030 -0.00030 -0.31548 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-2.122643D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3162 1.5092 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1465 5.9354 1.5531 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0733 1.0854 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 1.5092 1.3162 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1465 1.5531 5.9354 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0854 1.0733 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0847 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 1.5092 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0854 1.0733 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3162 1.5092 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0747 1.0847 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0733 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7508 29.4008 111.3391 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0077 121.8564 109.9912 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8734 121.8146 109.9749 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6587 145.998 108.3434 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0688 95.2098 109.3857 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8031 116.3286 107.7201 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4909 124.7921 124.7921 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.205 119.68 115.5194 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.205 115.5194 119.68 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7508 111.3391 29.4008 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0077 109.9912 121.8564 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8734 109.9749 121.8146 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6587 108.3434 145.998 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0688 109.3857 95.2098 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8031 107.7201 116.3286 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7508 111.3391 29.4008 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0688 109.3857 95.2098 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6587 108.3434 145.998 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8734 109.9749 121.8146 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0077 109.9912 121.8564 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8031 107.7201 116.3286 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4909 124.7921 124.7921 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.205 115.5194 119.68 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.205 119.68 115.5194 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7508 29.4008 111.3391 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0688 95.2098 109.3857 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6587 145.998 108.3434 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8734 121.8146 109.9749 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0077 121.8564 109.9912 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8031 116.3286 107.7201 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7159 26.8438 114.5593 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -116.0309 -152.0436 -64.3696 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.805 179.1493 -125.3306 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0583 0.2619 55.7405 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8125 -1.1146 -6.851 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4408 179.998 174.2201 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -180.0 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1924 23.581 58.2468 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2557 -135.098 -58.9212 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2557 135.098 58.9212 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5519 -21.321 -62.832 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1924 -23.581 -58.2468 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5519 21.321 62.832 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7159 -114.5593 -26.8438 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.805 125.3306 -179.1493 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8125 6.851 1.1146 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 116.0309 64.3696 152.0436 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0583 -55.7405 -0.2619 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4408 -174.2201 -179.998 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1924 -58.2468 -23.581 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2557 58.9212 135.098 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2557 -58.9212 -135.098 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5519 62.832 21.321 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1924 58.2468 23.581 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5519 -62.832 -21.321 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7159 114.5593 26.8438 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -116.0309 -64.3696 -152.0436 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8125 -6.851 -1.1146 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4408 174.2201 179.998 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.805 -125.3306 179.1493 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0583 55.7405 0.2619 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7159 -26.8438 -114.5593 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8125 1.1146 6.851 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.805 -179.1493 125.3306 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 116.0309 152.0436 64.3696 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4408 -179.998 -174.2201 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0583 -0.2619 -55.7405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507751 -0.110644 0.435464 2 6 0 -1.123604 0.476696 -0.763500 3 6 0 -0.154256 -0.118342 -1.561213 4 6 0 0.154256 0.118342 1.561213 5 6 0 1.123604 -0.476696 0.763500 6 6 0 1.507751 0.110644 -0.435464 7 1 0 -2.234715 0.388783 1.051798 8 1 0 -1.325163 1.524082 -0.904170 9 1 0 1.325163 -1.524082 0.904170 10 1 0 1.548881 1.182270 -0.498393 11 1 0 2.234715 -0.388783 -1.051798 12 1 0 -1.548881 -1.182270 0.498393 13 1 0 0.150829 0.375216 -2.467356 14 1 0 -0.114870 -1.190426 -1.617059 15 1 0 0.114870 1.190426 1.617059 16 1 0 -0.150829 -0.375216 2.467356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389263 0.000000 3 C 2.412204 1.389263 0.000000 4 C 2.020399 2.676870 3.146545 0.000000 5 C 2.676870 2.879345 2.676870 1.389263 0.000000 6 C 3.146545 2.676870 2.020399 2.412204 1.389263 7 H 1.075998 2.130165 3.378360 2.457605 3.480011 8 H 2.121388 1.075840 2.121388 3.200453 3.575010 9 H 3.200453 3.575010 3.200453 2.121388 1.075840 10 H 3.447712 2.776741 2.392039 2.705346 2.127299 11 H 4.036752 3.480011 2.457605 3.378360 2.130165 12 H 1.074260 2.127299 2.705346 2.392039 2.776741 13 H 3.378360 2.130165 1.075998 4.036752 3.480011 14 H 2.705346 2.127299 1.074260 3.447712 2.776741 15 H 2.392039 2.776741 3.447712 1.074260 2.127299 16 H 2.457605 3.480011 4.036752 1.075998 2.130165 