Entering Link 1 = C:\G09W\l1.exe PID= 3024. 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 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\PART_2\BUTADIENE_ETHYLENE_ OPT_FRE3.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- BUTADIENE ETHYLENE opt ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.986 -0.21912 -0.34266 H 2.04344 -0.38262 -0.344 C 0.15705 -0.55148 0.91192 H 0.63853 -0.94589 1.78228 C -1.18223 -0.34441 0.91361 H -1.66371 0.05001 0.04326 H -1.75819 -0.57533 1.7853 C 0.37619 0.28042 -1.445 H 0.95215 0.51134 -2.3167 H -0.68124 0.44391 -1.44367 C -1.00544 -1.86813 -0.36975 H -2.05872 -1.67973 -0.36803 H -0.52426 -2.22456 0.517 C -0.28085 -1.65531 -1.49503 H 0.77243 -1.84371 -1.49674 H -0.76203 -1.29887 -2.38177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.54 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2351 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.0042 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.1743 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.8491 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,11) 2.0 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.0479 calculate D2E/DX2 analytically ! ! R14 R(5,13) 2.0311 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.0696 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R18 R(8,14) 2.0448 calculate D2E/DX2 analytically ! ! R19 R(8,15) 2.1614 calculate D2E/DX2 analytically ! ! R20 R(8,16) 2.1604 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.1377 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3552 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 117.4728 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 88.8962 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 88.6392 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 103.6986 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 120.0 calculate D2E/DX2 analytically ! ! A9 A(1,3,5) 120.0 calculate D2E/DX2 analytically ! ! A10 A(1,3,11) 86.4604 calculate D2E/DX2 analytically ! ! A11 A(1,3,13) 102.6856 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 120.0 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 119.7916 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 90.3439 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 120.0 calculate D2E/DX2 analytically ! ! A16 A(3,5,7) 120.0 calculate D2E/DX2 analytically ! ! A17 A(3,5,12) 108.8174 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 120.0 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 62.529 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 109.1569 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 113.9487 calculate D2E/DX2 analytically ! ! A22 A(7,5,12) 97.9753 calculate D2E/DX2 analytically ! ! A23 A(7,5,13) 97.6826 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 54.0448 calculate D2E/DX2 analytically ! ! A25 A(1,8,9) 120.0 calculate D2E/DX2 analytically ! ! A26 A(1,8,10) 120.0 calculate D2E/DX2 analytically ! ! A27 A(1,8,16) 108.6824 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 120.0 calculate D2E/DX2 analytically ! ! A29 A(9,8,14) 110.9364 calculate D2E/DX2 analytically ! ! A30 A(9,8,15) 95.3886 calculate D2E/DX2 analytically ! ! A31 A(9,8,16) 95.0551 calculate D2E/DX2 analytically ! ! A32 A(10,8,15) 109.3517 calculate D2E/DX2 analytically ! ! A33 A(10,8,16) 65.8933 calculate D2E/DX2 analytically ! ! A34 A(15,8,16) 50.7864 calculate D2E/DX2 analytically ! ! A35 A(3,11,6) 59.4151 calculate D2E/DX2 analytically ! ! A36 A(3,11,12) 114.7541 calculate D2E/DX2 analytically ! ! A37 A(3,11,14) 96.2287 calculate D2E/DX2 analytically ! ! A38 A(5,11,14) 117.4152 calculate D2E/DX2 analytically ! ! A39 A(6,11,12) 61.5356 calculate D2E/DX2 analytically ! ! A40 A(6,11,13) 106.6422 calculate D2E/DX2 analytically ! ! A41 A(6,11,14) 100.9656 calculate D2E/DX2 analytically ! ! A42 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A43 A(12,11,14) 120.0 calculate D2E/DX2 analytically ! ! A44 A(13,11,14) 120.0 calculate D2E/DX2 analytically ! ! A45 A(1,14,10) 57.5046 calculate D2E/DX2 analytically ! ! A46 A(1,14,11) 88.6165 calculate D2E/DX2 analytically ! ! A47 A(1,14,16) 117.913 calculate D2E/DX2 analytically ! ! A48 A(8,14,11) 107.4668 calculate D2E/DX2 analytically ! ! A49 A(10,14,11) 91.9553 calculate D2E/DX2 analytically ! ! A50 A(10,14,15) 110.9358 calculate D2E/DX2 analytically ! ! A51 A(10,14,16) 66.9557 calculate D2E/DX2 analytically ! ! A52 A(11,14,15) 120.0 calculate D2E/DX2 analytically ! ! A53 A(11,14,16) 120.0 calculate D2E/DX2 analytically ! ! A54 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -122.6218 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -97.8779 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,3,11) 57.3782 calculate D2E/DX2 analytically ! ! D8 D(8,1,3,13) 82.1221 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) 121.274 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,5) -58.726 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,11) -1.3479 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,13) 23.3961 calculate D2E/DX2 analytically ! ! D13 D(15,1,3,4) 96.7671 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,5) -83.233 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,11) -25.8548 calculate D2E/DX2 analytically ! ! D16 D(15,1,3,13) -1.1108 calculate D2E/DX2 analytically ! ! D17 D(2,1,8,9) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(2,1,8,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(2,1,8,16) 107.6157 calculate D2E/DX2 analytically ! ! D20 D(3,1,8,9) -179.9999 calculate D2E/DX2 analytically ! ! D21 D(3,1,8,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,1,8,16) -72.3843 calculate D2E/DX2 analytically ! ! D23 D(2,1,14,10) -141.1787 calculate D2E/DX2 analytically ! ! D24 D(2,1,14,11) 125.6197 calculate D2E/DX2 analytically ! ! D25 D(2,1,14,16) -110.7936 calculate D2E/DX2 analytically ! ! D26 D(3,1,14,10) 95.3609 calculate D2E/DX2 analytically ! ! D27 D(3,1,14,11) 2.1593 calculate D2E/DX2 analytically ! ! D28 D(3,1,14,16) 125.7461 calculate D2E/DX2 analytically ! ! D29 D(1,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(1,3,5,7) 180.0 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,12) 68.5309 calculate D2E/DX2 analytically ! ! D32 D(4,3,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,7) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,12) -111.4691 calculate D2E/DX2 analytically ! ! D35 D(1,3,11,6) -96.8414 calculate D2E/DX2 analytically ! ! D36 D(1,3,11,12) -124.9344 calculate D2E/DX2 analytically ! ! D37 D(1,3,11,14) 2.2359 calculate D2E/DX2 analytically ! ! D38 D(4,3,11,6) 140.3502 calculate D2E/DX2 analytically ! ! D39 D(4,3,11,12) 112.2571 calculate D2E/DX2 analytically ! ! D40 D(4,3,11,14) -120.5726 calculate D2E/DX2 analytically ! ! D41 D(7,5,11,14) -179.5337 calculate D2E/DX2 analytically ! ! D42 D(11,5,13,3) 115.0629 calculate D2E/DX2 analytically ! ! D43 D(9,8,14,11) -179.5847 calculate D2E/DX2 analytically ! ! D44 D(14,8,15,1) -114.8804 calculate D2E/DX2 analytically ! ! D45 D(3,11,14,1) -1.5379 calculate D2E/DX2 analytically ! ! D46 D(3,11,14,8) -33.3593 calculate D2E/DX2 analytically ! ! D47 D(3,11,14,10) -58.9545 calculate D2E/DX2 analytically ! ! D48 D(3,11,14,15) 56.6751 calculate D2E/DX2 analytically ! ! D49 D(3,11,14,16) -123.3249 calculate D2E/DX2 analytically ! ! D50 D(5,11,14,1) 31.1889 calculate D2E/DX2 analytically ! ! D51 D(5,11,14,8) -0.6326 calculate D2E/DX2 analytically ! ! D52 D(5,11,14,10) -26.2278 calculate D2E/DX2 analytically ! ! D53 D(5,11,14,15) 89.4018 calculate D2E/DX2 analytically ! ! D54 D(5,11,14,16) -90.5982 calculate D2E/DX2 analytically ! ! D55 D(6,11,14,1) 58.4483 calculate D2E/DX2 analytically ! ! D56 D(6,11,14,8) 26.6269 calculate D2E/DX2 analytically ! ! D57 D(6,11,14,10) 1.0317 calculate D2E/DX2 analytically ! ! D58 D(6,11,14,15) 116.6613 calculate D2E/DX2 analytically ! ! D59 D(6,11,14,16) -63.3387 calculate D2E/DX2 analytically ! ! D60 D(12,11,14,1) 121.7871 calculate D2E/DX2 analytically ! ! D61 D(12,11,14,8) 89.9656 calculate D2E/DX2 analytically ! ! D62 D(12,11,14,10) 64.3704 calculate D2E/DX2 analytically ! ! D63 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D64 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D65 D(13,11,14,1) -58.2129 calculate D2E/DX2 analytically ! ! D66 D(13,11,14,8) -90.0344 calculate D2E/DX2 analytically ! ! D67 D(13,11,14,10) -115.6296 calculate D2E/DX2 analytically ! ! D68 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D69 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986003 -0.219124 -0.342660 2 1 0 2.043438 -0.382617 -0.343995 3 6 0 0.157051 -0.551478 0.911923 4 1 0 0.638526 -0.945891 1.782280 5 6 0 -1.182235 -0.344408 0.913614 6 1 0 -1.663709 0.050006 0.043258 7 1 0 -1.758195 -0.575330 1.785305 8 6 0 0.376195 0.280417 -1.445003 9 1 0 0.952155 0.511336 -2.316695 10 1 0 -0.681240 0.443908 -1.443669 11 6 0 -1.005437 -1.868126 -0.369751 12 1 0 -2.058719 -1.679726 -0.368034 13 1 0 -0.524256 -2.224560 0.516995 14 6 0 -0.280848 -1.655305 -1.495027 15 1 0 0.772433 -1.843706 -1.496743 16 1 0 -0.762030 -1.298871 -2.381773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.272510 2.610000 1.070000 0.000000 5 C 2.509019 3.462370 1.355200 2.105120 0.000000 6 H 2.691159 3.752342 2.105120 3.052261 1.070000 7 H 3.490808 4.361590 2.105120 2.425200 1.070000 8 C 1.355200 2.105120 2.509019 3.462370 2.895200 9 H 2.105120 2.425200 3.490808 4.361590 3.965200 10 H 2.105120 3.052261 2.691159 3.752342 2.535590 11 C 2.585687 3.391613 2.174311 2.860833 2.000000 12 H 3.377030 4.302413 2.796581 3.526683 2.047906 13 H 2.653613 3.275227 1.849148 2.141962 2.031063 14 C 2.235056 2.889103 2.683952 3.476960 2.886607 15 H 2.004192 2.253678 2.801825 3.402351 3.446512 16 H 2.894728 3.586462 3.500248 4.407435 3.456464 6 7 8 9 10 6 H 0.000000 7 H 1.853294 0.000000 8 C 2.535590 3.965200 0.000000 9 H 3.553160 5.035200 1.070000 0.000000 10 H 1.825200 3.553160 1.070000 1.853294 0.000000 11 C 2.069573 2.623401 2.771518 3.644804 2.569807 12 H 1.821309 2.438621 3.306180 4.202783 2.750320 13 H 2.587747 2.418920 3.306835 4.206509 3.315053 14 C 2.680804 3.756258 2.044805 2.624837 2.137674 15 H 3.448556 4.334132 2.161384 2.500169 2.710934 16 H 2.917751 4.345157 2.160380 2.493896 1.980871 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 1.355200 2.105120 2.105120 0.000000 15 H 2.105120 3.052261 2.425200 1.070000 0.000000 16 H 2.105120 2.425200 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689089 -1.023712 -0.364275 2 1 0 1.200145 -1.528935 -1.157037 3 6 0 -0.846760 -0.912781 -0.385782 4 1 0 -1.402820 -1.340931 -1.193485 5 6 0 -1.494034 -0.272895 0.618285 6 1 0 -0.937974 0.155253 1.425989 7 1 0 -2.561149 -0.195819 0.603342 8 6 0 1.393362 -0.481443 0.658716 9 1 0 2.460478 -0.558516 0.673657 10 1 0 0.882307 0.023781 1.451477 11 6 0 -0.557918 1.240340 -0.294847 12 1 0 -1.063252 1.726441 0.513388 13 1 0 -1.122007 0.779434 -1.078600 14 6 0 0.796551 1.208429 -0.325854 15 1 0 1.301885 0.722328 -1.134089 16 1 0 1.360641 1.669335 0.457899 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0583315 4.0252038 2.9138140 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.0833067856 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.236060073168 A.U. after 15 cycles Convg = 0.4749D-08 -V/T = 1.0109 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=9.58D-02 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.03D-03 Max=3.89D-02 LinEq1: Iter= 2 NonCon= 48 RMS=6.29D-04 Max=5.60D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.24D-04 Max=9.86D-04 LinEq1: Iter= 4 NonCon= 48 RMS=2.29D-05 Max=1.46D-04 LinEq1: Iter= 5 NonCon= 24 RMS=3.45D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 0 RMS=5.11D-07 Max=5.10D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.44464 -1.17043 -1.12191 -0.89049 -0.79327 Alpha occ. eigenvalues -- -0.71713 -0.64108 -0.59289 -0.53790 -0.52220 Alpha occ. eigenvalues -- -0.51196 -0.46763 -0.44803 -0.43948 -0.42701 Alpha occ. eigenvalues -- -0.33524 -0.29812 Alpha virt. eigenvalues -- 0.01898 0.05536 0.08757 0.14050 0.15087 Alpha virt. eigenvalues -- 0.16108 0.16644 0.16692 0.17670 0.18323 Alpha virt. eigenvalues -- 0.18961 0.19649 0.20356 0.20599 0.21555 Alpha virt. eigenvalues -- 0.21792 0.22107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.170683 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870523 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163657 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165705 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880209 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.882676 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.162280 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884251 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.883056 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268933 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884126 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.879685 0.000000 0.000000 0.000000 14 C 0.000000 4.263570 0.000000 0.000000 15 H 0.000000 0.000000 0.884209 0.000000 16 H 0.000000 0.000000 0.000000 0.886919 Mulliken atomic charges: 1 1 C -0.170683 2 H 0.129477 3 C -0.163657 4 H 0.130482 5 C -0.165705 6 H 0.119791 7 H 0.117324 8 C -0.162280 9 H 0.115749 10 H 0.116944 11 C -0.268933 12 H 0.115874 13 H 0.120315 14 C -0.263570 15 H 0.115791 16 H 0.113081 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041206 3 C -0.033175 5 C 0.071409 8 C 0.070413 11 C -0.032744 14 C -0.034697 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.170683 2 H 0.129477 3 C -0.163657 4 H 0.130482 5 C -0.165705 6 H 0.119791 7 H 0.117324 8 C -0.162280 9 H 0.115749 10 H 0.116944 11 C -0.268933 12 H 0.115874 13 H 0.120315 14 C -0.263570 15 H 0.115791 16 H 0.113081 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041206 2 H 0.000000 3 C -0.033175 4 H 0.000000 5 C 0.071409 6 H 0.000000 7 H 0.000000 8 C 0.070413 9 H 0.000000 10 H 0.000000 11 C -0.032744 12 H 0.000000 13 H 0.000000 14 C -0.034697 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1055 Y= -0.3406 Z= 0.5785 Tot= 0.6796 N-N= 1.470833067856D+02 E-N=-2.494026380305D+02 KE=-2.157302889265D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.533 -0.551 32.939 0.330 12.336 33.740 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027761493 0.036797911 0.091498246 2 1 0.017788588 -0.004883015 0.008456047 3 6 0.067436132 0.079979966 -0.038895586 4 1 0.016388133 -0.005619790 0.011745972 5 6 0.024543498 0.041021172 0.026117041 6 1 -0.020395009 0.033538129 -0.004473184 7 1 -0.014968236 -0.002796786 0.014856473 8 6 0.022519453 0.025604090 0.026202817 9 1 0.007398425 0.006734077 -0.018461286 10 1 -0.019736242 0.027436701 -0.006309895 11 6 -0.015793218 -0.067473569 -0.062197027 12 1 -0.029915188 -0.019570611 -0.005325987 13 1 0.000396216 -0.053926274 0.008585544 14 6 -0.037106752 -0.055521157 -0.008100261 15 1 0.018857644 -0.033634515 -0.016594118 16 1 -0.009651952 -0.007686329 -0.027104797 ------------------------------------------------------------------- Cartesian Forces: Max 0.091498246 RMS 0.033037181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061660529 RMS 0.010827816 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02146 0.00266 0.00691 0.00837 0.00961 Eigenvalues --- 0.01174 0.01196 0.01502 0.01627 0.01837 Eigenvalues --- 0.02122 0.02348 0.02558 0.02861 0.02943 Eigenvalues --- 0.03299 0.03411 0.03830 0.03907 0.04532 Eigenvalues --- 0.05333 0.05442 0.05762 0.06033 0.07286 Eigenvalues --- 0.08656 0.09482 0.10095 0.20731 0.28222 Eigenvalues --- 0.29110 0.30332 0.31528 0.34097 0.34817 Eigenvalues --- 0.40269 0.40333 0.41338 0.41430 0.50696 Eigenvalues --- 0.51572 0.68023 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 D63 1 -0.35954 -0.30979 -0.23455 0.22066 0.18620 D69 R19 A36 A20 R14 1 -0.18351 -0.14413 0.14292 0.14256 -0.14190 RFO step: Lambda0=3.784557961D-03 Lambda=-8.73036589D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02108584 RMS(Int)= 0.00040552 Iteration 2 RMS(Cart)= 0.00027442 RMS(Int)= 0.00024792 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01832 0.00000 0.01839 0.01839 2.04040 R2 2.91018 -0.06166 0.00000 -0.11401 -0.11441 2.79577 R3 2.56096 0.01041 0.00000 0.01452 0.01471 2.57567 R4 4.22364 0.03163 0.00000 0.08336 0.08304 4.30669 R5 3.78737 0.02923 0.00000 0.10539 0.10536 3.89273 R6 2.02201 0.01900 0.00000 0.01817 0.01817 2.04018 R7 2.56096 0.01330 0.00000 0.01557 0.01575 2.57671 R8 4.10885 0.03587 0.00000 0.09799 0.09795 4.20680 R9 3.49438 0.03835 0.00000 0.14334 0.14331 3.63770 R10 2.02201 0.01704 0.00000 0.01717 0.01735 2.03936 R11 2.02201 0.02076 0.00000 0.01725 0.01725 2.03925 R12 3.77945 0.01984 0.00000 -0.00668 -0.00685 3.77261 R13 3.86998 0.02665 0.00000 0.06076 0.06119 3.93118 R14 3.83815 0.02190 0.00000 0.03184 0.03199 3.87014 R15 3.91093 0.02528 0.00000 0.05159 0.05121 3.96213 R16 2.02201 0.02048 0.00000 0.01678 0.01678 2.03879 R17 2.02201 0.01718 0.00000 0.01706 0.01718 2.03919 R18 3.86412 0.01604 0.00000 -0.00756 -0.00758 3.85654 R19 4.08442 0.01453 0.00000 0.01235 0.01258 4.09700 R20 4.08253 0.02130 0.00000 0.03960 0.03975 4.12227 R21 4.03962 0.02033 0.00000 0.03967 0.03938 4.07900 R22 2.02201 0.01536 0.00000 0.01310 0.01303 2.03504 R23 2.02201 0.01800 0.00000 0.01747 0.01750 2.03951 R24 2.56096 0.00486 0.00000 0.01577 0.01617 2.57713 R25 2.02201 0.01664 0.00000 0.01733 0.01726 2.03927 R26 2.02201 0.01402 0.00000 0.01292 0.01294 2.03495 A1 2.09440 -0.00932 0.00000 -0.00702 -0.00688 2.08752 A2 2.09440 0.00075 0.00000 -0.00472 -0.00447 2.08993 A3 2.05029 0.00085 0.00000 0.00180 0.00176 2.05205 A4 1.55153 0.00044 0.00000 0.00815 0.00801 1.55954 A5 2.09440 0.00857 0.00000 0.01174 0.01108 2.10548 A6 1.54705 0.00803 0.00000 0.01281 0.01247 1.55951 A7 1.80988 0.00655 0.00000 0.00409 0.00393 1.81381 A8 2.09440 -0.00933 0.00000 -0.00745 -0.00739 2.08701 A9 2.09440 0.00762 0.00000 0.00974 0.00934 2.10373 A10 1.50902 0.00875 0.00000 0.02071 0.02048 1.52950 A11 1.79220 0.00779 0.00000 0.01131 0.01112 1.80332 A12 2.09440 0.00171 0.00000 -0.00228 -0.00223 2.09216 A13 2.09076 0.00022 0.00000 -0.00353 -0.00358 2.08718 A14 1.57680 0.00007 0.00000 0.00448 0.00436 1.58116 A15 2.09440 0.00326 0.00000 0.02106 0.02056 2.11496 A16 2.09440 0.00468 0.00000 0.00087 0.00051 2.09490 A17 1.89922 0.00699 0.00000 0.04074 0.04056 1.93978 A18 2.09440 -0.00795 0.00000 -0.02193 -0.02233 2.07206 A19 1.09134 0.00070 0.00000 0.02434 0.02381 1.11515 A20 1.90515 0.00330 0.00000 0.02981 0.02936 1.93451 A21 1.98878 -0.00174 0.00000 -0.01902 -0.01913 1.96965 A22 1.70999 -0.00521 0.00000 -0.02186 -0.02164 1.68835 A23 1.70488 -0.00199 0.00000 -0.02073 -0.02080 1.68409 A24 0.94326 0.00065 0.00000 -0.00355 -0.00386 0.93940 A25 2.09440 0.00430 0.00000 0.00194 0.00163 2.09603 A26 2.09440 0.00318 0.00000 0.01743 0.01706 2.11145 A27 1.89687 0.00724 0.00000 0.03615 0.03593 1.93279 A28 2.09440 -0.00748 0.00000 -0.01937 -0.01979 2.07460 A29 1.93621 -0.00111 0.00000 -0.01084 -0.01079 1.92542 A30 1.66484 -0.00119 0.00000 -0.01191 -0.01188 1.65296 A31 1.65903 -0.00394 0.00000 -0.01310 -0.01298 1.64604 A32 1.90855 0.00271 0.00000 0.02496 0.02459 1.93314 A33 1.15005 -0.00109 0.00000 0.01655 0.01616 1.16621 A34 0.88639 0.00215 0.00000 0.00096 0.00073 0.88712 A35 1.03699 -0.00026 0.00000 -0.00685 -0.00680 1.03019 A36 2.00284 0.00082 0.00000 0.02547 0.02539 2.02823 A37 1.67951 -0.01101 0.00000 -0.02810 -0.02776 1.65175 A38 2.04928 -0.00755 0.00000 -0.02176 -0.02218 2.02711 A39 1.07400 0.00147 0.00000 0.02840 0.02825 1.10225 A40 1.86126 0.00114 0.00000 0.01738 0.01721 1.87847 A41 1.76218 -0.00242 0.00000 -0.00935 -0.00923 1.75295 A42 2.09440 -0.00453 0.00000 0.00356 0.00273 2.09713 A43 2.09440 0.00972 0.00000 0.00921 0.00929 2.10369 A44 2.09440 -0.00519 0.00000 -0.01277 -0.01257 2.08182 A45 1.00364 0.00050 0.00000 -0.00383 -0.00377 0.99987 A46 1.54665 -0.00573 0.00000 -0.00521 -0.00500 1.54165 A47 2.05797 -0.00042 0.00000 0.01666 0.01645 2.07442 A48 1.87565 -0.00179 0.00000 0.00373 0.00339 1.87904 A49 1.60492 0.00198 0.00000 0.01162 0.01170 1.61663 A50 1.93620 -0.00083 0.00000 0.00811 0.00806 1.94426 A51 1.16860 -0.00067 0.00000 0.01665 0.01648 1.18508 A52 2.09440 -0.00531 0.00000 -0.00952 -0.00949 2.08491 A53 2.09440 0.00852 0.00000 0.00991 0.00975 2.10414 A54 2.09440 -0.00321 0.00000 -0.00039 -0.00091 2.09348 D1 0.00000 0.00036 0.00000 0.00100 0.00100 0.00100 D2 3.14159 -0.00020 0.00000 0.02651 0.02649 -3.11510 D3 -2.14015 -0.00280 0.00000 -0.00596 -0.00573 -2.14588 D4 -1.70829 -0.00164 0.00000 -0.00900 -0.00868 -1.71697 D5 -3.14159 0.00053 0.00000 -0.02351 -0.02357 3.11803 D6 0.00000 -0.00002 0.00000 0.00200 0.00193 0.00193 D7 1.00144 -0.00263 0.00000 -0.03047 -0.03029 0.97114 D8 1.43330 -0.00146 0.00000 -0.03351 -0.03324 1.40006 D9 2.11663 0.00368 0.00000 0.00936 0.00908 2.12571 D10 -1.02496 0.00312 0.00000 0.03486 0.03458 -0.99038 D11 -0.02352 0.00052 0.00000 0.00240 0.00236 -0.02117 D12 0.40834 0.00168 0.00000 -0.00065 -0.00059 0.40775 D13 1.68890 0.00196 0.00000 0.01105 0.01077 1.69968 D14 -1.45269 0.00140 0.00000 0.03655 0.03627 -1.41642 D15 -0.45125 -0.00120 0.00000 0.00409 0.00405 -0.44720 D16 -0.01939 -0.00004 0.00000 0.00104 0.00110 -0.01829 D17 0.00000 -0.00328 0.00000 -0.01722 -0.01718 -0.01718 D18 3.14159 0.00206 0.00000 0.03325 0.03375 -3.10784 D19 1.87825 -0.00082 0.00000 -0.00708 -0.00694 1.87130 D20 -3.14159 -0.00346 0.00000 0.00729 0.00742 -3.13417 D21 0.00000 0.00188 0.00000 0.05776 0.05835 0.05835 D22 -1.26334 -0.00099 0.00000 0.01743 0.01765 -1.24569 D23 -2.46403 -0.00032 0.00000 0.01436 0.01439 -2.44965 D24 2.19248 -0.00631 0.00000 -0.00299 -0.00300 2.18948 D25 -1.93371 0.00004 0.00000 0.01082 0.01084 -1.92287 D26 1.66436 0.00544 0.00000 0.01423 0.01424 1.67860 D27 0.03769 -0.00055 0.00000 -0.00312 -0.00314 0.03454 D28 2.19468 0.00580 0.00000 0.01068 0.01069 2.20538 D29 0.00000 -0.00189 0.00000 -0.06021 -0.06097 -0.06097 D30 3.14159 0.00407 0.00000 -0.00629 -0.00634 3.13525 D31 1.19609 0.00279 0.00000 -0.00916 -0.00931 1.18678 D32 3.14159 -0.00244 0.00000 -0.03471 -0.03540 3.10619 D33 0.00000 0.00352 0.00000 0.01921 0.01923 0.01923 D34 -1.94550 0.00223 0.00000 0.01635 0.01626 -1.92924 D35 -1.69020 -0.00426 0.00000 -0.00892 -0.00911 -1.69931 D36 -2.18052 -0.00551 0.00000 -0.00846 -0.00837 -2.18889 D37 0.03902 -0.00068 0.00000 -0.00356 -0.00353 0.03549 D38 2.44957 0.00116 0.00000 -0.01229 -0.01243 2.43714 D39 1.95926 -0.00009 0.00000 -0.01183 -0.01169 1.94756 D40 -2.10439 0.00474 0.00000 -0.00693 -0.00685 -2.11124 D41 -3.13345 0.00434 0.00000 0.01195 0.01186 -3.12159 D42 2.00823 -0.00345 0.00000 -0.00116 -0.00036 2.00787 D43 -3.13434 -0.00349 0.00000 -0.00824 -0.00830 3.14054 D44 -2.00504 0.00163 0.00000 -0.00257 -0.00283 -2.00787 D45 -0.02684 0.00122 0.00000 0.00399 0.00381 -0.02303 D46 -0.58223 0.00587 0.00000 0.01578 0.01572 -0.56651 D47 -1.02895 0.00114 0.00000 0.00870 0.00859 -1.02036 D48 0.98917 -0.00022 0.00000 0.02304 0.02283 1.01200 D49 -2.15243 0.00272 0.00000 -0.01582 -0.01596 -2.16839 D50 0.54435 -0.00510 0.00000 -0.01391 -0.01384 0.53051 D51 -0.01104 -0.00045 0.00000 -0.00212 -0.00193 -0.01297 D52 -0.45776 -0.00518 0.00000 -0.00920 -0.00906 -0.46682 D53 1.56036 -0.00654 0.00000 0.00514 0.00518 1.56553 D54 -1.58124 -0.00360 0.00000 -0.03372 -0.03362 -1.61485 D55 1.02012 -0.00085 0.00000 -0.00764 -0.00763 1.01248 D56 0.46473 0.00380 0.00000 0.00415 0.00428 0.46900 D57 0.01801 -0.00093 0.00000 -0.00292 -0.00286 0.01515 D58 2.03612 -0.00229 0.00000 0.01142 0.01139 2.04751 D59 -1.10547 0.00066 0.00000 -0.02744 -0.02741 -1.13288 D60 2.12559 -0.00118 0.00000 0.01942 0.01932 2.14490 D61 1.57020 0.00347 0.00000 0.03121 0.03123 1.60142 D62 1.12348 -0.00126 0.00000 0.02413 0.02410 1.14757 D63 3.14159 -0.00262 0.00000 0.03847 0.03834 -3.10326 D64 0.00000 0.00032 0.00000 -0.00039 -0.00046 -0.00046 D65 -1.01601 0.00214 0.00000 -0.01613 -0.01616 -1.03217 D66 -1.57140 0.00679 0.00000 -0.00434 -0.00425 -1.57565 D67 -2.01812 0.00206 0.00000 -0.01142 -0.01138 -2.02950 D68 0.00000 0.00070 0.00000 0.00292 0.00286 0.00286 D69 3.14159 0.00365 0.00000 -0.03594 -0.03594 3.10566 Item Value Threshold Converged? Maximum Force 0.061661 0.000450 NO RMS Force 0.010828 0.000300 NO Maximum Displacement 0.086371 0.001800 NO RMS Displacement 0.021100 0.001200 NO Predicted change in Energy=-3.126232D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983018 -0.200208 -0.305619 2 1 0 2.050384 -0.362987 -0.298290 3 6 0 0.186666 -0.519601 0.899620 4 1 0 0.680337 -0.911760 1.776016 5 6 0 -1.166346 -0.350516 0.900819 6 1 0 -1.677598 0.069936 0.048486 7 1 0 -1.739933 -0.591612 1.782513 8 6 0 0.378425 0.270038 -1.433033 9 1 0 0.966788 0.493663 -2.309277 10 1 0 -0.681941 0.469216 -1.452777 11 6 0 -1.029858 -1.878234 -0.377059 12 1 0 -2.093436 -1.709466 -0.372506 13 1 0 -0.537518 -2.258901 0.504700 14 6 0 -0.297634 -1.654156 -1.505540 15 1 0 0.761116 -1.862866 -1.501321 16 1 0 -0.773339 -1.306022 -2.406709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079732 0.000000 3 C 1.479455 2.221027 0.000000 4 H 2.220613 2.545766 1.079615 0.000000 5 C 2.469382 3.432982 1.363536 2.119245 0.000000 6 H 2.697636 3.769022 2.132478 3.083495 1.079181 7 H 3.453687 4.329955 2.120488 2.441361 1.079126 8 C 1.362985 2.117501 2.470136 3.433044 2.866752 9 H 2.120464 2.439693 3.454319 4.329767 3.945582 10 H 2.129833 3.080747 2.695554 3.766696 2.538902 11 C 2.621554 3.433667 2.226145 2.914545 1.996378 12 H 3.427376 4.357724 2.869312 3.598097 2.080289 13 H 2.684560 3.307041 1.924985 2.216801 2.047991 14 C 2.279000 2.939006 2.703064 3.503739 2.871358 15 H 2.059946 2.314980 2.810493 3.413512 3.431120 16 H 2.953336 3.648035 3.531555 4.445650 3.465139 6 7 8 9 10 6 H 0.000000 7 H 1.856982 0.000000 8 C 2.542079 3.945835 0.000000 9 H 3.568104 5.024630 1.078881 0.000000 10 H 1.845141 3.565362 1.079090 1.858090 0.000000 11 C 2.096670 2.612155 2.777303 3.653213 2.605521 12 H 1.875215 2.453298 3.339648 4.239084 2.811754 13 H 2.632755 2.420426 3.315010 4.214026 3.360833 14 C 2.700331 3.744398 2.040792 2.618756 2.158515 15 H 3.476341 4.319132 2.168039 2.499665 2.742878 16 H 2.956167 4.358241 2.181414 2.505275 2.017377 11 12 13 14 15 11 C 0.000000 12 H 1.076895 0.000000 13 H 1.079261 1.868757 0.000000 14 C 1.363757 2.124084 2.112895 0.000000 15 H 2.114660 3.073471 2.422274 1.079133 0.000000 16 H 2.124314 2.458334 3.072441 1.076847 1.866643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660963 -1.051809 -0.349257 2 1 0 1.169502 -1.574670 -1.145389 3 6 0 -0.814792 -0.948971 -0.368191 4 1 0 -1.369963 -1.398599 -1.177628 5 6 0 -1.474316 -0.266758 0.611015 6 1 0 -0.943869 0.163188 1.446721 7 1 0 -2.550554 -0.191919 0.585996 8 6 0 1.385072 -0.468836 0.647506 9 1 0 2.461366 -0.543487 0.649005 10 1 0 0.896465 0.031972 1.469023 11 6 0 -0.569428 1.262527 -0.298923 12 1 0 -1.085142 1.773587 0.496412 13 1 0 -1.127961 0.803596 -1.100314 14 6 0 0.793452 1.223238 -0.328046 15 1 0 1.292848 0.737013 -1.151888 16 1 0 1.371606 1.702971 0.443442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9312260 4.1086246 2.8978582 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7635656446 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.204973164715 A.U. after 14 cycles Convg = 0.4642D-08 -V/T = 1.