6 7 8 9 10 6 C 0.000000 7 H 4.036752 0.000000 8 H 3.200453 2.437621 0.000000 9 H 2.121388 4.043956 4.425565 0.000000 10 H 1.074260 4.165130 2.922605 3.056398 0.000000 11 H 1.075998 5.000553 4.043956 2.437621 1.801343 12 H 3.447712 1.801343 3.056398 2.922605 4.022531 13 H 2.457605 4.251523 2.437621 4.043956 2.546115 14 H 2.392039 3.756387 3.056398 2.922605 3.106311 15 H 2.705346 2.546115 2.922605 3.056398 2.555697 16 H 3.378360 2.632504 4.043956 2.437621 3.756387 11 12 13 14 15 11 H 0.000000 12 H 4.165130 0.000000 13 H 2.632504 3.756387 0.000000 14 H 2.546115 2.555697 1.801343 0.000000 15 H 3.756387 3.106311 4.165130 4.022531 0.000000 16 H 4.251523 2.546115 5.000553 4.165130 1.801343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010200 -1.206102 2 6 0 -0.627591 1.295680 0.000000 3 6 0 0.000000 1.010200 1.206102 4 6 0 0.000000 -1.010200 -1.206102 5 6 0 0.627591 -1.295680 0.000000 6 6 0 0.000000 -1.010200 1.206102 7 1 0 -0.522300 1.208190 -2.125762 8 1 0 -1.696089 1.421158 0.000000 9 1 0 1.696089 -1.421158 0.000000 10 1 0 -1.065098 -1.130425 1.277849 11 1 0 0.522300 -1.208190 2.125762 12 1 0 1.065098 1.130425 -1.277849 13 1 0 -0.522300 1.208190 2.125762 14 1 0 1.065098 1.130425 1.277849 15 1 0 -1.065098 -1.130425 -1.277849 16 1 0 0.522300 -1.208190 -2.125762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912508 4.0331478 2.4715244 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10053 -1.03226 -0.95520 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65472 -0.63081 -0.60680 Alpha occ. eigenvalues -- -0.57220 -0.52882 -0.50799 -0.50752 -0.50295 Alpha occ. eigenvalues -- -0.47900 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14409 0.20680 0.28004 0.28804 0.30974 Alpha virt. eigenvalues -- 0.32786 0.33091 0.34119 0.37759 0.38025 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41861 0.53027 0.53986 Alpha virt. eigenvalues -- 0.57308 0.57354 0.88003 0.88841 0.89368 Alpha virt. eigenvalues -- 0.93598 0.97951 0.98270 1.06956 1.07129 Alpha virt. eigenvalues -- 1.07494 1.09171 1.12151 1.14699 1.20020 Alpha virt. eigenvalues -- 1.26119 1.28953 1.29584 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38376 1.40623 1.41953 1.43384 Alpha virt. eigenvalues -- 1.45967 1.48865 1.61271 1.62698 1.67679 Alpha virt. eigenvalues -- 1.77734 1.95849 2.00030 2.28224 2.30815 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373065 0.438419 -0.112897 0.093336 -0.055792 -0.018428 2 C 0.438419 5.303845 0.438419 -0.055792 -0.052584 -0.055792 3 C -0.112897 0.438419 5.373065 -0.018428 -0.055792 0.093336 4 C 0.093336 -0.055792 -0.018428 5.373065 0.438419 -0.112897 5 C -0.055792 -0.052584 -0.055792 0.438419 5.303845 0.438419 6 C -0.018428 -0.055792 0.093336 -0.112897 0.438419 5.373065 7 H 0.387641 -0.044482 0.003386 -0.010525 0.001083 0.000187 8 H -0.042343 0.407688 -0.042343 0.000216 0.000009 0.000216 9 H 0.000216 0.000009 0.000216 -0.042343 0.407688 -0.042343 10 H 0.000461 -0.006402 -0.021023 0.000553 -0.049733 0.397101 11 H 0.000187 0.001083 -0.010525 0.003386 -0.044482 0.387641 12 H 0.397101 -0.049733 0.000553 -0.021023 -0.006402 0.000461 13 H 0.003386 -0.044482 0.387641 0.000187 0.001083 -0.010525 14 H 0.000553 -0.049733 0.397101 0.000461 -0.006402 -0.021023 15 H -0.021023 -0.006402 0.000461 0.397101 -0.049733 0.000553 16 H -0.010525 0.001083 0.000187 0.387641 -0.044482 0.003386 7 8 9 10 11 12 1 C 0.387641 -0.042343 0.000216 0.000461 0.000187 0.397101 2 C -0.044482 0.407688 0.000009 -0.006402 0.001083 -0.049733 3 C 0.003386 -0.042343 0.000216 -0.021023 -0.010525 0.000553 4 C -0.010525 0.000216 -0.042343 0.000553 0.003386 -0.021023 5 C 0.001083 0.000009 0.407688 -0.049733 -0.044482 -0.006402 6 C 0.000187 0.000216 -0.042343 0.397101 0.387641 0.000461 7 H 0.471800 -0.002378 -0.000016 -0.000011 0.000000 -0.024096 8 H -0.002378 0.468617 0.000004 0.000396 -0.000016 0.002273 9 H -0.000016 0.000004 0.468617 0.002273 -0.002378 0.000396 10 H -0.000011 0.000396 0.002273 0.474410 -0.024096 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024096 0.471800 -0.000011 12 H -0.024096 0.002273 0.000396 -0.000005 -0.000011 0.474410 13 H -0.000062 -0.002378 -0.000016 -0.000562 -0.000291 -0.000042 14 H -0.000042 0.002273 0.000396 0.000959 -0.000562 0.001854 15 H -0.000562 0.000396 0.002273 0.001854 -0.000042 0.000959 16 H -0.000291 -0.000016 -0.002378 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003386 0.000553 -0.021023 -0.010525 2 C -0.044482 -0.049733 -0.006402 0.001083 3 C 0.387641 0.397101 0.000461 0.000187 4 C 0.000187 0.000461 0.397101 0.387641 5 C 0.001083 -0.006402 -0.049733 -0.044482 6 C -0.010525 -0.021023 0.000553 0.003386 7 H -0.000062 -0.000042 -0.000562 -0.000291 8 H -0.002378 0.002273 0.000396 -0.000016 9 H -0.000016 0.000396 0.002273 -0.002378 10 H -0.000562 0.000959 0.001854 -0.000042 11 H -0.000291 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001854 0.000959 -0.000562 13 H 0.471800 -0.024096 -0.000011 0.000000 14 H -0.024096 0.474410 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474410 -0.024096 16 H 0.000000 -0.000011 -0.024096 0.471800 Mulliken atomic charges: 1 1 C -0.433355 2 C -0.225145 3 C -0.433355 4 C -0.433355 5 C -0.225145 6 C -0.433355 7 H 0.218369 8 H 0.207388 9 H 0.207388 10 H 0.223866 11 H 0.218369 12 H 0.223866 13 H 0.218369 14 H 0.223866 15 H 0.223866 16 H 0.218369 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008879 2 C -0.017757 3 C 0.008879 4 C 0.008879 5 C -0.017757 6 C 0.008879 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3655 YY= -44.8772 ZZ= -35.6445 XY= 0.0730 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5969 YY= -5.9148 ZZ= 3.3179 XY= 0.0730 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7173 YYYY= -393.4161 ZZZZ= -308.2025 XXXY= 29.5244 XXXZ= 0.0000 YYYX= 34.8167 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9643 XXZZ= -69.6045 YYZZ= -110.6902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9831 N-N= 2.317573831870D+02 E-N=-1.001855790370D+03 KE= 2.312266165893D+02 Symmetry AG KE= 7.470587707989D+01 Symmetry BG KE= 3.950859061227D+01 Symmetry AU KE= 4.131941042505D+01 Symmetry BU KE= 7.569273847214D+01 1|1|UNPC-CHWS-LAP77|FTS|RHF|3-21G|C6H10|MC1210|06-Feb-2013|0||# opt=qs t2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.5077 514762,-0.1106440602,0.4354641539|C,-1.1236040244,0.4766959473,-0.7634 999926|C,-0.1542555049,-0.118341818,-1.5612130233|C,0.1542555043,0.118 3418183,1.5612130231|C,1.1236040237,-0.476695947,0.7634999925|C,1.5077 514756,0.1106440604,-0.435464154|H,-2.2347149107,0.3887831605,1.051798 0875|H,-1.3251632355,1.5240816337,-0.9041697538|H,1.3251632349,-1.5240 816334,0.9041697537|H,1.5488806361,1.1822702479,-0.4983926593|H,2.2347 1491,-0.3887831603,-1.0517980876|H,-1.5488806367,-1.1822702476,0.49839 26591|H,0.1508289509,0.3752158213,-2.4673560766|H,-0.1148703958,-1.190 4259155,-1.6170591638|H,0.1148703952,1.1904259157,1.6170591636|H,-0.15 08289515,-0.375215821,2.4673560765||Version=EM64W-G09RevC.01|State=1-A G|HF=-231.6193223|RMSD=2.878e-009|RMSF=3.029e-005|Dipole=0.,0.,0.|Quad rupole=-2.1909848,1.8616696,0.3293152,-0.5471548,-3.1552567,-0.3685693 |PG=C02H [SGH(C2H2),X(C4H8)]||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 2 minutes 43.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 06 14:32:37 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\boat optimisation\boat_optimisation.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5077514762,-0.1106440602,0.4354641539 C,0,-1.1236040244,0.4766959473,-0.7634999926 C,0,-0.1542555049,-0.118341818,-1.5612130233 C,0,0.1542555043,0.1183418183,1.5612130231 C,0,1.1236040237,-0.476695947,0.7634999925 C,0,1.5077514756,0.1106440604,-0.435464154 H,0,-2.2347149107,0.3887831605,1.0517980875 H,0,-1.3251632355,1.5240816337,-0.9041697538 H,0,1.3251632349,-1.5240816334,0.9041697537 H,0,1.5488806361,1.1822702479,-0.4983926593 H,0,2.23471491,-0.3887831603,-1.0517980876 H,0,-1.5488806367,-1.1822702476,0.4983926591 H,0,0.1508289509,0.3752158213,-2.4673560766 H,0,-0.1148703958,-1.1904259155,-1.6170591638 H,0,0.1148703952,1.1904259157,1.6170591636 H,0,-0.1508289515,-0.375215821,2.4673560765 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1465 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1465 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7508 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0077 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8734 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6587 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0688 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8031 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4909 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.205 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.205 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7508 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0077 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8734 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6587 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0688 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8031 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7508 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0688 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6587 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8734 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0077 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8031 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4909 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.205 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.205 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7508 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0688 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6587 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8734 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0077 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8031 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7159 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -116.0309 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.805 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0583 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8125 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4408 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.1924 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2557 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2557 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5519 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.1924 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -180.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5519 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7159 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.805 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8125 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 116.0309 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0583 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4408 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.1924 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2557 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2557 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5519 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.1924 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -180.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5519 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7159 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -116.0309 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8125 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4408 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.805 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0583 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7159 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8125 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.805 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 116.0309 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4408 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0583 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507751 -0.110644 0.435464 2 6 0 -1.123604 0.476696 -0.763500 3 6 0 -0.154256 -0.118342 -1.561213 4 6 0 0.154256 0.118342 1.561213 5 6 0 1.123604 -0.476696 0.763500 6 6 0 1.507751 0.110644 -0.435464 7 1 0 -2.234715 0.388783 1.051798 8 1 0 -1.325163 1.524082 -0.904170 9 1 0 1.325163 -1.524082 0.904170 10 1 0 1.548881 1.182270 -0.498393 11 1 0 2.234715 -0.388783 -1.051798 12 1 0 -1.548881 -1.182270 0.498393 13 1 0 0.150829 0.375216 -2.467356 14 1 0 -0.114870 -1.190426 -1.617059 15 1 0 0.114870 1.190426 1.617059 16 1 0 -0.150829 -0.375216 2.467356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389263 0.000000 3 C 2.412204 1.389263 0.000000 4 C 2.020399 2.676870 3.146545 0.000000 5 C 2.676870 2.879345 2.676870 1.389263 0.000000 6 C 3.146545 2.676870 2.020399 2.412204 1.389263 7 H 1.075998 2.130165 3.378360 2.457605 3.480011 8 H 2.121388 1.075840 2.121388 3.200453 3.575010 9 H 3.200453 3.575010 3.200453 2.121388 1.075840 10 H 3.447712 2.776741 2.392039 2.705346 2.127299 11 H 4.036752 3.480011 2.457605 3.378360 2.130165 12 H 1.074260 2.127299 2.705346 2.392039 2.776741 13 H 3.378360 2.130165 1.075998 4.036752 3.480011 14 H 2.705346 2.127299 1.074260 3.447712 2.776741 15 H 2.392039 2.776741 3.447712 1.074260 2.127299 16 H 2.457605 3.480011 4.036752 1.075998 2.130165 6 7 8 9 10 6 C 0.000000 7 H 4.036752 0.000000 8 H 3.200453 2.437621 0.000000 9 H 2.121388 4.043956 4.425565 0.000000 10 H 1.074260 4.165130 2.922605 3.056398 0.000000 11 H 1.075998 5.000553 4.043956 2.437621 1.801343 12 H 3.447712 1.801343 3.056398 2.922605 4.022531 13 H 2.457605 4.251523 2.437621 4.043956 2.546115 14 H 2.392039 3.756387 3.056398 2.922605 3.106311 15 H 2.705346 2.546115 2.922605 3.056398 2.555697 16 H 3.378360 2.632504 4.043956 2.437621 3.756387 11 12 13 14 15 11 H 0.000000 12 H 4.165130 0.000000 13 H 2.632504 3.756387 0.000000 14 H 2.546115 2.555697 1.801343 0.000000 15 H 3.756387 3.106311 4.165130 4.022531 0.000000 16 H 4.251523 2.546115 5.000553 4.165130 1.801343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010200 -1.206102 2 6 0 -0.627591 1.295680 0.000000 3 6 0 0.000000 1.010200 1.206102 4 6 0 0.000000 -1.010200 -1.206102 5 6 0 0.627591 -1.295680 0.000000 6 6 0 0.000000 -1.010200 1.206102 7 1 0 -0.522300 1.208190 -2.125762 8 1 0 -1.696089 1.421158 0.000000 9 1 0 1.696089 -1.421158 0.000000 10 1 0 -1.065098 -1.130425 1.277849 11 1 0 0.522300 -1.208190 2.125762 12 1 0 1.065098 1.130425 -1.277849 13 1 0 -0.522300 1.208190 2.125762 14 1 0 1.065098 1.130425 1.277849 15 1 0 -1.065098 -1.130425 -1.277849 16 1 0 0.522300 -1.208190 -2.125762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912508 4.0331478 2.4715244 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7573831870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\boat optimisation\boat_optimisation.