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012945702 0.035697913 0.067269144 2 1 0.012362916 -0.003089096 0.005501045 3 6 0.051225555 0.066538995 -0.019017311 4 1 0.010812703 -0.003807141 0.008423310 5 6 0.018899258 0.031134021 0.019525668 6 1 -0.014656089 0.028609900 0.000346011 7 1 -0.010299371 -0.002454935 0.009513414 8 6 0.016805481 0.018205595 0.018708284 9 1 0.004611295 0.004205620 -0.012587894 10 1 -0.012160167 0.024343508 -0.004548996 11 6 -0.014567881 -0.052693142 -0.046836316 12 1 -0.022957363 -0.019220605 -0.005637920 13 1 -0.002780555 -0.047132854 0.003565812 14 6 -0.028590891 -0.040780047 -0.007533605 15 1 0.011834856 -0.030133584 -0.015503064 16 1 -0.007594046 -0.009424146 -0.021187583 ------------------------------------------------------------------- Cartesian Forces: Max 0.067269144 RMS 0.025582863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039050211 RMS 0.008177342 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02355 0.00266 0.00691 0.00837 0.00958 Eigenvalues --- 0.01174 0.01196 0.01503 0.01626 0.01825 Eigenvalues --- 0.02083 0.02355 0.02555 0.02860 0.02923 Eigenvalues --- 0.03293 0.03408 0.03899 0.03909 0.04372 Eigenvalues --- 0.05332 0.05427 0.05760 0.06033 0.07281 Eigenvalues --- 0.08632 0.09476 0.10119 0.21857 0.28212 Eigenvalues --- 0.29105 0.30318 0.31483 0.34087 0.34821 Eigenvalues --- 0.40254 0.40330 0.41338 0.41443 0.50654 Eigenvalues --- 0.51532 0.68167 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 D63 1 -0.35393 -0.30571 -0.24330 0.22897 0.19205 D69 A20 R9 A36 D32 1 -0.19048 0.14374 0.14318 0.14146 -0.14015 RFO step: Lambda0=7.351844662D-04 Lambda=-6.44317583D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.01895306 RMS(Int)= 0.00025754 Iteration 2 RMS(Cart)= 0.00018840 RMS(Int)= 0.00015048 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04040 0.01272 0.00000 0.01430 0.01430 2.05470 R2 2.79577 -0.03905 0.00000 -0.06281 -0.06306 2.73271 R3 2.57567 0.00764 0.00000 0.00734 0.00731 2.58298 R4 4.30669 0.02611 0.00000 0.09064 0.09047 4.39715 R5 3.89273 0.02505 0.00000 0.11065 0.11059 4.00333 R6 2.04018 0.01316 0.00000 0.01407 0.01407 2.05425 R7 2.57671 0.00948 0.00000 0.00768 0.00756 2.58427 R8 4.20680 0.02987 0.00000 0.10596 0.10589 4.31269 R9 3.63770 0.03300 0.00000 0.14532 0.14524 3.78293 R10 2.03936 0.01163 0.00000 0.01344 0.01346 2.05282 R11 2.03925 0.01380 0.00000 0.01284 0.01284 2.05210 R12 3.77261 0.01613 0.00000 0.03406 0.03406 3.80667 R13 3.93118 0.02249 0.00000 0.08028 0.08055 4.01172 R14 3.87014 0.01791 0.00000 0.05456 0.05483 3.92497 R15 3.96213 0.02087 0.00000 0.06949 0.06930 4.03144 R16 2.03879 0.01361 0.00000 0.01261 0.01261 2.05140 R17 2.03919 0.01169 0.00000 0.01326 0.01326 2.05244 R18 3.85654 0.01321 0.00000 0.02691 0.02702 3.88356 R19 4.09700 0.01192 0.00000 0.03356 0.03376 4.13076 R20 4.12227 0.01739 0.00000 0.05654 0.05662 4.17890 R21 4.07900 0.01680 0.00000 0.05613 0.05601 4.13502 R22 2.03504 0.01050 0.00000 0.01083 0.01074 2.04577 R23 2.03951 0.01258 0.00000 0.01360 0.01352 2.05303 R24 2.57713 0.00557 0.00000 0.00808 0.00832 2.58545 R25 2.03927 0.01163 0.00000 0.01340 0.01330 2.05257 R26 2.03495 0.00972 0.00000 0.01097 0.01096 2.04590 A1 2.08752 -0.00627 0.00000 -0.00720 -0.00712 2.08040 A2 2.08993 0.00045 0.00000 -0.00216 -0.00201 2.08792 A3 2.05205 0.00072 0.00000 0.00076 0.00081 2.05286 A4 1.55954 0.00090 0.00000 0.00872 0.00860 1.56815 A5 2.10548 0.00580 0.00000 0.00896 0.00857 2.11404 A6 1.55951 0.00507 0.00000 0.00658 0.00638 1.56590 A7 1.81381 0.00386 0.00000 -0.00011 -0.00012 1.81369 A8 2.08701 -0.00637 0.00000 -0.00737 -0.00735 2.07966 A9 2.10373 0.00526 0.00000 0.00796 0.00772 2.11146 A10 1.52950 0.00585 0.00000 0.01164 0.01151 1.54101 A11 1.80332 0.00483 0.00000 0.00359 0.00360 1.80692 A12 2.09216 0.00110 0.00000 -0.00102 -0.00097 2.09119 A13 2.08718 0.00012 0.00000 -0.00372 -0.00364 2.08354 A14 1.58116 0.00061 0.00000 0.00635 0.00624 1.58740 A15 2.11496 0.00295 0.00000 0.01576 0.01546 2.13042 A16 2.09490 0.00303 0.00000 0.00182 0.00164 2.09655 A17 1.93978 0.00550 0.00000 0.02690 0.02685 1.96663 A18 2.07206 -0.00624 0.00000 -0.01940 -0.01957 2.05249 A19 1.11515 0.00111 0.00000 0.01827 0.01796 1.13311 A20 1.93451 0.00242 0.00000 0.01544 0.01508 1.94959 A21 1.96965 -0.00174 0.00000 -0.01576 -0.01582 1.95383 A22 1.68835 -0.00390 0.00000 -0.01568 -0.01557 1.67278 A23 1.68409 -0.00188 0.00000 -0.01581 -0.01586 1.66823 A24 0.93940 -0.00060 0.00000 -0.01318 -0.01321 0.92619 A25 2.09603 0.00286 0.00000 0.00270 0.00256 2.09859 A26 2.11145 0.00279 0.00000 0.01342 0.01317 2.12462 A27 1.93279 0.00562 0.00000 0.02520 0.02510 1.95789 A28 2.07460 -0.00587 0.00000 -0.01773 -0.01794 2.05666 A29 1.92542 -0.00096 0.00000 -0.00928 -0.00928 1.91614 A30 1.65296 -0.00102 0.00000 -0.00936 -0.00937 1.64359 A31 1.64604 -0.00283 0.00000 -0.00993 -0.00990 1.63615 A32 1.93314 0.00199 0.00000 0.01388 0.01357 1.94671 A33 1.16621 -0.00040 0.00000 0.01236 0.01213 1.17834 A34 0.88712 0.00081 0.00000 -0.00684 -0.00693 0.88019 A35 1.03019 -0.00107 0.00000 -0.01473 -0.01451 1.01568 A36 2.02823 0.00075 0.00000 0.01196 0.01202 2.04024 A37 1.65175 -0.00766 0.00000 -0.01825 -0.01808 1.63367 A38 2.02711 -0.00573 0.00000 -0.01817 -0.01837 2.00873 A39 1.10225 0.00191 0.00000 0.02295 0.02285 1.12509 A40 1.87847 0.00047 0.00000 0.00626 0.00623 1.88469 A41 1.75295 -0.00145 0.00000 -0.00406 -0.00412 1.74883 A42 2.09713 -0.00369 0.00000 -0.00554 -0.00598 2.09114 A43 2.10369 0.00698 0.00000 0.00939 0.00942 2.11310 A44 2.08182 -0.00326 0.00000 -0.00465 -0.00453 2.07730 A45 0.99987 -0.00032 0.00000 -0.01064 -0.01052 0.98935 A46 1.54165 -0.00321 0.00000 0.00021 0.00035 1.54201 A47 2.07442 -0.00050 0.00000 0.00521 0.00512 2.07955 A48 1.87904 -0.00070 0.00000 0.00400 0.00381 1.88285 A49 1.61663 0.00240 0.00000 0.01335 0.01334 1.62997 A50 1.94426 -0.00107 0.00000 -0.00019 -0.00023 1.94402 A51 1.18508 -0.00014 0.00000 0.01264 0.01251 1.19759 A52 2.08491 -0.00327 0.00000 -0.00287 -0.00286 2.08205 A53 2.10414 0.00611 0.00000 0.00947 0.00936 2.11351 A54 2.09348 -0.00282 0.00000 -0.00756 -0.00781 2.08567 D1 0.00100 0.00027 0.00000 0.00046 0.00045 0.00144 D2 -3.11510 0.00093 0.00000 0.01997 0.02002 -3.09508 D3 -2.14588 -0.00164 0.00000 -0.00031 -0.00030 -2.14618 D4 -1.71697 -0.00133 0.00000 -0.00693 -0.00678 -1.72375 D5 3.11803 -0.00067 0.00000 -0.01841 -0.01849 3.09953 D6 0.00193 -0.00001 0.00000 0.00110 0.00108 0.00301 D7 0.97114 -0.00258 0.00000 -0.01918 -0.01924 0.95190 D8 1.40006 -0.00228 0.00000 -0.02580 -0.02572 1.37434 D9 2.12571 0.00236 0.00000 0.00329 0.00319 2.12891 D10 -0.99038 0.00302 0.00000 0.02280 0.02277 -0.96762 D11 -0.02117 0.00046 0.00000 0.00251 0.00245 -0.01872 D12 0.40775 0.00076 0.00000 -0.00411 -0.00403 0.40371 D13 1.69968 0.00165 0.00000 0.00848 0.00832 1.70800 D14 -1.41642 0.00232 0.00000 0.02800 0.02790 -1.38852 D15 -0.44720 -0.00025 0.00000 0.00771 0.00758 -0.43962 D16 -0.01829 0.00005 0.00000 0.00109 0.00110 -0.01719 D17 -0.01718 -0.00273 0.00000 -0.01179 -0.01184 -0.02902 D18 -3.10784 0.00248 0.00000 0.02625 0.02652 -3.08133 D19 1.87130 -0.00059 0.00000 -0.00458 -0.00455 1.86675 D20 -3.13417 -0.00170 0.00000 0.00717 0.00725 -3.12692 D21 0.05835 0.00352 0.00000 0.04522 0.04561 0.10396 D22 -1.24569 0.00044 0.00000 0.01439 0.01454 -1.23115 D23 -2.44965 0.00039 0.00000 0.00912 0.00912 -2.44052 D24 2.18948 -0.00457 0.00000 -0.00746 -0.00746 2.18202 D25 -1.92287 0.00046 0.00000 0.00573 0.00576 -1.91711 D26 1.67860 0.00439 0.00000 0.01326 0.01327 1.69187 D27 0.03454 -0.00057 0.00000 -0.00333 -0.00331 0.03123 D28 2.20538 0.00447 0.00000 0.00987 0.00990 2.21528 D29 -0.06097 -0.00359 0.00000 -0.04667 -0.04720 -0.10817 D30 3.13525 0.00219 0.00000 -0.00680 -0.00687 3.12838 D31 1.18678 0.00112 0.00000 -0.00808 -0.00824 1.17854 D32 3.10619 -0.00282 0.00000 -0.02701 -0.02741 3.07879 D33 0.01923 0.00296 0.00000 0.01286 0.01293 0.03215 D34 -1.92924 0.00190 0.00000 0.01159 0.01155 -1.91769 D35 -1.69931 -0.00354 0.00000 -0.01001 -0.01016 -1.70947 D36 -2.18889 -0.00426 0.00000 -0.00829 -0.00834 -2.19723 D37 0.03549 -0.00065 0.00000 -0.00363 -0.00359 0.03190 D38 2.43714 0.00023 0.00000 -0.00760 -0.00770 2.42944 D39 1.94756 -0.00049 0.00000 -0.00588 -0.00587 1.94169 D40 -2.11124 0.00311 0.00000 -0.00122 -0.00113 -2.11237 D41 -3.12159 0.00306 0.00000 0.00856 0.00849 -3.11310 D42 2.00787 -0.00221 0.00000 -0.00312 -0.00282 2.00505 D43 3.14054 -0.00241 0.00000 -0.00560 -0.00565 3.13489 D44 -2.00787 0.00106 0.00000 0.00073 0.00069 -2.00719 D45 -0.02303 0.00088 0.00000 0.00335 0.00320 -0.01982 D46 -0.56651 0.00464 0.00000 0.01775 0.01755 -0.54896 D47 -1.02036 0.00159 0.00000 0.01486 0.01465 -1.00571 D48 1.01200 0.00080 0.00000 0.02240 0.02215 1.03415 D49 -2.16839 0.00156 0.00000 -0.00641 -0.00661 -2.17500 D50 0.53051 -0.00405 0.00000 -0.01599 -0.01579 0.51472 D51 -0.01297 -0.00029 0.00000 -0.00159 -0.00144 -0.01442 D52 -0.46682 -0.00334 0.00000 -0.00448 -0.00434 -0.47116 D53 1.56553 -0.00413 0.00000 0.00307 0.00316 1.56869 D54 -1.61485 -0.00337 0.00000 -0.02574 -0.02560 -1.64046 D55 1.01248 -0.00146 0.00000 -0.01460 -0.01451 0.99797 D56 0.46900 0.00230 0.00000 -0.00020 -0.00016 0.46884 D57 0.01515 -0.00075 0.00000 -0.00309 -0.00306 0.01209 D58 2.04751 -0.00154 0.00000 0.00445 0.00444 2.05195 D59 -1.13288 -0.00078 0.00000 -0.02435 -0.02433 -1.15721 D60 2.14490 -0.00058 0.00000 0.00911 0.00911 2.15402 D61 1.60142 0.00318 0.00000 0.02352 0.02346 1.62488 D62 1.14757 0.00013 0.00000 0.02063 0.02056 1.16813 D63 -3.10326 -0.00065 0.00000 0.02817 0.02806 -3.07519 D64 -0.00046 0.00011 0.00000 -0.00064 -0.00070 -0.00116 D65 -1.03217 0.00062 0.00000 -0.01718 -0.01707 -1.04924 D66 -1.57565 0.00438 0.00000 -0.00278 -0.00272 -1.57837 D67 -2.02950 0.00133 0.00000 -0.00567 -0.00562 -2.03512 D68 0.00286 0.00054 0.00000 0.00188 0.00188 0.00474 D69 3.10566 0.00130 0.00000 -0.02693 -0.02689 3.07877 Item Value Threshold Converged? Maximum Force 0.039050 0.000450 NO RMS Force 0.008177 0.000300 NO Maximum Displacement 0.071359 0.001800 NO RMS Displacement 0.018968 0.001200 NO Predicted change in Energy=-2.500705D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984643 -0.178559 -0.280649 2 1 0 2.059505 -0.341783 -0.264686 3 6 0 0.206193 -0.490295 0.897487 4 1 0 0.710768 -0.880806 1.777605 5 6 0 -1.154159 -0.350310 0.899639 6 1 0 -1.690013 0.088925 0.062984 7 1 0 -1.726321 -0.600096 1.788158 8 6 0 0.385911 0.268195 -1.425298 9 1 0 0.982778 0.484975 -2.305745 10 1 0 -0.675494 0.495310 -1.463585 11 6 0 -1.050720 -1.895712 -0.388324 12 1 0 -2.122191 -1.741336 -0.378923 13 1 0 -0.555025 -2.296663 0.491349 14 6 0 -0.313513 -1.662038 -1.516943 15 1 0 0.749420 -1.885482 -1.513126 16 1 0 -0.782650 -1.317801 -2.429922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087302 0.000000 3 C 1.446088 2.192595 0.000000 4 H 2.191933 2.506111 1.087062 0.000000 5 C 2.448889 3.418094 1.367537 2.128428 0.000000 6 H 2.709874 3.788372 2.151159 3.105488 1.086304 7 H 3.436130 4.314322 2.130718 2.453225 1.085923 8 C 1.366854 2.126032 2.450089 3.418235 2.856518 9 H 2.131030 2.451283 3.437285 4.314290 3.941914 10 H 2.146973 3.101340 2.706187 3.784275 2.555195 11 C 2.665129 3.479006 2.282179 2.970543 2.014402 12 H 3.479130 4.411166 2.935251 3.662893 2.122913 13 H 2.730004 3.350957 2.001841 2.293760 2.077006 14 C 2.326874 2.990391 2.733596 3.537446 2.875271 15 H 2.118469 2.378640 2.837728 3.440898 3.435375 16 H 3.006754 3.703877 3.568505 4.486039 3.487124 6 7 8 9 10 6 H 0.000000 7 H 1.858035 0.000000 8 C 2.560582 3.942303 0.000000 9 H 3.593263 5.027587 1.085555 0.000000 10 H 1.877448 3.588591 1.086107 1.859894 0.000000 11 C 2.133344 2.621475 2.796734 3.671414 2.648389 12 H 1.931816 2.481004 3.379895 4.279011 2.876110 13 H 2.676326 2.435567 3.337273 4.233920 3.410483 14 C 2.730713 3.747991 2.055090 2.629114 2.188156 15 H 3.511871 4.322035 2.185905 2.510331 2.775069 16 H 3.002793 4.381531 2.211377 2.526293 2.057343 11 12 13 14 15 11 C 0.000000 12 H 1.082576 0.000000 13 H 1.086417 1.876639 0.000000 14 C 1.368159 2.138386 2.119980 0.000000 15 H 2.122684 3.090849 2.426637 1.086172 0.000000 16 H 2.138683 2.486031 3.089305 1.082645 1.873504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643777 -1.075949 -0.344117 2 1 0 1.147863 -1.605738 -1.148758 3 6 0 -0.798744 -0.975770 -0.360510 4 1 0 -1.352160 -1.433387 -1.176612 5 6 0 -1.466451 -0.272180 0.603484 6 1 0 -0.957784 0.151094 1.464967 7 1 0 -2.549188 -0.195726 0.570853 8 6 0 1.382722 -0.474325 0.635831 9 1 0 2.465774 -0.547413 0.626587 10 1 0 0.914716 0.016256 1.484317 11 6 0 -0.573695 1.294333 -0.294760 12 1 0 -1.098985 1.815882 0.495195 13 1 0 -1.132922 0.848981 -1.112823 14 6 0 0.793348 1.246002 -0.321512 15 1 0 1.291920 0.768510 -1.160080 16 1 0 1.385033 1.728876 0.445860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7832649 4.1484791 2.8535950 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2039574632 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.180057865005 A.U. after 13 cycles Convg = 0.5567D-08 -V/T = 1.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002723842 0.032995398 0.044471509 2 1 0.008178364 -0.001835247 0.003575732 3 6 0.034780004 0.052673011 -0.004236244 4 1 0.006930088 -0.002406982 0.005745439 5 6 0.014384997 0.025421205 0.016221329 6 1 -0.009807585 0.023246815 0.002983684 7 1 -0.006838595 -0.002145307 0.005671545 8 6 0.013282148 0.014927274 0.013771429 9 1 0.002626886 0.002302518 -0.008270221 10 1 -0.006771856 0.020350306 -0.002911790 11 6 -0.010622398 -0.041389280 -0.037099450 12 1 -0.016907669 -0.017184176 -0.005439769 13 1 -0.004577470 -0.039753238 0.000078278 14 6 -0.022788659 -0.031750928 -0.004921712 15 1 0.006674525 -0.025894899 -0.013798567 16 1 -0.005818940 -0.009556471 -0.015841190 ------------------------------------------------------------------- Cartesian Forces: Max 0.052673011 RMS 0.019619636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027115466 RMS 0.006065118 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02166 0.00266 0.00691 0.00837 0.00955 Eigenvalues --- 0.01175 0.01192 0.01502 0.01622 0.01763 Eigenvalues --- 0.01968 0.02343 0.02548 0.02858 0.02886 Eigenvalues --- 0.03265 0.03396 0.03776 0.03906 0.04068 Eigenvalues --- 0.05328 0.05415 0.05756 0.06021 0.07266 Eigenvalues --- 0.08599 0.09462 0.10107 0.22773 0.28192 Eigenvalues --- 0.29095 0.30292 0.31435 0.34071 0.34812 Eigenvalues --- 0.40232 0.40325 0.41337 0.41452 0.50567 Eigenvalues --- 0.51452 0.68162 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 D63 1 -0.36633 -0.31447 -0.24082 0.22580 0.18784 D69 A20 R19 D32 A36 1 -0.18671 0.14295 -0.14246 -0.14224 0.13892 RFO step: Lambda0=2.428634286D-03 Lambda=-4.89408534D-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)= 0.01949276 RMS(Int)= 0.00035651 Iteration 2 RMS(Cart)= 0.00025620 RMS(Int)= 0.00020488 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05470 0.00841 0.00000 0.00973 0.00973 2.06443 R2 2.73271 -0.02071 0.00000 -0.02646 -0.02653 2.70618 R3 2.58298 0.00456 0.00000 0.00702 0.00716 2.59014 R4 4.39715 0.02081 0.00000 0.08660 0.08643 4.48358 R5 4.00333 0.02058 0.00000 0.12017 0.12020 4.12352 R6 2.05425 0.00873 0.00000 0.00955 0.00955 2.06380 R7 2.58427 0.00579 0.00000 0.00719 0.00726 2.59153 R8 4.31269 0.02393 0.00000 0.10158 0.10146 4.41415 R9 3.78293 0.02712 0.00000 0.16010 0.16006 3.94299 R10 2.05282 0.00752 0.00000 0.00905 0.00914 2.06196 R11 2.05210 0.00874 0.00000 0.00954 0.00954 2.06163 R12 3.80667 0.01375 0.00000 0.00812 0.00800 3.81466 R13 4.01172 0.01858 0.00000 0.07380 0.07405 4.08578 R14 3.92497 0.01478 0.00000 0.05090 0.05117 3.97614 R15 4.03144 0.01695 0.00000 0.06466 0.06441 4.09585 R16 2.05140 0.00861 0.00000 0.00926 0.00926 2.06066 R17 2.05244 0.00756 0.00000 0.00909 0.00916 2.06160 R18 3.88356 0.01141 0.00000 0.00499 0.00501 3.88857 R19 4.13076 0.00994 0.00000 0.02781 0.02794 4.15870 R20 4.17890 0.01408 0.00000 0.04948 0.04960 4.22850 R21 4.13502 0.01370 0.00000 0.05186 0.05169 4.18671 R22 2.04577 0.00682 0.00000 0.00816 0.00808 2.05385 R23 2.05303 0.00834 0.00000 0.00863 0.00858 2.06161 R24 2.58545 0.00378 0.00000 0.00920 0.00926 2.59470 R25 2.05257 0.00771 0.00000 0.00894 0.00882 2.06139 R26 2.04590 0.00633 0.00000 0.00821 0.00818 2.05408 A1 2.08040 -0.00391 0.00000 -0.00201 -0.00195 2.07845 A2 2.08792 0.00029 0.00000 -0.00061 -0.00043 2.08750 A3 2.05286 0.00062 0.00000 0.00295 0.00292 2.05578 A4 1.56815 0.00113 0.00000 0.01147 0.01131 1.57946 A5 2.11404 0.00356 0.00000 0.00155 0.00095 2.11500 A6 1.56590 0.00257 0.00000 0.00086 0.00073 1.56662 A7 1.81369 0.00169 0.00000 -0.00629 -0.00627 1.80742 A8 2.07966 -0.00403 0.00000 -0.00209 -0.00208 2.07758 A9 2.11146 0.00332 0.00000 0.00113 0.00071 2.11217 A10 1.54101 0.00328 0.00000 0.00840 0.00833 1.54934 A11 1.80692 0.00242 0.00000 -0.00035 -0.00036 1.80656 A12 2.09119 0.00067 0.00000 -0.00019 -0.00016 2.09104 A13 2.08354 0.00007 0.00000 -0.00305 -0.00307 2.08047 A14 1.58740 0.00088 0.00000 0.00735 0.00722 1.59462 A15 2.13042 0.00223 0.00000 0.01354 0.01273 2.14315 A16 2.09655 0.00191 0.00000 -0.00096 -0.00111 2.09544 A17 1.96663 0.00392 0.00000 0.03536 0.03532 2.00195 A18 2.05249 -0.00450 0.00000 -0.01697 -0.01732 2.03517 A19 1.13311 0.00117 0.00000 0.02952 0.02912 1.16222 A20 1.94959 0.00134 0.00000 0.02556 0.02524 1.97482 A21 1.95383 -0.00152 0.00000 -0.02128 -0.02149 1.93234 A22 1.67278 -0.00273 0.00000 -0.02121 -0.02108 1.65170 A23 1.66823 -0.00155 0.00000 -0.02206 -0.02214 1.64609 A24 0.92619 -0.00143 0.00000 -0.01263 -0.01278 0.91341 A25 2.09859 0.00182 0.00000 0.00007 -0.00007 2.09852 A26 2.12462 0.00217 0.00000 0.01195 0.01130 2.13592 A27 1.95789 0.00403 0.00000 0.03203 0.03196 1.98985 A28 2.05666 -0.00429 0.00000 -0.01593 -0.01631 2.04036 A29 1.91614 -0.00078 0.00000 -0.01256 -0.01265 1.90349 A30 1.64359 -0.00079 0.00000 -0.01302 -0.01309 1.63049 A31 1.63615 -0.00191 0.00000 -0.01317 -0.01316 1.62299 A32 1.94671 0.00110 0.00000 0.02240 0.02214 1.96885 A33 1.17834 -0.00003 0.00000 0.02172 0.02144 1.19979 A34 0.88019 -0.00020 0.00000 -0.00651 -0.00667 0.87353 A35 1.01568 -0.00170 0.00000 -0.01473 -0.01461 1.00106 A36 2.04024 0.00023 0.00000 0.02197 0.02202 2.06226 A37 1.63367 -0.00466 0.00000 -0.01462 -0.01450 1.61916 A38 2.00873 -0.00390 0.00000 -0.01616 -0.01647 1.99226 A39 1.12509 0.00192 0.00000 0.03347 0.03331 1.15840 A40 1.88469 -0.00013 0.00000 0.01668 0.01666 1.90135 A41 1.74883 -0.00068 0.00000 -0.00688 -0.00678 1.74205 A42 2.09114 -0.00313 0.00000 -0.00313 -0.00401 2.08714 A43 2.11310 0.00475 0.00000 0.00251 0.00240 2.11551 A44 2.07730 -0.00162 0.00000 -0.00203 -0.00210 2.07520 A45 0.98935 -0.00102 0.00000 -0.01071 -0.01066 0.97870 A46 1.54201 -0.00117 0.00000 0.00553 0.00560 1.54761 A47 2.07955 -0.00088 0.00000 0.01310 0.01301 2.09255 A48 1.88285 0.00015 0.00000 0.00813 0.00788 1.89074 A49 1.62997 0.00247 0.00000 0.01383 0.01395 1.64392 A50 1.94402 -0.00128 0.00000 0.00757 0.00748 1.95151 A51 1.19759 0.00014 0.00000 0.02082 0.02068 1.21827 A52 2.08205 -0.00165 0.00000 -0.00087 -0.00115 2.08090 A53 2.11351 0.00414 0.00000 0.00388 0.00358 2.11709 A54 2.08567 -0.00251 0.00000 -0.00593 -0.00642 2.07925 D1 0.00144 0.00019 0.00000 0.00041 0.00040 0.00184 D2 -3.09508 0.00141 0.00000 0.02999 0.02994 -3.06514 D3 -2.14618 -0.00070 0.00000 -0.00070 -0.00065 -2.14683 D4 -1.72375 -0.00098 0.00000 -0.00744 -0.00730 -1.73105 D5 3.09953 -0.00125 0.00000 -0.02825 -0.02824 3.07129 D6 0.00301 -0.00002 0.00000 0.00133 0.00130 0.00431 D7 0.95190 -0.00214 0.00000 -0.02937 -0.02928 0.92262 D8 1.37434 -0.00241 0.00000 -0.03611 -0.03594 1.33840 D9 2.12891 0.00128 0.00000 0.00381 0.00369 2.13260 D10 -0.96762 0.00251 0.00000 0.03339 0.03324 -0.93438 D11 -0.01872 0.00039 0.00000 0.00270 0.00265 -0.01607 D12 0.40371 0.00011 0.00000 -0.00404 -0.00401 0.39971 D13 1.70800 0.00126 0.00000 0.00965 0.00948 1.71748 D14 -1.38852 0.00249 0.00000 0.03923 0.03903 -1.34949 D15 -0.43962 0.00037 0.00000 0.00854 0.00844 -0.43119 D16 -0.01719 0.00010 0.00000 0.00180 0.00178 -0.01541 D17 -0.02902 -0.00196 0.00000 -0.01267 -0.01273 -0.04174 D18 -3.08133 0.00242 0.00000 0.04080 0.04115 -3.04017 D19 1.86675 -0.00029 0.00000 -0.00587 -0.00591 1.86084 D20 -3.12692 -0.00041 0.00000 0.01615 0.01610 -3.11083 D21 0.10396 0.00397 0.00000 0.06962 0.06998 0.17393 D22 -1.23115 0.00125 0.00000 0.02295 0.02291 -1.20824 D23 -2.44052 0.00051 0.00000 0.00916 0.00927 -2.43126 D24 2.18202 -0.00331 0.00000 -0.00472 -0.00474 2.17728 D25 -1.91711 0.00057 0.00000 0.00827 0.00822 -1.90889 D26 1.69187 0.00331 0.00000 0.01000 0.01013 1.70200 D27 0.03123 -0.00052 0.00000 -0.00388 -0.00388 0.02734 D28 2.21528 0.00336 0.00000 0.00911 0.00908 2.22436 D29 -0.10817 -0.00404 0.00000 -0.07242 -0.07293 -0.18110 D30 3.12838 0.00076 0.00000 -0.01577 -0.01571 3.11267 D31 1.17854 0.00002 0.00000 -0.01463 -0.01460 1.16393 D32 3.07879 -0.00269 0.00000 -0.04260 -0.04311 3.03567 D33 0.03215 0.00212 0.00000 0.01405 0.01411 0.04626 D34 -1.91769 0.00137 0.00000 0.01520 0.01522 -1.90248 D35 -1.70947 -0.00273 0.00000 -0.00569 -0.00598 -1.71546 D36 -2.19723 -0.00324 0.00000 -0.00746 -0.00730 -2.20452 D37 0.03190 -0.00057 0.00000 -0.00412 -0.00410 0.02781 D38 2.42944 -0.00008 0.00000 -0.00767 -0.00791 2.42153 D39 1.94169 -0.00059 0.00000 -0.00943 -0.00922 1.93247 D40 -2.11237 0.00208 0.00000 -0.00609 -0.00602 -2.11839 D41 -3.11310 0.00190 0.00000 0.00406 0.00417 -3.10893 D42 2.00505 -0.00151 0.00000 -0.00112 -0.00051 2.00455 D43 3.13489 -0.00147 0.00000 -0.00258 -0.00278 3.13211 D44 -2.00719 0.00074 0.00000 -0.00166 -0.00180 -2.00898 D45 -0.01982 0.00060 0.00000 0.00314 0.00304 -0.01678 D46 -0.54896 0.00364 0.00000 0.01538 0.01534 -0.53362 D47 -1.00571 0.00191 0.00000 0.01442 0.01426 -0.99144 D48 1.03415 0.00142 0.00000 0.03230 0.03213 1.06628 D49 -2.17500 0.00098 0.00000 -0.01819 -0.01830 -2.19330 D50 0.51472 -0.00319 0.00000 -0.01267 -0.01264 0.50208 D51 -0.01442 -0.00015 0.00000 -0.00043 -0.00035 -0.01476 D52 -0.47116 -0.00187 0.00000 -0.00139 -0.00142 -0.47259 D53 1.56869 -0.00236 0.00000 0.01649 0.01644 1.58514 D54 -1.64046 -0.00280 0.00000 -0.03400 -0.03398 -1.67444 D55 0.99797 -0.00191 0.00000 -0.01411 -0.01402 0.98395 D56 0.46884 0.00113 0.00000 -0.00187 -0.00172 0.46712 D57 0.01209 -0.00060 0.00000 -0.00283 -0.00280 0.00929 D58 2.05195 -0.00109 0.00000 0.01506 0.01507 2.06702 D59 -1.15721 -0.00153 0.00000 -0.03544 -0.03536 -1.19257 D60 2.15402 -0.00039 0.00000 0.02088 0.02086 2.17488 D61 1.62488 0.00265 0.00000 0.03312 0.03316 1.65804 D62 1.16813 0.00092 0.00000 0.03216 0.03208 1.20022 D63 -3.07519 0.00044 0.00000 0.05004 0.04995 -3.02524 D64 -0.00116 -0.00001 0.00000 -0.00045 -0.00048 -0.00164 D65 -1.04924 -0.00047 0.00000 -0.02893 -0.02884 -1.07808 D66 -1.57837 0.00257 0.00000 -0.01669 -0.01654 -1.59491 D67 -2.03512 0.00084 0.00000 -0.01765 -0.01762 -2.05274 D68 0.00474 0.00035 0.00000 0.00024 0.00025 0.00499 D69 3.07877 -0.00009 0.00000 -0.05026 -0.05018 3.02859 Item Value Threshold Converged? Maximum Force 0.027115 0.000450 NO RMS Force 0.006065 0.000300 NO Maximum Displacement 0.079030 0.001800 NO RMS Displacement 0.019497 0.001200 NO Predicted change in Energy=-1.853940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995254 -0.151020 -0.261005 2 1 0 2.075411 -0.313288 -0.241549 3 6 0 0.223791 -0.459688 0.905331 4 1 0 0.732670 -0.849090 1.789711 5 6 0 -1.143635 -0.356027 0.895978 6 1 0 -1.695123 0.113832 0.080085 7 1 0 -1.717852 -0.620995 1.784956 8 6 0 0.393393 0.262151 -1.421053 9 1 0 0.993296 0.465580 -2.308647 10 1 0 -0.663908 0.526803 -1.468528 11 6 0 -1.069769 -1.906385 -0.394687 12 1 0 -2.148519 -1.774013 -0.390180 13 1 0 -0.576497 -2.338484 0.477186 14 6 0 -0.327722 -1.662353 -1.523891 15 1 0 0.734789 -1.909330 -1.526689 16 1 0 -0.796450 -1.331171 -2.446995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092452 0.000000 3 C 1.432051 2.182949 0.000000 4 H 2.182129 2.493202 1.092117 0.000000 5 C 2.440385 3.414389 1.371381 2.135976 0.000000 6 H 2.724814 3.808255 2.166145 3.121573 1.091141 7 H 3.430419 4.311642 2.137694 2.461120 1.090970 8 C 1.370641 2.133435 2.441696 3.414523 2.848373 9 H 2.138466 2.459777 3.431897 4.311939 3.938417 10 H 2.161104 3.116905 2.719628 3.802582 2.569127 11 C 2.713576 3.528961 2.335867 3.022955 2.018633 12 H 3.540352 4.471844 3.005604 3.729432 2.162100 13 H 2.792905 3.413299 2.086538 2.378011 2.104084 14 C 2.372608 3.039642 2.766169 3.572924 2.868443 15 H 2.182075 2.448714 2.877031 3.481756 3.436647 16 H 3.062926 3.761339 3.610882 4.529933 3.499559 6 7 8 9 10 6 H 0.000000 7 H 1.856630 0.000000 8 C 2.576298 3.939010 0.000000 9 H 3.613497 5.028773 1.090454 0.000000 10 H 1.905820 3.607409 1.090954 1.858998 0.000000 11 C 2.167430 2.612103 2.810128 3.680448 2.690402 12 H 1.997668 2.499228 3.416135 4.308978 2.942899 13 H 2.724494 2.441869 3.362632 4.252985 3.464579 14 C 2.756330 3.737025 2.057740 2.624695 2.215511 15 H 3.546742 4.317668 2.200690 2.513658 2.809711 16 H 3.046602 4.388934 2.237624 2.539813 2.104052 11 12 13 14 15 11 C 0.000000 12 H 1.086850 0.000000 13 H 1.090958 1.882075 0.000000 14 C 1.373058 2.147806 2.126817 0.000000 15 H 2.130228 3.102165 2.432933 1.090841 0.000000 16 H 2.148847 2.500937 3.100628 1.086973 1.877745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646284 -1.100546 -0.335198 2 1 0 1.153429 -1.633264 -1.142951 3 6 0 -0.783079 -1.013820 -0.348285 4 1 0 -1.335195 -1.483854 -1.164959 5 6 0 -1.455235 -0.280358 0.595603 6 1 0 -0.968961 0.128818 1.482565 7 1 0 -2.542692 -0.202890 0.554981 8 6 0 1.387436 -0.458492 0.622465 9 1 0 2.476396 -0.511403 0.601092 10 1 0 0.932939 0.007600 1.497891 11 6 0 -0.592157 1.313572 -0.292859 12 1 0 -1.123857 1.853401 0.486322 13 1 0 -1.148929 0.886566 -1.128239 14 6 0 0.779930 1.268230 -0.317568 15 1 0 1.282473 0.811881 -1.171461 16 1 0 1.375310 1.771631 0.439808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6583437 4.1785220 2.8077083 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6565388722 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.161550907579 A.U. after 13 cycles Convg = 0.5894D-08 -V/T = 1.