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) 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. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619322254 A.U. after 1 cycles Convg = 0.3395D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652847. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D+01 3.42D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.98D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.47D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-12 6.79D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.09D-14 1.09D-07. Inverted reduced A of dimension 28 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4653183. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 6.97D-02 1.25D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.01D-03 3.23D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.83D-04 4.26D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 3.71D-06 4.56D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 4.09D-08 4.62D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 5.19D-10 3.49D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 3.90D-12 2.80D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 3.35D-14 3.05D-08. Inverted reduced A of dimension 111 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10053 -1.03226 -0.95520 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65472 -0.63081 -0.60680 Alpha occ. eigenvalues -- -0.57220 -0.52882 -0.50799 -0.50752 -0.50295 Alpha occ. eigenvalues -- -0.47900 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14409 0.20680 0.28004 0.28804 0.30974 Alpha virt. eigenvalues -- 0.32786 0.33091 0.34119 0.37759 0.38025 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41861 0.53027 0.53986 Alpha virt. eigenvalues -- 0.57308 0.57354 0.88003 0.88841 0.89368 Alpha virt. eigenvalues -- 0.93598 0.97951 0.98270 1.06956 1.07129 Alpha virt. eigenvalues -- 1.07494 1.09171 1.12151 1.14699 1.20020 Alpha virt. eigenvalues -- 1.26119 1.28953 1.29584 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38376 1.40623 1.41953 1.43384 Alpha virt. eigenvalues -- 1.45967 1.48865 1.61271 1.62698 1.67679 Alpha virt. eigenvalues -- 1.77734 1.95849 2.00030 2.28224 2.30815 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373065 0.438419 -0.112897 0.093336 -0.055792 -0.018428 2 C 0.438419 5.303845 0.438419 -0.055792 -0.052584 -0.055792 3 C -0.112897 0.438419 5.373065 -0.018428 -0.055792 0.093336 4 C 0.093336 -0.055792 -0.018428 5.373065 0.438419 -0.112897 5 C -0.055792 -0.052584 -0.055792 0.438419 5.303845 0.438419 6 C -0.018428 -0.055792 0.093336 -0.112897 0.438419 5.373065 7 H 0.387641 -0.044482 0.003386 -0.010525 0.001083 0.000187 8 H -0.042343 0.407688 -0.042343 0.000216 0.000009 0.000216 9 H 0.000216 0.000009 0.000216 -0.042343 0.407688 -0.042343 10 H 0.000461 -0.006402 -0.021023 0.000553 -0.049733 0.397101 11 H 0.000187 0.001083 -0.010525 0.003386 -0.044482 0.387641 12 H 0.397101 -0.049733 0.000553 -0.021023 -0.006402 0.000461 13 H 0.003386 -0.044482 0.387641 0.000187 0.001083 -0.010525 14 H 0.000553 -0.049733 0.397101 0.000461 -0.006402 -0.021023 15 H -0.021023 -0.006402 0.000461 0.397101 -0.049733 0.000553 16 H -0.010525 0.001083 0.000187 0.387641 -0.044482 0.003386 7 8 9 10 11 12 1 C 0.387641 -0.042343 0.000216 0.000461 0.000187 0.397101 2 C -0.044482 0.407688 0.000009 -0.006402 0.001083 -0.049733 3 C 0.003386 -0.042343 0.000216 -0.021023 -0.010525 0.000553 4 C -0.010525 0.000216 -0.042343 0.000553 0.003386 -0.021023 5 C 0.001083 0.000009 0.407688 -0.049733 -0.044482 -0.006402 6 C 0.000187 0.000216 -0.042343 0.397101 0.387641 0.000461 7 H 0.471800 -0.002378 -0.000016 -0.000011 0.000000 -0.024096 8 H -0.002378 0.468617 0.000004 0.000396 -0.000016 0.002273 9 H -0.000016 0.000004 0.468617 0.002273 -0.002378 0.000396 10 H -0.000011 0.000396 0.002273 0.474410 -0.024096 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024096 0.471800 -0.000011 12 H -0.024096 0.002273 0.000396 -0.000005 -0.000011 0.474410 13 H -0.000062 -0.002378 -0.000016 -0.000562 -0.000291 -0.000042 14 H -0.000042 0.002273 0.000396 0.000959 -0.000562 0.001854 15 H -0.000562 0.000396 0.002273 0.001854 -0.000042 0.000959 16 H -0.000291 -0.000016 -0.002378 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003386 0.000553 -0.021023 -0.010525 2 C -0.044482 -0.049733 -0.006402 0.001083 3 C 0.387641 0.397101 0.000461 0.000187 4 C 0.000187 0.000461 0.397101 0.387641 5 C 0.001083 -0.006402 -0.049733 -0.044482 6 C -0.010525 -0.021023 0.000553 0.003386 7 H -0.000062 -0.000042 -0.000562 -0.000291 8 H -0.002378 0.002273 0.000396 -0.000016 9 H -0.000016 0.000396 0.002273 -0.002378 10 H -0.000562 0.000959 0.001854 -0.000042 11 H -0.000291 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001854 0.000959 -0.000562 13 H 0.471800 -0.024096 -0.000011 0.000000 14 H -0.024096 0.474410 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474410 -0.024096 16 H 0.000000 -0.000011 -0.024096 0.471800 Mulliken atomic charges: 1 1 C -0.433355 2 C -0.225145 3 C -0.433355 4 C -0.433355 5 C -0.225145 6 C -0.433355 7 H 0.218369 8 H 0.207388 9 H 0.207388 10 H 0.223866 11 H 0.218369 12 H 0.223866 13 H 0.218369 14 H 0.223866 15 H 0.223866 16 H 0.218369 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008879 2 C -0.017757 3 C 0.008879 4 C 0.008879 5 C -0.017757 6 C 0.008879 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084219 2 C -0.212377 3 C 0.084219 4 C 0.084219 5 C -0.212377 6 C 0.084219 7 H 0.017984 8 H 0.027478 9 H 0.027478 10 H -0.009754 11 H 0.017984 12 H -0.009754 13 H 0.017984 14 H -0.009754 15 H -0.009754 16 H 0.017984 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092450 2 C -0.184899 3 C 0.092450 4 C 0.092450 5 C -0.184899 6 C 0.092450 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3655 YY= -44.8772 ZZ= -35.6445 XY= 0.0730 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5969 YY= -5.9148 ZZ= 3.3179 XY= 0.0730 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7173 YYYY= -393.4161 ZZZZ= -308.2025 XXXY= 29.5244 XXXZ= 0.0000 YYYX= 34.8167 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9643 XXZZ= -69.6045 YYZZ= -110.6902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9831 N-N= 2.317573831870D+02 E-N=-1.001855790392D+03 KE= 2.312266165956D+02 Symmetry AG KE= 7.470587708139D+01 Symmetry BG KE= 3.950859060996D+01 Symmetry AU KE= 4.131941042592D+01 Symmetry BU KE= 7.569273847831D+01 Exact polarizability: 53.541 -8.608 60.387 0.000 0.000 70.938 Approx polarizability: 50.670 -10.883 59.071 0.000 0.000 69.186 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.1247 -5.2238 -0.0011 0.0006 0.0013 3.1853 Low frequencies --- 4.6554 209.5491 395.8688 ****** 1 imaginary frequencies (negative Signs) ****** 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 AU AU AG Frequencies -- -818.1247 209.5491 395.8688 Red. masses -- 9.8798 2.2190 6.7617 Frc consts -- 3.8962 0.0574 0.6243 IR Inten -- 5.8663 1.5715 0.0000 Raman Activ -- 0.0000 0.0000 16.8671 Depolar (P) -- 0.0000 0.0000 0.3838 Depolar (U) -- 0.0000 0.0000 0.5547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.43 0.07 0.16 0.00 0.03 -0.04 0.33 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 -0.06 -0.04 0.19 0.00 3 6 0.05 -0.43 0.07 -0.16 0.00 0.03 -0.04 0.33 0.00 4 6 0.05 -0.43 0.07 -0.16 0.00 0.03 0.04 -0.33 0.00 5 6 0.00 0.00 -0.13 0.00 0.00 -0.06 0.04 -0.19 0.00 6 6 -0.05 0.43 0.07 0.16 0.00 0.03 0.04 -0.33 0.00 7 1 -0.04 -0.01 -0.02 0.32 0.07 -0.05 -0.05 0.24 -0.01 8 1 0.00 0.00 -0.05 0.00 0.00 -0.21 -0.03 0.26 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 -0.21 0.03 -0.26 0.00 10 1 0.00 -0.21 0.05 0.18 -0.12 0.20 0.03 -0.15 -0.02 11 1 -0.04 -0.01 -0.02 0.32 0.07 -0.05 0.05 -0.24 0.01 12 1 0.00 -0.21 0.05 0.18 -0.12 0.20 -0.03 0.15 0.02 13 1 0.04 0.01 -0.02 -0.32 -0.07 -0.05 -0.05 0.24 0.01 14 1 0.00 0.21 0.05 -0.18 0.12 0.20 -0.03 0.15 -0.02 15 1 0.00 0.21 0.05 -0.18 0.12 0.20 0.03 -0.15 0.02 16 1 0.04 0.01 -0.02 -0.32 -0.07 -0.05 0.05 -0.24 -0.01 4 5 6 BG BU AG Frequencies -- 419.1869 422.0381 497.0865 Red. masses -- 4.3762 1.9979 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3366 0.0000 Raman Activ -- 17.2172 0.0000 3.8915 Depolar (P) -- 0.7500 0.7500 0.5423 Depolar (U) -- 0.8571 0.8571 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.20 0.17 -0.05 -0.06 -0.05 0.06 0.02 0.09 2 6 0.00 0.00 0.12 0.11 0.12 0.00 -0.11 -0.03 0.00 3 6 -0.01 0.20 0.17 -0.05 -0.06 0.05 0.06 0.02 -0.09 4 6 0.01 -0.20 -0.17 -0.05 -0.06 0.05 -0.06 -0.02 0.09 5 6 0.00 0.00 -0.12 0.11 0.12 0.00 0.11 0.03 0.00 6 6 -0.01 0.20 -0.17 -0.05 -0.06 -0.05 -0.06 -0.02 -0.09 7 1 0.09 -0.14 0.14 -0.16 -0.02 0.02 0.29 0.02 -0.04 8 1 0.00 0.00 0.11 0.15 0.42 0.00 -0.12 -0.13 0.00 9 1 0.00 0.00 -0.11 0.15 0.42 0.00 0.12 0.13 0.00 10 1 -0.02 0.26 -0.23 -0.04 -0.20 -0.24 -0.08 0.00 -0.36 11 1 -0.09 0.14 -0.14 -0.16 -0.02 0.02 -0.29 -0.02 0.04 12 1 0.02 -0.26 0.23 -0.04 -0.20 -0.24 0.08 0.00 0.36 13 1 -0.09 0.14 0.14 -0.16 -0.02 -0.02 0.29 0.02 0.04 14 1 -0.02 0.26 0.23 -0.04 -0.20 0.24 0.08 0.00 -0.36 15 1 0.02 -0.26 -0.23 -0.04 -0.20 0.24 -0.08 0.00 0.36 16 1 0.09 -0.14 -0.14 -0.16 -0.02 -0.02 -0.29 -0.02 -0.04 7 8 9 BU AG BU Frequencies -- 528.2337 574.8750 876.1583 Red. masses -- 1.5772 2.6387 1.6031 Frc consts -- 0.2593 0.5138 0.7250 IR Inten -- 1.2961 0.0000 171.6254 Raman Activ -- 0.0000 36.2081 0.0000 Depolar (P) -- 0.0000 0.7495 0.7500 Depolar (U) -- 0.0000 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.07 -0.07 -0.08 0.05 0.02 -0.04 0.02 2 6 -0.07 0.08 0.00 -0.07 0.21 0.00 -0.02 0.15 0.00 3 6 0.01 -0.05 -0.07 -0.07 -0.08 -0.05 0.02 -0.04 -0.02 4 6 0.01 -0.05 -0.07 0.07 0.08 0.05 0.02 -0.04 -0.02 5 6 -0.07 0.08 0.00 0.07 -0.21 0.00 -0.02 0.15 0.00 6 6 0.01 -0.05 0.07 0.07 0.08 -0.05 0.02 -0.04 0.02 7 1 0.23 0.06 -0.03 0.03 -0.05 -0.01 -0.02 -0.38 -0.03 8 1 -0.03 0.37 0.00 -0.02 0.59 0.00 -0.09 -0.36 0.00 9 1 -0.03 0.37 0.00 0.02 -0.59 0.00 -0.09 -0.36 0.00 10 1 0.04 -0.18 0.27 0.06 0.13 -0.11 -0.01 0.14 -0.03 11 1 0.23 0.06 -0.03 -0.03 0.05 0.01 -0.02 -0.38 -0.03 12 1 0.04 -0.18 0.27 -0.06 -0.13 0.11 -0.01 0.14 -0.03 13 1 0.23 0.06 0.03 0.03 -0.05 0.01 -0.02 -0.38 0.03 14 1 0.04 -0.18 -0.27 -0.06 -0.13 -0.11 -0.01 0.14 0.03 15 1 0.04 -0.18 -0.27 0.06 0.13 0.11 -0.01 0.14 0.03 16 1 0.23 0.06 0.03 -0.03 0.05 -0.01 -0.02 -0.38 0.03 10 11 12 AG AU BG Frequencies -- 876.5190 905.2501 909.6396 Red. masses -- 1.3909 1.1815 1.1448 Frc consts -- 0.6296 0.5705 0.5581 IR Inten -- 0.0000 30.3072 0.0000 Raman Activ -- 9.7556 0.0000 0.7420 Depolar (P) -- 0.7223 0.7493 0.7500 Depolar (U) -- 0.8388 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.04 0.01 0.03 -0.04 -0.05 0.01 -0.03 2 6 0.02 0.12 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 3 6 0.02 0.00 -0.04 -0.01 -0.03 -0.04 0.05 -0.01 -0.03 4 6 -0.02 0.00 0.04 -0.01 -0.03 -0.04 -0.05 0.01 0.03 5 6 -0.02 -0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.02 6 6 -0.02 0.00 -0.04 0.01 0.03 -0.04 0.05 -0.01 0.03 7 1 -0.07 -0.34 0.02 0.05 0.45 0.02 0.19 0.26 -0.11 8 1 -0.05 -0.44 0.00 0.00 0.00 0.11 0.00 0.00 0.06 9 1 0.05 0.44 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 10 1 0.00 -0.14 0.06 0.00 0.19 0.03 0.00 0.30 -0.20 11 1 0.07 0.34 -0.02 0.05 0.45 0.02 -0.19 -0.26 0.11 12 1 0.00 0.14 -0.06 0.00 0.19 0.03 0.00 -0.30 0.20 13 1 -0.07 -0.34 -0.02 -0.05 -0.45 0.02 -0.19 -0.26 -0.11 14 1 0.00 0.14 0.06 0.00 -0.19 0.03 0.00 0.30 0.20 15 1 0.00 -0.14 -0.06 0.00 -0.19 0.03 0.00 -0.30 -0.20 16 1 0.07 0.34 0.02 -0.05 -0.45 0.02 0.19 0.26 0.11 13 14 15 AU AG BU Frequencies -- 1019.1615 1087.1808 1097.0536 Red. masses -- 1.2974 1.9464 1.2724 Frc consts -- 0.7940 1.3555 0.9023 IR Inten -- 3.4661 0.0000 38.4066 Raman Activ -- 0.0000 36.3943 0.0000 Depolar (P) -- 0.0000 0.1284 0.0000 Depolar (U) -- 0.0000 0.2275 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.01 0.01 0.03 0.12 0.02 0.00 0.06 2 6 0.00 0.00 -0.02 0.03 -0.10 0.00 -0.02 -0.05 0.00 3 6 0.08 0.02 -0.01 0.01 0.03 -0.12 0.02 0.00 -0.06 4 6 0.08 0.02 -0.01 -0.01 -0.03 0.12 0.02 0.00 -0.06 5 6 0.00 0.00 -0.02 -0.03 0.10 0.00 -0.02 -0.05 0.00 6 6 -0.08 -0.02 -0.01 -0.01 -0.03 -0.12 0.02 0.00 0.06 7 1 0.21 0.07 -0.15 -0.24 -0.21 0.22 -0.17 -0.16 0.14 8 1 0.00 0.00 0.20 0.10 0.37 0.00 0.04 0.45 0.00 9 1 0.00 0.00 0.20 -0.10 -0.37 0.00 0.04 0.45 0.00 10 1 -0.03 -0.25 0.29 0.01 0.03 0.09 -0.01 0.25 -0.08 11 1 0.21 0.07 -0.15 0.24 0.21 -0.22 -0.17 -0.16 0.14 12 1 -0.03 -0.25 0.29 -0.01 -0.03 -0.09 -0.01 0.25 -0.08 13 1 -0.21 -0.07 -0.15 -0.24 -0.21 -0.22 -0.17 -0.16 -0.14 14 1 0.03 0.25 0.29 -0.01 -0.03 0.09 -0.01 0.25 0.08 15 1 0.03 0.25 0.29 0.01 0.03 -0.09 -0.01 0.25 0.08 16 1 -0.21 -0.07 -0.15 0.24 0.21 0.22 -0.17 -0.16 -0.14 16 17 18 BG BU AU Frequencies -- 1107.4505 1135.3691 1137.3483 Red. masses -- 1.0524 1.7049 1.0263 Frc consts -- 0.7605 1.2948 0.7822 IR Inten -- 0.0000 4.2510 2.7794 Raman Activ -- 3.5702 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0968 Depolar (U) -- 0.8571 0.0000 0.1765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.02 0.02 -0.11 0.00 0.02 -0.01 2 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 3 6 0.03 0.00 -0.01 0.02 0.02 0.11 0.00 -0.02 -0.01 4 6 -0.03 0.00 0.01 0.02 0.02 0.11 0.00 -0.02 -0.01 5 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 6 6 0.03 0.00 0.01 0.02 0.02 -0.11 0.00 0.02 -0.01 7 1 0.16 -0.22 -0.16 0.17 -0.28 -0.27 0.11 -0.21 -0.12 8 1 0.00 0.00 0.26 -0.03 0.32 0.00 0.00 0.00 0.16 9 1 0.00 0.00 -0.26 -0.03 0.32 0.00 0.00 0.00 0.16 10 1 0.03 -0.22 -0.25 0.03 0.05 0.02 -0.02 0.36 0.18 11 1 -0.16 0.22 0.16 0.17 -0.28 -0.27 0.11 -0.21 -0.12 12 1 -0.03 0.22 0.25 0.03 0.05 0.02 -0.02 0.36 0.18 13 1 -0.16 0.22 -0.16 0.17 -0.28 0.27 -0.11 0.21 -0.12 14 1 0.03 -0.22 0.25 0.03 0.05 -0.02 0.02 -0.36 0.18 15 1 -0.03 0.22 -0.25 0.03 0.05 -0.02 0.02 -0.36 0.18 16 1 0.16 -0.22 0.16 0.17 -0.28 0.27 -0.11 0.21 -0.12 19 20 21 AG AG BG Frequencies -- 1164.9507 1221.9995 1247.4611 Red. masses -- 1.2579 1.1709 1.2330 Frc consts -- 1.0058 1.0302 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9872 12.6869 7.7091 Depolar (P) -- 0.6640 0.0868 0.7500 Depolar (U) -- 0.7981 0.1598 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.06 -0.04 0.02 0.03 0.00 0.07 0.01 2 6 -0.03 -0.04 0.00 0.04 0.01 0.00 0.00 0.00 0.02 3 6 0.01 0.03 0.06 -0.04 0.02 -0.03 0.00 -0.07 0.01 4 6 -0.01 -0.03 -0.06 0.04 -0.02 0.03 0.00 0.07 -0.01 5 6 0.03 0.04 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.02 6 6 -0.01 -0.03 0.06 0.04 -0.02 -0.03 0.00 -0.07 -0.01 7 1 0.10 -0.39 -0.20 -0.02 0.03 0.02 0.00 -0.35 -0.06 8 1 -0.01 0.20 0.00 0.00 -0.29 0.00 0.00 0.00 -0.01 9 1 0.01 -0.20 0.00 0.00 0.29 0.00 0.00 0.00 0.01 10 1 -0.03 0.16 0.01 0.00 0.45 -0.03 -0.04 0.33 0.05 11 1 -0.10 0.39 0.20 0.02 -0.03 -0.02 0.00 0.35 0.06 12 1 0.03 -0.16 -0.01 0.00 -0.45 0.03 0.04 -0.33 -0.05 13 1 0.10 -0.39 0.20 -0.02 0.03 -0.02 0.00 0.35 -0.06 14 1 0.03 -0.16 0.01 0.00 -0.45 -0.03 -0.04 0.33 -0.05 15 1 -0.03 0.16 -0.01 0.00 0.45 0.03 0.04 -0.33 0.05 16 1 -0.10 0.39 -0.20 0.02 -0.03 0.02 0.00 -0.35 0.06 22 23 24 BU AU AG Frequencies -- 1267.2916 1367.7363 1391.5877 Red. masses -- 1.3421 1.4589 1.8717 Frc consts -- 1.2700 1.6080 2.1356 IR Inten -- 6.1826 2.9359 0.0000 Raman Activ -- 0.0000 0.0000 23.9119 Depolar (P) -- 0.0000 0.2882 0.2109 Depolar (U) -- 0.0000 0.4474 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.04 0.05 0.02 -0.05 0.08 0.00 -0.01 2 6 -0.01 -0.03 0.00 0.00 0.00 0.10 -0.16 0.03 0.00 3 6 0.01 0.07 -0.04 -0.05 -0.02 -0.05 0.08 0.00 0.01 4 6 0.01 0.07 -0.04 -0.05 -0.02 -0.05 -0.08 0.00 -0.01 5 6 -0.01 -0.03 0.00 0.00 0.00 0.10 0.16 -0.03 0.00 6 6 0.01 0.07 0.04 0.05 0.02 -0.05 -0.08 0.00 0.01 7 1 -0.07 -0.26 0.03 0.05 -0.13 -0.09 -0.09 0.10 0.10 8 1 0.00 -0.03 0.00 0.00 0.00 0.52 -0.17 -0.03 0.00 9 1 0.00 -0.03 0.00 0.00 0.00 0.52 0.17 0.03 0.00 10 1 0.04 -0.40 -0.08 0.07 -0.18 -0.19 -0.07 0.18 0.39 11 1 -0.07 -0.26 0.03 0.05 -0.13 -0.09 0.09 -0.10 -0.10 12 1 0.04 -0.40 -0.08 0.07 -0.18 -0.19 0.07 -0.18 -0.39 13 1 -0.07 -0.26 -0.03 -0.05 0.13 -0.09 -0.09 0.10 -0.10 14 1 0.04 -0.40 0.08 -0.07 0.18 -0.19 0.07 -0.18 0.39 15 1 0.04 -0.40 0.08 -0.07 0.18 -0.19 -0.07 0.18 -0.39 16 1 -0.07 -0.26 -0.03 -0.05 0.13 -0.09 0.09 -0.10 0.10 25 26 27 BG BU AU Frequencies -- 1411.7601 1414.4660 1575.2155 Red. masses -- 1.3653 1.9621 1.4014 Frc consts -- 1.6033 2.3129 2.0487 IR Inten -- 0.0000 1.1673 4.9188 Raman Activ -- 26.0938 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.7298 Depolar (U) -- 0.8571 0.0000 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.05 -0.09 0.02 0.03 -0.03 0.02 -0.01 2 6 0.00 0.00 -0.07 0.16 -0.03 0.00 0.00 0.00 0.12 3 6 0.06 -0.02 0.05 -0.09 0.02 -0.03 0.03 -0.02 -0.01 4 6 -0.06 0.02 -0.05 -0.09 0.02 -0.03 0.03 -0.02 -0.01 5 6 0.00 0.00 0.07 0.16 -0.03 0.00 0.00 0.00 0.12 6 6 0.06 -0.02 -0.05 -0.09 0.02 0.03 -0.03 0.02 -0.01 7 1 -0.04 -0.06 0.03 0.06 -0.20 -0.09 0.24 -0.06 -0.19 8 1 0.00 0.00 -0.62 0.18 0.02 0.00 0.00 0.00 -0.50 9 1 0.00 0.00 0.62 0.18 0.02 0.00 0.00 0.00 -0.50 10 1 0.06 -0.06 -0.20 -0.07 0.10 0.38 -0.03 -0.01 -0.14 11 1 0.04 0.06 -0.03 0.06 -0.20 -0.09 0.24 -0.06 -0.19 12 1 -0.06 0.06 0.20 -0.07 0.10 0.38 -0.03 -0.01 -0.14 13 1 0.04 0.06 0.03 0.06 -0.20 0.09 -0.24 0.06 -0.19 14 1 0.06 -0.06 0.20 -0.07 0.10 -0.38 0.03 0.01 -0.14 15 1 -0.06 0.06 -0.20 -0.07 0.10 -0.38 0.03 0.01 -0.14 16 1 -0.04 -0.06 -0.03 0.06 -0.20 0.09 -0.24 0.06 -0.19 28 29 30 BG AU BU Frequencies -- 1606.0308 1677.7912 1679.5801 Red. masses -- 1.2445 1.4317 1.2230 Frc consts -- 1.8913 2.3746 2.0328 IR Inten -- 0.0000 0.1974 11.5557 Raman Activ -- 18.3517 0.0000 0.0000 Depolar (P) -- 0.7500 0.7490 0.0000 Depolar (U) -- 0.8571 0.8565 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 -0.02 0.07 0.04 0.00 -0.06 2 6 0.00 0.00 -0.10 0.00 0.00 -0.09 -0.02 0.02 0.00 3 6 -0.02 -0.01 0.00 0.02 0.02 0.07 0.04 0.00 0.06 4 6 0.02 0.01 0.00 0.02 0.02 0.07 0.04 0.00 0.06 5 6 0.00 0.00 0.10 0.00 0.00 -0.09 -0.02 0.02 0.00 6 6 -0.02 -0.01 0.00 -0.02 -0.02 0.07 0.04 0.00 -0.06 7 1 -0.30 -0.01 0.19 0.28 0.08 -0.08 -0.33 -0.01 0.15 8 1 0.00 0.00 0.30 0.00 0.00 0.21 -0.03 0.00 0.00 9 1 0.00 0.00 -0.30 0.00 0.00 0.21 -0.03 0.00 0.00 10 1 -0.04 0.08 -0.26 -0.06 0.10 -0.34 0.06 -0.06 0.33 11 1 0.30 0.01 -0.19 0.28 0.08 -0.08 -0.33 -0.01 0.15 12 1 0.04 -0.08 0.26 -0.06 0.10 -0.34 0.06 -0.06 0.33 13 1 0.30 0.01 0.19 -0.28 -0.08 -0.08 -0.33 -0.01 -0.15 14 1 -0.04 0.08 0.26 0.06 -0.10 -0.34 0.06 -0.06 -0.33 15 1 0.04 -0.08 -0.26 0.06 -0.10 -0.34 0.06 -0.06 -0.33 16 1 -0.30 -0.01 -0.19 -0.28 -0.08 -0.08 -0.33 -0.01 -0.15 31 32 33 AG BG BU Frequencies -- 1680.8103 1732.0182 3299.1605 Red. masses -- 1.2184 2.5154 1.0604 Frc consts -- 2.0281 4.4460 6.8001 IR Inten -- 0.0000 0.0000 19.0504 Raman Activ -- 18.7580 3.3253 0.0000 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.04 0.01 0.11 0.01 0.01 -0.03 2 6 0.02 -0.01 0.00 0.00 0.00 -0.20 0.02 0.00 0.00 3 6 -0.04 0.00 -0.06 0.04 -0.01 0.11 0.01 0.01 0.03 4 6 0.04 0.00 0.06 -0.04 0.01 -0.11 0.01 0.01 0.03 5 6 -0.02 0.01 0.00 0.00 0.00 0.20 0.02 0.00 0.00 6 6 0.04 0.00 -0.06 0.04 -0.01 -0.11 0.01 0.01 -0.03 7 1 0.33 0.03 -0.15 0.22 0.03 -0.02 0.19 -0.06 0.32 8 1 0.03 -0.01 0.00 0.00 0.00 0.34 -0.28 0.04 0.00 9 1 -0.03 0.01 0.00 0.00 0.00 -0.34 -0.28 0.04 0.00 10 1 0.06 -0.06 0.32 0.07 -0.02 0.32 -0.26 -0.02 0.01 11 1 -0.33 -0.03 0.15 -0.22 -0.03 0.02 0.19 -0.06 0.32 12 1 -0.06 0.06 -0.32 -0.07 0.02 -0.32 -0.26 -0.02 0.01 13 1 0.33 0.03 0.15 -0.22 -0.03 -0.02 0.19 -0.06 -0.32 14 1 -0.06 0.06 0.32 0.07 -0.02 -0.32 -0.26 -0.02 -0.01 15 1 0.06 -0.06 -0.32 -0.07 0.02 0.32 -0.26 -0.02 -0.01 16 1 -0.33 -0.03 -0.15 0.22 0.03 0.02 0.19 -0.06 -0.32 34 35 36 BG AG AU Frequencies -- 3299.6098 3303.9864 3305.9622 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7923 6.8385 6.8070 IR Inten -- 0.0000 0.0000 42.1677 Raman Activ -- 48.6858 150.2883 0.0000 Depolar (P) -- 0.7500 0.2645 0.1504 Depolar (U) -- 0.8571 0.4184 0.2615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.01 0.01 -0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.01 0.01 0.03 -0.01 -0.01 -0.03 4 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 5 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.01 0.01 -0.03 7 1 -0.19 0.06 -0.32 0.17 -0.06 0.29 0.18 -0.06 0.31 8 1 0.00 0.00 0.00 -0.38 0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 0.00 0.00 10 1 -0.32 -0.03 0.01 0.23 0.02 -0.01 -0.34 -0.03 0.02 11 1 0.19 -0.06 0.32 -0.17 0.06 -0.29 0.18 -0.06 0.31 12 1 0.32 0.03 -0.01 -0.23 -0.02 0.01 -0.34 -0.03 0.02 13 1 0.19 -0.06 -0.32 0.17 -0.06 -0.29 -0.18 0.06 0.31 14 1 -0.32 -0.03 -0.01 -0.23 -0.02 -0.01 0.34 0.03 0.02 15 1 0.32 0.03 0.01 0.23 0.02 0.01 0.34 0.03 0.02 16 1 -0.19 0.06 0.32 -0.17 0.06 0.29 -0.18 0.06 0.31 37 38 39 BU AG AU Frequencies -- 3316.9577 3319.4970 3372.3023 Red. masses -- 1.0878 1.0838 1.1146 Frc consts -- 7.0516 7.0362 7.4684 IR Inten -- 26.4641 0.0000 6.3069 Raman Activ -- 0.0000 318.8958 0.0000 Depolar (P) -- 0.7500 0.1428 0.7483 Depolar (U) -- 0.8571 0.2498 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.02 2 6 -0.05 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 4 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 5 6 -0.05 