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779607 0.027083978 0.034780026 2 1 0.004926470 -0.000898982 0.002627382 3 6 0.027446110 0.042266505 -0.001944632 4 1 0.004437750 -0.001164796 0.003477835 5 6 0.010560086 0.019367845 0.011960993 6 1 -0.006148447 0.018872878 0.004205034 7 1 -0.004431554 -0.001928687 0.003082598 8 6 0.009566380 0.010899377 0.009868344 9 1 0.001330358 0.000934420 -0.005311031 10 1 -0.003224759 0.016840208 -0.001490282 11 6 -0.008095655 -0.030083489 -0.026553032 12 1 -0.012390811 -0.015089443 -0.005087282 13 1 -0.005242895 -0.033315930 -0.002011027 14 6 -0.016617839 -0.022384196 -0.003842771 15 1 0.003247682 -0.022167985 -0.011959360 16 1 -0.004583270 -0.009231702 -0.011802797 ------------------------------------------------------------------- Cartesian Forces: Max 0.042266505 RMS 0.015253516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022235864 RMS 0.004684038 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02276 0.00266 0.00691 0.00836 0.00962 Eigenvalues --- 0.01174 0.01188 0.01500 0.01622 0.01810 Eigenvalues --- 0.02071 0.02382 0.02551 0.02855 0.02887 Eigenvalues --- 0.03265 0.03387 0.03874 0.03909 0.04145 Eigenvalues --- 0.05320 0.05408 0.05750 0.06002 0.07233 Eigenvalues --- 0.08563 0.09431 0.10090 0.22471 0.28148 Eigenvalues --- 0.29066 0.30242 0.31409 0.34033 0.34760 Eigenvalues --- 0.40230 0.40318 0.41333 0.41446 0.50408 Eigenvalues --- 0.51314 0.68138 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 D63 1 -0.36640 -0.31478 -0.24257 0.22775 0.18652 D69 D32 A20 R19 A36 1 -0.18549 -0.14823 0.14312 -0.14105 0.13853 RFO step: Lambda0=4.824015800D-04 Lambda=-3.64457963D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.01822884 RMS(Int)= 0.00023228 Iteration 2 RMS(Cart)= 0.00017793 RMS(Int)= 0.00012227 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06443 0.00505 0.00000 0.00709 0.00709 2.07152 R2 2.70618 -0.01610 0.00000 -0.02557 -0.02565 2.68054 R3 2.59014 0.00294 0.00000 0.00335 0.00330 2.59344 R4 4.48358 0.01605 0.00000 0.08503 0.08494 4.56852 R5 4.12352 0.01703 0.00000 0.11894 0.11887 4.24240 R6 2.06380 0.00530 0.00000 0.00711 0.00711 2.07091 R7 2.59153 0.00377 0.00000 0.00317 0.00301 2.59454 R8 4.41415 0.01845 0.00000 0.09707 0.09702 4.51117 R9 3.94299 0.02224 0.00000 0.15195 0.15184 4.09483 R10 2.06196 0.00466 0.00000 0.00607 0.00599 2.06795 R11 2.06163 0.00531 0.00000 0.00611 0.00611 2.06774 R12 3.81466 0.01041 0.00000 0.03600 0.03597 3.85064 R13 4.08578 0.01472 0.00000 0.08139 0.08155 4.16732 R14 3.97614 0.01189 0.00000 0.06666 0.06696 4.04310 R15 4.09585 0.01334 0.00000 0.07432 0.07429 4.17013 R16 2.06066 0.00523 0.00000 0.00606 0.00606 2.06672 R17 2.06160 0.00467 0.00000 0.00615 0.00610 2.06771 R18 3.88857 0.00863 0.00000 0.02840 0.02846 3.91703 R19 4.15870 0.00801 0.00000 0.04316 0.04332 4.20202 R20 4.22850 0.01106 0.00000 0.05856 0.05864 4.28714 R21 4.18671 0.01081 0.00000 0.06106 0.06104 4.24775 R22 2.05385 0.00438 0.00000 0.00646 0.00637 2.06021 R23 2.06161 0.00527 0.00000 0.00606 0.00598 2.06759 R24 2.59470 0.00241 0.00000 0.00427 0.00435 2.59906 R25 2.06139 0.00482 0.00000 0.00615 0.00605 2.06744 R26 2.05408 0.00405 0.00000 0.00647 0.00643 2.06051 A1 2.07845 -0.00278 0.00000 -0.00415 -0.00411 2.07434 A2 2.08750 0.00018 0.00000 -0.00091 -0.00078 2.08671 A3 2.05578 0.00037 0.00000 0.00124 0.00128 2.05706 A4 1.57946 0.00101 0.00000 0.00992 0.00983 1.58929 A5 2.11500 0.00252 0.00000 0.00382 0.00348 2.11847 A6 1.56662 0.00185 0.00000 0.00121 0.00111 1.56774 A7 1.80742 0.00108 0.00000 -0.00450 -0.00445 1.80298 A8 2.07758 -0.00288 0.00000 -0.00433 -0.00433 2.07325 A9 2.11217 0.00242 0.00000 0.00421 0.00400 2.11617 A10 1.54934 0.00244 0.00000 0.00622 0.00619 1.55552 A11 1.80656 0.00163 0.00000 -0.00097 -0.00091 1.80565 A12 2.09104 0.00039 0.00000 -0.00115 -0.00110 2.08993 A13 2.08047 -0.00008 0.00000 -0.00327 -0.00321 2.07726 A14 1.59462 0.00079 0.00000 0.00701 0.00696 1.60159 A15 2.14315 0.00137 0.00000 0.00535 0.00485 2.14800 A16 2.09544 0.00135 0.00000 0.00144 0.00138 2.09682 A17 2.00195 0.00295 0.00000 0.02196 0.02200 2.02394 A18 2.03517 -0.00321 0.00000 -0.01187 -0.01200 2.02317 A19 1.16222 0.00141 0.00000 0.02386 0.02367 1.18589 A20 1.97482 0.00104 0.00000 0.01468 0.01454 1.98936 A21 1.93234 -0.00152 0.00000 -0.01781 -0.01789 1.91445 A22 1.65170 -0.00212 0.00000 -0.01489 -0.01484 1.63686 A23 1.64609 -0.00147 0.00000 -0.01795 -0.01796 1.62813 A24 0.91341 -0.00163 0.00000 -0.01748 -0.01739 0.89602 A25 2.09852 0.00128 0.00000 0.00178 0.00173 2.10025 A26 2.13592 0.00141 0.00000 0.00561 0.00521 2.14113 A27 1.98985 0.00306 0.00000 0.02181 0.02179 2.01164 A28 2.04036 -0.00313 0.00000 -0.01199 -0.01218 2.02818 A29 1.90349 -0.00091 0.00000 -0.01204 -0.01208 1.89141 A30 1.63049 -0.00084 0.00000 -0.01223 -0.01228 1.61822 A31 1.62299 -0.00152 0.00000 -0.01013 -0.01013 1.61286 A32 1.96885 0.00089 0.00000 0.01389 0.01374 1.98259 A33 1.19979 0.00046 0.00000 0.01750 0.01736 1.21715 A34 0.87353 -0.00064 0.00000 -0.01086 -0.01088 0.86265 A35 1.00106 -0.00179 0.00000 -0.01870 -0.01849 0.98258 A36 2.06226 0.00040 0.00000 0.01205 0.01214 2.07440 A37 1.61916 -0.00345 0.00000 -0.01106 -0.01100 1.60816 A38 1.99226 -0.00310 0.00000 -0.01404 -0.01419 1.97807 A39 1.15840 0.00202 0.00000 0.02687 0.02677 1.18517 A40 1.90135 0.00002 0.00000 0.00965 0.00969 1.91104 A41 1.74205 -0.00062 0.00000 -0.00419 -0.00423 1.73782 A42 2.08714 -0.00234 0.00000 -0.00809 -0.00863 2.07851 A43 2.11551 0.00330 0.00000 0.00299 0.00294 2.11845 A44 2.07520 -0.00103 0.00000 0.00144 0.00143 2.07663 A45 0.97870 -0.00124 0.00000 -0.01454 -0.01441 0.96429 A46 1.54761 -0.00082 0.00000 0.00375 0.00382 1.55143 A47 2.09255 -0.00052 0.00000 0.00575 0.00574 2.09829 A48 1.89074 -0.00001 0.00000 0.00484 0.00469 1.89542 A49 1.64392 0.00185 0.00000 0.01196 0.01198 1.65590 A50 1.95151 -0.00088 0.00000 0.00271 0.00267 1.95418 A51 1.21827 0.00057 0.00000 0.01647 0.01638 1.23465 A52 2.08090 -0.00109 0.00000 0.00117 0.00103 2.08193 A53 2.11709 0.00288 0.00000 0.00353 0.00339 2.12047 A54 2.07925 -0.00189 0.00000 -0.00850 -0.00880 2.07045 D1 0.00184 0.00012 0.00000 0.00019 0.00018 0.00202 D2 -3.06514 0.00130 0.00000 0.01982 0.01986 -3.04528 D3 -2.14683 -0.00039 0.00000 0.00151 0.00146 -2.14537 D4 -1.73105 -0.00084 0.00000 -0.00614 -0.00611 -1.73717 D5 3.07129 -0.00122 0.00000 -0.01986 -0.01991 3.05138 D6 0.00431 -0.00004 0.00000 -0.00023 -0.00023 0.00408 D7 0.92262 -0.00173 0.00000 -0.01855 -0.01863 0.90399 D8 1.33840 -0.00218 0.00000 -0.02619 -0.02620 1.31219 D9 2.13260 0.00082 0.00000 0.00104 0.00102 2.13362 D10 -0.93438 0.00200 0.00000 0.02067 0.02071 -0.91368 D11 -0.01607 0.00031 0.00000 0.00235 0.00230 -0.01377 D12 0.39971 -0.00014 0.00000 -0.00529 -0.00527 0.39443 D13 1.71748 0.00107 0.00000 0.00795 0.00787 1.72535 D14 -1.34949 0.00225 0.00000 0.02758 0.02756 -1.32194 D15 -0.43119 0.00055 0.00000 0.00926 0.00915 -0.42204 D16 -0.01541 0.00011 0.00000 0.00162 0.00158 -0.01383 D17 -0.04174 -0.00146 0.00000 -0.00674 -0.00681 -0.04856 D18 -3.04017 0.00248 0.00000 0.03330 0.03340 -3.00677 D19 1.86084 -0.00027 0.00000 -0.00231 -0.00233 1.85851 D20 -3.11083 0.00001 0.00000 0.01354 0.01355 -3.09727 D21 0.17393 0.00394 0.00000 0.05358 0.05377 0.22770 D22 -1.20824 0.00120 0.00000 0.01797 0.01803 -1.19020 D23 -2.43126 0.00048 0.00000 0.00610 0.00617 -2.42509 D24 2.17728 -0.00242 0.00000 -0.00717 -0.00716 2.17012 D25 -1.90889 0.00031 0.00000 0.00195 0.00193 -1.90696 D26 1.70200 0.00248 0.00000 0.00983 0.00989 1.71188 D27 0.02734 -0.00043 0.00000 -0.00345 -0.00343 0.02391 D28 2.22436 0.00230 0.00000 0.00567 0.00566 2.23001 D29 -0.18110 -0.00404 0.00000 -0.05449 -0.05474 -0.23584 D30 3.11267 0.00024 0.00000 -0.01273 -0.01276 3.09991 D31 1.16393 -0.00021 0.00000 -0.01114 -0.01126 1.15268 D32 3.03567 -0.00271 0.00000 -0.03457 -0.03473 3.00094 D33 0.04626 0.00156 0.00000 0.00719 0.00725 0.05351 D34 -1.90248 0.00111 0.00000 0.00877 0.00875 -1.89373 D35 -1.71546 -0.00206 0.00000 -0.00689 -0.00706 -1.72252 D36 -2.20452 -0.00224 0.00000 -0.00513 -0.00506 -2.20959 D37 0.02781 -0.00046 0.00000 -0.00360 -0.00358 0.02423 D38 2.42153 -0.00018 0.00000 -0.00468 -0.00484 2.41670 D39 1.93247 -0.00036 0.00000 -0.00292 -0.00284 1.92963 D40 -2.11839 0.00142 0.00000 -0.00139 -0.00135 -2.11974 D41 -3.10893 0.00143 0.00000 0.00481 0.00486 -3.10407 D42 2.00455 -0.00113 0.00000 -0.00601 -0.00572 1.99882 D43 3.13211 -0.00117 0.00000 -0.00427 -0.00439 3.12772 D44 -2.00898 0.00059 0.00000 0.00345 0.00342 -2.00557 D45 -0.01678 0.00044 0.00000 0.00265 0.00257 -0.01422 D46 -0.53362 0.00288 0.00000 0.01630 0.01615 -0.51747 D47 -0.99144 0.00192 0.00000 0.01782 0.01761 -0.97383 D48 1.06628 0.00167 0.00000 0.02957 0.02938 1.09566 D49 -2.19330 0.00054 0.00000 -0.00854 -0.00869 -2.20199 D50 0.50208 -0.00249 0.00000 -0.01361 -0.01349 0.48859 D51 -0.01476 -0.00005 0.00000 0.00004 0.00010 -0.01466 D52 -0.47259 -0.00101 0.00000 0.00155 0.00156 -0.47103 D53 1.58514 -0.00126 0.00000 0.01331 0.01332 1.59846 D54 -1.67444 -0.00239 0.00000 -0.02481 -0.02474 -1.69919 D55 0.98395 -0.00195 0.00000 -0.01805 -0.01790 0.96605 D56 0.46712 0.00049 0.00000 -0.00440 -0.00432 0.46280 D57 0.00929 -0.00047 0.00000 -0.00289 -0.00286 0.00643 D58 2.06702 -0.00072 0.00000 0.00886 0.00891 2.07592 D59 -1.19257 -0.00185 0.00000 -0.02925 -0.02916 -1.22173 D60 2.17488 -0.00013 0.00000 0.01079 0.01083 2.18571 D61 1.65804 0.00232 0.00000 0.02444 0.02442 1.68246 D62 1.20022 0.00135 0.00000 0.02596 0.02588 1.22610 D63 -3.02524 0.00111 0.00000 0.03771 0.03765 -2.98760 D64 -0.00164 -0.00002 0.00000 -0.00040 -0.00042 -0.00206 D65 -1.07808 -0.00103 0.00000 -0.02775 -0.02762 -1.10570 D66 -1.59491 0.00141 0.00000 -0.01410 -0.01404 -1.60895 D67 -2.05274 0.00045 0.00000 -0.01259 -0.01258 -2.06531 D68 0.00499 0.00020 0.00000 -0.00083 -0.00081 0.00418 D69 3.02859 -0.00093 0.00000 -0.03895 -0.03888 2.98971 Item Value Threshold Converged? Maximum Force 0.022236 0.000450 NO RMS Force 0.004684 0.000300 NO Maximum Displacement 0.078897 0.001800 NO RMS Displacement 0.018246 0.001200 NO Predicted change in Energy=-1.485758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001287 -0.125888 -0.244238 2 1 0 2.085268 -0.287134 -0.218837 3 6 0 0.236580 -0.431545 0.910698 4 1 0 0.751386 -0.818766 1.797254 5 6 0 -1.134226 -0.355477 0.897920 6 1 0 -1.697534 0.137313 0.099571 7 1 0 -1.708169 -0.632846 1.787265 8 6 0 0.401741 0.261792 -1.416287 9 1 0 1.004906 0.453394 -2.308239 10 1 0 -0.650778 0.555539 -1.472465 11 6 0 -1.085606 -1.922209 -0.404034 12 1 0 -2.169556 -1.805492 -0.401573 13 1 0 -0.597941 -2.380234 0.461703 14 6 0 -0.340739 -1.669982 -1.532384 15 1 0 0.720621 -1.935166 -1.543343 16 1 0 -0.808107 -1.346773 -2.462988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096202 0.000000 3 C 1.418478 2.171256 0.000000 4 H 2.170304 2.475176 1.095877 0.000000 5 C 2.432623 3.408366 1.372974 2.139853 0.000000 6 H 2.733334 3.819834 2.173091 3.129445 1.094313 7 H 3.424203 4.305128 2.142648 2.466592 1.094202 8 C 1.372389 2.137632 2.433691 3.408328 2.845307 9 H 2.143755 2.466003 3.425639 4.305548 3.938225 10 H 2.168457 3.125321 2.727857 3.813901 2.585034 11 C 2.758156 3.572424 2.387210 3.072099 2.037669 12 H 3.591667 4.521320 3.065824 3.786869 2.205252 13 H 2.852711 3.470420 2.166889 2.458163 2.139516 14 C 2.417557 3.085966 2.799227 3.606078 2.874704 15 H 2.244979 2.516463 2.918474 3.522341 3.449006 16 H 3.112446 3.811912 3.648393 4.567327 3.519194 6 7 8 9 10 6 H 0.000000 7 H 1.855147 0.000000 8 C 2.592349 3.938889 0.000000 9 H 3.633268 5.031287 1.093663 0.000000 10 H 1.934402 3.627144 1.094184 1.857482 0.000000 11 C 2.206740 2.617600 2.829614 3.693200 2.733104 12 H 2.061175 2.525666 3.451794 4.337644 3.004658 13 H 2.770972 2.458269 3.392125 4.274476 3.516043 14 C 2.787559 3.737056 2.072802 2.630863 2.247813 15 H 3.583547 4.322963 2.223612 2.524104 2.844182 16 H 3.091974 4.402778 2.268656 2.559602 2.150507 11 12 13 14 15 11 C 0.000000 12 H 1.090219 0.000000 13 H 1.094122 1.882962 0.000000 14 C 1.375362 2.154453 2.132368 0.000000 15 H 2.135568 3.110238 2.440677 1.094042 0.000000 16 H 2.155789 2.512648 3.109023 1.090376 1.878553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643192 -1.121250 -0.332940 2 1 0 1.148560 -1.653370 -1.147257 3 6 0 -0.772911 -1.039889 -0.343550 4 1 0 -1.322581 -1.513198 -1.165006 5 6 0 -1.450350 -0.292417 0.587803 6 1 0 -0.981516 0.096744 1.496795 7 1 0 -2.540426 -0.210793 0.539304 8 6 0 1.389885 -0.460726 0.610251 9 1 0 2.482301 -0.501634 0.577796 10 1 0 0.949391 -0.018826 1.509099 11 6 0 -0.600071 1.340355 -0.285796 12 1 0 -1.136560 1.888169 0.489224 13 1 0 -1.158324 0.939312 -1.137043 14 6 0 0.774282 1.292622 -0.308069 15 1 0 1.280739 0.859458 -1.175709 16 1 0 1.374247 1.801966 0.446604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5301711 4.1998021 2.7587123 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1065692269 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.146539352666 A.U. after 13 cycles Convg = 0.4092D-08 -V/T = 1.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003074571 0.023120893 0.021339504 2 1 0.002962738 -0.000259107 0.001755670 3 6 0.017431848 0.031829396 0.004109199 4 1 0.002676567 -0.000454374 0.002207741 5 6 0.007995668 0.016121752 0.010149992 6 1 -0.003752876 0.014610272 0.004328844 7 1 -0.002746634 -0.001824346 0.001403175 8 6 0.007759185 0.009455036 0.007524147 9 1 0.000561908 -0.000042007 -0.003296617 10 1 -0.001137931 0.013244398 -0.000695050 11 6 -0.005074914 -0.022752010 -0.021271911 12 1 -0.008683426 -0.012389575 -0.004422591 13 1 -0.005230810 -0.026880823 -0.003029271 14 6 -0.013445633 -0.017498316 -0.001680192 15 1 0.001081090 -0.018195153 -0.010036355 16 1 -0.003471349 -0.008086037 -0.008386284 ------------------------------------------------------------------- Cartesian Forces: Max 0.031829396 RMS 0.011647628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017431644 RMS 0.003498229 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02196 0.00266 0.00690 0.00835 0.00968 Eigenvalues --- 0.01173 0.01186 0.01498 0.01624 0.01806 Eigenvalues --- 0.01976 0.02341 0.02544 0.02851 0.02872 Eigenvalues --- 0.03224 0.03361 0.03509 0.03893 0.04033 Eigenvalues --- 0.05312 0.05393 0.05743 0.05983 0.07193 Eigenvalues --- 0.08478 0.09397 0.10062 0.22517 0.28098 Eigenvalues --- 0.29035 0.30182 0.31361 0.33998 0.34717 Eigenvalues --- 0.40214 0.40310 0.41329 0.41443 0.50235 Eigenvalues --- 0.51162 0.68109 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 D63 1 -0.38405 -0.32881 -0.23070 0.21491 0.17474 D69 R19 R14 D32 A20 1 -0.17239 -0.16058 -0.16016 -0.14170 0.14007 RFO step: Lambda0=2.222117973D-03 Lambda=-2.79550405D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.02029866 RMS(Int)= 0.00043270 Iteration 2 RMS(Cart)= 0.00032801 RMS(Int)= 0.00023850 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00023850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07152 0.00301 0.00000 0.00424 0.00424 2.07576 R2 2.68054 -0.00694 0.00000 -0.01281 -0.01276 2.66777 R3 2.59344 0.00117 0.00000 0.00672 0.00690 2.60034 R4 4.56852 0.01235 0.00000 0.08089 0.08075 4.64927 R5 4.24240 0.01344 0.00000 0.12664 0.12671 4.36910 R6 2.07091 0.00320 0.00000 0.00426 0.00426 2.07517 R7 2.59454 0.00182 0.00000 0.00708 0.00720 2.60175 R8 4.51117 0.01420 0.00000 0.09284 0.09275 4.60392 R9 4.09483 0.01743 0.00000 0.16465 0.16460 4.25942 R10 2.06795 0.00281 0.00000 0.00420 0.00432 2.07227 R11 2.06774 0.00304 0.00000 0.00462 0.00462 2.07236 R12 3.85064 0.00869 0.00000 -0.00557 -0.00574 3.84489 R13 4.16732 0.01161 0.00000 0.06750 0.06767 4.23499 R14 4.04310 0.00962 0.00000 0.05215 0.05233 4.09543 R15 4.17013 0.01047 0.00000 0.06005 0.05991 4.23004 R16 2.06672 0.00299 0.00000 0.00445 0.00445 2.07117 R17 2.06771 0.00281 0.00000 0.00428 0.00440 2.07211 R18 3.91703 0.00728 0.00000 -0.00634 -0.00641 3.91062 R19 4.20202 0.00655 0.00000 0.02761 0.02765 4.22966 R20 4.28714 0.00870 0.00000 0.04523 0.04536 4.33250 R21 4.24775 0.00851 0.00000 0.04763 0.04750 4.29525 R22 2.06021 0.00252 0.00000 0.00448 0.00442 2.06464 R23 2.06759 0.00326 0.00000 0.00366 0.00366 2.07125 R24 2.59906 0.00051 0.00000 0.00795 0.00791 2.60696 R25 2.06744 0.00296 0.00000 0.00382 0.00373 2.07117 R26 2.06051 0.00229 0.00000 0.00431 0.00426 2.06478 A1 2.07434 -0.00160 0.00000 0.00066 0.00070 2.07504 A2 2.08671 0.00013 0.00000 -0.00015 0.00006 2.08677 A3 2.05706 0.00035 0.00000 0.00456 0.00451 2.06157 A4 1.58929 0.00099 0.00000 0.01341 0.01329 1.60257 A5 2.11847 0.00137 0.00000 -0.00299 -0.00365 2.11482 A6 1.56774 0.00062 0.00000 -0.00175 -0.00184 1.56589 A7 1.80298 0.00009 0.00000 -0.00903 -0.00901 1.79396 A8 2.07325 -0.00168 0.00000 0.00063 0.00063 2.07388 A9 2.11617 0.00136 0.00000 -0.00267 -0.00315 2.11302 A10 1.55552 0.00109 0.00000 0.00686 0.00681 1.56234 A11 1.80565 0.00047 0.00000 -0.00236 -0.00240 1.80325 A12 2.08993 0.00022 0.00000 -0.00050 -0.00043 2.08950 A13 2.07726 -0.00002 0.00000 -0.00185 -0.00191 2.07535 A14 1.60159 0.00082 0.00000 0.00849 0.00844 1.61002 A15 2.14800 0.00082 0.00000 0.00407 0.00296 2.15097 A16 2.09682 0.00083 0.00000 -0.00217 -0.00225 2.09456 A17 2.02394 0.00200 0.00000 0.03672 0.03674 2.06068 A18 2.02317 -0.00211 0.00000 -0.01155 -0.01194 2.01123 A19 1.18589 0.00120 0.00000 0.03540 0.03510 1.22099 A20 1.98936 0.00042 0.00000 0.02917 0.02901 2.01837 A21 1.91445 -0.00129 0.00000 -0.02622 -0.02649 1.88796 A22 1.63686 -0.00149 0.00000 -0.02382 -0.02369 1.61317 A23 1.62813 -0.00120 0.00000 -0.02665 -0.02672 1.60141 A24 0.89602 -0.00170 0.00000 -0.01330 -0.01347 0.88254 A25 2.10025 0.00076 0.00000 -0.00166 -0.00174 2.09851 A26 2.14113 0.00093 0.00000 0.00465 0.00376 2.14489 A27 2.01164 0.00212 0.00000 0.03368 0.03368 2.04532 A28 2.02818 -0.00210 0.00000 -0.01158 -0.01199 2.01619 A29 1.89141 -0.00079 0.00000 -0.01698 -0.01713 1.87428 A30 1.61822 -0.00073 0.00000 -0.01773 -0.01785 1.60037 A31 1.61286 -0.00103 0.00000 -0.01519 -0.01518 1.59768 A32 1.98259 0.00036 0.00000 0.02519 0.02505 2.00764 A33 1.21715 0.00046 0.00000 0.02623 0.02603 1.24318 A34 0.86265 -0.00093 0.00000 -0.00756 -0.00774 0.85492 A35 0.98258 -0.00181 0.00000 -0.01564 -0.01560 0.96698 A36 2.07440 0.00002 0.00000 0.02655 0.02662 2.10101 A37 1.60816 -0.00183 0.00000 -0.01165 -0.01158 1.59658 A38 1.97807 -0.00194 0.00000 -0.01457 -0.01493 1.96314 A39 1.18517 0.00171 0.00000 0.03865 0.03851 1.22368 A40 1.91104 -0.00018 0.00000 0.02320 0.02320 1.93424 A41 1.73782 -0.00023 0.00000 -0.00828 -0.00806 1.72976 A42 2.07851 -0.00194 0.00000 -0.00378 -0.00494 2.07358 A43 2.11845 0.00210 0.00000 -0.00297 -0.00321 2.11524 A44 2.07663 -0.00030 0.00000 -0.00131 -0.00160 2.07503 A45 0.96429 -0.00139 0.00000 -0.01199 -0.01198 0.95231 A46 1.55143 0.00013 0.00000 0.00666 0.00672 1.55815 A47 2.09829 -0.00071 0.00000 0.01724 0.01721 2.11551 A48 1.89542 0.00037 0.00000 0.00828 0.00803 1.90346 A49 1.65590 0.00166 0.00000 0.01262 0.01285 1.66875 A50 1.95418 -0.00089 0.00000 0.01256 0.01248 1.96666 A51 1.23465 0.00057 0.00000 0.02533 0.02526 1.25991 A52 2.08193 -0.00036 0.00000 -0.00127 -0.00175 2.08018 A53 2.12047 0.00179 0.00000 -0.00179 -0.00220 2.11827 A54 2.07045 -0.00159 0.00000 -0.00506 -0.00574 2.06471 D1 0.00202 0.00008 0.00000 0.00039 0.00039 0.00240 D2 -3.04528 0.00129 0.00000 0.03152 0.03144 -3.01384 D3 -2.14537 -0.00003 0.00000 -0.00205 -0.00198 -2.14735 D4 -1.73717 -0.00061 0.00000 -0.00851 -0.00843 -1.74559 D5 3.05138 -0.00126 0.00000 -0.03080 -0.03071 3.02066 D6 0.00408 -0.00005 0.00000 0.00033 0.00034 0.00442 D7 0.90399 -0.00137 0.00000 -0.03323 -0.03308 0.87091 D8 1.31219 -0.00195 0.00000 -0.03969 -0.03953 1.27267 D9 2.13362 0.00035 0.00000 0.00492 0.00481 2.13842 D10 -0.91368 0.00156 0.00000 0.03605 0.03586 -0.87782 D11 -0.01377 0.00024 0.00000 0.00248 0.00244 -0.01133 D12 0.39443 -0.00034 0.00000 -0.00398 -0.00401 0.39043 D13 1.72535 0.00079 0.00000 0.01116 0.01101 1.73637 D14 -1.32194 0.00200 0.00000 0.04228 0.04207 -1.27987 D15 -0.42204 0.00068 0.00000 0.00872 0.00865 -0.41339 D16 -0.01383 0.00010 0.00000 0.00226 0.00220 -0.01163 D17 -0.04856 -0.00084 0.00000 -0.00821 -0.00825 -0.05681 D18 -3.00677 0.00210 0.00000 0.05032 0.05055 -2.95622 D19 1.85851 -0.00004 0.00000 -0.00355 -0.00358 1.85493 D20 -3.09727 0.00060 0.00000 0.02315 0.02302 -3.07426 D21 0.22770 0.00354 0.00000 0.08168 0.08182 0.30952 D22 -1.19020 0.00139 0.00000 0.02781 0.02769 -1.16252 D23 -2.42509 0.00036 0.00000 0.00930 0.00953 -2.41556 D24 2.17012 -0.00172 0.00000 -0.00266 -0.00269 2.16743 D25 -1.90696 0.00027 0.00000 0.00686 0.00675 -1.90021 D26 1.71188 0.00174 0.00000 0.00807 0.00833 1.72021 D27 0.02391 -0.00034 0.00000 -0.00389 -0.00390 0.02001 D28 2.23001 0.00165 0.00000 0.00563 0.00555 2.23556 D29 -0.23584 -0.00358 0.00000 -0.08442 -0.08462 -0.32046 D30 3.09991 -0.00044 0.00000 -0.02211 -0.02199 3.07792 D31 1.15268 -0.00063 0.00000 -0.01759 -0.01749 1.13518 D32 3.00094 -0.00226 0.00000 -0.05306 -0.05335 2.94759 D33 0.05351 0.00088 0.00000 0.00926 0.00928 0.06279 D34 -1.89373 0.00069 0.00000 0.01377 0.01378 -1.87995 D35 -1.72252 -0.00145 0.00000 -0.00311 -0.00354 -1.72605 D36 -2.20959 -0.00163 0.00000 -0.00454 -0.00425 -2.21384 D37 0.02423 -0.00036 0.00000 -0.00402 -0.00401 0.02022 D38 2.41670 -0.00015 0.00000 -0.00770 -0.00807 2.40863 D39 1.92963 -0.00033 0.00000 -0.00913 -0.00879 1.92084 D40 -2.11974 0.00095 0.00000 -0.00860 -0.00855 -2.12829 D41 -3.10407 0.00084 0.00000 0.00285 0.00310 -3.10098 D42 1.99882 -0.00079 0.00000 0.00055 0.00134 2.00016 D43 3.12772 -0.00069 0.00000 -0.00368 -0.00398 3.12375 D44 -2.00557 0.00044 0.00000 -0.00172 -0.00194 -2.00751 D45 -0.01422 0.00028 0.00000 0.00268 0.00262 -0.01160 D46 -0.51747 0.00222 0.00000 0.01421 0.01427 -0.50320 D47 -0.97383 0.00181 0.00000 0.01502 0.01494 -0.95889 D48 1.09566 0.00173 0.00000 0.03843 0.03834 1.13400 D49 -2.20199 0.00034 0.00000 -0.02292 -0.02291 -2.22491 D50 0.48859 -0.00193 0.00000 -0.01057 -0.01065 0.47794 D51 -0.01466 0.00001 0.00000 0.00096 0.00100 -0.01366 D52 -0.47103 -0.00040 0.00000 0.00178 0.00168 -0.46935 D53 1.59846 -0.00049 0.00000 0.02518 0.02507 1.62354 D54 -1.69919 -0.00187 0.00000 -0.03616 -0.03618 -1.73537 D55 0.96605 -0.00187 0.00000 -0.01473 -0.01469 0.95136 D56 0.46280 0.00007 0.00000 -0.00320 -0.00304 0.45976 D57 0.00643 -0.00034 0.00000 -0.00238 -0.00236 0.00407 D58 2.07592 -0.00043 0.00000 0.02102 0.02103 2.09696 D59 -1.22173 -0.00181 0.00000 -0.04032 -0.04022 -1.26195 D60 2.18571 -0.00010 0.00000 0.02583 0.02577 2.21149 D61 1.68246 0.00184 0.00000 0.03736 0.03743 1.71989 D62 1.22610 0.00143 0.00000 0.03818 0.03810 1.26420 D63 -2.98760 0.00135 0.00000 0.06158 0.06150 -2.92610 D64 -0.00206 -0.00004 0.00000 0.00024 0.00024 -0.00182 D65 -1.10570 -0.00133 0.00000 -0.03699 -0.03697 -1.14266 D66 -1.60895 0.00061 0.00000 -0.02546 -0.02531 -1.63426 D67 -2.06531 0.00020 0.00000 -0.02464 -0.02464 -2.08995 D68 0.00418 0.00011 0.00000 -0.00124 -0.00124 0.00293 D69 2.98971 -0.00127 0.00000 -0.06259 -0.06250 2.92721 Item Value Threshold Converged? Maximum Force 0.017432 0.000450 NO RMS Force 0.003498 0.000300 NO Maximum Displacement 0.080820 0.001800 NO RMS Displacement 0.020320 0.001200 NO Predicted change in Energy=-1.109583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014055 -0.095664 -0.227069 2 1 0 2.100791 -0.253347 -0.200196 3 6 0 0.252007 -0.400481 0.921553 4 1 0 0.767053 -0.785009 1.811926 5 6 0 -1.123951 -0.363142 0.891807 6 1 0 -1.694379 0.165005 0.118375 7 1 0 -1.699962 -0.660828 1.776244 8 6 0 0.407797 0.253565 -1.411967 9 1 0 1.010930 0.425700 -2.310771 10 1 0 -0.634807 0.587877 -1.471533 11 6 0 -1.102096 -1.928582 -0.407669 12 1 0 -2.190765 -1.836904 -0.416736 13 1 0 -0.620786 -2.423002 0.443940 14 6 0 -0.353562 -1.666668 -1.536493 15 1 0 0.702134 -1.960443 -1.557779 16 1 0 -0.825328 -1.361553 -2.473610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098445 0.000000 3 C 1.411724 2.167481 0.000000 4 H 2.166497 2.471874 1.098134 0.000000 5 C 2.427859 3.406389 1.376785 2.144874 0.000000 6 H 2.742790 3.831426 2.180204 3.135170 1.096598 7 H 3.420317 4.303265 2.146733 2.470397 1.096647 8 C 1.376043 2.142797 2.428449 3.406052 2.834423 9 H 2.147940 2.470512 3.421471 4.303711 3.928931 10 H 2.175929 3.131686 2.736814 3.825066 2.594046 11 C 2.805407 3.620490 2.436292 3.118987 2.034630 12 H 3.652227 4.579519 3.133921 3.849948 2.241060 13 H 2.922236 3.539675 2.253990 2.545684 2.167206 14 C 2.460289 3.131615 2.830536 3.639369 2.861699 15 H 2.312030 2.591032 2.963643 3.569421 3.447669 16 H 3.167452 3.867648 3.689368 4.608025 3.523071 6 7 8 9 10 6 H 0.000000 7 H 1.852178 0.000000 8 C 2.601717 3.929816 0.000000 9 H 3.645190 5.023264 1.096015 0.000000 10 H 1.956865 3.638939 1.096511 1.854474 0.000000 11 C 2.238443 2.595018 2.837280 3.691791 2.771775 12 H 2.130817 2.536375 3.480383 4.354032 3.068088 13 H 2.820705 2.458640 3.415609 4.285561 3.568561 14 C 2.809164 3.714665 2.069413 2.615215 2.272948 15 H 3.615286 4.309846 2.238241 2.521116 2.879025 16 H 3.131136 4.395140 2.292659 2.567612 2.200167 11 12 13 14 15 11 C 0.000000 12 H 1.092559 0.000000 13 H 1.096061 1.883908 0.000000 14 C 1.379546 2.158275 2.136718 0.000000 15 H 2.139863 3.112251 2.443554 1.096016 0.000000 16 H 2.160147 2.514181 3.111368 1.092633 1.878977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664931 -1.138290 -0.323573 2 1 0 1.180999 -1.665710 -1.137257 3 6 0 -0.745837 -1.086855 -0.330904 4 1 0 -1.289282 -1.577790 -1.149164 5 6 0 -1.433404 -0.315565 0.578986 6 1 0 -0.989058 0.054315 1.510797 7 1 0 -2.525937 -0.241070 0.520184 8 6 0 1.398893 -0.424085 0.595505 9 1 0 2.493881 -0.424987 0.548085 10 1 0 0.966372 -0.020195 1.518617 11 6 0 -0.636750 1.346517 -0.282725 12 1 0 -1.181074 1.909021 0.479500 13 1 0 -1.186321 0.965810 -1.151277 14 6 0 0.742405 1.320693 -0.302962 15 1 0 1.256628 0.923765 -1.185727 16 1 0 1.332368 1.862346 0.440275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4270633 4.2357481 2.7188178 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6744993881 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.135279865910 A.U. after 14 cycles Convg = 0.2064D-08 -V/T = 1.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002045504 0.016840608 0.018927301 2 1 0.001532876 0.000409354 0.001373012 3 6 0.015650273 0.024384616 0.001689758 4 1 0.001570006 0.000344818 0.001256794 5 6 0.004102496 0.009799521 0.005496628 6 1 -0.001906273 0.011624064 0.004184813 7 1 -0.001557739 -0.001545903 0.000497622 8 6 0.003795833 0.004802052 0.003767918 9 1 0.000191287 -0.000563946 -0.001935217 10 1 0.000221280 0.010645428 0.000112725 11 6 -0.004433657 -0.013280258 -0.010877047 12 1 -0.006232444 -0.010371989 -0.003831263 13 1 -0.004855921 -0.021915251 -0.003413408 14 6 -0.007188822 -0.008728170 -0.002595548 15 1 -0.000145907 -0.015270300 -0.008457634 16 1 -0.002788792 -0.007174644 -0.006196453 ------------------------------------------------------------------- Cartesian Forces: Max 0.024384616 RMS 0.008537262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013723773 RMS 0.002637969 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02691 0.00266 0.00689 0.00834 0.00967 Eigenvalues --- 0.01171 0.01172 0.01494 0.01613 0.01800 Eigenvalues --- 0.02096 0.02375 0.02544 0.02829 0.02861 Eigenvalues --- 0.03232 0.03343 0.03611 0.03883 0.04033 Eigenvalues --- 0.05299 0.05381 0.05730 0.05961 0.07125 Eigenvalues --- 0.08363 0.09334 0.10034 0.22217 0.28007 Eigenvalues --- 0.28979 0.30079 0.31301 0.33923 0.34627 Eigenvalues --- 0.40191 0.40296 0.41322 0.41433 0.49950 Eigenvalues --- 0.50914 0.68051 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 D63 1 0.37091 0.32223 0.23967 -0.22565 -0.18325 D69 D32 R19 A20 D18 1 0.18168 0.15359 0.14214 -0.14149 -0.14074 RFO step: Lambda0=1.961705701D-05 Lambda=-1.91528351D-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)= 0.01707129 RMS(Int)= 0.00016972 Iteration 2 RMS(Cart)= 0.00012821 RMS(Int)= 0.00009535 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07576 0.00149 0.00000 0.00287 0.00287 2.07863 R2 2.66777 -0.00717 0.00000 -0.00352 -0.00355 2.66423 R3 2.60034 0.00167 0.00000 -0.00194 -0.00209 2.59826 R4 4.64927 0.00889 0.00000 0.07741 0.07744 4.72671 R5 4.36910 0.01083 0.00000 0.11891 0.11878 4.48788 R6 2.07517 0.00163 0.00000 0.00308 0.00308 2.07825 R7 2.60175 0.00208 0.00000 -0.00275 -0.00302 2.59872 R8 4.60392 0.01016 0.00000 0.08379 0.08386 4.68778 R9 4.25942 0.01372 0.00000 0.13735 0.13720 4.39663 R10 2.07227 0.00154 0.00000 0.00170 0.00148 2.07375 R11 2.07236 0.00164 0.00000 0.00171 0.00171 2.07408 R12 3.84489 0.00525 0.00000 0.06317 0.06317 3.90807 R13 4.23499 0.00825 0.00000 0.08135 0.08143 4.31642 R14 4.09543 0.00720 0.00000 0.08525 0.08547 4.18090 R15 4.23004 0.00762 0.00000 0.08148 0.08163 4.31167 R16 2.07117 0.00160 0.00000 0.00201 0.00201 2.07318 R17 2.07211 0.00150 0.00000 0.00197 0.00183 2.07394 R18 3.91062 0.00424 0.00000 0.04842 0.04846 3.95908 R19 4.22966 0.00486 0.00000 0.06212 0.06225 4.29191 R20 4.33250 0.00612 0.00000 0.06307 0.06315 4.39565 R21 4.29525 0.00617 0.00000 0.06773 0.06784 4.36309 R22 2.06464 0.00176 0.00000 0.00414 0.00402 2.06866 R23 2.07125 0.00196 0.00000 0.00236 0.00227 2.07352 R24 2.60696 0.00201 0.00000 -0.00191 -0.00188 2.60508 R25 2.07117 0.00175 0.00000 0.00232 0.00224 2.07341 R26 2.06478 0.00161 0.00000 0.00405 0.00398 2.06875 A1 2.07504 -0.00126 0.00000 -0.00635 -0.00634 2.06870 A2 2.08677 0.00008 0.00000 0.00075 0.00082 2.08759 A3 2.06157 0.00020 0.00000 0.00216 0.00222 2.06379 A4 1.60257 0.00075 0.00000 0.01046 0.01045 1.61302 A5 2.11482 0.00107 0.00000 0.00461 0.00449 2.11931 A6 1.56589 0.00086 0.00000 0.00026 0.00024 1.56614 A7 1.79396 0.00039 0.00000 -0.00327 -0.00319 1.79077 A8 2.07388 -0.00129 0.00000 -0.00619 -0.00621 2.06767 A9 2.11302 0.00107 0.00000 0.00540 0.00536 2.11837 A10 1.56234 0.00116 0.00000 0.00038 0.00039 1.56273 A11 1.80325 0.00062 0.00000 -0.00435 -0.00426 1.79899 A12 2.08950 0.00012 0.00000 0.00001 0.00004 2.08953 A13 2.07535 -0.00006 0.00000 0.00011 0.00019 2.07555 A14 1.61002 0.00062 0.00000 0.00937 0.00940 1.61942 A15 2.15097 0.00009 0.00000 -0.00585 -0.00610 2.14487 A16 2.09456 0.00059 0.00000 0.00373 0.00377 2.09833 A17 2.06068 0.00161 0.00000 0.00614 0.00625 2.06693 A18 2.01123 -0.00127 0.00000 -0.00230 -0.00226 2.00897 A19 1.22099 0.00147 0.00000 0.01824 0.01819 1.23918 A20 2.01837 0.00081 0.00000 0.00285 0.00296 2.02134 A21 1.88796 -0.00118 0.00000 -0.01332 -0.01332 1.87464 A22 1.61317 -0.00120 0.00000 -0.00784 -0.00788 1.60529 A23 1.60141 -0.00113 0.00000 -0.01316 -0.01312 1.58829 A24 0.88254 -0.00127 0.00000 -0.02113 -0.02084 0.86170 A25 2.09851 0.00055 0.00000 0.00288 0.00292 2.10143 A26 2.14489 0.00024 0.00000 -0.00320 -0.00342 2.14148 A27 2.04532 0.00172 0.00000 0.01096 0.01101 2.05633 A28 2.01619 -0.00132 0.00000 -0.00417 -0.00420 2.01199 A29 1.87428 -0.00084 0.00000 -0.01300 -0.01300 1.86127 A30 1.60037 -0.00083 0.00000 -0.01375 -0.01376 1.58661 A31 1.59768 -0.00091 0.00000 -0.00778 -0.00781 1.58987 A32 2.00764 0.00075 0.00000 0.00538 0.00540 2.01304 A33 1.24318 0.00090 0.00000 0.01404 0.01402 1.25720 A34 0.85492 -0.00071 0.00000 -0.01495 -0.01482 0.84010 A35 0.96698 -0.00132 0.00000 -0.02164 -0.02139 0.94559 A36 2.10101 0.00062 0.00000 -0.00004 0.00008 2.10109 A37 1.59658 -0.00167 0.00000 -0.00279 -0.00282 1.59376 A38 1.96314 -0.00161 0.00000 -0.00714 -0.00717 1.95598 A39 1.22368 0.00172 0.00000 0.01803 0.01795 1.24163 A40 1.93424 0.00039 0.00000 0.00498 0.00507 1.93931 A41 1.72976 -0.00043 0.00000 -0.00029 -0.00037 1.72939 A42 2.07358 -0.00129 0.00000 -0.01343 -0.01367 2.05990 A43 2.11524 0.00130 0.00000 0.00132 0.00129 2.11653 A44 2.07503 -0.00031 0.00000 0.00682 0.00677 2.08180 A45 0.95231 -0.00101 0.00000 -0.01784 -0.01766 0.93465 A46 1.55815 -0.00035 0.00000 0.00221 0.00224 1.56039 A47 2.11551 0.00008 0.00000 -0.00142 -0.00136 2.11415 A48 1.90346 -0.00001 0.00000 0.00117 0.00110 1.90456 A49 1.66875 0.00093 0.00000 0.00780 0.00776 1.67651 A50 1.96666 -0.00017 0.00000 0.00169 0.00169 1.96835 A51 1.25991 0.00086 0.00000 0.01193 0.01187 1.27179 A52 2.08018 -0.00038 0.00000 0.00511 0.00503 2.08520 A53 2.11827 0.00111 0.00000 0.00093 0.00088 2.11915 A54 2.06471 -0.00102 0.00000 -0.01109 -0.01125 2.05347 D1 0.00240 0.00003 0.00000 -0.00069 -0.00069 0.00171 D2 -3.01384 0.00099 0.00000 0.00652 0.00660 -3.00724 D3 -2.14735 -0.00020 0.00000 0.00109 0.00098 -2.14637 D4 -1.74559 -0.00065 0.00000 -0.00713 -0.00721 -1.75281 D5 3.02066 -0.00102 0.00000 -0.00995 -0.01001 3.01066 D6 0.00442 -0.00006 0.00000 -0.00274 -0.00271 0.00171 D7 0.87091 -0.00126 0.00000 -0.00817 -0.00833 0.86258 D8 1.27267 -0.00170 0.00000 -0.01638 -0.01653 1.25614 D9 2.13842 0.00040 0.00000 -0.00014 -0.00006 2.13836 D10 -0.87782 0.00135 0.00000 0.00708 0.00723 -0.87059 D11 -0.01133 0.00016 0.00000 0.00165 0.00161 -0.00972 D12 0.39043 -0.00028 0.00000 -0.00657 -0.00658 0.38385 D13 1.73637 0.00076 0.00000 0.00772 0.00775 1.74412 D14 -1.27987 0.00171 0.00000 0.01494 0.01505 -1.26483 D15 -0.41339 0.00052 0.00000 0.00951 0.00943 -0.40396 D16 -0.01163 0.00008 0.00000 0.00129 0.00123 -0.01039 D17 -0.05681 -0.00064 0.00000 0.00390 0.00382 -0.05299 D18 -2.95622 0.00219 0.00000 0.02711 0.02701 -2.92920 D19 1.85493 -0.00010 0.00000 0.00410 0.00407 1.85900 D20 -3.07426 0.00051 0.00000 0.01371 0.01373 -3.06053 D21 0.30952 0.00334 0.00000 0.03692 0.03692 0.34644 D22 -1.16252 0.00105 0.00000 0.01391 0.01398 -1.14854 D23 -2.41556 0.00037 0.00000 0.00075 0.00080 -2.41476 D24 2.16743 -0.00113 0.00000 -0.00915 -0.00912 2.15830 D25 -1.90021 0.00003 0.00000 -0.00696 -0.00695 -1.90716 D26 1.72021 0.00125 0.00000 0.00737 0.00740 1.72761 D27 0.02001 -0.00025 0.00000 -0.00253 -0.00252 0.01749 D28 2.23556 0.00091 0.00000 -0.00034 -0.00035 2.23521 D29 -0.32046 -0.00339 0.00000 -0.03389 -0.03388 -0.35434 D30 3.07792 -0.00039 0.00000 -0.01250 -0.01255 3.06537 D31 1.13518 -0.00051 0.00000 -0.00955 -0.00967 1.12551 D32 2.94759 -0.00233 0.00000 -0.02618 -0.02606 2.92153 D33 0.06279 0.00067 0.00000 -0.00479 -0.00473 0.05806 D34 -1.87995 0.00055 0.00000 -0.00184 -0.00185 -1.88180 D35 -1.72605 -0.00102 0.00000 -0.00625 -0.00630 -1.73236 D36 -2.21384 -0.00093 0.00000 -0.00210 -0.00209 -2.21593 D37 0.02022 -0.00026 0.00000 -0.00259 -0.00257 0.01764 D38 2.40863 -0.00022 0.00000 0.00086 0.00079 2.40942 D39 1.92084 -0.00012 0.00000 0.00501 0.00500 1.92584 D40 -2.12829 0.00054 0.00000 0.00452 0.00452 -2.12377 D41 -3.10098 0.00073 0.00000 0.00375 0.00379 -3.09719 D42 2.00016 -0.00066 0.00000 -0.01258 -0.01261 1.98755 D43 3.12375 -0.00070 0.00000 -0.00576 -0.00584 3.11791 D44 -2.00751 0.00046 0.00000 0.01047 0.01053 -1.99698 D45 -0.01160 0.00020 0.00000 0.00169 0.00166 -0.00994 D46 -0.50320 0.00149 0.00000 0.01519 0.01503 -0.48816 D47 -0.95889 0.00135 0.00000 0.02007 0.01987 -0.93902 D48 1.13400 0.00163 0.00000 0.02983 0.02969 1.16369 D49 -2.22491 -0.00013 0.00000 0.00140 0.00128 -2.22362 D50 0.47794 -0.00124 0.00000 -0.01238 -0.01225 0.46569 D51 -0.01366 0.00004 0.00000 0.00111 0.00112 -0.01253 D52 -0.46935 -0.00010 0.00000 0.00599 0.00596 -0.46339 D53 1.62354 0.00018 0.00000 0.01575 0.01579 1.63932 D54 -1.73537 -0.00157 0.00000 -0.01268 -0.01263 -1.74799 D55 0.95136 -0.00140 0.00000 -0.02076 -0.02055 0.93080 D56 0.45976 -0.00011 0.00000 -0.00726 -0.00718 0.45258 D57 0.00407 -0.00025 0.00000 -0.00238 -0.00234 0.00172 D58 2.09696 0.00003 0.00000 0.00737 0.00748 2.10444 D59 -1.26195 -0.00173 0.00000 -0.02106 -0.02093 -1.28288 D60 2.21149 0.00033 0.00000 0.00012 0.00019 2.21168 D61 1.71989 0.00162 0.00000 0.01362 0.01357 1.73346 D62 1.26420 0.00148 0.00000 0.01850 0.01840 1.28260 D63 -2.92610 0.00176 0.00000 0.02825 0.02823 -2.89787 D64 -0.00182 0.00000 0.00000 -0.00018 -0.00018 -0.00200 D65 -1.14266 -0.00141 0.00000 -0.03020 -0.03008 -1.17275 D66 -1.63426 -0.00013 0.00000 -0.01670 -0.01671 -1.65097 D67 -2.08995 -0.00026 0.00000 -0.01182 -0.01188 -2.10183 D68 0.00293 0.00001 0.00000 -0.00207 -0.00205 0.00089 D69 2.92721 -0.00174 0.00000 -0.03050 -0.03046 2.89676 Item Value Threshold Converged? Maximum Force 0.013724 0.000450 NO RMS Force 0.002638 0.000300 NO Maximum Displacement 0.077475 0.001800 NO RMS Displacement 0.017095 0.001200 NO Predicted change in Energy=-8.189016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017587 -0.073206 -0.217728 2 1 0 2.106052 -0.227794 -0.182053 3 6 0 0.256359 -0.377387 0.929301 4 1 0 0.778630 -0.756974 1.819595 5 6 0 -1.118407 -0.356527 0.902463 6 1 0 -1.691403 0.187419 0.140860 7 1 0 -1.693005 -0.665530 1.785060 8 6 0 0.417238 0.258605 -1.409339 9 1 0 1.022368 0.418059 -2.310434 10 1 0 -0.619643 0.612666 -1.472429 11 6 0 -1.111535 -1.947011 -0.419350 12 1 0 -2.202931 -1.862745 -0.428878 13 1 0 -0.641749 -2.464001 0.426822 14 6 0 -0.363448 -1.680736 -1.546234 15 1 0 0.688767 -1.989732 -1.581139 16 1 0 -0.835750 -1.378585 -2.486492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099966 0.000000 3 C 1.409848 2.163065 0.000000 4 H 2.162250 2.459405 1.099763 0.000000 5 C 2.428491 3.404391 1.375185 2.144817 0.000000 6 H 2.745021 3.833711 2.175872 3.132267 1.097379 7 H 3.421889 4.300463 2.148341 2.473568 1.097554 8 C 1.374938 2.143573 2.428910 3.404118 2.842713 9 H 2.149600 2.474167 3.422775 4.300843 3.937716 10 H 2.173756 3.130632 2.741512 3.829948 2.613085 11 C 2.843406 3.655801 2.480667 3.162560 2.068061 12 H 3.690362 4.615336 3.177900 3.894621 2.284153 13 H 2.980728 3.594684 2.326594 2.621304 2.212438 14 C 2.501267 3.173398 2.865511 3.672395 2.884373 15 H 2.374886 2.659053 3.014788 3.618392 3.478723 16 H 3.207204 3.910109 3.723270 4.640583 3.550987 6 7 8 9 10 6 H 0.000000 7 H 1.852274 0.000000 8 C 2.618120 3.938444 0.000000 9 H 3.664231 5.031947 1.097078 0.000000 10 H 1.982979 3.660209 1.097480 1.853732 0.000000 11 C 2.281638 2.615287 2.860413 3.704497 2.811206 12 H 2.188478 2.568048 3.510943 4.375486 3.118247 13 H 2.865933 2.486855 3.450438 4.309075 3.615732 14 C 2.846007 3.727719 2.095055 2.628579 2.308848 15 H 3.656567 4.331010 2.271181 2.537838 2.914830 16 H 3.176080 4.414690 2.326075 2.590662 2.245018 11 12 13 14 15 11 C 0.000000 12 H 1.094686 0.000000 13 H 1.097262 1.879101 0.000000 14 C 1.378551 2.159933 2.141005 0.000000 15 H 2.143051 3.115406 2.455017 1.097203 0.000000 16 H 2.161537 2.517414 3.114990 1.094737 1.875451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648590 -1.161716 -0.326758 2 1 0 1.152261 -1.693207 -1.147586 3 6 0 -0.759527 -1.092222 -0.333503 4 1 0 -1.304207 -1.573573 -1.158793 5 6 0 -1.442308 -0.314399 0.572001 6 1 0 -1.002027 0.023678 1.518626 7 1 0 -2.533538 -0.217606 0.505129 8 6 0 1.396810 -0.456629 0.586189 9 1 0 2.492384 -0.462605 0.529075 10 1 0 0.978583 -0.072977 1.525529 11 6 0 -0.617594 1.383634 -0.272633 12 1 0 -1.157327 1.950517 0.492658 13 1 0 -1.177095 1.044642 -1.153557 14 6 0 0.760054 1.336794 -0.289841 15 1 0 1.276381 0.962715 -1.182772 16 1 0 1.358430 1.865647 0.458964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3113277 4.2305728 2.6657701 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1035966948 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.126729791013 A.U. after 13 cycles Convg = 0.6274D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002364480 0.013771092 0.010122915 2 1 0.000817829 0.000447013 0.000923113 3 6 0.008522929 0.017647858 0.003739221 4 1 0.000927018 0.000389451 0.000718986 5 6 0.005180504 0.010918451 0.006807996 6 1 -0.001492682 0.007822074 0.003008462 7 1 -0.000911605 -0.001615635 -0.000193247 8 6 0.005185209 0.006863082 0.005122978 9 1 -0.000064752 -0.001000074 -0.001165149 10 1 0.000343844 0.007221599 -0.000109530 11 6 -0.001762457 -0.012414759 -0.013293177 12 1 -0.003897856 -0.007241786 -0.002828678 13 1 -0.003982705 -0.016032293 -0.003094713 14 6 -0.008676271 -0.010437584 0.000550852 15 1 -0.000686137 -0.011267357 -0.006454903 16 1 -0.001867350 -0.005071133 -0.003855126 ------------------------------------------------------------------- Cartesian Forces: Max 0.017647858 RMS 0.006788433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010212633 RMS 0.002002806 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03204 0.00266 0.00690 0.00833 0.00968 Eigenvalues --- 0.01172 0.01204 0.01499 0.01627 0.01862 Eigenvalues --- 0.01952 0.02272 0.02533 0.02846 0.02880 Eigenvalues --- 0.03031 0.03298 0.03356 0.03873 0.04010 Eigenvalues --- 0.05292 0.05368 0.05721 0.05945 0.07085 Eigenvalues --- 0.08270 0.09302 0.10001 0.22222 0.27952 Eigenvalues --- 0.28944 0.30009 0.31251 0.33901 0.34597 Eigenvalues --- 0.40174 0.40286 0.41319 0.41430 0.49802 Eigenvalues --- 0.50755 0.67815 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 R14 1 0.39861 0.34603 0.21106 -0.19688 0.17836 R19 D63 D69 R13 R20 1 0.17212 -0.16149 0.15985 0.15950 0.15656 RFO step: Lambda0=1.657666928D-03 Lambda=-1.40221455D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.02142166 RMS(Int)= 0.00046430 Iteration 2 RMS(Cart)= 0.00036830 RMS(Int)= 0.00025362 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07863 0.00078 0.00000 0.00184 0.00184 2.08048 R2 2.66423 -0.00323 0.00000 -0.02068 -0.02062 2.64361 R3 2.59826 -0.00073 0.00000 0.00711 0.00733 2.60559 R4 4.72671 0.00692 0.00000 0.08039 0.08023 4.80694 R5 4.48788 0.00805 0.00000 0.13110 0.13117 4.61906 R6 2.07825 0.00089 0.00000 0.00184 0.00184 2.08009 R7 2.59872 -0.00021 0.00000 0.00801 0.00821 2.60694 R8 4.68778 0.00796 0.00000 0.09224 0.09216 4.77994 R9 4.39663 0.01021 0.00000 0.16687 0.16680 4.56342 R10 2.07375 0.00107 0.00000 0.00300 0.00316 2.07691 R11 2.07408 0.00078 0.00000 0.00222 0.00222 2.07629 R12 3.90807 0.00531 0.00000 -0.01533 -0.01545 3.89262 R13 4.31642 0.00667 0.00000 0.06177 0.06189 4.37831 R14 4.18090 0.00580 0.00000 0.04709 0.04721 4.22811 R15 4.31167 0.00585 0.00000 0.04792 0.04777 4.35945 R16 2.07318 0.00078 0.00000 0.00205 0.00205 2.07522 R17 2.07394 0.00102 0.00000 0.00258 0.00271 2.07664 R18 3.95908 0.00451 0.00000 -0.01330 -0.01340 3.94568 R19 4.29191 0.00401 0.00000 0.02385 0.02387 4.31578 R20 4.39565 0.00508 0.00000 0.04032 0.04045 4.43609 R21 4.36309 0.00474 0.00000 0.03666 0.03654 4.39963 R22 2.06866 0.00048 0.00000 0.00200 0.00196 2.07062 R23 2.07352 0.00107 0.00000 0.00167 0.00168 2.07521 R24 2.60508 -0.00226 0.00000 0.00668 0.00663 2.61171 R25 2.07341 0.00098 0.00000 0.00171 0.00163 2.07504 R26 2.06875 0.00037 0.00000 0.00195 0.00191 2.07066 A1 2.06870 -0.00062 0.00000 0.00282 0.00287 2.07156 A2 2.08759 0.00005 0.00000 -0.00169 -0.00141 2.08618 A3 2.06379 0.00023 0.00000 0.00685 0.00676 2.07055 A4 1.61302 0.00072 0.00000 0.01593 0.01580 1.62882 A5 2.11931 0.00048 0.00000 -0.00461 -0.00533 2.11398 A6 1.56614 -0.00001 0.00000 -0.00147 -0.00157 1.56457 A7 1.79077 -0.00031 0.00000 -0.00865 -0.00865 1.78212 A8 2.06767 -0.00065 0.00000 0.00290 0.00290 2.07057 A9 2.11837 0.00050 0.00000 -0.00434 -0.00488 2.11350 A10 1.56273 0.00024 0.00000 0.00763 0.00758 1.57031 A11 1.79899 -0.00014 0.00000 -0.00215 -0.00221 1.79678 A12 2.08953 0.00007 0.00000 -0.00210 -0.00197 2.08757 A13 2.07555 0.00002 0.00000 0.00030 0.00018 2.07572 A14 1.61942 0.00063 0.00000 0.01099 0.01091 1.63033 A15 2.14487 0.00033 0.00000 0.00025 -0.00085 2.14402 A16 2.09833 0.00032 0.00000 -0.00378 -0.00373 2.09460 A17 2.06693 0.00100 0.00000 0.04032 0.04038 2.10731 A18 2.00897 -0.00094 0.00000 -0.00923 -0.00958 1.99939 A19 1.23918 0.00062 0.00000 0.03238 0.03209 1.27127 A20 2.02134 -0.00016 0.00000 0.02749 0.02726 2.04860 A21 1.87464 -0.00106 0.00000 -0.03296 -0.03322 1.84143 A22 1.60529 -0.00089 0.00000 -0.02770 -0.02754 1.57774 A23 1.58829 -0.00093 0.00000 -0.03328 -0.03334 1.55495 A24 0.86170 -0.00132 0.00000 -0.01244 -0.01265 0.84905 A25 2.10143 0.00024 0.00000 -0.00326 -0.00322 2.09821 A26 2.14148 0.00040 0.00000 0.00037 -0.00050 2.14098 A27 2.05633 0.00112 0.00000 0.03640 0.03644 2.09277 A28 2.01199 -0.00092 0.00000 -0.00854 -0.00892 2.00307 A29 1.86127 -0.00075 0.00000 -0.02232 -0.02245 1.83882 A30 1.58661 -0.00071 0.00000 -0.02409 -0.02421 1.56239 A31 1.58987 -0.00061 0.00000 -0.01797 -0.01793 1.57194 A32 2.01304 -0.00015 0.00000 0.02277 0.02262 2.03566 A33 1.25720 0.00024 0.00000 0.02320 0.02304 1.28024 A34 0.84010 -0.00090 0.00000 -0.00749 -0.00769 0.83241 A35 0.94559 -0.00134 0.00000 -0.01424 -0.01424 0.93135 A36 2.10109 -0.00022 0.00000 0.02872 0.02875 2.12984 A37 1.59376 -0.00063 0.00000 -0.01230 -0.01222 1.58154 A38 1.95598 -0.00098 0.00000 -0.01568 -0.01608 1.93989 A39 1.24163 0.00102 0.00000 0.03851 0.03842 1.28004 A40 1.93931 -0.00012 0.00000 0.02604 0.02604 1.96535 A41 1.72939 -0.00006 0.00000 -0.00847 -0.00824 1.72115 A42 2.05990 -0.00112 0.00000 -0.00489 -0.00615 2.05376 A43 2.11653 0.00092 0.00000 -0.00533 -0.00557 2.11097 A44 2.08180 0.00003 0.00000 -0.00321 -0.00352 2.07828 A45 0.93465 -0.00117 0.00000 -0.01155 -0.01156 0.92309 A46 1.56039 0.00041 0.00000 0.00622 0.00629 1.56667 A47 2.11415 -0.00064 0.00000 0.01817 0.01816 2.13231 A48 1.90456 0.00022 0.00000 0.00756 0.00729 1.91185 A49 1.67651 0.00094 0.00000 0.01274 0.01298 1.68949 A50 1.96835 -0.00056 0.00000 0.01450 0.01443 1.98279 A51 1.27179 0.00044 0.00000 0.02496 0.02494 1.29673 A52 2.08520 0.00004 0.00000 -0.00255 -0.00308 2.08213 A53 2.11915 0.00071 0.00000 -0.00473 -0.00513 2.11402 A54 2.05347 -0.00094 0.00000 -0.00584 -0.00660 2.04686 D1 0.00171 0.00002 0.00000 0.00041 0.00041 0.00212 D2 -3.00724 0.00079 0.00000 0.03129 0.03120 -2.97604 D3 -2.14637 0.00007 0.00000 -0.00584 -0.00573 -2.15210 D4 -1.75281 -0.00042 0.00000 -0.01232 -0.01221 -1.76502 D5 3.01066 -0.00081 0.00000 -0.02992 -0.02983 2.98083 D6 0.00171 -0.00005 0.00000 0.00095 0.00095 0.00266 D7 0.86258 -0.00076 0.00000 -0.03617 -0.03597 0.82660 D8 1.25614 -0.00126 0.00000 -0.04266 -0.04246 1.21368 D9 2.13836 0.00007 0.00000 0.00857 0.00843 2.14679 D10 -0.87059 0.00084 0.00000 0.03944 0.03921 -0.83137 D11 -0.00972 0.00012 0.00000 0.00232 0.00229 -0.00743 D12 0.38385 -0.00038 0.00000 -0.00417 -0.00420 0.37965 D13 1.74412 0.00049 0.00000 0.01505 0.01489 1.75901 D14 -1.26483 0.00126 0.00000 0.04592 0.04567 -1.21916 D15 -0.40396 0.00054 0.00000 0.00880 0.00875 -0.39521 D16 -0.01039 0.00004 0.00000 0.00231 0.00226 -0.00813 D17 -0.05299 -0.00011 0.00000 -0.00101 -0.00101 -0.05400 D18 -2.92920 0.00130 0.00000 0.05287 0.05308 -2.87613 D19 1.85900 0.00013 0.00000 0.00099 0.00103 1.86003 D20 -3.06053 0.00078 0.00000 0.02932 0.02916 -3.03136 D21 0.34644 0.00220 0.00000 0.08320 0.08325 0.42969 D22 -1.14854 0.00102 