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 7 1 0.04 -0.01 0.07 0.07 -0.02 0.12 0.16 -0.06 0.29 8 1 0.62 -0.08 0.00 0.56 -0.07 0.00 0.00 0.00 0.00 9 1 0.62 -0.08 0.00 -0.56 0.07 0.00 0.00 0.00 0.00 10 1 -0.22 -0.02 0.01 0.26 0.02 -0.01 0.36 0.04 -0.03 11 1 0.04 -0.01 0.07 -0.07 0.02 -0.12 0.16 -0.06 0.29 12 1 -0.22 -0.02 0.01 -0.26 -0.02 0.01 0.36 0.04 -0.03 13 1 0.04 -0.01 -0.07 0.07 -0.02 -0.12 -0.16 0.06 0.29 14 1 -0.22 -0.02 -0.01 -0.26 -0.02 -0.01 -0.36 -0.04 -0.03 15 1 -0.22 -0.02 -0.01 0.26 0.02 0.01 -0.36 -0.04 -0.03 16 1 0.04 -0.01 -0.07 -0.07 0.02 0.12 -0.16 0.06 0.29 40 41 42 AG BG BU Frequencies -- 3377.9557 3378.2814 3382.8164 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4879 7.4986 IR Inten -- 0.0000 0.0000 43.3357 Raman Activ -- 125.0023 93.2879 0.0000 Depolar (P) -- 0.6419 0.7500 0.7500 Depolar (U) -- 0.7819 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 4 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 -0.16 0.06 -0.28 -0.15 0.06 -0.28 -0.15 0.05 -0.27 8 1 -0.17 0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 9 1 0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 10 1 0.35 0.03 -0.03 0.38 0.04 -0.03 -0.36 -0.04 0.03 11 1 0.16 -0.06 0.28 0.15 -0.06 0.28 -0.15 0.05 -0.27 12 1 -0.35 -0.03 0.03 -0.38 -0.04 0.03 -0.36 -0.04 0.03 13 1 -0.16 0.06 0.28 0.15 -0.06 -0.28 -0.15 0.05 0.27 14 1 -0.35 -0.03 -0.03 0.38 0.04 0.03 -0.36 -0.04 -0.03 15 1 0.35 0.03 0.03 -0.38 -0.04 -0.03 -0.36 -0.04 -0.03 16 1 0.16 -0.06 -0.28 -0.15 0.06 0.28 -0.15 0.05 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.08269 447.47708 730.21379 X -0.24080 0.00000 0.97057 Y 0.97057 0.00000 0.24080 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22035 0.19356 0.11861 Rotational constants (GHZ): 4.59125 4.03315 2.47152 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.3 (Joules/Mol) 95.77158 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.57 603.12 607.22 715.20 (Kelvin) 760.01 827.12 1260.59 1261.11 1302.45 1308.77 1466.34 1564.21 1578.41 1593.37 1633.54 1636.39 1676.10 1758.18 1794.82 1823.35 1967.86 2002.18 2031.21 2035.10 2266.38 2310.72 2413.96 2416.54 2418.31 2491.98 4746.75 4747.40 4753.69 4756.54 4772.36 4776.01 4851.98 4860.12 4860.59 4867.11 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124770 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.494552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 71.885 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.407186D-57 -57.390208 -132.145837 Total V=0 0.646795D+13 12.810767 29.497880 Vib (Bot) 0.217183D-69 -69.663174 -160.405386 Vib (Bot) 1 0.947998D+00 -0.023193 -0.053403 Vib (Bot) 2 0.451598D+00 -0.345248 -0.794962 Vib (Bot) 3 0.419141D+00 -0.377640 -0.869548 Vib (Bot) 4 0.415402D+00 -0.381531 -0.878508 Vib (Bot) 5 0.331487D+00 -0.479534 -1.104167 Vib (Bot) 6 0.303260D+00 -0.518185 -1.193166 Vib (Bot) 7 0.266429D+00 -0.574418 -1.322646 Vib (V=0) 0.344985D+01 0.537800 1.238331 Vib (V=0) 1 0.157177D+01 0.196390 0.452205 Vib (V=0) 2 0.117375D+01 0.069576 0.160205 Vib (V=0) 3 0.115244D+01 0.061619 0.141882 Vib (V=0) 4 0.115005D+01 0.060715 0.139801 Vib (V=0) 5 0.109990D+01 0.041354 0.095222 Vib (V=0) 6 0.108478D+01 0.035341 0.081376 Vib (V=0) 7 0.106656D+01 0.027983 0.064434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641459D+05 4.807169 11.068915 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046218 -0.000057077 0.000029354 2 6 -0.000018753 -0.000051394 -0.000012514 3 6 0.000009947 -0.000057397 -0.000053500 4 6 -0.000009947 0.000057397 0.000053500 5 6 0.000018753 0.000051394 0.000012514 6 6 0.000046218 0.000057077 -0.000029354 7 1 0.000027949 0.000023686 0.000017609 8 1 0.000038060 0.000008571 0.000025767 9 1 -0.000038060 -0.000008571 -0.000025767 10 1 -0.000010634 -0.000012944 0.000012468 11 1 -0.000027949 -0.000023686 -0.000017609 12 1 0.000010634 0.000012944 -0.000012468 13 1 0.000026792 0.000023693 0.000019316 14 1 -0.000007597 0.000013047 0.000014427 15 1 0.000007597 -0.000013047 -0.000014427 16 1 -0.000026792 -0.000023693 -0.000019316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057397 RMS 0.000030293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045499 RMS 0.000021486 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.27731 0.00750 0.00888 0.01578 0.01602 Eigenvalues --- 0.01703 0.02538 0.02689 0.02833 0.02949 Eigenvalues --- 0.03101 0.03643 0.03927 0.04882 0.05160 Eigenvalues --- 0.05729 0.07220 0.07920 0.08186 0.08291 Eigenvalues --- 0.08514 0.08846 0.09574 0.14241 0.14939 Eigenvalues --- 0.15554 0.16613 0.29217 0.38968 0.39052 Eigenvalues --- 0.39054 0.39120 0.39255 0.39439 0.39642 Eigenvalues --- 0.39757 0.39758 0.39915 0.46496 0.47694 Eigenvalues --- 0.53262 0.59836 Eigenvectors required to have negative eigenvalues: A25 A10 A1 A16 R5 1 -0.25436 -0.25436 0.25436 0.25436 -0.24270 R13 R1 R10 A29 A11 1 -0.24270 0.24270 0.24270 0.15556 0.15556 Angle between quadratic step and forces= 53.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038172 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 0.00004 0.00000 0.00001 0.00001 2.62534 R2 5.94611 -0.00003 0.00000 0.00023 0.00023 5.94634 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R5 2.62533 0.00004 0.00000 0.00001 0.00001 2.62534 R6 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R7 5.94611 -0.00003 0.00000 0.00023 0.00023 5.94634 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R10 2.62533 0.00004 0.00000 0.00001 0.00001 2.62534 R11 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R12 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R13 2.62533 0.00004 0.00000 0.00001 0.00001 2.62534 R14 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R15 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.00794 -0.00005 0.00000 -0.00016 -0.00016 1.00778 A2 2.07708 0.00002 0.00000 0.00000 0.00000 2.07707 A3 2.07473 -0.00001 0.00000 0.00001 0.00001 2.07474 A4 2.45496 -0.00003 0.00000 -0.00063 -0.00063 2.45433 A5 1.69417 0.00002 0.00000 0.00020 0.00020 1.69437 A6 1.98624 0.00001 0.00000 0.00027 0.00027 1.98651 A7 2.10296 0.00002 0.00000 0.00018 0.00018 2.10314 A8 2.06307 -0.00001 0.00000 -0.00024 -0.00024 2.06283 A9 2.06307 -0.00001 0.00000 -0.00024 -0.00024 2.06283 A10 1.00794 -0.00005 0.00000 -0.00016 -0.00016 1.00778 A11 2.07708 0.00002 0.00000 0.00000 0.00000 2.07707 A12 2.07473 -0.00001 0.00000 0.00001 0.00001 2.07474 A13 2.45496 -0.00003 0.00000 -0.00063 -0.00063 2.45433 A14 1.69417 0.00002 0.00000 0.00020 0.00020 1.69437 A15 1.98624 0.00001 0.00000 0.00027 0.00027 1.98651 A16 1.00794 -0.00005 0.00000 -0.00016 -0.00016 1.00778 A17 1.69417 0.00002 0.00000 0.00020 0.00020 1.69437 A18 2.45496 -0.00003 0.00000 -0.00063 -0.00063 2.45433 A19 2.07473 -0.00001 0.00000 0.00001 0.00001 2.07474 A20 2.07708 0.00002 0.00000 0.00000 0.00000 2.07707 A21 1.98624 0.00001 0.00000 0.00027 0.00027 1.98651 A22 2.10296 0.00002 0.00000 0.00018 0.00018 2.10314 A23 2.06307 -0.00001 0.00000 -0.00024 -0.00024 2.06283 A24 2.06307 -0.00001 0.00000 -0.00024 -0.00024 2.06283 A25 1.00794 -0.00005 0.00000 -0.00016 -0.00016 1.00778 A26 1.69417 0.00002 0.00000 0.00020 0.00020 1.69437 A27 2.45496 -0.00003 0.00000 -0.00063 -0.00063 2.45433 A28 2.07473 -0.00001 0.00000 0.00001 0.00001 2.07474 A29 2.07708 0.00002 0.00000 0.00000 