0.00000 0.03132 0.03121 -1.11733 D23 -2.41476 0.00017 0.00000 0.01343 0.01369 -2.40107 D24 2.15830 -0.00084 0.00000 0.00086 0.00083 2.15913 D25 -1.90716 0.00007 0.00000 0.00767 0.00754 -1.89962 D26 1.72761 0.00083 0.00000 0.00870 0.00898 1.73659 D27 0.01749 -0.00017 0.00000 -0.00387 -0.00389 0.01360 D28 2.23521 0.00074 0.00000 0.00294 0.00283 2.23804 D29 -0.35434 -0.00216 0.00000 -0.08659 -0.08674 -0.44108 D30 3.06537 -0.00075 0.00000 -0.02913 -0.02898 3.03639 D31 1.12551 -0.00060 0.00000 -0.02064 -0.02053 1.10498 D32 2.92153 -0.00133 0.00000 -0.05571 -0.05602 2.86551 D33 0.05806 0.00008 0.00000 0.00176 0.00174 0.05980 D34 -1.88180 0.00023 0.00000 0.01024 0.01019 -1.87161 D35 -1.73236 -0.00071 0.00000 -0.00397 -0.00442 -1.73677 D36 -2.21593 -0.00074 0.00000 -0.00186 -0.00153 -2.21746 D37 0.01764 -0.00017 0.00000 -0.00396 -0.00396 0.01368 D38 2.40942 -0.00009 0.00000 -0.01250 -0.01291 2.39650 D39 1.92584 -0.00012 0.00000 -0.01040 -0.01002 1.91582 D40 -2.12377 0.00044 0.00000 -0.01249 -0.01246 -2.13623 D41 -3.09719 0.00048 0.00000 0.00607 0.00639 -3.09080 D42 1.98755 -0.00036 0.00000 0.00355 0.00442 1.99197 D43 3.11791 -0.00044 0.00000 -0.00763 -0.00800 3.10991 D44 -1.99698 0.00026 0.00000 -0.00142 -0.00168 -1.99865 D45 -0.00994 0.00012 0.00000 0.00248 0.00242 -0.00752 D46 -0.48816 0.00141 0.00000 0.01463 0.01476 -0.47341 D47 -0.93902 0.00134 0.00000 0.01444 0.01440 -0.92462 D48 1.16369 0.00134 0.00000 0.04035 0.04030 1.20399 D49 -2.22362 0.00030 0.00000 -0.02290 -0.02283 -2.24646 D50 0.46569 -0.00123 0.00000 -0.01065 -0.01080 0.45489 D51 -0.01253 0.00005 0.00000 0.00150 0.00154 -0.01099 D52 -0.46339 -0.00002 0.00000 0.00131 0.00119 -0.46221 D53 1.63932 -0.00001 0.00000 0.02722 0.02708 1.66640 D54 -1.74799 -0.00105 0.00000 -0.03603 -0.03605 -1.78404 D55 0.93080 -0.00135 0.00000 -0.01348 -0.01350 0.91731 D56 0.45258 -0.00006 0.00000 -0.00132 -0.00116 0.45142 D57 0.00172 -0.00013 0.00000 -0.00152 -0.00151 0.00021 D58 2.10444 -0.00013 0.00000 0.02439 0.02438 2.12882 D59 -1.28288 -0.00117 0.00000 -0.03886 -0.03875 -1.32163 D60 2.21168 -0.00020 0.00000 0.02669 0.02660 2.23828 D61 1.73346 0.00108 0.00000 0.03885 0.03894 1.77240 D62 1.28260 0.00101 0.00000 0.03866 0.03858 1.32118 D63 -2.89787 0.00102 0.00000 0.06456 0.06448 -2.83339 D64 -0.00200 -0.00002 0.00000 0.00132 0.00135 -0.00065 D65 -1.17275 -0.00117 0.00000 -0.03825 -0.03826 -1.21101 D66 -1.65097 0.00012 0.00000 -0.02609 -0.02593 -1.67690 D67 -2.10183 0.00005 0.00000 -0.02628 -0.02628 -2.12811 D68 0.00089 0.00005 0.00000 -0.00037 -0.00039 0.00050 D69 2.89676 -0.00099 0.00000 -0.06362 -0.06352 2.83324 Item Value Threshold Converged? Maximum Force 0.010213 0.000450 NO RMS Force 0.002003 0.000300 NO Maximum Displacement 0.076050 0.001800 NO RMS Displacement 0.021468 0.001200 NO Predicted change in Energy=-5.951075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029595 -0.041842 -0.198465 2 1 0 2.120035 -0.189215 -0.162538 3 6 0 0.273160 -0.344252 0.938802 4 1 0 0.793093 -0.718087 1.834087 5 6 0 -1.105441 -0.365221 0.892661 6 1 0 -1.686109 0.211171 0.158827 7 1 0 -1.679544 -0.700645 1.767361 8 6 0 0.422318 0.248200 -1.401889 9 1 0 1.027593 0.381633 -2.308419 10 1 0 -0.601700 0.641061 -1.470093 11 6 0 -1.128645 -1.950645 -0.422263 12 1 0 -2.222497 -1.891168 -0.445885 13 1 0 -0.665763 -2.504245 0.405509 14 6 0 -0.377339 -1.674944 -1.549034 15 1 0 0.665934 -2.014310 -1.595506 16 1 0 -0.855558 -1.390970 -2.493133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100940 0.000000 3 C 1.398936 2.155906 0.000000 4 H 2.155112 2.454993 1.100735 0.000000 5 C 2.419402 3.398252 1.379533 2.148308 0.000000 6 H 2.750767 3.840614 2.180732 3.133122 1.099051 7 H 3.411440 4.292186 2.150948 2.473598 1.098728 8 C 1.378818 2.146990 2.419108 3.397459 2.824056 9 H 2.152032 2.474693 3.411821 4.292403 3.918486 10 H 2.178191 3.131597 2.745724 3.835405 2.617052 11 C 2.889916 3.704593 2.529438 3.209890 2.059887 12 H 3.749310 4.672741 3.246323 3.958305 2.316902 13 H 3.049992 3.666429 2.414859 2.712831 2.237422 14 C 2.543722 3.219726 2.895379 3.705536 2.864853 15 H 2.444301 2.738390 3.060406 3.668579 3.471058 16 H 3.261817 3.966112 3.761357 4.679280 3.546577 6 7 8 9 10 6 H 0.000000 7 H 1.849008 0.000000 8 C 2.623485 3.919474 0.000000 9 H 3.671585 5.011176 1.098161 0.000000 10 H 2.003529 3.666473 1.098911 1.850591 0.000000 11 C 2.306920 2.580783 2.863577 3.694112 2.844742 12 H 2.252381 2.571109 3.533538 4.381522 3.176188 13 H 2.911261 2.476966 3.467934 4.308265 3.662641 14 C 2.861310 3.693706 2.087963 2.603845 2.328186 15 H 3.682738 4.305328 2.283810 2.525785 2.945101 16 H 3.207735 4.394008 2.347480 2.592778 2.289150 11 12 13 14 15 11 C 0.000000 12 H 1.095723 0.000000 13 H 1.098153 1.877274 0.000000 14 C 1.382057 2.160624 2.142701 0.000000 15 H 2.145009 3.111242 2.453062 1.098066 0.000000 16 H 2.162479 2.511960 3.110873 1.095746 1.873293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720621 -1.149591 -0.315472 2 1 0 1.258982 -1.655836 -1.131531 3 6 0 -0.678147 -1.171007 -0.318879 4 1 0 -1.195687 -1.695338 -1.136709 5 6 0 -1.404694 -0.396637 0.561796 6 1 0 -1.004980 -0.058877 1.528264 7 1 0 -2.499354 -0.350761 0.479228 8 6 0 1.419063 -0.356386 0.570048 9 1 0 2.511169 -0.271002 0.492775 10 1 0 0.998289 -0.026610 1.530153 11 6 0 -0.715746 1.357667 -0.269408 12 1 0 -1.285597 1.915820 0.481820 13 1 0 -1.250730 1.016779 -1.165805 14 6 0 0.665767 1.393354 -0.284670 15 1 0 1.201354 1.081300 -1.191046 16 1 0 1.225367 1.980126 0.452354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2888949 4.2182092 2.6334173 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8083331419 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.120477509976 A.U. after 14 cycles Convg = 0.6732D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004339727 0.009300902 0.006849311 2 1 0.000507097 0.001098115 0.000659663 3 6 0.006759540 0.011155625 0.004973035 4 1 0.000406290 0.000976131 0.000733484 5 6 -0.000336445 0.003860985 0.002115869 6 1 -0.000225304 0.005926897 0.002661881 7 1 -0.000338335 -0.001042406 -0.000129364 8 6 0.000520219 0.001541171 -0.000229884 9 1 0.000005955 -0.000870387 -0.000567473 10 1 0.000898308 0.005566261 0.000487437 11 6 -0.002059518 -0.004142802 -0.002392226 12 1 -0.002863414 -0.005539360 -0.002193978 13 1 -0.003432627 -0.012766876 -0.002756347 14 6 -0.001720873 -0.001714315 -0.001997408 15 1 -0.000892202 -0.009309365 -0.005321161 16 1 -0.001568418 -0.004040575 -0.002892839 ------------------------------------------------------------------- Cartesian Forces: Max 0.012766876 RMS 0.004221672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007279021 RMS 0.001355065 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03613 0.00266 0.00685 0.00831 0.00969 Eigenvalues --- 0.01115 0.01170 0.01485 0.01570 0.01728 Eigenvalues --- 0.02023 0.02285 0.02525 0.02775 0.02851 Eigenvalues --- 0.03095 0.03282 0.03357 0.03857 0.03985 Eigenvalues --- 0.05273 0.05353 0.05702 0.05919 0.06984 Eigenvalues --- 0.08093 0.09213 0.09957 0.22198 0.27826 Eigenvalues --- 0.28867 0.29862 0.31161 0.33793 0.34481 Eigenvalues --- 0.40133 0.40264 0.41309 0.41420 0.49380 Eigenvalues --- 0.50392 0.67512 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 D63 1 0.38728 0.34302 0.22333 -0.21132 -0.17474 D69 R19 R14 D32 R20 1 0.17447 0.15239 0.15081 0.14974 0.14449 RFO step: Lambda0=2.144324473D-06 Lambda=-9.07692361D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.01859516 RMS(Int)= 0.00022966 Iteration 2 RMS(Cart)= 0.00018696 RMS(Int)= 0.00010088 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08048 0.00038 0.00000 0.00037 0.00037 2.08084 R2 2.64361 0.00106 0.00000 0.01762 0.01764 2.66124 R3 2.60559 0.00170 0.00000 -0.00033 -0.00041 2.60518 R4 4.80694 0.00444 0.00000 0.07509 0.07508 4.88202 R5 4.61906 0.00601 0.00000 0.13827 0.13814 4.75720 R6 2.08009 0.00046 0.00000 0.00059 0.00059 2.08067 R7 2.60694 0.00189 0.00000 -0.00133 -0.00153 2.60541 R8 4.77994 0.00498 0.00000 0.07746 0.07755 4.85749 R9 4.56342 0.00728 0.00000 0.14762 0.14748 4.71091 R10 2.07691 0.00031 0.00000 0.00013 -0.00007 2.07684 R11 2.07629 0.00039 0.00000 0.00017 0.00017 2.07647 R12 3.89262 0.00225 0.00000 0.04990 0.04988 3.94250 R13 4.37831 0.00366 0.00000 0.06419 0.06428 4.44259 R14 4.22811 0.00386 0.00000 0.09097 0.09103 4.31914 R15 4.35945 0.00362 0.00000 0.07171 0.07191 4.43136 R16 2.07522 0.00037 0.00000 0.00064 0.00064 2.07586 R17 2.07664 0.00030 0.00000 0.00075 0.00066 2.07730 R18 3.94568 0.00164 0.00000 0.03013 0.03009 3.97577 R19 4.31578 0.00262 0.00000 0.06514 0.06519 4.38096 R20 4.43609 0.00264 0.00000 0.04890 0.04900 4.48509 R21 4.39963 0.00290 0.00000 0.05583 0.05596 4.45560 R22 2.07062 0.00092 0.00000 0.00355 0.00345 2.07406 R23 2.07521 0.00087 0.00000 0.00111 0.00112 2.07633 R24 2.61171 0.00284 0.00000 -0.00119 -0.00120 2.61051 R25 2.07504 0.00077 0.00000 0.00090 0.00091 2.07595 R26 2.07066 0.00082 0.00000 0.00310 0.00303 2.07369 A1 2.07156 -0.00039 0.00000 -0.00547 -0.00545 2.06611 A2 2.08618 0.00006 0.00000 0.00385 0.00401 2.09019 A3 2.07055 0.00027 0.00000 0.01094 0.01099 2.08154 A4 1.62882 0.00057 0.00000 0.01967 0.01970 1.64852 A5 2.11398 0.00023 0.00000 0.00065 0.00045 2.11442 A6 1.56457 0.00018 0.00000 -0.00057 -0.00055 1.56402 A7 1.78212 -0.00001 0.00000 -0.00453 -0.00445 1.77767 A8 2.07057 -0.00035 0.00000 -0.00497 -0.00494 2.06562 A9 2.11350 0.00020 0.00000 0.00109 0.00097 2.11447 A10 1.57031 0.00020 0.00000 -0.00323 -0.00320 1.56711 A11 1.79678 -0.00002 0.00000 -0.00841 -0.00829 1.78848 A12 2.08757 0.00006 0.00000 0.00332 0.00340 2.09096 A13 2.07572 0.00018 0.00000 0.00927 0.00932 2.08504 A14 1.63033 0.00053 0.00000 0.01838 0.01845 1.64878 A15 2.14402 -0.00052 0.00000 -0.01222 -0.01248 2.13154 A16 2.09460 0.00021 0.00000 0.00280 0.00284 2.09744 A17 2.10731 0.00074 0.00000 0.01017 0.01027 2.11758 A18 1.99939 -0.00011 0.00000 0.00289 0.00289 2.00228 A19 1.27127 0.00100 0.00000 0.01911 0.01912 1.29038 A20 2.04860 0.00055 0.00000 0.00380 0.00398 2.05257 A21 1.84143 -0.00054 0.00000 -0.01436 -0.01441 1.82701 A22 1.57774 -0.00049 0.00000 -0.00881 -0.00886 1.56888 A23 1.55495 -0.00059 0.00000 -0.01469 -0.01465 1.54030 A24 0.84905 -0.00060 0.00000 -0.01906 -0.01884 0.83021 A25 2.09821 0.00018 0.00000 0.00074 0.00079 2.09899 A26 2.14098 -0.00036 0.00000 -0.00794 -0.00824 2.13274 A27 2.09277 0.00087 0.00000 0.01829 0.01835 2.11112 A28 2.00307 -0.00022 0.00000 -0.00015 -0.00023 2.00284 A29 1.83882 -0.00047 0.00000 -0.01710 -0.01717 1.82165 A30 1.56239 -0.00056 0.00000 -0.01959 -0.01960 1.54279 A31 1.57194 -0.00042 0.00000 -0.00994 -0.00997 1.56197 A32 2.03566 0.00056 0.00000 0.00739 0.00742 2.04309 A33 1.28024 0.00072 0.00000 0.01468 0.01470 1.29494 A34 0.83241 -0.00034 0.00000 -0.01343 -0.01336 0.81904 A35 0.93135 -0.00063 0.00000 -0.02015 -0.01998 0.91137 A36 2.12984 0.00045 0.00000 -0.00140 -0.00132 2.12852 A37 1.58154 -0.00042 0.00000 0.00234 0.00228 1.58382 A38 1.93989 -0.00034 0.00000 -0.00209 -0.00217 1.93773 A39 1.28004 0.00096 0.00000 0.01560 0.01551 1.29556 A40 1.96535 0.00043 0.00000 0.01529 0.01532 1.98067 A41 1.72115 -0.00007 0.00000 0.00053 0.00056 1.72171 A42 2.05376 -0.00074 0.00000 -0.01464 -0.01495 2.03881 A43 2.11097 0.00025 0.00000 -0.00337 -0.00342 2.10754 A44 2.07828 0.00009 0.00000 0.00742 0.00713 2.08540 A45 0.92309 -0.00048 0.00000 -0.01661 -0.01649 0.90661 A46 1.56667 0.00004 0.00000 0.00150 0.00150 1.56817 A47 2.13231 0.00024 0.00000 0.00048 0.00051 2.13282 A48 1.91185 0.00025 0.00000 0.00048 0.00035 1.91220 A49 1.68949 0.00051 0.00000 0.00572 0.00574 1.69522 A50 1.98279 0.00016 0.00000 0.01296 0.01293 1.99572 A51 1.29673 0.00056 0.00000 0.01151 0.01149 1.30822 A52 2.08213 -0.00001 0.00000 0.00463 0.00439 2.08651 A53 2.11402 0.00017 0.00000 -0.00406 -0.00414 2.10989 A54 2.04686 -0.00055 0.00000 -0.01066 -0.01095 2.03591 D1 0.00212 -0.00001 0.00000 -0.00203 -0.00202 0.00010 D2 -2.97604 0.00063 0.00000 0.00157 0.00164 -2.97440 D3 -2.15210 -0.00024 0.00000 -0.00921 -0.00928 -2.16138 D4 -1.76502 -0.00051 0.00000 -0.01713 -0.01726 -1.78228 D5 2.98083 -0.00070 0.00000 -0.00848 -0.00849 2.97233 D6 0.00266 -0.00006 0.00000 -0.00488 -0.00483 -0.00217 D7 0.82660 -0.00092 0.00000 -0.01565 -0.01576 0.81085 D8 1.21368 -0.00120 0.00000 -0.02358 -0.02374 1.18994 D9 2.14679 0.00029 0.00000 0.00874 0.00881 2.15560 D10 -0.83137 0.00093 0.00000 0.01235 0.01247 -0.81891 D11 -0.00743 0.00007 0.00000 0.00157 0.00155 -0.00589 D12 0.37965 -0.00021 0.00000 -0.00636 -0.00644 0.37321 D13 1.75901 0.00053 0.00000 0.01680 0.01688 1.77589 D14 -1.21916 0.00117 0.00000 0.02040 0.02054 -1.19862 D15 -0.39521 0.00031 0.00000 0.00962 0.00962 -0.38560 D16 -0.00813 0.00003 0.00000 0.00170 0.00163 -0.00650 D17 -0.05400 -0.00009 0.00000 0.01224 0.01216 -0.04184 D18 -2.87613 0.00147 0.00000 0.04014 0.03997 -2.83616 D19 1.86003 0.00018 0.00000 0.01382 0.01381 1.87385 D20 -3.03136 0.00064 0.00000 0.01960 0.01960 -3.01177 D21 0.42969 0.00220 0.00000 0.04750 0.04740 0.47710 D22 -1.11733 0.00091 0.00000 0.02118 0.02125 -1.09607 D23 -2.40107 0.00029 0.00000 0.00232 0.00248 -2.39859 D24 2.15913 -0.00037 0.00000 -0.00574 -0.00568 2.15345 D25 -1.89962 0.00000 0.00000 -0.00950 -0.00952 -1.90914 D26 1.73659 0.00054 0.00000 0.00541 0.00551 1.74210 D27 0.01360 -0.00012 0.00000 -0.00265 -0.00265 0.01096 D28 2.23804 0.00025 0.00000 -0.00641 -0.00649 2.23156 D29 -0.44108 -0.00217 0.00000 -0.04060 -0.04044 -0.48152 D30 3.03639 -0.00060 0.00000 -0.01767 -0.01768 3.01871 D31 1.10498 -0.00069 0.00000 -0.01597 -0.01604 1.08894 D32 2.86551 -0.00149 0.00000 -0.03619 -0.03596 2.82955 D33 0.05980 0.00008 0.00000 -0.01326 -0.01319 0.04660 D34 -1.87161 0.00000 0.00000 -0.01156 -0.01156 -1.88317 D35 -1.73677 -0.00043 0.00000 -0.00407 -0.00414 -1.74091 D36 -2.21746 -0.00034 0.00000 0.00048 0.00054 -2.21691 D37 0.01368 -0.00013 0.00000 -0.00267 -0.00267 0.01101 D38 2.39650 -0.00021 0.00000 0.00067 0.00056 2.39706 D39 1.91582 -0.00011 0.00000 0.00522 0.00524 1.92106 D40 -2.13623 0.00010 0.00000 0.00207 0.00203 -2.13420 D41 -3.09080 0.00021 0.00000 0.00167 0.00176 -3.08904 D42 1.99197 -0.00046 0.00000 -0.01310 -0.01311 1.97886 D43 3.10991 -0.00030 0.00000 -0.00802 -0.00817 3.10175 D44 -1.99865 0.00038 0.00000 0.01185 0.01183 -1.98683 D45 -0.00752 0.00007 0.00000 0.00154 0.00152 -0.00600 D46 -0.47341 0.00047 0.00000 0.01437 0.01430 -0.45911 D47 -0.92462 0.00060 0.00000 0.01866 0.01855 -0.90607 D48 1.20399 0.00118 0.00000 0.04131 0.04128 1.24526 D49 -2.24646 -0.00035 0.00000 0.00170 0.00167 -2.24479 D50 0.45489 -0.00033 0.00000 -0.00978 -0.00971 0.44518 D51 -0.01099 0.00007 0.00000 0.00306 0.00307 -0.00793 D52 -0.46221 0.00020 0.00000 0.00735 0.00731 -0.45490 D53 1.66640 0.00077 0.00000 0.03000 0.03004 1.69644 D54 -1.78404 -0.00075 0.00000 -0.00961 -0.00956 -1.79361 D55 0.91731 -0.00064 0.00000 -0.01857 -0.01843 0.89888 D56 0.45142 -0.00024 0.00000 -0.00573 -0.00565 0.44578 D57 0.00021 -0.00011 0.00000 -0.00144 -0.00140 -0.00119 D58 2.12882 0.00047 0.00000 0.02120 0.02133 2.15015 D59 -1.32163 -0.00106 0.00000 -0.01841 -0.01828 -1.33990 D60 2.23828 0.00044 0.00000 -0.00009 -0.00007 2.23821 D61 1.77240 0.00084 0.00000 0.01275 0.01271 1.78511 D62 1.32118 0.00097 0.00000 0.01704 0.01696 1.33814 D63 -2.83339 0.00154 0.00000 0.03969 0.03969 -2.79370 D64 -0.00065 0.00002 0.00000 0.00008 0.00008 -0.00057 D65 -1.21101 -0.00117 0.00000 -0.04211 -0.04210 -1.25311 D66 -1.67690 -0.00077 0.00000 -0.02928 -0.02932 -1.70621 D67 -2.12811 -0.00064 0.00000 -0.02499 -0.02507 -2.15318 D68 0.00050 -0.00007 0.00000 -0.00234 -0.00234 -0.00184 D69 2.83324 -0.00159 0.00000 -0.04195 -0.04195 2.79129 Item Value Threshold Converged? Maximum Force 0.007279 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.084369 0.001800 NO RMS Displacement 0.018633 0.001200 NO Predicted change in Energy=-4.232428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036953 -0.017439 -0.191542 2 1 0 2.128742 -0.152922 -0.145304 3 6 0 0.275613 -0.321677 0.953457 4 1 0 0.801939 -0.683138 1.850467 5 6 0 -1.101628 -0.362237 0.904091 6 1 0 -1.678384 0.232945 0.182324 7 1 0 -1.675352 -0.712838 1.773184 8 6 0 0.430936 0.247630 -1.401099 9 1 0 1.036586 0.362861 -2.310282 10 1 0 -0.584644 0.662812 -1.468868 11 6 0 -1.135028 -1.963789 -0.432506 12 1 0 -2.230864 -1.908843 -0.459595 13 1 0 -0.688097 -2.548891 0.383062 14 6 0 -0.385709 -1.684851 -1.559022 15 1 0 0.648402 -2.049488 -1.625804 16 1 0 -0.870332 -1.403613 -2.502540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101134 0.000000 3 C 1.408269 2.160981 0.000000 4 H 2.160599 2.454513 1.101045 0.000000 5 C 2.427514 3.402988 1.378722 2.149924 0.000000 6 H 2.752367 3.840630 2.172638 3.126326 1.099017 7 H 3.420574 4.297118 2.152028 2.478674 1.098819 8 C 1.378603 2.149421 2.427379 3.402449 2.834535 9 H 2.152600 2.479106 3.420477 4.296627 3.928093 10 H 2.173449 3.127253 2.752621 3.840857 2.636083 11 C 2.926405 3.743516 2.570473 3.256359 2.086283 12 H 3.785220 4.710435 3.286068 4.004577 2.350915 13 H 3.116764 3.735561 2.492904 2.802592 2.285592 14 C 2.583453 3.266170 2.933963 3.746806 2.885961 15 H 2.517400 2.824933 3.126802 3.738308 3.508530 16 H 3.301503 4.014378 3.798380 4.718500 3.569747 6 7 8 9 10 6 H 0.000000 7 H 1.850770 0.000000 8 C 2.637551 3.928743 0.000000 9 H 3.687957 5.018608 1.098500 0.000000 10 H 2.026694 3.686863 1.099260 1.851036 0.000000 11 C 2.344972 2.592662 2.877636 3.695301 2.876805 12 H 2.303161 2.593130 3.552743 4.388839 3.215911 13 H 2.959658 2.505634 3.500856 4.325151 3.708825 14 C 2.895037 3.702915 2.103885 2.603927 2.357801 15 H 3.727300 4.328924 2.318305 2.537445 2.983556 16 H 3.246501 4.405342 2.373409 2.606478 2.328134 11 12 13 14 15 11 C 0.000000 12 H 1.097548 0.000000 13 H 1.098745 1.870792 0.000000 14 C 1.381421 2.159516 2.147020 0.000000 15 H 2.147539 3.109662 2.463975 1.098547 0.000000 16 H 2.160764 2.505979 3.109914 1.097351 1.868789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656437 -1.207139 -0.314761 2 1 0 1.159776 -1.750475 -1.129581 3 6 0 -0.750580 -1.147920 -0.318838 4 1 0 -1.292563 -1.647442 -1.136783 5 6 0 -1.432363 -0.326544 0.553737 6 1 0 -1.019210 -0.041041 1.531301 7 1 0 -2.520458 -0.204446 0.461299 8 6 0 1.399735 -0.443889 0.560171 9 1 0 2.494025 -0.407626 0.471200 10 1 0 1.006013 -0.118211 1.533458 11 6 0 -0.633204 1.419252 -0.262421 12 1 0 -1.169609 2.008828 0.492086 13 1 0 -1.190145 1.153064 -1.171378 14 6 0 0.747445 1.374379 -0.273347 15 1 0 1.272415 1.071574 -1.189601 16 1 0 1.334940 1.926950 0.470759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2792424 4.1182971 2.5815742 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2522052894 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.116228106839 A.U. after 14 cycles Convg = 0.4649D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002081791 0.004758684 0.009280425 2 1 -0.000004637 0.000764076 0.000493952 3 6 0.007271435 0.009124441 -0.002858125 4 1 0.000218788 0.000780570 0.000154671 5 6 0.002652596 0.004791876 0.002669564 6 1 -0.000722725 0.003007305 0.001251561 7 1 -0.000120596 -0.001026987 -0.000440701 8 6 0.002183827 0.002729987 0.002598985 9 1 -0.000084509 -0.000883183 -0.000272597 10 1 0.000365134 0.002797734 -0.000025083 11 6 -0.001268101 -0.004624263 -0.004528729 12 1 -0.001386844 -0.002938225 -0.001252167 13 1 -0.002314339 -0.007943336 -0.002024478 14 6 -0.003155237 -0.003415469 -0.000087706 15 1 -0.000740486 -0.005883681 -0.003550627 16 1 -0.000812516 -0.002039528 -0.001408945 ------------------------------------------------------------------- Cartesian Forces: Max 0.009280425 RMS 0.003356015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006969464 RMS 0.001082330 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03634 0.00266 0.00692 0.00829 0.00939 Eigenvalues --- 0.01089 0.01169 0.01459 0.01499 0.01685 Eigenvalues --- 0.01952 0.02254 0.02517 0.02777 0.02842 Eigenvalues --- 0.03057 0.03274 0.03367 0.03846 0.03985 Eigenvalues --- 0.05264 0.05340 0.05685 0.05898 0.06931 Eigenvalues --- 0.07988 0.09160 0.09927 0.22291 0.27737 Eigenvalues --- 0.28805 0.29750 0.31082 0.33762 0.34444 Eigenvalues --- 0.40109 0.40249 0.41303 0.41416 0.49174 Eigenvalues --- 0.50146 0.67523 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 D63 1 0.39546 0.34803 0.21594 -0.20302 -0.16811 D69 R14 R19 R13 R20 1 0.16765 0.16668 0.16407 0.15358 0.15141 RFO step: Lambda0=5.476053302D-05 Lambda=-6.11627924D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.02043757 RMS(Int)= 0.00025978 Iteration 2 RMS(Cart)= 0.00024330 RMS(Int)= 0.00011632 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08084 -0.00008 0.00000 0.00170 0.00170 2.08254 R2 2.66124 -0.00697 0.00000 -0.03865 -0.03877 2.62247 R3 2.60518 -0.00063 0.00000 0.00214 0.00219 2.60737 R4 4.88202 0.00297 0.00000 0.08049 0.08041 4.96243 R5 4.75720 0.00432 0.00000 0.14419 0.14400 4.90120 R6 2.08067 -0.00003 0.00000 0.00168 0.00168 2.08235 R7 2.60541 -0.00029 0.00000 0.00214 0.00212 2.60752 R8 4.85749 0.00350 0.00000 0.09186 0.09184 4.94933 R9 4.71091 0.00528 0.00000 0.16628 0.16603 4.87693 R10 2.07684 0.00047 0.00000 0.00218 0.00218 2.07902 R11 2.07647 0.00004 0.00000 0.00030 0.00030 2.07677 R12 3.94250 0.00176 0.00000 0.02774 0.02779 3.97029 R13 4.44259 0.00272 0.00000 0.06105 0.06113 4.50372 R14 4.31914 0.00263 0.00000 0.07156 0.07182 4.39097 R15 4.43136 0.00216 0.00000 0.04462 0.04459 4.47594 R16 2.07586 0.00009 0.00000 0.00041 0.00041 2.07627 R17 2.07730 0.00034 0.00000 0.00121 0.00119 2.07849 R18 3.97577 0.00142 0.00000 0.01848 0.01850 3.99427 R19 4.38096 0.00181 0.00000 0.05116 0.05128 4.43225 R20 4.48509 0.00208 0.00000 0.03773 0.03787 4.52296 R21 4.45560 0.00167 0.00000 0.03343 0.03346 4.48906 R22 2.07406 -0.00007 0.00000 0.00132 0.00125 2.07532 R23 2.07633 0.00021 0.00000 0.00022 0.00023 2.07656 R24 2.61051 -0.00135 0.00000 0.00249 0.00261 2.61312 R25 2.07595 0.00028 0.00000 0.00079 0.00081 2.07676 R26 2.07369 -0.00004 0.00000 0.00195 0.00189 2.07558 A1 2.06611 -0.00048 0.00000 0.00085 0.00087 2.06698 A2 2.09019 -0.00008 0.00000 -0.00516 -0.00482 2.08537 A3 2.08154 0.00005 0.00000 0.01100 0.01095 2.09249 A4 1.64852 0.00031 0.00000 0.02040 0.02031 1.66883 A5 2.11442 0.00053 0.00000 0.00306 0.00265 2.11708 A6 1.56402 0.00054 0.00000 0.00286 0.00278 1.56680 A7 1.77767 0.00034 0.00000 -0.00122 -0.00121 1.77646 A8 2.06562 -0.00048 0.00000 0.00055 0.00054 2.06616 A9 2.11447 0.00051 0.00000 0.00385 0.00357 2.11804 A10 1.56711 0.00063 0.00000 0.00581 0.00578 1.57289 A11 1.78848 0.00035 0.00000 -0.00057 -0.00054 1.78795 A12 2.09096 -0.00005 0.00000 -0.00568 -0.00544 2.08552 A13 2.08504 -0.00002 0.00000 0.00757 0.00753 2.09257 A14 1.64878 0.00032 0.00000 0.01851 0.01844 1.66722 A15 2.13154 0.00018 0.00000 -0.00126 -0.00151 2.13003 A16 2.09744 0.00012 0.00000 -0.00248 -0.00240 2.09504 A17 2.11758 0.00069 0.00000 0.02461 0.02466 2.14225 A18 2.00228 -0.00047 0.00000 -0.00234 -0.00239 1.99989 A19 1.29038 0.00018 0.00000 0.00665 0.00660 1.29698 A20 2.05257 -0.00011 0.00000 0.00030 0.00000 2.05257 A21 1.82701 -0.00078 0.00000 -0.02613 -0.02614 1.80087 A22 1.56888 -0.00055 0.00000 -0.01486 -0.01481 1.55407 A23 1.54030 -0.00074 0.00000 -0.02978 -0.02965 1.51066 A24 0.83021 -0.00062 0.00000 -0.01584 -0.01576 0.81444 A25 2.09899 0.00009 0.00000 -0.00216 -0.00209 2.09690 A26 2.13274 0.00009 0.00000 -0.00371 -0.00392 2.12883 A27 2.11112 0.00075 0.00000 0.02585 0.02584 2.13696 A28 2.00284 -0.00037 0.00000 -0.00073 -0.00083 2.00201 A29 1.82165 -0.00062 0.00000 -0.02095 -0.02096 1.80069 A30 1.54279 -0.00066 0.00000 -0.02642 -0.02638 1.51641 A31 1.56197 -0.00042 0.00000 -0.01144 -0.01139 1.55057 A32 2.04309 -0.00006 0.00000 0.00161 0.00140 2.04449 A33 1.29494 0.00008 0.00000 0.00415 0.00414 1.29908 A34 0.81904 -0.00043 0.00000 -0.01102 -0.01104 0.80800 A35 0.91137 -0.00055 0.00000 -0.01482 -0.01470 0.89667 A36 2.12852 0.00008 0.00000 0.00639 0.00635 2.13487 A37 1.58382 -0.00082 0.00000 -0.01017 -0.01013 1.57369 A38 1.93773 -0.00092 0.00000 -0.01286 -0.01305 1.92468 A39 1.29556 0.00048 0.00000 0.01393 0.01396 1.30952 A40 1.98067 0.00033 0.00000 0.01822 0.01820 1.99886 A41 1.72171 -0.00031 0.00000 -0.00233 -0.00243 1.71928 A42 2.03881 -0.00041 0.00000 -0.01068 -0.01116 2.02764 A43 2.10754 0.00051 0.00000 -0.00428 -0.00433 2.10321 A44 2.08540 -0.00022 0.00000 0.00391 0.00390 2.08930 A45 0.90661 -0.00056 0.00000 -0.01314 -0.01306 0.89354 A46 1.56817 -0.00034 0.00000 0.00153 0.00160 1.56977 A47 2.13282 -0.00012 0.00000 -0.00020 -0.00025 2.13257 A48 1.91220 -0.00040 0.00000 0.00215 0.00195 1.91414 A49 1.69522 0.00009 0.00000 0.00988 0.00981 1.70503 A50 1.99572 0.00007 0.00000 0.01304 0.01291 2.00863 A51 1.30822 0.00030 0.00000 0.00598 0.00603 1.31424 A52 2.08651 -0.00012 0.00000 0.00455 0.00439 2.09090 A53 2.10989 0.00038 0.00000 -0.00464 -0.00471 2.10518 A54 2.03591 -0.00038 0.00000 -0.01109 -0.01142 2.02449 D1 0.00010 0.00000 0.00000 -0.00052 -0.00053 -0.00042 D2 -2.97440 0.00017 0.00000 0.00879 0.00889 -2.96551 D3 -2.16138 -0.00021 0.00000 -0.01349 -0.01349 -2.17487 D4 -1.78228 -0.00042 0.00000 -0.02233 -0.02231 -1.80460 D5 2.97233 -0.00018 0.00000 -0.00948 -0.00959 2.96274 D6 -0.00217 -0.00001 0.00000 -0.00018 -0.00017 -0.00235 D7 0.81085 -0.00039 0.00000 -0.02246 -0.02255 0.78830 D8 1.18994 -0.00060 0.00000 -0.03129 -0.03137 1.15857 D9 2.15560 0.00024 0.00000 0.01470 0.01464 2.17024 D10 -0.81891 0.00042 0.00000 0.02400 0.02406 -0.79485 D11 -0.00589 0.00004 0.00000 0.00173 0.00168 -0.00420 D12 0.37321 -0.00018 0.00000 -0.00711 -0.00715 0.36607 D13 1.77589 0.00041 0.00000 0.02315 0.02310 1.79899 D14 -1.19862 0.00059 0.00000 0.03246 0.03252 -1.16610 D15 -0.38560 0.00021 0.00000 0.01018 0.01015 -0.37545 D16 -0.00650 -0.00001 0.00000 0.00134 0.00132 -0.00518 D17 -0.04184 0.00002 0.00000 0.01614 0.01612 -0.02572 D18 -2.83616 0.00076 0.00000 0.03908 0.03908 -2.79708 D19 1.87385 0.00012 0.00000 0.01949 0.01960 1.89345 D20 -3.01177 0.00024 0.00000 0.02464 0.02472 -2.98704 D21 0.47710 0.00098 0.00000 0.04757 0.04768 0.52478 D22 -1.09607 0.00035 0.00000 0.02799 0.02820 -1.06788 D23 -2.39859 0.00020 0.00000 0.01687 0.01696 -2.38163 D24 2.15345 -0.00025 0.00000 0.00378 0.00389 2.15733 D25 -1.90914 -0.00009 0.00000 -0.00102 -0.00098 -1.91012 D26 1.74210 0.00040 0.00000 0.01008 0.01008 1.75219 D27 0.01096 -0.00005 0.00000 -0.00301 -0.00299 0.00796 D28 2.23156 0.00010 0.00000 -0.00782 -0.00785 2.22370 D29 -0.48152 -0.00096 0.00000 -0.04681 -0.04702 -0.52855 D30 3.01871 -0.00028 0.00000 -0.02604 -0.02615 2.99256 D31 1.08894 -0.00017 0.00000 -0.02329 -0.02350 1.06545 D32 2.82955 -0.00074 0.00000 -0.03797 -0.03808 2.79147 D33 0.04660 -0.00006 0.00000 -0.01720 -0.01721 0.02939 D34 -1.88317 0.00005 0.00000 -0.01446 -0.01456 -1.89772 D35 -1.74091 -0.00038 0.00000 -0.00999 -0.01005 -1.75096 D36 -2.21691 -0.00010 0.00000 0.00735 0.00747 -2.20945 D37 0.01101 -0.00006 0.00000 -0.00306 -0.00303 0.00798 D38 2.39706 -0.00021 0.00000 -0.01728 -0.01742 2.37964 D39 1.92106 0.00007 0.00000 0.00006 0.00009 1.92115 D40 -2.13420 0.00011 0.00000 -0.01035 -0.01040 -2.14460 D41 -3.08904 0.00059 0.00000 0.01459 0.01470 -3.07433 D42 1.97886 -0.00017 0.00000 -0.01126 -0.01105 1.96781 D43 3.10175 -0.00055 0.00000 -0.01477 -0.01491 3.08684 D44 -1.98683 0.00022 0.00000 0.01336 0.01330 -1.97353 D45 -0.00600 0.00005 0.00000 0.00185 0.00178 -0.00422 D46 -0.45911 0.00078 0.00000 0.01638 0.01627 -0.44284 D47 -0.90607 0.00068 0.00000 0.01593 0.01581 -0.89026 D48 1.24526 0.00077 0.00000 0.04226 0.04221 1.28748 D49 -2.24479 0.00029 0.00000 0.00312 0.00309 -2.24170 D50 0.44518 -0.00070 0.00000 -0.01374 -0.01366 0.43151 D51 -0.00793 0.00003 0.00000 0.00079 0.00082 -0.00710 D52 -0.45490 -0.00007 0.00000 0.00034 0.00037 -0.45453 D53 1.69644 0.00002 0.00000 0.02668 0.02677 1.72321 D54 -1.79361 -0.00046 0.00000 -0.01247 -0.01236 -1.80596 D55 0.89888 -0.00062 0.00000 -0.01483 -0.01479 0.88409 D56 0.44578 0.00011 0.00000 -0.00030 -0.00031 0.44547 D57 -0.00119 0.00001 0.00000 -0.00076 -0.00076 -0.00196 D58 2.15015 0.00009 0.00000 0.02558 0.02563 2.17578 D59 -1.33990 -0.00039 0.00000 -0.01357 -0.01349 -1.35339 D60 2.23821 -0.00023 0.00000 -0.00003 -0.00004 2.23817 D61 1.78511 0.00050 0.00000 0.01450 0.01444 1.79955 D62 1.33814 0.00039 0.00000 0.01405 0.01399 1.35213 D63 -2.79370 0.00048 0.00000 0.04038 0.04038 -2.75332 D64 -0.00057 0.00000 0.00000 0.00124 0.00126 0.00069 D65 -1.25311 -0.00068 0.00000 -0.03842 -0.03840 -1.29151 D66 -1.70621 0.00005 0.00000 -0.02389 -0.02391 -1.73013 D67 -2.15318 -0.00005 0.00000 -0.02434 -0.02437 -2.17755 D68 -0.00184 0.00004 0.00000 0.00199 0.00203 0.00019 D69 2.79129 -0.00044 0.00000 -0.03715 -0.03709 2.75420 Item Value Threshold Converged? Maximum Force 0.006969 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.087520 0.001800 NO RMS Displacement 0.020489 0.001200 NO Predicted change in Energy=-2.954497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039851 0.008033 -0.172093 2 1 0 2.134189 -0.111444 -0.120829 3 6 0 0.289040 -0.290974 0.956063 4 1 0 0.816380 -0.636824 1.859698 5 6 0 -1.087945 -0.362712 0.903823 6 1 0 -1.677648 0.242654 0.199441 7 1 0 -1.652553 -0.736477 1.769430 8 6 0 0.438769 0.242784 -1.391655 9 1 0 1.050428 0.333795 -2.299820 10 1 0 -0.568634 0.677166 -1.470439 11 6 0 -1.149491 -1.975654 -0.441084 12 1 0 -2.245960 -1.924001 -0.475065 13 1 0 -0.717826 -2.591312 0.360251 14 6 0 -0.398128 -1.690275 -1.566319 15 1 0 0.625549 -2.080567 -1.652927 16 1 0 -0.886889 -1.407669 -2.508453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102033 0.000000 3 C 1.387753 2.143945 0.000000 4 H 2.143351 2.436212 1.101934 0.000000 5 C 2.412999 3.390456 1.379842 2.148323 0.000000 6 H 2.752796 3.841621 2.173728 3.122517 1.100168 7 H 3.401889 4.278219 2.151702 2.472592 1.098980 8 C 1.379761 2.148237 2.412280 3.389336 2.822534 9 H 2.152546 2.474021 3.401591 4.277671 3.914217 10 H 2.172710 3.122276 2.749693 3.838574 2.643511 11 C 2.966579 3.789511 2.619072 3.309186 2.100986 12 H 3.823756 4.753583 3.337833 4.060280 2.383266 13 H 3.182674 3.809878 2.580761 2.902095 2.323600 14 C 2.626005 3.315837 2.965241 3.784492 2.887884 15 H 2.593601 2.915607 3.181620 3.802544 3.524778 16 H 3.342922 4.062987 3.825270 4.751429 3.574352 6 7 8 9 10 6 H 0.000000 7 H 1.850457 0.000000 8 C 2.647793 3.914720 0.000000 9 H 3.700947 5.001038 1.098715 0.000000 10 H 2.051149 3.697299 1.099889 1.851254 0.000000 11 C 2.368567 2.583602 2.889224 3.691625 2.904207 12 H 2.339301 2.607701 3.569715 4.392442 3.251194 13 H 2.996411 2.509963 3.526895 4.331161 3.749218 14 C 2.913982 3.689245 2.113675 2.594841 2.375510 15 H 3.759433 4.325373 2.345444 2.535377 3.010725 16 H 3.268265 4.397388 2.393450 2.613317 2.350595 11 12 13 14 15 11 C 0.000000 12 H 1.098211 0.000000 13 H 1.098867 1.865007 0.000000 14 C 1.382802 2.158691 2.150755 0.000000 15 H 2.151822 3.107641 2.473540 1.098973 0.000000 16 H 2.159996 2.499668 3.107903 1.098350 1.863381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245482 0.617019 -0.308392 2 1 0 1.812643 1.106900 -1.116366 3 6 0 1.154279 -0.767732 -0.310876 4 1 0 1.652380 -1.324030 -1.121237 5 6 0 0.297541 -1.432368 0.542483 6 1 0 0.032763 -1.031866 1.532363 7 1 0 0.137295 -2.513656 0.428931 8 6 0 0.480613 1.384221 0.546077 9 1 0 0.457779 2.477099 0.435304 10 1 0 0.161021 1.015269 1.531720 11 6 0 -1.458924 -0.601205 -0.256354 12 1 0 -2.064561 -1.118340 0.499848 13 1 0 -1.244882 -1.165391 -1.174716 14 6 0 -1.375158 0.779032 -0.264775 15 1 0 -1.095413 1.303587 -1.189073 16 1 0 -1.912026 1.376620 0.484247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3317758 4.0209343 2.5452120 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9600236786 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113628020329 A.U. after 17 cycles Convg = 0.5275D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008834101 0.005954231 -0.006602718 2 1 0.000480235 0.000849675 -0.000052772 3 6 -0.002847238 0.001736175 0.012189975 4 1 -0.000063388 0.000581255 0.000825810 5 6 -0.001909564 0.001083551 0.001269937 6 1 0.000041467 0.001350505 0.000844097 7 1 -0.000109319 -0.000517203 -0.000209819 8 6 0.000127523 0.000680473 -0.001638847 9 1 -0.000097727 -0.000471555 -0.000163071 10 1 0.000370931 0.001411148 0.000004566 11 6 -0.000172514 -0.001105527 -0.001819997 12 1 -0.000834260 -0.001189280 -0.000616382 13 1 -0.001355960 -0.005014795 -0.001356508 14 6 -0.001277948 -0.000720739 -0.000037169 15 1 -0.000617715 -0.003769317 -0.002032126 16 1 -0.000568624 -0.000858597 -0.000604977 ------------------------------------------------------------------- Cartesian Forces: Max 0.012189975 RMS 0.002857061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012140163 RMS 0.001190109 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03604 0.00260 0.00399 0.00693 0.00827 Eigenvalues --- 0.00991 0.01168 0.01358 0.01495 0.01663 Eigenvalues --- 0.01934 0.02251 0.02511 0.02749 0.02840 Eigenvalues --- 0.03051 0.03255 0.03357 0.03832 0.04044 Eigenvalues --- 0.05249 0.05325 0.05663 0.05871 0.06848 Eigenvalues --- 0.07839 0.09090 0.09885 0.23794 0.27626 Eigenvalues --- 0.28746 0.29616 0.31003 0.33701 0.34398 Eigenvalues --- 0.40067 0.40225 0.41297 0.41425 0.48817 Eigenvalues --- 0.49821 0.67657 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 R14 1 0.40130 0.35259 0.20920 -0.19571 0.18034 R19 R13 D69 D63 R20 1 0.17462 0.16358 0.16183 -0.16166 0.15694 RFO step: Lambda0=9.740229779D-05 Lambda=-5.61724947D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.02240778 RMS(Int)= 0.00037640 Iteration 2 RMS(Cart)= 0.00032338 RMS(Int)= 0.00015258 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08254 0.00038 0.00000 -0.00157 -0.00157 2.08097 R2 2.62247 0.01214 0.00000 0.05694 0.05713 2.67960 R3 2.60737 0.00133 0.00000 0.00217 0.00234 2.60971 R4 4.96243 0.00208 0.00000 0.07971 0.07953 5.04196 R5 4.90120 0.00187 0.00000 0.15193 0.15194 5.05313 R6 2.08235 0.00046 0.00000 -0.00157 -0.00157 2.08079 R7 2.60752 0.00158 0.00000 0.00282 0.00287 2.61040 R8 4.94933 0.00231 0.00000 0.08577 0.08572 5.03505 R9 4.87693 0.00229 0.00000 0.16205 0.16214 5.03908 R10 2.07902 -0.00014 0.00000 0.00023 0.00016 2.07917 R11 2.07677 0.00007 0.00000 0.00028 0.00028 2.07705 R12 3.97029 0.00137 0.00000 0.01672 0.01662 3.98691 R13 4.50372 0.00077 0.00000 0.03361 0.03371 4.53743 R14 4.39097 0.00155 0.00000 0.07504 0.07487 4.46584 R15 4.47594 0.00094 0.00000 0.03012 0.03034 4.50628 R16 2.07627 0.00004 0.00000 0.00052 0.00052 2.07679 R17 2.07849 -0.00002 0.00000 0.00078 0.00075 2.07924 R18 3.99427 0.00111 0.00000 0.00493 0.00479 3.99906 R19 4.43225 0.00105 0.00000 0.05451 0.05441 4.48666 R20 4.52296 0.00048 0.00000 0.01754 0.01768 4.54065 R21 4.48906 0.00076 0.00000 0.01809 0.01824 4.50730 R22 2.07532 0.00041 0.00000 0.00298 0.00289 2.07820 R23 2.07656 0.00067 0.00000 0.00058 0.00060 2.07716 R24 2.61312 0.00149 0.00000 -0.00370 -0.00389 2.60922 R25 2.07676 0.00056 0.00000 -0.00001 -0.00001 2.07675 R26 2.07558 0.00028 0.00000 0.00226 0.00218 2.07776 A1 2.06698 0.00050 0.00000 -0.00095 -0.00098 2.06600 A2 2.08537 0.00015 0.00000 0.00818 0.00860 2.09397 A3 2.09249 0.00046 0.00000 0.02519 0.02511 2.11760 A4 1.66883 0.00052 0.00000 0.03502 0.03496 1.70379 A5 2.11708 -0.00075 0.00000 -0.00793 -0.00832 2.10876 A6 1.56680 -0.00103 0.00000 -0.00415 -0.00410 1.56271 A7 1.77646 -0.00098 0.00000 -0.00971 -0.00954 1.76692 A8 2.06616 0.00055 0.00000 0.00034 0.00035 2.06651 A9 2.11804 -0.00083 0.00000 -0.00951 -0.00987 2.10817 A10 1.57289 -0.00112 0.00000 -0.00804 -0.00797 1.56492 A11 1.78795 -0.00106 0.00000 -0.01629 -0.01611 1.77183 A12 2.08552 0.00017 0.00000 0.00802 0.00835 2.09387 A13 2.09257 0.00046 0.00000 0.02345 0.02341 2.11598 A14 1.66722 0.00052 0.00000 0.03389 0.03389 1.70110 A15 2.13003 -0.00035 0.00000 -0.01054 -0.01089 2.11914 A16 2.09504 0.00001 0.00000 0.00252 0.00270 2.09774 A17 2.14225 0.00011 0.00000 0.03006 0.03023 2.17248 A18 1.99989 0.00030 0.00000 0.00033 0.00022 2.00012 A19 1.29698 0.00010 0.00000 0.00911 0.00910 1.30608 A20 2.05257 -0.00010 0.00000 -0.00080 -0.00074 2.05183 A21 1.80087 0.00009 0.00000 -0.02340 -0.02362 1.77725 A22 1.55407 -0.00002 0.00000 -0.01956 -0.01961 1.53446 A23 1.51066 0.00009 0.00000 -0.02093 -0.02111 1.48955 A24 0.81444 -0.00007 0.00000 -0.01221 -0.01220 0.80224 A25 2.09690 -0.00002 0.00000 0.00100 0.00115 2.09805 A26 2.12883 -0.00024 0.00000 -0.00740 -0.00773 2.12110 A27 2.13696 0.00018 0.00000 0.03360 0.03369 2.17065 A28 2.00201 0.00021 0.00000 -0.00201 -0.00219 1.99982 A29 1.80069 0.00009 0.00000 -0.02153 -0.02175 1.77894 A30 1.51641 0.00007 0.00000 -0.02254 -0.02274 1.49368 A31 1.55057 0.00002 0.00000 -0.01560 -0.01563 1.53494 A32 2.04449 -0.00009 0.00000 -0.00022 -0.00026 2.04422 A33 1.29908 0.00001 0.00000 0.00307 0.00308 1.30216 A34 0.80800 -0.00001 0.00000 -0.00820 -0.00827 0.79973 A35 0.89667 -0.00015 0.00000 -0.01524 -0.01523 0.88144 A36 2.13487 -0.00026 0.00000 -0.00273 -0.00273 2.13214 A37 1.57369 0.00101 0.00000 0.00568 0.00560 1.57929 A38 1.92468 0.00097 0.00000 -0.00036 -0.00049 1.92419 A39 1.30952 -0.00003 0.00000 0.01040 0.01034 1.31986 A40 1.99886 -0.00009 0.00000 0.02758 0.02759 2.02646 A41 1.71928 0.00060 0.00000 -0.00003 0.00010 1.71937 A42 2.02764 -0.00026 0.00000 -0.00999 -0.01031 2.01733 A43 2.10321 -0.00035 0.00000 -0.00722 -0.00726 2.09595 A44 2.08930 0.00034 0.00000 0.00157 0.00097 2.09028 A45 0.89354 -0.00010 0.00000 -0.01265 -0.01265 0.88089 A46 1.56977 0.00113 0.00000 0.00654 0.00649 1.57626 A47 2.13257 -0.00030 0.00000 -0.00518 -0.00520 2.12737 A48 1.91414 0.00111 0.00000 0.00492 0.00470 1.91884 A49 1.70503 0.00078 0.00000 0.00860 0.00864 1.71367 A50 2.00863 -0.00017 0.00000 0.02341 0.02338 2.03200 A51 1.31424 -0.00014 0.00000 0.00269 0.00270 1.31694 A52 2.09090 0.00029 0.00000 -0.00051 -0.00105 2.08985 A53 2.10518 -0.00041 0.00000 -0.00658 -0.00660 2.09858 A54 2.02449 -0.00016 0.00000 -0.00739 -0.00768 2.01681 D1 -0.00042 -0.00001 0.00000 -0.00159 -0.00157 -0.00200 D2 -2.96551 0.00065 0.00000 0.00507 0.00498 -2.96054 D3 -2.17487 -0.00004 0.00000 -0.02450 -0.02449 -2.19936 D4 -1.80460 -0.00018 0.00000 -0.03216 -0.03221 -1.83681 D5 2.96274 -0.00066 0.00000 -0.00519 -0.00506 2.95768 D6 -0.00235 0.00000 0.00000 0.00147 0.00148 -0.00086 D7 0.78830 -0.00068 0.00000 -0.02809 -0.02798 0.76032 D8 1.15857 -0.00083 0.00000 -0.03576 -0.03570 1.12287 D9 2.17024 0.00004 0.00000 0.02544 0.02542 2.19566 D10 -0.79485 0.00070 0.00000 0.03210 0.03197 -0.76289 D11 -0.00420 0.00002 0.00000 0.00253 0.00250 -0.00170 D12 0.36607 -0.00013 0.00000 -0.00513 -0.00522 0.36085 D13 1.79899 0.00018 0.00000 0.03379 0.03382 1.83281 D14 -1.16610 0.00084 0.00000 0.04045 0.04037 -1.12573 D15 -0.37545 0.00015 0.00000 0.01088 0.01090 -0.36455 D16 -0.00518 0.00000 0.00000 0.00322 0.00319 -0.00200 D17 -0.02572 0.00022 0.00000 0.02155 0.02135 -0.00436 D18 -2.79708 0.00036 0.00000 0.04900 0.04886 -2.74822 D19 1.89345 0.00039 0.00000 0.02822 0.02836 1.92181 D20 -2.98704 0.00085 0.00000 0.02612 0.02590 -2.96114 D21 0.52478 0.00098 0.00000 0.05357 0.05340 0.57818 D22 -1.06788 0.00101 0.00000 0.03279 0.03290 -1.03497 D23 -2.38163 0.00013 0.00000 0.00825 0.00848 -2.37315 D24 2.15733 0.00003 0.00000 0.00070 0.00082 2.15815 D25 -1.91012 0.00026 0.00000 -0.00497 -0.00492 -1.91504 D26 1.75219 0.00006 0.00000 0.00290 0.00299 1.75517 D27 0.00796 -0.00004 0.00000 -0.00465 -0.00468 0.00329 D28 2.22370 0.00020 0.00000 -0.01032 -0.01042 2.21328 D29 -0.52855 -0.00094 0.00000 -0.05496 -0.05470 -0.58325 D30 2.99256 -0.00089 0.00000 -0.03097 -0.03074 2.96182 D31 1.06545 -0.00097 0.00000 -0.03032 -0.03038 1.03507 D32 2.79147 -0.00031 0.00000 -0.04743 -0.04722 2.74425 D33 0.02939 -0.00026 0.00000 -0.02345 -0.02326 0.00613 D34 -1.89772 -0.00034 0.00000 -0.02280 -0.02290 -1.92062 D35 -1.75096 -0.00001 0.00000 -0.00229 -0.00245 -1.75341 D36 -2.20945 -0.00027 0.00000 0.00134 0.00145 -2.20800 D37 0.00798 -0.00004 0.00000 -0.00467 -0.00469 0.00329 D38 2.37964 -0.00009 0.00000 -0.00608 -0.00632 2.37331 D39 1.92115 -0.00034 0.00000 -0.00245 -0.00243 1.91873 D40 -2.14460 -0.00011 0.00000 -0.00846 -0.00857 -2.15317 D41 -3.07433 -0.00053 0.00000 -0.00327 -0.00290 -3.07724 D42 1.96781 -0.00003 0.00000 -0.00168 -0.00171 1.96611 D43 3.08684 0.00045 0.00000 -0.00559 -0.00597 3.08087 D44 -1.97353 -0.00001 0.00000 0.00556 0.00563 -1.96790 D45 -0.00422 0.00000 0.00000 0.00244 0.00247 -0.00175 D46 -0.44284 -0.00017 0.00000 0.01550 0.01561 -0.42722 D47 -0.89026 -0.00001 0.00000 0.01510 0.01513 -0.87513 D48 1.28748 0.00056 0.00000 0.05163 0.05169 1.33916 D49 -2.24170 -0.00029 0.00000 0.00706 0.00716 -2.23453 D50 0.43151 0.00022 0.00000 -0.00816 -0.00824 0.42327 D51 -0.00710 0.00006 0.00000 0.00489 0.00490 -0.00220 D52 -0.45453 0.00022 0.00000 0.00449 0.00442 -0.45011 D53 1.72321 0.00078 0.00000 0.04102 0.04098 1.76419 D54 -1.80596 -0.00006 0.00000 -0.00355 -0.00355 -1.80951 D55 0.88409 -0.00002 0.00000 -0.01199 -0.01199 0.87210 D56 0.44547 -0.00019 0.00000 0.00107 0.00116 0.44663 D57 -0.00196 -0.00003 0.00000 0.00067 0.00067 -0.00128 D58 2.17578 0.00053 0.00000 0.03720 0.03723 2.21301 D59 -1.35339 -0.00031 0.00000 -0.00737 -0.00729 -1.36068 D60 2.23817 0.00027 0.00000 -0.00009 -0.00015 2.23802 D61 1.79955 0.00010 0.00000 0.01296 0.01299 1.81254 D62 1.35213 0.00027 0.00000 0.01256 0.01251 1.36463 D63 -2.75332 0.00083 0.00000 0.04909 0.04906 -2.70426 D64 0.00069 -0.00001 0.00000 0.00452 0.00454 0.00523 D65 -1.29151 -0.00058 0.00000 -0.04838 -0.04841 -1.33992 D66 -1.73013 -0.00075 0.00000 -0.03532 -0.03527 -1.76539 D67 -2.17755 -0.00059 0.00000 -0.03572 -0.03575 -2.21330 D68 0.00019 -0.00003 0.00000 0.00081 0.00081 0.00099 D69 2.75420 -0.00087 0.00000 -0.04376 -0.04372 2.71048 Item Value Threshold Converged? Maximum Force 0.012140 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.098619 0.001800 NO RMS Displacement 0.022448 0.001200 NO Predicted change in Energy=-2.453714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059912 0.036759 -0.169050 2 1 0 2.155289 -0.059257 -0.109238 3 6 0 0.292958 -0.265982 0.984555 4 1 0 0.821576 -0.587312 1.895457 5 6 0 -1.082536 -0.370339 0.911835 6 1 0 -1.668956 0.250610 0.218230 7 1 0 -1.652471 -0.768144 1.763311 8 6 0 0.450294 0.233414 -1.392511 9 1 0 1.055304 0.298668 -2.307654 10 1 0 -0.548992 0.687145 -1.471145 11 6 0 -1.157349 -1.980877 -0.448954 12 1 0 -2.255143 -1.928899 -0.488589 13 1 0 -0.740934 -2.635184 0.329948 14 6 0 -0.409620 -1.691756 -1.573125 15 1 0 0.597187 -2.118431 -1.682766 16 1 0 -0.907389 -1.403891 -2.510281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101203 0.000000 3 C 1.417983 2.169654 0.000000 4 H 2.169898 2.465042 1.101105 0.000000 5 C 2.433953 3.409234 1.381362 2.154120 0.000000 6 H 2.764496 3.850727 2.168692 3.117363 1.100251 7 H 3.426209 4.302092 2.154836 2.484165 1.099130 8 C 1.381001 2.153939 2.434049 3.409131 2.832683 9 H 2.154587 2.484173 3.426171 4.301829 3.922122 10 H 2.169568 3.118500 2.765465 3.851844 2.661115 11 C 3.010889 3.844685 2.664433 3.369634 2.109781 12 H 3.867235 4.805350 3.380572 4.117006 2.401105 13 H 3.260572 3.900820 2.666564 3.014306 2.363220 14 C 2.668092 3.374430 3.011341 3.842746 2.893783 15 H 2.674003 3.023884 3.261706 3.898507 3.550950 16 H 3.380401 4.117408 3.866465 4.802775 3.579076 6 7 8 9 10 6 H 0.000000 7 H 1.850785 0.000000 8 C 2.661955 3.922238 0.000000 9 H 3.715372 5.004287 1.098992 0.000000 10 H 2.073371 3.714463 1.100286 1.850521 0.000000 11 C 2.384620 2.570989 2.894460 3.680615 2.921184 12 H 2.365051 2.604154 3.579394 4.385215 3.274149 13 H 3.033399 2.524137 3.551724 4.334848 3.783999 14 C 2.927057 3.678253 2.116211 2.578240 2.385161 15 H 3.789662 4.331245 2.374236 2.538252 3.038053 16 H 3.280569 4.384394 2.402807 2.606133 2.362348 11 12 13 14 15 11 C 0.000000 12 H 1.099739 0.000000 13 H 1.099185 1.860557 0.000000 14 C 1.380742 2.153697 2.149771 0.000000 15 H 2.149327 3.098026 2.471562 1.098968 0.000000 16 H 2.155101 2.485822 3.100112 1.099501 1.859865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239587 0.693667 -0.300327 2 1 0 1.802492 1.210024 -1.093524 3 6 0 1.220636 -0.724189 -0.301272 4 1 0 1.767759 -1.254773 -1.095985 5 6 0 0.366482 -1.420482 0.531650 6 1 0 0.098409 -1.037852 1.527785 7 1 0 0.235266 -2.504660 0.407451 8 6 0 0.404141 1.411951 0.532297 9 1 0 0.301819 2.499184 0.408860 10 1 0 0.119934 1.035407 1.526314 11 6 0 -1.442900 -0.672949 -0.254805 12 1 0 -2.025744 -1.216143 0.503258 13 1 0 -1.245049 -1.223167 -1.185569 14 6 0 -1.428137 0.707710 -0.258366 15 1 0 -1.219540 1.248254 -1.192191 16 1 0 -1.994200 1.269475 0.498532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3207057 3.9346659 2.4914059 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4020095902 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112524608626 A.U. after 13 cycles Convg = 0.8409D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011027484 -0.002385753 0.014707218 2 1 -0.000697865 0.000201190 0.000549185 3 6 0.008834513 0.005517836 -0.015319749 4 1 0.000195956 0.000560699 -0.000699320 5 6 0.003319398 0.001933093 0.001153694 6 1 -0.000191888 -0.000325812 -0.000387757 7 1 0.000294652 0.000004713 0.000058883 8 6 0.001818286 0.000945868 0.003013832 9 1 0.000200917 -0.000091349 0.000209905 10 1 -0.000218038 -0.000338300 -0.000045864 11 6 -0.001511672 -0.002212751 -0.000878571 12 1 -0.000103017 0.000513550 0.000435058 13 1 -0.000590487 -0.001984886 -0.000169128 14 6 -0.000657121 -0.001546465 -0.001499043 15 1 0.000279005 -0.001310088 -0.001071953 16 1 0.000054845 0.000518454 -0.000056389 ------------------------------------------------------------------- Cartesian Forces: Max 0.015319749 RMS 0.003925063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018293301 RMS 0.001651062 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03719 -0.00236 0.00271 0.00693 0.00825 Eigenvalues --- 0.00991 0.01166 0.01379 0.01493 0.01682 Eigenvalues --- 0.02021 0.02256 0.02507 0.02749 0.02836 Eigenvalues --- 0.03048 0.03227 0.03367 0.03817 0.04073 Eigenvalues --- 0.05235 0.05319 0.05628 0.05834 0.06760 Eigenvalues --- 0.07685 0.08994 0.09831 0.27108 0.27534 Eigenvalues --- 0.28751 0.29484 0.30962 0.33664 0.34428 Eigenvalues --- 0.40019 0.40198 0.41289 0.41473 0.48546 Eigenvalues --- 0.49509 0.68060 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 D63 1 0.39025 0.34693 0.21950 -0.20685 -0.17226 D69 R19 D32 R14 R13 1 0.17006 0.15352 0.15199 0.15135 0.15098 RFO step: Lambda0=3.773679322D-05 Lambda=-6.27367180D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.02280457 RMS(Int)= 0.00035786 Iteration 2 RMS(Cart)= 0.00033808 RMS(Int)= 0.00017037 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08097 -0.00068 0.00000 0.00150 0.00150 2.08247 R2 2.67960 -0.01829 0.00000 -0.05376 -0.05400 2.62560 R3 2.60971 -0.00198 0.00000 -0.00286 -0.00285 2.60686 R4 5.04196 0.00022 0.00000 0.07534 0.07525 5.11721 R5 5.05313 0.00198 0.00000 0.15703 0.15669 5.20983 R6 2.08079 -0.00065 0.00000 0.00162 0.00162 2.08241 R7 2.61040 -0.00200 0.00000 -0.00442 -0.00450 2.60589 R8 5.03505 0.00031 0.00000 0.07731 0.07732 5.11237 R9 5.03908 0.00216 0.00000 0.15585 0.15551 5.19458 R10 2.07917 0.00027 0.00000 0.00085 0.00081 2.07999 R11 2.07705 -0.00011 0.00000 -0.00070 -0.00070 2.07635 R12 3.98691 -0.00013 0.00000 0.04496 0.04508 4.03198 R13 4.53743 0.00068 0.00000 0.02379 0.02386 4.56129 R14 4.46584 0.00071 0.00000 0.08497 0.08522 4.55105 R15 4.50628 -0.00016 0.00000 0.02251 0.02254 4.52882 R16 2.07679 -0.00007 0.00000 -0.00022 -0.00022 2.07657 R17 2.07924 0.00022 0.00000 0.00104 0.00108 2.08032 R18 3.99906 -0.00025 0.00000 0.02665 0.02662 4.02568 R19 4.48666 0.00049 0.00000 0.06061 0.06089 4.54754 R20 4.54065 0.00067 0.00000 0.01173 0.01182 4.55247 R21 4.50730 -0.00020 0.00000 0.00694 0.00696 4.51426 R22 2.07820 -0.00033 0.00000 0.00133 0.00132 2.07952 R23 2.07716 -0.00008 0.00000 0.00060 0.00068 2.07784 R24 2.60922 -0.00096 0.00000 0.00134 0.00158 2.61081 R25 2.07675 0.00004 0.00000 0.00017 0.00026 2.07701 R26 2.07776 -0.00029 0.00000 0.00192 0.00193 2.07969 A1 2.06600 -0.00104 0.00000 -0.00441 -0.00473 2.06127 A2 2.09397 -0.00031 0.00000 -0.00235 -0.00182 2.09215 A3 2.11760 -0.00030 0.00000 0.02746 0.02741 2.14501 A4 1.70379 -0.00021 0.00000 0.03714 0.03713 1.74092 A5 2.10876 0.00145 0.00000 0.00940 0.00903 2.11779 A6 1.56271 0.00170 0.00000 0.00691 0.00690 1.56960 A7 1.76692 0.00151 0.00000 0.00611 0.00611 1.77303 A8 2.06651 -0.00110 0.00000 -0.00578 -0.00603 2.06049 A9 2.10817 0.00149 0.00000 0.01124 0.01097 2.11914 A10 1.56492 0.00174 0.00000 0.00425 0.00418 1.56909 A11 1.77183 0.00149 0.00000 -0.00102 -0.00097 1.77086 A12 2.09387 -0.00029 0.00000 -0.00270 -0.00236 2.09151 A13 2.11598 -0.00029 0.00000 0.02571 0.02576 2.14174 A14 1.70110 -0.00017 0.00000 0.03548 0.03557 1.73667 A15 2.11914 0.00018 0.00000 -0.00574 -0.00563 2.11351 A16 2.09774 0.00007 0.00000 -0.00063 -0.00068 2.09705 A17 2.17248 0.00063 0.00000 0.01713 0.01698 2.18946 A18 2.00012 -0.00038 0.00000 0.00584 0.00583 2.00594 A19 1.30608 -0.00029 0.00000 -0.01424 -0.01420 1.29188 A20 2.05183 -0.00028 0.00000 -0.02174 -0.02184 2.02999 A21 1.77725 -0.00045 0.00000 -0.01079 -0.01080 1.76645 A22 1.53446 -0.00020 0.00000 -0.00105 -0.00098 1.53348 A23 1.48955 -0.00054 0.00000 -0.01609 -0.01589 1.47365 A24 0.80224 -0.00026 0.00000 -0.01301 -0.01295 0.78929 A25 2.09805 0.00008 0.00000 -0.00218 -0.00222 2.09583 A26 2.12110 0.00009 0.00000 -0.00433 -0.00422 2.11688 A27 2.17065 0.00064 0.00000 0.02439 0.02412 2.19477 A28 1.99982 -0.00031 0.00000 0.00414 0.00406 2.00388 A29 1.77894 -0.00045 0.00000 -0.01264 -0.01274 1.76620 A30 1.49368 -0.00060 0.00000 -0.02350 -0.02331 1.47037 A31 1.53494 -0.00019 0.00000 0.00129 0.00142 1.53636 A32 2.04422 -0.00017 0.00000 -0.01981 -0.02015 2.02408 A33 1.30216 -0.00025 0.00000 -0.02020 -0.02010 1.28206 A34 0.79973 -0.00020 0.00000 -0.00918 -0.00918 0.79055 A35 0.88144 -0.00035 0.00000 -0.01354 -0.01346 0.86798 A36 2.13214 -0.00006 0.00000 -0.02186 -0.02189 2.11026 A37 1.57929 -0.00176 0.00000 -0.00493 -0.00494 1.57435 A38 1.92419 -0.00173 0.00000 -0.00705 -0.00722 1.91698 A39 1.31986 0.00014 0.00000 -0.01378 -0.01372 1.30614 A40 2.02646 0.00046 0.00000 0.01919 0.01903 2.04549 A41 1.71937 -0.00093 0.00000 -0.00090 -0.00114 1.71824 A42 2.01733 -0.00019 0.00000 -0.01276 -0.01265 2.00468 A43 2.09595 0.00102 0.00000 -0.00024 -0.00053 2.09541 A44 2.09028 -0.00050 0.00000 0.00904 0.00918 2.09946 A45 0.88089 -0.00036 0.00000 -0.01140 -0.01136 0.86953 A46 1.57626 -0.00168 0.00000 -0.00620 -0.00614 1.57013 A47 2.12737 -0.00001 0.00000 -0.01994 -0.02016 2.10721 A48 1.91884 -0.00164 0.00000 -0.00286 -0.00319 1.91565 A49 1.71367 -0.00088 0.00000 0.00793 0.00765 1.72132 A50 2.03200 0.00037 0.00000 0.01561 0.01529 2.04729 A51 1.31694 0.00018 0.00000 -0.01827 -0.01814 1.29880 A52 2.08985 -0.00041 0.00000 0.00835 0.00848 2.09833 A53 2.09858 0.00089 0.00000 -0.00191 -0.00215 2.09642 A54 2.01681 -0.00017 0.00000 -0.01120 -0.01115 2.00565 D1 -0.00200 0.00002 0.00000 -0.00080 -0.00078 -0.00278 D2 -2.96054 -0.00060 0.00000 -0.01760 -0.01732 -2.97786 D3 -2.19936 -0.00037 0.00000 -0.03224 -0.03215 -2.23151 D4 -1.83681 -0.00030 0.00000 -0.04039 -0.04040 -1.87721 D5 2.95768 0.00060 0.00000 0.01539 0.01519 2.97287 D6 -0.00086 -0.00001 0.00000 -0.00140 -0.00135 -0.00221 D7 0.76032 0.00022 0.00000 -0.01605 -0.01618 0.74414 D8 1.12287 0.00028 0.00000 -0.02420 -0.02443 1.09844 D9 2.19566 0.00039 0.00000 0.03500 0.03491 2.23057 D10 -0.76289 -0.00022 0.00000 0.01821 0.01837 -0.74451 D11 -0.00170 0.00001 0.00000 0.00356 0.00354 0.00184 D12 0.36085 0.00007 0.00000 -0.00458 -0.00471 0.35614 D13 1.83281 0.00033 0.00000 0.04557 0.04557 1.87839 D14 -1.12573 -0.00029 0.00000 0.02878 0.02903 -1.09670 D15 -0.36455 -0.00006 0.00000 0.01413 0.01420 -0.35035 D16 -0.00200 0.00000 0.00000 0.00599 0.00595 0.00396 D17 -0.00436 -0.00030 0.00000 0.03110 0.03105 0.02669 D18 -2.74822 0.00018 0.00000 0.03720 0.03713 -2.71109 D19 1.92181 0.00005 0.00000 0.05230 0.05253 1.97434 D20 -2.96114 -0.00082 0.00000 0.01483 0.01508 -2.94607 D21 0.57818 -0.00034 0.00000 0.02094 0.02115 0.59934 D22 -1.03497 -0.00047 0.00000 0.03603 0.03656 -0.99842 D23 -2.37315 0.00012 0.00000 0.02072 0.02077 -2.35238 D24 2.15815 -0.00019 0.00000 0.00352 0.00373 2.16188 D25 -1.91504 -0.00037 0.00000 -0.01309 -0.01262 -1.92766 D26 1.75517 0.00029 0.00000 0.01037 0.01016 1.76533 D27 0.00329 -0.00001 0.00000 -0.00683 -0.00688 -0.00360 D28 2.21328 -0.00020 0.00000 -0.02344 -0.02324 2.19004 D29 -0.58325 0.00040 0.00000 -0.01607 -0.01623 -0.59948 D30 2.96182 0.00084 0.00000 -0.01587 -0.01613 2.94570 D31 1.03507 0.00053 0.00000 -0.02870 -0.02905 1.00602 D32 2.74425 -0.00014 0.00000 -0.03284 -0.03271 2.71153 D33 0.00613 0.00030 0.00000 -0.03263 -0.03261 -0.02647 D34 -1.92062 -0.00001 0.00000 -0.04547 -0.04552 -1.96615 D35 -1.75341 -0.00033 0.00000 -0.01177 -0.01166 -1.76507 D36 -2.20800 0.00011 0.00000 0.00784 0.00759 -2.20041 D37 0.00329 -0.00001 0.00000 -0.00684 -0.00689 -0.00360 D38 2.37331 -0.00012 0.00000 -0.01786 -0.01788 2.35544 D39 1.91873 0.00032 0.00000 0.00174 0.00137 1.92009 D40 -2.15317 0.00020 0.00000 -0.01293 -0.01311 -2.16628 D41 -3.07724 0.00121 0.00000 0.01326 0.01319 -3.06405 D42 1.96611 -0.00028 0.00000 -0.02188 -0.02201 1.94410 D43 3.08087 -0.00117 0.00000 -0.02600 -0.02599 3.05488 D44 -1.96790 0.00033 0.00000 0.02922 0.02926 -1.93864 D45 -0.00175 0.00002 0.00000 0.00370 0.00360 0.00185 D46 -0.42722 0.00090 0.00000 0.02217 0.02195 -0.40527 D47 -0.87513 0.00060 0.00000 0.01732 0.01728 -0.85786 D48 1.33916 0.00010 0.00000 0.04925 0.04925 1.38841 D49 -2.23453 0.00086 0.00000 0.03403 0.03400 -2.20053 D50 0.42327 -0.00089 0.00000 -0.01068 -0.01058 0.41270 D51 -0.00220 -0.00001 0.00000 0.00780 0.00778 0.00558 D52 -0.45011 -0.00031 0.00000 0.00294 0.00310 -0.44701 D53 1.76419 -0.00081 0.00000 0.03487 0.03508 1.79926 D54 -1.80951 -0.00004 0.00000 0.01966 0.01983 -1.78968 D55 0.87210 -0.00056 0.00000 -0.01090 -0.01091 0.86119 D56 0.44663 0.00033 0.00000 0.00758 0.00744 0.45407 D57 -0.00128 0.00002 0.00000 0.00272 0.00277 0.00148 D58 2.21301 -0.00048 0.00000 0.03465 0.03474 2.24775 D59 -1.36068 0.00029 0.00000 0.01943 0.01949 -1.34119 D60 2.23802 -0.00089 0.00000 -0.02735 -0.02742 2.21060 D61 1.81254 0.00000 0.00000 -0.00887 -0.00907 1.80348 D62 1.36463 -0.00031 0.00000 -0.01373 -0.01374 1.35089 D63 -2.70426 -0.00081 0.00000 0.01820 0.01823 -2.68602 D64 0.00523 -0.00004 0.00000 0.00299 0.00299 0.00822 D65 -1.33992 -0.00009 0.00000 -0.04075 -0.04084 -1.38076 D66 -1.76539 0.00079 0.00000 -0.02227 -0.02249 -1.78788 D67 -2.21330 0.00049 0.00000 -0.02713 -0.02716 -2.24046 D68 0.00099 -0.00001 0.00000 0.00480 0.00481 0.00581 D69 2.71048 0.00076 0.00000 -0.01042 -0.01043 2.70005 Item Value Threshold Converged? Maximum Force 0.018293 0.000450 NO RMS Force 0.001651 0.000300 NO Maximum Displacement 0.114420 0.001800 NO RMS Displacement 0.022865 0.001200 NO Predicted change in Energy=-2.091657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054857 0.052914 -0.148903 2 1 0 2.152357 -0.010296 -0.072158 3 6 0 0.301754 -0.241254 0.981034 4 1 0 0.837167 -0.526763 1.900890 5 6 0 -1.069619 -0.371016 0.917119 6 1 0 -1.667188 0.243457 0.226587 7 1 0 -1.625579 -0.781291 1.771431 8 6 0 0.461114 0.224735 -1.382171 9 1 0 1.079507 0.273289 -2.289230 10 1 0 -0.536204 0.680871 -1.477990 11 6 0 -1.166885 -1.997267 -0.460648 12 1 0 -2.264536 -1.925167 -0.491031 13 1 0 -0.769504 -2.680491 0.303740 14 6 0 -0.422609 -1.702788 -1.586748 15 1 0 0.569487 -2.154286 -1.727923 16 1 0 -0.924990 -1.388125 -2.513976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101994 0.000000 3 C 1.389409 2.141796 0.000000 4 H 2.141277 2.426806 1.101961 0.000000 5 C 2.414439 3.389678 1.378980 2.151254 0.000000 6 H 2.754420 3.839605 2.163531 3.109393 1.100682 7 H 3.401223 4.273881 2.151971 2.479246 1.098757 8 C 1.379493 2.152132 2.413975 3.388902 2.825738 9 H 2.151783 2.479280 3.400629 4.272694 3.913380 10 H 2.166167 3.111661 2.756680 3.842052 2.669746 11 C 3.039172 3.887975 2.705352 3.428625 2.133634 12 H 3.879204 4.832301 3.404171 4.159012 2.413731 13 H 3.317331 3.975992 2.748854 3.125832 2.408315 14 C 2.707913 3.433506 3.042086 3.890204 2.908881 15 H 2.756922 3.137472 3.327134 3.986072 3.586498 16 H 3.404402 4.163045 3.877538 4.830961 3.581597 6 7 8 9 10 6 H 0.000000 7 H 1.854288 0.000000 8 C 2.667981 3.913002 0.000000 9 H 3.724857 4.991853 1.098873 0.000000 10 H 2.091898 3.726043 1.100857 1.853310 0.000000 11 C 2.396547 2.582862 2.904630 3.680409 2.933456 12 H 2.361086 2.614470 3.584045 4.387409 3.279124 13 H 3.059618 2.548322 3.577297 4.343634 3.811528 14 C 2.936840 3.684245 2.130297 2.579673 2.388842 15 H 3.817329 4.353035 2.406456 2.543287 3.053381 16 H 3.274691 4.384494 2.409063 2.613200 2.346309 11 12 13 14 15 11 C 0.000000 12 H 1.100436 0.000000 13 H 1.099544 1.853995 0.000000 14 C 1.381581 2.154703 2.156429 0.000000 15 H 2.155372 3.100659 2.489467 1.099106 0.000000 16 H 2.155393 2.484976 3.103854 1.100523 1.854277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237543 0.710821 -0.294914 2 1 0 1.815048 1.237188 -1.071971 3 6 0 1.255779 -0.678468 -0.294302 4 1 0 1.844967 -1.189433 -1.072820 5 6 0 0.414012 -1.408043 0.518554 6 1 0 0.132032 -1.043501 1.518103 7 1 0 0.311252 -2.492530 0.375046 8 6 0 0.374112 1.417413 0.516392 9 1 0 0.243314 2.498860 0.371867 10 1 0 0.097645 1.048114 1.515927 11 6 0 -1.449060 -0.709340 -0.251621 12 1 0 -1.995836 -1.271212 0.520580 13 1 0 -1.277952 -1.258454 -1.188741 14 6 0 -1.469673 0.672080 -0.247217 15 1 0 -1.320487 1.230641 -1.181984 16 1 0 -2.026254 1.213548 0.532642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765531 3.8513805 2.4585417 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2059776933 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111837513115 A.U. after 13 cycles Convg = 0.2619D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006522142 0.003208708 -0.007408903 2 1 0.000462697 -0.000377725 -0.000856875 3 6 -0.003878085 -0.001215938 0.009580391 4 1 -0.000397903 -0.000714127 0.000657043 5 6 -0.001919369 -0.000024839 0.001082839 6 1 -0.000389583 -0.001367475 -0.000532089 7 1 -0.000120574 0.000229702 0.000004134 8 6 0.000588825 0.000935210 -0.002005462 9 1 -0.000046780 0.000261421 -0.000022212 10 1 -0.000112092 -0.001103870 -0.000267961 11 6 -0.000403810 -0.001143428 -0.002122778 12 1 0.000350846 0.001380878 0.000417413 13 1 0.000542156 0.000379384 0.000053197 14 6 -0.001822231 -0.001568640 0.000315160 15 1 0.000539788 0.000237341 0.000484672 16 1 0.000083974 0.000883399 0.000621431 ------------------------------------------------------------------- Cartesian Forces: Max 0.009580391 RMS 0.002274513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011111330 RMS 0.001016169 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03939 0.00018 0.00289 0.00692 0.00825 Eigenvalues --- 0.00991 0.01165 0.01387 0.01491 0.01688 Eigenvalues --- 0.02035 0.02254 0.02504 0.02747 0.02833 Eigenvalues --- 0.03049 0.03212 0.03384 0.03809 0.04078 Eigenvalues --- 0.05219 0.05317 0.05599 0.05801 0.06702 Eigenvalues --- 0.07580 0.08936 0.09781 0.27371 0.28383 Eigenvalues --- 0.29382 0.30005 0.31234 0.33676 0.34639 Eigenvalues --- 0.39971 0.40170 0.41286 0.41559 0.48391 Eigenvalues --- 0.49260 0.68489 Eigenvectors required to have negative eigenvalues: R12 R18 D29 R14 R19 1 0.40422 0.35216 0.20052 0.20017 0.18773 D21 D69 R13 D63 R20 1 -0.18592 0.15766 0.15444 -0.15376 0.14654 RFO step: Lambda0=1.778600751D-04 Lambda=-9.04165320D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.02609438 RMS(Int)= 0.00064054 Iteration 2 RMS(Cart)= 0.00050669 RMS(Int)= 0.00026725 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00026725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08247 0.00042 0.00000 -0.00091 -0.00091 2.08155 R2 2.62560 0.01111 0.00000 0.03234 0.03241 2.65802 R3 2.60686 0.00112 0.00000 0.00949 0.00999 2.61685 R4 5.11721 0.00077 0.00000 0.07087 0.07054 5.18776 R5 5.20983 -0.00056 0.00000 0.16129 0.16120 5.37102 R6 2.08241 0.00054 0.00000 -0.00093 -0.00093 2.08148 R7 2.60589 0.00148 0.00000 0.01282 0.01313 2.61902 R8 5.11237 0.00091 0.00000 0.06845 0.06822 5.18060 R9 5.19458 -0.00044 0.00000 0.15304 0.15329 5.34787 R10 2.07999 -0.00010 0.00000 0.00238 0.00242 2.08240 R11 2.07635 -0.00002 0.00000 0.00050 0.00050 2.07685 R12 4.03198 0.00084 0.00000 -0.02610 -0.02604 4.00594 R13 4.56129 -0.00058 0.00000 -0.03587 -0.03575 4.52554 R14 4.55105 0.00007 0.00000 0.05644 0.05607 4.60712 R15 4.52882 -0.00043 0.00000 -0.03428 -0.03421 4.49460 R16 2.07657 0.00000 0.00000 0.00027 0.00027 2.07684 R17 2.08032 -0.00015 0.00000 0.00113 0.00118 2.08150 R18 4.02568 0.00098 0.00000 -0.02039 -0.02071 4.00497 R19 4.54754 0.00011 0.00000 0.03146 0.03137 4.57891 R20 4.55247 -0.00038 0.00000 -0.03286 -0.03258 4.51989 R21 4.51426 -0.00028 0.00000 -0.04005 -0.03991 4.47435 R22 2.07952 -0.00002 0.00000 0.00229 0.00222 2.08174 R23 2.07784 0.00033 0.00000 0.00111 0.00137 2.07921 R24 2.61081 0.00021 0.00000 0.00198 0.00190 2.61271 R25 2.07701 0.00057 0.00000 -0.00099 -0.00100 2.07601 R26 2.07969 -0.00013 0.00000 0.00188 0.00183 2.08152 A1 2.06127 0.00075 0.00000 0.00997 0.00962 2.07089 A2 2.09215 -0.00013 0.00000 0.00069 0.00175 2.09390 A3 2.14501 0.00012 0.00000 0.03467 0.03408 2.17909 A4 1.74092 0.00001 0.00000 0.04507 0.04463 1.78555 A5 2.11779 -0.00069 0.00000 -0.00973 -0.01045 2.10734 A6 1.56960 -0.00107 0.00000 -0.00256 -0.00256 1.56705 A7 1.77303 -0.00094 0.00000 -0.00278 -0.00280 1.77023 A8 2.06049 0.00077 0.00000 0.01033 0.00998 2.07046 A9 2.11914 -0.00078 0.00000 -0.01045 -0.01095 2.10818 A10 1.56909 -0.00106 0.00000 -0.00337 -0.00342 1.56567 A11 1.77086 -0.00097 0.00000 -0.01661 -0.01649 1.75437 A12 2.09151 -0.00006 0.00000 0.00025 0.00113 2.09264 A13 2.14174 0.00015 0.00000 0.03213 0.03165 2.17339 A14 1.73667 0.00010 0.00000 0.04237 0.04235 1.77902 A15 2.11351 0.00015 0.00000 0.00104 0.00083 2.11434 A16 2.09705 0.00002 0.00000 -0.00583 -0.00587 2.09118 A17 2.18946 -0.00029 0.00000 0.04483 0.04492 2.23438 A18 2.00594 0.00007 0.00000 -0.00463 -0.00477 2.00118 A19 1.29188 -0.00054 0.00000 -0.01412 -0.01422 1.27767 A20 2.02999 -0.00050 0.00000 -0.01393 -0.01423 2.01576 A21 1.76645 0.00037 0.00000 -0.01180 -0.01195 1.75450 A22 1.53348 0.00023 0.00000 -0.01028 -0.01029 1.52318 A23 1.47365 0.00045 0.00000 -0.00896 -0.00894 1.46471 A24 0.78929 0.00017 0.00000 -0.00079 -0.00096 0.78833 A25 2.09583 0.00006 0.00000 -0.00315 -0.00330 2.09253 A26 2.11688 -0.00008 0.00000 -0.00321 -0.00309 2.11379 A27 2.19477 -0.00036 0.00000 0.04236 0.04187 2.23664 A28 2.00388 0.00024 0.00000 -0.00209 -0.00238 2.00149 A29 1.76620 0.00041 0.00000 -0.00921 -0.00962 1.75657 A30 1.47037 0.00043 0.00000 -0.01916 -0.01934 1.45103 A31 1.53636 0.00029 0.00000 0.00453 0.00459 1.54095 A32 2.02408 -0.00039 0.00000 -0.02041 -0.02075 2.00333 A33 1.28206 -0.00041 0.00000 -0.02998 -0.02982 1.25223 A34 0.79055 0.00016 0.00000 0.00059 0.00041 0.79097 A35 0.86798 0.00025 0.00000 -0.00268 -0.00288 0.86510 A36 2.11026 -0.00045 0.00000 -0.01646 -0.01673 2.09353 A37 1.57435 0.00100 0.00000 0.00427 0.00419 1.57854 A38 1.91698 0.00106 0.00000 -0.00425 -0.00446 1.91252 A39 1.30614 -0.00061 0.00000 -0.01489 -0.01495 1.29119 A40 2.04549 -0.00038 0.00000 0.04584 0.04589 2.09138 A41 1.71824 0.00074 0.00000 -0.00721 -0.00737 1.71087 A42 2.00468 0.00025 0.00000 0.00134 0.00138 2.00606 A43 2.09541 -0.00027 0.00000 -0.01224 -0.01236 2.08305 A44 2.09946 0.00005 0.00000 -0.00183 -0.00233 2.09713 A45 0.86953 0.00011 0.00000 -0.00474 -0.00484 0.86469 A46 1.57013 0.00113 0.00000 0.00159 0.00153 1.57166 A47 2.10721 -0.00044 0.00000 -0.02061 -0.02102 2.08619 A48 1.91565 0.00114 0.00000 0.00754 0.00695 1.92260 A49 1.72132 0.00070 0.00000 0.01680 0.01655 1.73787 A50 2.04729 -0.00051 0.00000 0.02710 0.02677 2.07406 A51 1.29880 -0.00046 0.00000 -0.02705 -0.02683 1.27197 A52 2.09833 0.00021 0.00000 -0.00112 -0.00149 2.09683 A53 2.09642 -0.00040 0.00000 -0.01086 -0.01083 2.08559 A54 2.00565 0.00019 0.00000 0.00098 0.00089 2.00654 D1 -0.00278 0.00002 0.00000 0.00618 0.00615 0.00338 D2 -2.97786 0.00054 0.00000 0.00513 0.00495 -2.97290 D3 -2.23151 0.00024 0.00000 -0.03451 -0.03424 -2.26575 D4 -1.87721 0.00022 0.00000 -0.03805 -0.03808 -1.91529 D5 2.97287 -0.00049 0.00000 0.01269 0.01278 2.98566 D6 -0.00221 0.00002 0.00000 0.01164 0.01159 0.00938 D7 0.74414 -0.00027 0.00000 -0.02799 -0.02761 0.71653 D8 1.09844 -0.00029 0.00000 -0.03154 -0.03145 1.06699 D9 2.23057 -0.00024 0.00000 0.05044 0.05010 2.28067 D10 -0.74451 0.00027 0.00000 0.04939 0.04890 -0.69561 D11 0.00184 -0.00003 0.00000 0.00976 0.00971 0.01154 D12 0.35614 -0.00005 0.00000 0.00621 0.00586 0.36201 D13 1.87839 -0.00027 0.00000 0.06227 0.06212 1.94051 D14 -1.09670 0.00024 0.00000 0.06123 0.06092 -1.03577 D15 -0.35035 -0.00005 0.00000 0.02159 0.02173 -0.32862 D16 0.00396 -0.00007 0.00000 0.01805 0.01788 0.02184 D17 0.02669 0.00004 0.00000 0.02092 0.02069 0.04737 D18 -2.71109 -0.00064 0.00000 0.04590 0.04579 -2.66530 D19 1.97434 0.00021 0.00000 0.06315 0.06387 2.03820 D20 -2.94607 0.00049 0.00000 0.01345 0.01325 -2.93282 D21 0.59934 -0.00020 0.00000 0.03843 0.03836 0.63769 D22 -0.99842 0.00066 0.00000 0.05568 0.05643 -0.94199 D23 -2.35238 0.00016 0.00000 0.02823 0.02831 -2.32407 D24 2.16188 0.00022 0.00000 0.00662 0.00685 2.16874 D25 -1.92766 0.00036 0.00000 -0.01445 -0.01392 -1.94158 D26 1.76533 -0.00001 0.00000 0.00246 0.00216 1.76749 D27 -0.00360 0.00005 0.00000 -0.01915 -0.01929 -0.02289 D28 2.19004 0.00019 0.00000 -0.04022 -0.04007 2.14998 D29 -0.59948 0.00021 0.00000 -0.04757 -0.04760 -0.64708 D30 2.94570 -0.00050 0.00000 -0.01925 -0.01917 2.92652 D31 1.00602 -0.00060 0.00000 -0.03811 -0.03840 0.96763 D32 2.71153 0.00066 0.00000 -0.04955 -0.04962 2.66191 D33 -0.02647 -0.00006 0.00000 -0.02123 -0.02119 -0.04767 D34 -1.96615 -0.00016 0.00000 -0.04009 -0.04042 -2.00656 D35 -1.76507 -0.00002 0.00000 -0.00640 -0.00642 -1.77149 D36 -2.20041 -0.00016 0.00000 0.00010 -0.00001 -2.20042 D37 -0.00360 0.00005 0.00000 -0.01917 -0.01932 -0.02292 D38 2.35544 -0.00023 0.00000 -0.03066 -0.03087 2.32456 D39 1.92009 -0.00037 0.00000 -0.02416 -0.02447 1.89563 D40 -2.16628 -0.00017 0.00000 -0.04343 -0.04378 -2.21006 D41 -3.06405 -0.00054 0.00000 -0.01046 -0.01031 -3.07436 D42 1.94410 0.00021 0.00000 0.00967 0.00954 1.95364 D43 3.05488 0.00063 0.00000 -0.02414 -0.02436 3.03051 D44 -1.93864 -0.00011 0.00000 0.02161 0.02167 -1.91697 D45 0.00185 -0.00002 0.00000 0.00983 0.00990 0.01174 D46 -0.40527 -0.00036 0.00000 0.02764 0.02789 -0.37738 D47 -0.85786 -0.00026 0.00000 0.01656 0.01682 -0.84104 D48 1.38841 -0.00018 0.00000 0.06652 0.06680 1.45521 D49 -2.20053 -0.00012 0.00000 0.03866 0.03891 -2.16162 D50 0.41270 0.00036 0.00000 0.00574 0.00551 0.41820 D51 0.00558 0.00002 0.00000 0.02355 0.02350 0.02908 D52 -0.44701 0.00011 0.00000 0.01247 0.01243 -0.43458 D53 1.79926 0.00019 0.00000 0.06243 0.06241 1.86168 D54 -1.78968 0.00026 0.00000 0.03457 0.03452 -1.75516 D55 0.86119 0.00034 0.00000 0.00881 0.00862 0.86980 D56 0.45407 0.00000 0.00000 0.02661 0.02661 0.48068 D57 0.00148 0.00009 0.00000 0.01554 0.01554 0.01702 D58 2.24775 0.00017 0.00000 0.06550 0.06552 2.31328 D59 -1.34119 0.00024 0.00000 0.03764 0.03763 -1.30356 D60 2.21060 0.00003 0.00000 -0.01270 -0.01284 2.19776 D61 1.80348 -0.00031 0.00000 0.00510 0.00516 1.80864 D62 1.35089 -0.00021 0.00000 -0.00597 -0.00591 1.34498 D63 -2.68602 -0.00013 0.00000 0.04399 0.04407 -2.64195 D64 0.00822 -0.00007 0.00000 0.01612 0.01618 0.02440 D65 -1.38076 0.00017 0.00000 -0.04471 -0.04485 -1.42561 D66 -1.78788 -0.00017 0.00000 -0.02691 -0.02686 -1.81474 D67 -2.24046 -0.00007 0.00000 -0.03799 -0.03793 -2.27839 D68 0.00581 0.00001 0.00000 0.01197 0.01205 0.01786 D69 2.70005 0.00008 0.00000 -0.01589 -0.01584 2.68421 Item Value Threshold Converged? Maximum Force 0.011111 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.126211 0.001800 NO RMS Displacement 0.026083 0.001200 NO Predicted change in Energy=-3.946278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076385 0.073253 -0.138795 2 1 0 2.174581 0.044217 -0.058490 3 6 0 0.308696 -0.216528 1.003612 4 1 0 0.830749 -0.459975 1.942457 5 6 0 -1.063382 -0.388818 0.911368 6 1 0 -1.669319 0.221307 0.222235 7 1 0 -1.619512 -0.810239 1.760470 8 6 0 0.476733 0.203885 -1.380151 9 1 0 1.096351 0.233463 -2.287367 10 1 0 -0.516622 0.667805 -1.486376 11 6 0 -1.169861 -2.001743 -0.460097 12 1 0 -2.267697 -1.914797 -0.487249 13 1 0 -0.779678 -2.724346 0.272157 14 6 0 -0.437667 -1.696224 -1.592395 15 1 0 0.528647 -2.186489 -1.773354 16 1 0 -0.959273 -1.348247 -2.498002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101510 0.000000 3 C 1.406561 2.162770 0.000000 4 H 2.162471 2.462495 1.101470 0.000000 5 C 2.427953 3.407719 1.385926 2.157763 0.000000 6 H 2.773293 3.858203 2.171357 3.110249 1.101960 7 H 3.414034 4.293466 2.154835 2.481851 1.099022 8 C 1.384778 2.157537 2.426378 3.406723 2.823883 9 H 2.154629 2.483200 3.413713 4.294510 3.909423 10 H 2.169594 3.109709 2.768255 3.852816 2.676673 11 C 3.074812 3.941133 2.741454 3.485937 2.119855 12 H 3.905976 4.873951 3.427038 4.197660 2.394810 13 H 3.382368 4.062254 2.829971 3.242029 2.437985 14 C 2.745242 3.493685 3.079904 3.953779 2.893036 15 H 2.842224 3.259740 3.411842 4.108451 3.601932 16 H 3.424970 4.208469 3.892279 4.869382 3.543324 6 7 8 9 10 6 H 0.000000 7 H 1.852764 0.000000 8 C 2.678336 3.909756 0.000000 9 H 3.734592 4.984999 1.099019 0.000000 10 H 2.108891 3.734031 1.101480 1.852545 0.000000 11 C 2.378442 2.559841 2.902166 3.670256 2.933676 12 H 2.329026 2.586974 3.580221 4.378614 3.276332 13 H 3.077470 2.565969 3.589321 4.338119 3.829925 14 C 2.913206 3.663800 2.119337 2.561228 2.367721 15 H 3.822422 4.358505 2.423055 2.538240 3.053185 16 H 3.219837 4.342804 2.391823 2.602261 2.298650 11 12 13 14 15 11 C 0.000000 12 H 1.101609 0.000000 13 H 1.100270 1.856413 0.000000 14 C 1.382587 2.148984 2.156516 0.000000 15 H 2.154926 3.089891 2.486991 1.098576 0.000000 16 H 2.150456 2.464970 3.098336 1.101492 1.855174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279665 0.694141 -0.285527 2 1 0 1.897337 1.213960 -1.034923 3 6 0 1.272185 -0.712368 -0.275962 4 1 0 1.886877 -1.248442 -1.016243 5 6 0 0.367606 -1.411702 0.507274 6 1 0 0.079398 -1.048660 1.507001 7 1 0 0.234436 -2.492056 0.355780 8 6 0 0.390253 1.412069 0.496227 9 1 0 0.269765 2.492782 0.336904 10 1 0 0.101641 1.060099 1.499262 11 6 0 -1.469077 -0.683642 -0.261041 12 1 0 -2.020631 -1.234661 0.517231 13 1 0 -1.349039 -1.221425 -1.213393 14 6 0 -1.465175 0.698760 -0.238733 15 1 0 -1.359032 1.265233 -1.173993 16 1 0 -1.993492 1.229617 0.568953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3970151 3.7964999 2.4234900 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8967014618 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112135803771 A.U. after 13 cycles Convg = 0.3420D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008413655 -0.002017002 0.007909619 2 1 -0.000661893 -0.000895284 0.000019881 3 6 0.003230794 0.001771173 -0.010643850 4 1 -0.000041407 -0.000723802 -0.000857949 5 6 0.002207118 -0.002003311 -0.000998646 6 1 0.000874919 -0.001137277 -0.000223672 7 1 0.000075306 0.000627034 0.000394128 8 6 0.000158410 -0.002408674 0.000749216 9 1 0.000217729 0.000586876 0.000153353 10 1 0.000210963 -0.000621127 0.000425416 11 6 -0.001910647 0.001127435 0.002994504 12 1 0.000441929 0.000632105 0.000944906 13 1 0.000472600 0.001710900 0.000416773 14 6 0.001396166 0.002315780 -0.002144938 15 1 0.001306559 0.000999841 0.000698414 16 1 0.000435110 0.000035333 0.000162845 ------------------------------------------------------------------- Cartesian Forces: Max 0.010643850 RMS 0.002585107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011313959 RMS 0.001082578 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04302 0.00185 0.00429 0.00699 0.00823 Eigenvalues --- 0.00989 0.01162 0.01391 0.01487 0.01688 Eigenvalues --- 0.02055 0.02249 0.02498 0.02740 0.02824 Eigenvalues --- 0.03044 0.03174 0.03364 0.03796 0.04053 Eigenvalues --- 0.05184 0.05297 0.05544 0.05744 0.06597 Eigenvalues --- 0.07410 0.08811 0.09703 0.27196 0.28294 Eigenvalues --- 0.29260 0.30321 0.31738 0.33657 0.34776 Eigenvalues --- 0.39896 0.40127 0.41278 0.41605 0.48036 Eigenvalues --- 0.48785 0.68549 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 D63 1 0.40059 0.35012 0.21224 -0.19446 -0.16767 R13 R19 R14 R20 D69 1 0.16738 0.16468 0.16338 0.15688 0.15539 RFO step: Lambda0=1.661633776D-04 Lambda=-9.62725268D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01886008 RMS(Int)= 0.00030771 Iteration 2 RMS(Cart)= 0.00024851 RMS(Int)= 0.00011678 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08155 -0.00063 0.00000 0.00047 0.00047 2.08202 R2 2.65802 -0.01131 0.00000 -0.01605 -0.01603 2.64198 R3 2.61685 -0.00142 0.00000 -0.00459 -0.00443 2.61242 R4 5.18776 -0.00129 0.00000 -0.05417 -0.05427 5.13349 R5 5.37102 -0.00010 0.00000 -0.12164 -0.12178 5.24925 R6 2.08148 -0.00059 0.00000 0.00049 0.00049 2.08197 R7 2.61902 -0.00210 0.00000 -0.00607 -0.00599 2.61303 R8 5.18060 -0.00149 0.00000 -0.05228 -0.05232 5.12828 R9 5.34787 -0.00051 0.00000 -0.11600 -0.11599 5.23188 R10 2.08240 -0.00029 0.00000 -0.00167 -0.00167 2.08073 R11 2.07685 0.00003 0.00000 -0.00028 -0.00028 2.07657 R12 4.00594 -0.00112 0.00000 0.00178 0.00183 4.00778 R13 4.52554 -0.00042 0.00000 0.00361 0.00366 4.52919 R14 4.60712 -0.00069 0.00000 -0.05290 -0.05303 4.55409 R15 4.49460 -0.00106 0.00000 -0.00109 -0.00103 4.49357 R16 2.07684 0.00001 0.00000 -0.00030 -0.00030 2.07654 R17 2.08150 -0.00012 0.00000 -0.00126 -0.00123 2.08027 R18 4.00497 -0.00115 0.00000 0.00305 0.00293 4.00790 R19 4.57891 -0.00035 0.00000 -0.03448 -0.03448 4.54443 R20 4.51989 -0.00027 0.00000 0.00775 0.00786 4.52775 R21 4.47435 -0.00072 0.00000 0.00899 0.00905 4.48339 R22 2.08174 -0.00027 0.00000 -0.00186 -0.00189 2.07985 R23 2.07921 -0.00042 0.00000 -0.00117 -0.00105 2.07816 R24 2.61271 0.00150 0.00000 0.00048 0.00047 2.61318 R25 2.07601 0.00037 0.00000 0.00156 0.00159 2.07760 R26 2.08152 -0.00024 0.00000 -0.00177 -0.00178 2.07974 A1 2.07089 -0.00077 0.00000 -0.00282 -0.00309 2.06780 A2 2.09390 -0.00038 0.00000 -0.00572 -0.00522 2.08868 A3 2.17909 -0.00041 0.00000 -0.02913 -0.02934 2.14976 A4 1.78555 -0.00052 0.00000 -0.03729 -0.03744 1.74810 A5 2.10734 0.00118 0.00000 0.00666 0.00636 2.11370 A6 1.56705 0.00124 0.00000 0.00110 0.00110 1.56815 A7 1.77023 0.00114 0.00000 0.00113 0.00110 1.77133 A8 2.07046 -0.00078 0.00000 -0.00208 -0.00231 2.06816 A9 2.10818 0.00119 0.00000 0.00567 0.00545 2.11363 A10 1.56567 0.00123 0.00000 0.00215 0.00213 1.56781 A11 1.75437 0.00101 0.00000 0.00988 0.00995 1.76432 A12 2.09264 -0.00038 0.00000 -0.00500 -0.00459 2.08805 A13 2.17339 -0.00042 0.00000 -0.02701 -0.02714 2.14625 A14 1.77902 -0.00039 0.00000 -0.03508 -0.03507 