0.00000 2.07707 A30 1.98624 0.00001 0.00000 0.00027 0.00027 1.98651 D1 0.76299 0.00002 0.00000 0.00017 0.00017 0.76316 D2 -2.02512 0.00003 0.00000 0.00116 0.00116 -2.02396 D3 3.10328 -0.00003 0.00000 -0.00060 -0.00060 3.10268 D4 0.31518 -0.00002 0.00000 0.00039 0.00039 0.31556 D5 -0.62505 0.00001 0.00000 0.00001 0.00001 -0.62503 D6 2.87003 0.00003 0.00000 0.00100 0.00100 2.87103 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05056 0.00002 0.00000 0.00008 0.00008 1.05064 D9 -1.43563 0.00000 0.00000 0.00011 0.00011 -1.43552 D10 1.43563 0.00000 0.00000 -0.00011 -0.00011 1.43552 D11 -0.65540 0.00001 0.00000 -0.00003 -0.00003 -0.65543 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05056 -0.00002 0.00000 -0.00008 -0.00008 -1.05064 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65540 -0.00001 0.00000 0.00003 0.00003 0.65543 D16 -0.76299 -0.00002 0.00000 -0.00017 -0.00017 -0.76316 D17 -3.10328 0.00003 0.00000 0.00060 0.00060 -3.10268 D18 0.62505 -0.00001 0.00000 -0.00001 -0.00001 0.62503 D19 2.02512 -0.00003 0.00000 -0.00116 -0.00116 2.02396 D20 -0.31518 0.00002 0.00000 -0.00039 -0.00039 -0.31556 D21 -2.87003 -0.00003 0.00000 -0.00100 -0.00100 -2.87103 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05056 -0.00002 0.00000 -0.00008 -0.00008 -1.05064 D24 1.43563 0.00000 0.00000 -0.00011 -0.00011 1.43552 D25 -1.43563 0.00000 0.00000 0.00011 0.00011 -1.43552 D26 0.65540 -0.00001 0.00000 0.00003 0.00003 0.65543 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05056 0.00002 0.00000 0.00008 0.00008 1.05064 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65540 0.00001 0.00000 -0.00003 -0.00003 -0.65543 D31 0.76299 0.00002 0.00000 0.00017 0.00017 0.76316 D32 -2.02512 0.00003 0.00000 0.00116 0.00116 -2.02396 D33 -0.62505 0.00001 0.00000 0.00001 0.00001 -0.62503 D34 2.87003 0.00003 0.00000 0.00100 0.00100 2.87103 D35 3.10328 -0.00003 0.00000 -0.00060 -0.00060 3.10268 D36 0.31518 -0.00002 0.00000 0.00039 0.00039 0.31556 D37 -0.76299 -0.00002 0.00000 -0.00017 -0.00017 -0.76316 D38 0.62505 -0.00001 0.00000 -0.00001 -0.00001 0.62503 D39 -3.10328 0.00003 0.00000 0.00060 0.00060 -3.10268 D40 2.02512 -0.00003 0.00000 -0.00116 -0.00116 2.02396 D41 -2.87003 -0.00003 0.00000 -0.00100 -0.00100 -2.87103 D42 -0.31518 0.00002 0.00000 -0.00039 -0.00039 -0.31556 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001475 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-2.238101D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1465 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1465 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7508 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0077 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8734 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6587 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0688 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8031 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4909 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.205 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.205 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7508 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0077 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8734 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6587 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0688 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8031 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7508 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0688 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6587 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8734 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0077 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8031 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4909 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.205 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.205 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7508 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0688 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6587 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8734 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0077 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8031 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7159 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -116.0309 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.805 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0583 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8125 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4408 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1924 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2557 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2557 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5519 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1924 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5519 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7159 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.805 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8125 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 116.0309 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0583 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4408 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1924 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2557 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2557 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5519 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1924 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5519 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7159 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -116.0309 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8125 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4408 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.805 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0583 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7159 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8125 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.805 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 116.0309 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4408 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0583 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP77|Freq|RHF|3-21G|C6H10|MC1210|06-Feb-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,-1.5077514762,-0.1106440602,0.4354641539|C,-1.1236040244 ,0.4766959473,-0.7634999926|C,-0.1542555049,-0.118341818,-1.5612130233 |C,0.1542555043,0.1183418183,1.5612130231|C,1.1236040237,-0.476695947, 0.7634999925|C,1.5077514756,0.1106440604,-0.435464154|H,-2.2347149107, 0.3887831605,1.0517980875|H,-1.3251632355,1.5240816337,-0.9041697538|H ,1.3251632349,-1.5240816334,0.9041697537|H,1.5488806361,1.1822702479,- 0.4983926593|H,2.23471491,-0.3887831603,-1.0517980876|H,-1.5488806367, -1.1822702476,0.4983926591|H,0.1508289509,0.3752158213,-2.4673560766|H ,-0.1148703958,-1.1904259155,-1.6170591638|H,0.1148703952,1.1904259157 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 06 14:32:56 2013.