1.74396 A15 2.11434 -0.00026 0.00000 0.00123 0.00110 2.11544 A16 2.09118 0.00014 0.00000 0.00222 0.00227 2.09345 A17 2.23438 0.00039 0.00000 -0.02543 -0.02539 2.20899 A18 2.00118 -0.00009 0.00000 0.00178 0.00174 2.00292 A19 1.27767 0.00002 0.00000 0.00334 0.00330 1.28097 A20 2.01576 0.00000 0.00000 0.00643 0.00631 2.02207 A21 1.75450 -0.00001 0.00000 0.01488 0.01480 1.76930 A22 1.52318 -0.00001 0.00000 0.01111 0.01114 1.53432 A23 1.46471 0.00002 0.00000 0.01346 0.01345 1.47816 A24 0.78833 -0.00004 0.00000 0.00505 0.00500 0.79333 A25 2.09253 0.00021 0.00000 0.00109 0.00112 2.09365 A26 2.11379 -0.00036 0.00000 0.00171 0.00170 2.11549 A27 2.23664 0.00026 0.00000 -0.02590 -0.02609 2.21056 A28 2.00149 -0.00008 0.00000 0.00184 0.00172 2.00321 A29 1.75657 -0.00001 0.00000 0.01398 0.01378 1.77036 A30 1.45103 -0.00012 0.00000 0.02023 0.02015 1.47118 A31 1.54095 0.00004 0.00000 0.00250 0.00255 1.54350 A32 2.00333 0.00029 0.00000 0.01224 0.01202 2.01535 A33 1.25223 0.00014 0.00000 0.01536 0.01544 1.26767 A34 0.79097 0.00008 0.00000 0.00340 0.00334 0.79430 A35 0.86510 -0.00030 0.00000 0.00549 0.00544 0.87054 A36 2.09353 0.00003 0.00000 0.00919 0.00909 2.10262 A37 1.57854 -0.00116 0.00000 -0.00274 -0.00278 1.57576 A38 1.91252 -0.00109 0.00000 0.00378 0.00368 1.91620 A39 1.29119 0.00029 0.00000 0.00543 0.00539 1.29658 A40 2.09138 0.00033 0.00000 -0.02852 -0.02854 2.06283 A41 1.71087 -0.00068 0.00000 0.00450 0.00445 1.71532 A42 2.00606 -0.00002 0.00000 0.00337 0.00333 2.00939 A43 2.08305 0.00075 0.00000 0.00992 0.00983 2.09288 A44 2.09713 -0.00049 0.00000 -0.00201 -0.00225 2.09488 A45 0.86469 -0.00020 0.00000 0.00569 0.00567 0.87036 A46 1.57166 -0.00131 0.00000 -0.00021 -0.00023 1.57143 A47 2.08619 0.00023 0.00000 0.01348 0.01331 2.09949 A48 1.92260 -0.00116 0.00000 -0.00239 -0.00266 1.91994 A49 1.73787 -0.00074 0.00000 -0.01047 -0.01059 1.72728 A50 2.07406 0.00031 0.00000 -0.01757 -0.01777 2.05629 A51 1.27197 0.00035 0.00000 0.01494 0.01505 1.28702 A52 2.09683 -0.00040 0.00000 -0.00110 -0.00127 2.09556 A53 2.08559 0.00064 0.00000 0.00725 0.00722 2.09281 A54 2.00654 -0.00001 0.00000 0.00317 0.00311 2.00966 D1 0.00338 0.00001 0.00000 -0.00261 -0.00261 0.00076 D2 -2.97290 -0.00018 0.00000 0.00758 0.00756 -2.96535 D3 -2.26575 0.00000 0.00000 0.02991 0.03001 -2.23575 D4 -1.91529 0.00013 0.00000 0.03411 0.03409 -1.88120 D5 2.98566 0.00018 0.00000 -0.01653 -0.01652 2.96913 D6 0.00938 -0.00001 0.00000 -0.00635 -0.00636 0.00302 D7 0.71653 0.00017 0.00000 0.01599 0.01609 0.73262 D8 1.06699 0.00030 0.00000 0.02019 0.02018 1.08717 D9 2.28067 0.00003 0.00000 -0.03893 -0.03906 2.24161 D10 -0.69561 -0.00016 0.00000 -0.02874 -0.02889 -0.72450 D11 0.01154 0.00002 0.00000 -0.00641 -0.00644 0.00510 D12 0.36201 0.00015 0.00000 -0.00221 -0.00236 0.35965 D13 1.94051 -0.00020 0.00000 -0.04843 -0.04848 1.89203 D14 -1.03577 -0.00038 0.00000 -0.03824 -0.03831 -1.07408 D15 -0.32862 -0.00020 0.00000 -0.01591 -0.01586 -0.34448 D16 0.02184 -0.00007 0.00000 -0.01171 -0.01177 0.01007 D17 0.04737 -0.00062 0.00000 -0.02918 -0.02930 0.01807 D18 -2.66530 0.00002 0.00000 -0.04214 -0.04218 -2.70749 D19 2.03820 -0.00006 0.00000 -0.04935 -0.04910 1.98910 D20 -2.93282 -0.00075 0.00000 -0.01536 -0.01543 -2.94825 D21 0.63769 -0.00012 0.00000 -0.02832 -0.02832 0.60937 D22 -0.94199 -0.00020 0.00000 -0.03553 -0.03523 -0.97722 D23 -2.32407 0.00002 0.00000 -0.01898 -0.01886 -2.34293 D24 2.16874 -0.00018 0.00000 -0.00418 -0.00401 2.16473 D25 -1.94158 -0.00022 0.00000 0.00973 0.00999 -1.93159 D26 1.76749 0.00018 0.00000 -0.00184 -0.00197 1.76552 D27 -0.02289 -0.00002 0.00000 0.01295 0.01288 -0.01001 D28 2.14998 -0.00006 0.00000 0.02687 0.02688 2.17686 D29 -0.64708 0.00024 0.00000 0.03451 0.03449 -0.61259 D30 2.92652 0.00080 0.00000 0.02007 0.02008 2.94661 D31 0.96763 0.00030 0.00000 0.02400 0.02388 0.99151 D32 2.66191 0.00008 0.00000 0.04453 0.04455 2.70646 D33 -0.04767 0.00065 0.00000 0.03009 0.03014 -0.01753 D34 -2.00656 0.00014 0.00000 0.03402 0.03394 -1.97263 D35 -1.77149 -0.00017 0.00000 0.00546 0.00545 -1.76604 D36 -2.20042 -0.00013 0.00000 -0.00100 -0.00101 -2.20143 D37 -0.02292 -0.00002 0.00000 0.01298 0.01290 -0.01002 D38 2.32456 0.00002 0.00000 0.01937 0.01921 2.34378 D39 1.89563 0.00006 0.00000 0.01290 0.01276 1.90839 D40 -2.21006 0.00017 0.00000 0.02688 0.02666 -2.18339 D41 -3.07436 0.00072 0.00000 0.00504 0.00513 -3.06923 D42 1.95364 -0.00006 0.00000 -0.00084 -0.00086 1.95278 D43 3.03051 -0.00073 0.00000 0.01772 0.01756 3.04807 D44 -1.91697 0.00023 0.00000 -0.01738 -0.01734 -1.93430 D45 0.01174 -0.00004 0.00000 -0.00660 -0.00658 0.00516 D46 -0.37738 0.00048 0.00000 -0.01961 -0.01956 -0.39694 D47 -0.84104 0.00036 0.00000 -0.01391 -0.01382 -0.85486 D48 1.45521 -0.00020 0.00000 -0.04854 -0.04841 1.40680 D49 -2.16162 0.00034 0.00000 -0.02563 -0.02554 -2.18716 D50 0.41820 -0.00063 0.00000 -0.00248 -0.00255 0.41565 D51 0.02908 -0.00011 0.00000 -0.01550 -0.01553 0.01355 D52 -0.43458 -0.00023 0.00000 -0.00979 -0.00979 -0.44436 D53 1.86168 -0.00079 0.00000 -0.04442 -0.04438 1.81730 D54 -1.75516 -0.00025 0.00000 -0.02152 -0.02151 -1.77666 D55 0.86980 -0.00048 0.00000 -0.00201 -0.00208 0.86773 D56 0.48068 0.00004 0.00000 -0.01503 -0.01505 0.46563 D57 0.01702 -0.00008 0.00000 -0.00933 -0.00931 0.00771 D58 2.31328 -0.00064 0.00000 -0.04395 -0.04390 2.26937 D59 -1.30356 -0.00010 0.00000 -0.02105 -0.02103 -1.32459 D60 2.19776 -0.00050 0.00000 0.00672 0.00667 2.20443 D61 1.80864 0.00001 0.00000 -0.00629 -0.00631 1.80232 D62 1.34498 -0.00011 0.00000 -0.00059 -0.00057 1.34441 D63 -2.64195 -0.00066 0.00000 -0.03522 -0.03516 -2.67711 D64 0.02440 -0.00013 0.00000 -0.01231 -0.01229 0.01211 D65 -1.42561 0.00004 0.00000 0.03394 0.03385 -1.39176 D66 -1.81474 0.00055 0.00000 0.02092 0.02087 -1.79386 D67 -2.27839 0.00043 0.00000 0.02663 0.02662 -2.25178 D68 0.01786 -0.00012 0.00000 -0.00800 -0.00797 0.00988 D69 2.68421 0.00041 0.00000 0.01490 0.01490 2.69911 Item Value Threshold Converged? Maximum Force 0.011314 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.097294 0.001800 NO RMS Displacement 0.018874 0.001200 NO Predicted change in Energy=-4.383943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063026 0.059805 -0.146908 2 1 0 2.160866 0.001655 -0.074550 3 6 0 0.303603 -0.233545 0.989685 4 1 0 0.830420 -0.511461 1.916528 5 6 0 -1.069190 -0.380505 0.913129 6 1 0 -1.670243 0.227718 0.219466 7 1 0 -1.625762 -0.788194 1.768432 8 6 0 0.466034 0.216069 -1.383965 9 1 0 1.085742 0.264479 -2.290115 10 1 0 -0.531595 0.670883 -1.482508 11 6 0 -1.167533 -1.995503 -0.458004 12 1 0 -2.264985 -1.916677 -0.484957 13 1 0 -0.767559 -2.690162 0.294887 14 6 0 -0.426778 -1.697010 -1.586903 15 1 0 0.558565 -2.160781 -1.737693 16 1 0 -0.935479 -1.370247 -2.506501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101757 0.000000 3 C 1.398077 2.153448 0.000000 4 H 2.153653 2.449034 1.101732 0.000000 5 C 2.421548 3.399237 1.382758 2.152319 0.000000 6 H 2.762822 3.849018 2.168425 3.111225 1.101075 7 H 3.408403 4.284739 2.153261 2.476155 1.098875 8 C 1.382435 2.152439 2.421311 3.399314 2.826562 9 H 2.153078 2.476630 3.408351 4.285221 3.914142 10 H 2.167962 3.111198 2.761754 3.847918 2.670862 11 C 3.049011 3.900502 2.713769 3.439855 2.120824 12 H 3.885410 4.841134 3.406632 4.162126 2.396746 13 H 3.332948 3.994751 2.768592 3.151190 2.409921 14 C 2.716524 3.445080 3.051883 3.906419 2.897592 15 H 2.777783 3.163786 3.349303 4.018394 3.584107 16 H 3.406868 4.169395 3.879527 4.839328 3.562490 6 7 8 9 10 6 H 0.000000 7 H 1.852930 0.000000 8 C 2.671106 3.914302 0.000000 9 H 3.727573 4.993213 1.098858 0.000000 10 H 2.095145 3.727562 1.100832 1.852882 0.000000 11 C 2.377897 2.573827 2.901206 3.679865 2.926371 12 H 2.334172 2.599969 3.579844 4.386731 3.270354 13 H 3.055249 2.554472 3.575818 4.341298 3.809388 14 C 2.917834 3.677198 2.120889 2.574813 2.372510 15 H 3.808278 4.352952 2.404808 2.542631 3.044978 16 H 3.244112 4.369247 2.395981 2.608542 2.319029 11 12 13 14 15 11 C 0.000000 12 H 1.100609 0.000000 13 H 1.099715 1.857072 0.000000 14 C 1.382834 2.154424 2.154905 0.000000 15 H 2.155072 3.098607 2.483995 1.099418 0.000000 16 H 2.154329 2.480486 3.101313 1.100550 1.856927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258271 0.695889 -0.289574 2 1 0 1.848463 1.218055 -1.059563 3 6 0 1.255828 -0.702181 -0.285733 4 1 0 1.844642 -1.230965 -1.052217 5 6 0 0.380586 -1.412743 0.514939 6 1 0 0.092124 -1.044440 1.511688 7 1 0 0.263733 -2.496136 0.373058 8 6 0 0.388179 1.413804 0.509591 9 1 0 0.275734 2.497053 0.363245 10 1 0 0.099130 1.050690 1.507805 11 6 0 -1.457752 -0.689242 -0.256395 12 1 0 -2.010199 -1.243828 0.517282 13 1 0 -1.303087 -1.232677 -1.199862 14 6 0 -1.457907 0.693555 -0.246304 15 1 0 -1.312756 1.251239 -1.182595 16 1 0 -2.001014 1.236517 0.542010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785740 3.8474710 2.4506664 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1464973305 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111677891710 A.U. after 12 cycles Convg = 0.6110D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897416 -0.000001848 0.000542232 2 1 -0.000066199 -0.000168489 0.000030584 3 6 -0.000167175 0.000112673 -0.001000169 4 1 0.000079577 -0.000126128 -0.000131890 5 6 0.000421270 -0.000503185 -0.000202040 6 1 0.000149372 -0.000574752 -0.000108099 7 1 -0.000035928 0.000128636 0.000060182 8 6 0.000080745 -0.000576184 0.000123210 9 1 -0.000007439 0.000117842 -0.000024464 10 1 0.000006995 -0.000267563 -0.000020484 11 6 -0.000480351 0.000279448 0.000470044 12 1 0.000252185 0.000509632 0.000272636 13 1 0.000133936 0.000290171 0.000097758 14 6 0.000124351 0.000396257 -0.000522572 15 1 0.000297896 0.000238234 0.000240074 16 1 0.000108181 0.000145254 0.000172998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000169 RMS 0.000331091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000980897 RMS 0.000127509 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04906 0.00153 0.00521 0.00701 0.00825 Eigenvalues --- 0.00979 0.01164 0.01394 0.01491 0.01627 Eigenvalues --- 0.01775 0.02201 0.02498 0.02747 0.02824 Eigenvalues --- 0.03015 0.03158 0.03256 0.03808 0.04043 Eigenvalues --- 0.05205 0.05327 0.05582 0.05774 0.06672 Eigenvalues --- 0.07541 0.08895 0.09727 0.27332 0.28425 Eigenvalues --- 0.29350 0.30541 0.32560 0.33685 0.35129 Eigenvalues --- 0.39942 0.40160 0.41284 0.41683 0.48410 Eigenvalues --- 0.49407 0.68772 Eigenvectors required to have negative eigenvalues: R12 R18 D29 R13 D21 1 0.40703 0.35037 0.20169 0.19178 -0.18224 R15 R19 R14 R20 R2 1 0.17485 0.17187 0.17105 0.17062 0.16709 RFO step: Lambda0=3.280070903D-06 Lambda=-3.96436480D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00368892 RMS(Int)= 0.00001219 Iteration 2 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08202 -0.00006 0.00000 0.00009 0.00009 2.08210 R2 2.64198 -0.00098 0.00000 -0.00089 -0.00089 2.64110 R3 2.61242 -0.00023 0.00000 -0.00076 -0.00076 2.61166 R4 5.13349 -0.00017 0.00000 -0.00998 -0.00998 5.12350 R5 5.24925 -0.00006 0.00000 -0.02176 -0.02177 5.22748 R6 2.08197 -0.00004 0.00000 0.00010 0.00010 2.08207 R7 2.61303 -0.00041 0.00000 -0.00177 -0.00177 2.61127 R8 5.12828 -0.00024 0.00000 -0.00942 -0.00942 5.11886 R9 5.23188 -0.00013 0.00000 -0.01907 -0.01907 5.21281 R10 2.08073 -0.00012 0.00000 -0.00041 -0.00041 2.08032 R11 2.07657 0.00002 0.00000 0.00000 0.00000 2.07657 R12 4.00778 -0.00020 0.00000 -0.00075 -0.00075 4.00702 R13 4.52919 -0.00026 0.00000 -0.00827 -0.00827 4.52093 R14 4.55409 -0.00015 0.00000 -0.01208 -0.01208 4.54201 R15 4.49357 -0.00041 0.00000 -0.00849 -0.00849 4.48508 R16 2.07654 0.00002 0.00000 0.00003 0.00003 2.07657 R17 2.08027 -0.00002 0.00000 -0.00005 -0.00005 2.08023 R18 4.00790 -0.00019 0.00000 -0.00311 -0.00312 4.00478 R19 4.54443 -0.00008 0.00000 -0.00771 -0.00771 4.53672 R20 4.52775 -0.00014 0.00000 -0.00538 -0.00538 4.52237 R21 4.48339 -0.00024 0.00000 -0.00531 -0.00531 4.47808 R22 2.07985 -0.00013 0.00000 -0.00051 -0.00051 2.07934 R23 2.07816 0.00002 0.00000 -0.00026 -0.00025 2.07791 R24 2.61318 0.00032 0.00000 0.00020 0.00019 2.61337 R25 2.07760 0.00013 0.00000 0.00048 0.00049 2.07809 R26 2.07974 -0.00011 0.00000 -0.00059 -0.00059 2.07915 A1 2.06780 -0.00011 0.00000 -0.00169 -0.00170 2.06610 A2 2.08868 -0.00004 0.00000 0.00007 0.00008 2.08875 A3 2.14976 -0.00003 0.00000 -0.00372 -0.00372 2.14603 A4 1.74810 -0.00006 0.00000 -0.00516 -0.00516 1.74294 A5 2.11370 0.00014 0.00000 0.00112 0.00111 2.11481 A6 1.56815 0.00013 0.00000 -0.00008 -0.00008 1.56806 A7 1.77133 0.00011 0.00000 -0.00109 -0.00110 1.77023 A8 2.06816 -0.00012 0.00000 -0.00177 -0.00178 2.06638 A9 2.11363 0.00015 0.00000 0.00118 0.00117 2.11481 A10 1.56781 0.00013 0.00000 0.00031 0.00030 1.56811 A11 1.76432 0.00010 0.00000 0.00254 0.00253 1.76685 A12 2.08805 -0.00003 0.00000 0.00040 0.00042 2.08846 A13 2.14625 -0.00002 0.00000 -0.00317 -0.00317 2.14308 A14 1.74396 -0.00004 0.00000 -0.00456 -0.00455 1.73940 A15 2.11544 -0.00001 0.00000 0.00043 0.00042 2.11586 A16 2.09345 0.00005 0.00000 0.00120 0.00120 2.09465 A17 2.20899 0.00008 0.00000 -0.00314 -0.00314 2.20584 A18 2.00292 -0.00005 0.00000 -0.00015 -0.00015 2.00277 A19 1.28097 -0.00011 0.00000 -0.00532 -0.00533 1.27564 A20 2.02207 -0.00008 0.00000 -0.00283 -0.00283 2.01924 A21 1.76930 0.00002 0.00000 0.00424 0.00424 1.77354 A22 1.53432 0.00001 0.00000 0.00428 0.00429 1.53861 A23 1.47816 0.00002 0.00000 0.00314 0.00314 1.48130 A24 0.79333 0.00002 0.00000 0.00236 0.00236 0.79570 A25 2.09365 0.00008 0.00000 0.00066 0.00066 2.09430 A26 2.11549 -0.00004 0.00000 0.00058 0.00058 2.11608 A27 2.21056 0.00005 0.00000 -0.00258 -0.00258 2.20797 A28 2.00321 -0.00006 0.00000 -0.00062 -0.00062 2.00259 A29 1.77036 0.00001 0.00000 0.00330 0.00330 1.77365 A30 1.47118 0.00001 0.00000 0.00522 0.00522 1.47640 A31 1.54350 0.00000 0.00000 0.00047 0.00047 1.54397 A32 2.01535 0.00001 0.00000 0.00044 0.00043 2.01578 A33 1.26767 -0.00004 0.00000 0.00039 0.00040 1.26807 A34 0.79430 0.00004 0.00000 0.00177 0.00177 0.79607 A35 0.87054 -0.00005 0.00000 0.00143 0.00143 0.87197 A36 2.10262 -0.00009 0.00000 -0.00315 -0.00315 2.09947 A37 1.57576 -0.00010 0.00000 -0.00050 -0.00050 1.57525 A38 1.91620 -0.00010 0.00000 0.00180 0.00180 1.91800 A39 1.29658 -0.00004 0.00000 -0.00524 -0.00524 1.29134 A40 2.06283 0.00002 0.00000 -0.00537 -0.00537 2.05747 A41 1.71532 -0.00004 0.00000 0.00256 0.00256 1.71788 A42 2.00939 0.00003 0.00000 0.00239 0.00237 2.01176 A43 2.09288 0.00011 0.00000 0.00162 0.00161 2.09449 A44 2.09488 -0.00009 0.00000 -0.00034 -0.00035 2.09454 A45 0.87036 -0.00003 0.00000 0.00161 0.00162 0.87197 A46 1.57143 -0.00015 0.00000 0.00032 0.00032 1.57175 A47 2.09949 -0.00001 0.00000 0.00035 0.00034 2.09984 A48 1.91994 -0.00013 0.00000 -0.00067 -0.00068 1.91925 A49 1.72728 -0.00007 0.00000 -0.00290 -0.00290 1.72438 A50 2.05629 0.00003 0.00000 -0.00139 -0.00140 2.05489 A51 1.28702 0.00001 0.00000 0.00041 0.00042 1.28744 A52 2.09556 -0.00010 0.00000 -0.00079 -0.00079 2.09477 A53 2.09281 0.00009 0.00000 0.00083 0.00083 2.09364 A54 2.00966 0.00005 0.00000 0.00216 0.00215 2.01181 D1 0.00076 0.00001 0.00000 -0.00149 -0.00150 -0.00073 D2 -2.96535 0.00001 0.00000 -0.00030 -0.00031 -2.96565 D3 -2.23575 0.00000 0.00000 0.00289 0.00289 -2.23285 D4 -1.88120 0.00004 0.00000 0.00305 0.00304 -1.87816 D5 2.96913 -0.00001 0.00000 -0.00479 -0.00479 2.96434 D6 0.00302 -0.00001 0.00000 -0.00360 -0.00361 -0.00058 D7 0.73262 -0.00002 0.00000 -0.00040 -0.00040 0.73222 D8 1.08717 0.00002 0.00000 -0.00025 -0.00026 1.08691 D9 2.24161 0.00001 0.00000 -0.00678 -0.00679 2.23483 D10 -0.72450 0.00002 0.00000 -0.00560 -0.00560 -0.73010 D11 0.00510 0.00000 0.00000 -0.00240 -0.00240 0.00270 D12 0.35965 0.00004 0.00000 -0.00225 -0.00225 0.35740 D13 1.89203 -0.00004 0.00000 -0.00906 -0.00906 1.88297 D14 -1.07408 -0.00004 0.00000 -0.00788 -0.00788 -1.08196 D15 -0.34448 -0.00005 0.00000 -0.00468 -0.00467 -0.34915 D16 0.01007 -0.00001 0.00000 -0.00452 -0.00453 0.00554 D17 0.01807 -0.00011 0.00000 -0.00637 -0.00637 0.01170 D18 -2.70749 -0.00003 0.00000 -0.00797 -0.00797 -2.71546 D19 1.98910 0.00002 0.00000 -0.00736 -0.00737 1.98174 D20 -2.94825 -0.00008 0.00000 -0.00286 -0.00286 -2.95111 D21 0.60937 -0.00001 0.00000 -0.00446 -0.00446 0.60491 D22 -0.97722 0.00005 0.00000 -0.00386 -0.00386 -0.98108 D23 -2.34293 0.00000 0.00000 -0.00354 -0.00354 -2.34646 D24 2.16473 -0.00005 0.00000 0.00084 0.00084 2.16557 D25 -1.93159 -0.00005 0.00000 0.00224 0.00224 -1.92935 D26 1.76552 0.00004 0.00000 0.00034 0.00034 1.76586 D27 -0.01001 0.00000 0.00000 0.00473 0.00472 -0.00529 D28 2.17686 0.00000 0.00000 0.00612 0.00611 2.18297 D29 -0.61259 0.00006 0.00000 0.00940 0.00940 -0.60319 D30 2.94661 0.00010 0.00000 0.00530 0.00530 2.95191 D31 0.99151 -0.00004 0.00000 0.00032 0.00032 0.99183 D32 2.70646 0.00007 0.00000 0.01082 0.01082 2.71728 D33 -0.01753 0.00012 0.00000 0.00672 0.00672 -0.01081 D34 -1.97263 -0.00003 0.00000 0.00174 0.00174 -1.97089 D35 -1.76604 -0.00005 0.00000 0.00115 0.00115 -1.76489 D36 -2.20143 -0.00002 0.00000 0.00444 0.00444 -2.19699 D37 -0.01002 0.00000 0.00000 0.00473 0.00473 -0.00530 D38 2.34378 0.00002 0.00000 0.00457 0.00456 2.34834 D39 1.90839 0.00004 0.00000 0.00786 0.00786 1.91624 D40 -2.18339 0.00006 0.00000 0.00815 0.00814 -2.17525 D41 -3.06923 0.00007 0.00000 0.00254 0.00254 -3.06669 D42 1.95278 0.00001 0.00000 -0.00277 -0.00276 1.95002 D43 3.04807 -0.00006 0.00000 0.00556 0.00555 3.05362 D44 -1.93430 0.00000 0.00000 -0.00496 -0.00496 -1.93926 D45 0.00516 0.00000 0.00000 -0.00243 -0.00243 0.00273 D46 -0.39694 0.00009 0.00000 -0.00506 -0.00506 -0.40200 D47 -0.85486 0.00005 0.00000 -0.00453 -0.00453 -0.85939 D48 1.40680 -0.00004 0.00000 -0.00949 -0.00948 1.39732 D49 -2.18716 0.00008 0.00000 -0.00342 -0.00342 -2.19058 D50 0.41565 -0.00011 0.00000 -0.00295 -0.00296 0.41270 D51 0.01355 -0.00002 0.00000 -0.00558 -0.00559 0.00796 D52 -0.44436 -0.00006 0.00000 -0.00506 -0.00506 -0.44942 D53 1.81730 -0.00015 0.00000 -0.01001 -0.01001 1.80729 D54 -1.77666 -0.00003 0.00000 -0.00395 -0.00395 -1.78061 D55 0.86773 -0.00007 0.00000 -0.00137 -0.00137 0.86636 D56 0.46563 0.00002 0.00000 -0.00400 -0.00400 0.46162 D57 0.00771 -0.00002 0.00000 -0.00347 -0.00347 0.00424 D58 2.26937 -0.00011 0.00000 -0.00843 -0.00843 2.26095 D59 -1.32459 0.00001 0.00000 -0.00236 -0.00236 -1.32695 D60 2.20443 -0.00013 0.00000 -0.00597 -0.00598 2.19845 D61 1.80232 -0.00005 0.00000 -0.00860 -0.00861 1.79372 D62 1.34441 -0.00008 0.00000 -0.00808 -0.00808 1.33633 D63 -2.67711 -0.00017 0.00000 -0.01303 -0.01303 -2.69015 D64 0.01211 -0.00006 0.00000 -0.00697 -0.00697 0.00514 D65 -1.39176 0.00000 0.00000 0.00379 0.00378 -1.38798 D66 -1.79386 0.00008 0.00000 0.00115 0.00115 -1.79271 D67 -2.25178 0.00004 0.00000 0.00168 0.00168 -2.25009 D68 0.00988 -0.00004 0.00000 -0.00327 -0.00327 0.00661 D69 2.69911 0.00007 0.00000 0.00279 0.00279 2.70190 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.017407 0.001800 NO RMS Displacement 0.003688 0.001200 NO Predicted change in Energy=-1.825653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060479 0.058406 -0.148810 2 1 0 2.158211 -0.002929 -0.076768 3 6 0 0.302629 -0.237143 0.987687 4 1 0 0.832122 -0.520672 1.911362 5 6 0 -1.069783 -0.380647 0.914713 6 1 0 -1.670788 0.224876 0.218994 7 1 0 -1.626467 -0.785321 1.771374 8 6 0 0.463679 0.216732 -1.385247 9 1 0 1.082994 0.269753 -2.291424 10 1 0 -0.535774 0.667575 -1.483277 11 6 0 -1.167631 -1.993456 -0.458416 12 1 0 -2.264432 -1.909385 -0.485006 13 1 0 -0.768081 -2.684086 0.298202 14 6 0 -0.423771 -1.697245 -1.586001 15 1 0 0.564814 -2.157047 -1.729413 16 1 0 -0.929069 -1.372886 -2.507948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101802 0.000000 3 C 1.397608 2.152000 0.000000 4 H 2.152158 2.445246 1.101783 0.000000 5 C 2.421129 3.397889 1.381823 2.151780 0.000000 6 H 2.760944 3.847155 2.167654 3.111994 1.100858 7 H 3.408615 4.283871 2.153155 2.476751 1.098875 8 C 1.382033 2.152163 2.421313 3.398109 2.828106 9 H 2.153130 2.476924 3.408589 4.283820 3.916220 10 H 2.167929 3.112138 2.761720 3.847941 2.671010 11 C 3.044744 3.894750 2.708784 3.432775 2.120426 12 H 3.878177 4.833322 3.399267 4.154485 2.392371 13 H 3.326366 3.986526 2.758503 3.137402 2.403526 14 C 2.711241 3.437313 3.046871 3.897837 2.899022 15 H 2.766265 3.148075 3.337275 4.000552 3.580350 16 H 3.401827 4.161576 3.876397 4.833048 3.566363 6 7 8 9 10 6 H 0.000000 7 H 1.852660 0.000000 8 C 2.670132 3.916258 0.000000 9 H 3.726597 4.996067 1.098871 0.000000 10 H 2.093314 3.727369 1.100808 1.852505 0.000000 11 C 2.373403 2.577224 2.899158 3.680672 2.920731 12 H 2.324456 2.600341 3.573988 4.383725 3.259682 13 H 3.046836 2.551934 3.572951 4.342558 3.802798 14 C 2.916780 3.681039 2.119240 2.576247 2.369699 15 H 3.803651 4.351880 2.400730 2.544352 3.041442 16 H 3.246414 4.375408 2.393134 2.606443 2.316919 11 12 13 14 15 11 C 0.000000 12 H 1.100339 0.000000 13 H 1.099582 1.858129 0.000000 14 C 1.382938 2.155278 2.154675 0.000000 15 H 2.154893 3.100729 2.483064 1.099675 0.000000 16 H 2.154669 2.482603 3.101555 1.100237 1.858147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251226 0.703580 -0.288445 2 1 0 1.835957 1.228869 -1.060539 3 6 0 1.256880 -0.694016 -0.287051 4 1 0 1.845188 -1.216359 -1.058400 5 6 0 0.390341 -1.411922 0.514920 6 1 0 0.096560 -1.044220 1.510097 7 1 0 0.282940 -2.496554 0.375049 8 6 0 0.378301 1.416157 0.511711 9 1 0 0.261906 2.499465 0.368832 10 1 0 0.088044 1.049077 1.508095 11 6 0 -1.451713 -0.697660 -0.255064 12 1 0 -1.996830 -1.254432 0.521852 13 1 0 -1.289078 -1.242598 -1.196167 14 6 0 -1.459667 0.685241 -0.249087 15 1 0 -1.309579 1.240362 -1.186424 16 1 0 -2.007313 1.228110 0.535705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3747749 3.8590844 2.4553473 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995564240 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111657579802 A.U. after 11 cycles Convg = 0.8833D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146899 0.000044072 -0.000067563 2 1 0.000004021 -0.000021387 -0.000054321 3 6 0.000016180 0.000130566 -0.000081977 4 1 0.000008156 -0.000004627 0.000025831 5 6 0.000021394 -0.000065092 -0.000006130 6 1 0.000007709 -0.000220136 -0.000025498 7 1 0.000006338 -0.000000807 -0.000009080 8 6 0.000114167 0.000009394 0.000182125 9 1 0.000005272 0.000005079 -0.000006608 10 1 0.000016326 -0.000078786 -0.000006444 11 6 -0.000121192 0.000111441 -0.000079371 12 1 0.000122660 0.000148989 0.000058926 13 1 -0.000006706 -0.000042134 0.000004877 14 6 -0.000092798 -0.000108518 0.000016253 15 1 0.000003758 0.000049652 0.000044154 16 1 0.000041616 0.000042292 0.000004825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220136 RMS 0.000074696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165121 RMS 0.000027970 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05254 0.00116 0.00486 0.00713 0.00826 Eigenvalues --- 0.01001 0.01162 0.01351 0.01434 0.01498 Eigenvalues --- 0.01699 0.02188 0.02497 0.02747 0.02820 Eigenvalues --- 0.02954 0.03119 0.03236 0.03813 0.04044 Eigenvalues --- 0.05207 0.05333 0.05588 0.05773 0.06685 Eigenvalues --- 0.07569 0.08906 0.09714 0.27355 0.28446 Eigenvalues --- 0.29372 0.30603 0.32933 0.33702 0.35443 Eigenvalues --- 0.39946 0.40166 0.41285 0.41734 0.48486 Eigenvalues --- 0.49573 0.68891 Eigenvectors required to have negative eigenvalues: R12 R18 R13 D29 R15 1 0.40998 0.34750 0.19945 0.19883 0.18347 D21 R19 R14 R20 R2 1 -0.17657 0.17336 0.17326 0.17217 0.17211 RFO step: Lambda0=1.051965199D-09 Lambda=-3.99522482D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143352 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08210 0.00000 0.00000 0.00009 0.00009 2.08220 R2 2.64110 -0.00007 0.00000 -0.00032 -0.00032 2.64078 R3 2.61166 -0.00017 0.00000 -0.00057 -0.00057 2.61109 R4 5.12350 -0.00001 0.00000 0.00040 0.00040 5.12390 R5 5.22748 -0.00002 0.00000 0.00008 0.00008 5.22756 R6 2.08207 0.00003 0.00000 0.00007 0.00007 2.08214 R7 2.61127 -0.00004 0.00000 0.00004 0.00004 2.61131 R8 5.11886 0.00001 0.00000 0.00215 0.00215 5.12101 R9 5.21281 0.00005 0.00000 0.00602 0.00602 5.21884 R10 2.08032 -0.00005 0.00000 0.00008 0.00008 2.08040 R11 2.07657 -0.00001 0.00000 0.00002 0.00002 2.07660 R12 4.00702 -0.00002 0.00000 -0.00215 -0.00215 4.00487 R13 4.52093 -0.00008 0.00000 -0.00350 -0.00350 4.51742 R14 4.54201 -0.00001 0.00000 -0.00183 -0.00182 4.54018 R15 4.48508 -0.00013 0.00000 -0.00692 -0.00692 4.47816 R16 2.07657 0.00001 0.00000 0.00000 0.00000 2.07657 R17 2.08023 -0.00001 0.00000 -0.00020 -0.00020 2.08002 R18 4.00478 0.00003 0.00000 0.00114 0.00114 4.00593 R19 4.53672 0.00000 0.00000 0.00200 0.00201 4.53873 R20 4.52237 0.00001 0.00000 -0.00371 -0.00371 4.51866 R21 4.47808 -0.00004 0.00000 -0.00175 -0.00175 4.47634 R22 2.07934 -0.00008 0.00000 -0.00018 -0.00018 2.07916 R23 2.07791 0.00003 0.00000 -0.00012 -0.00012 2.07779 R24 2.61337 -0.00007 0.00000 -0.00004 -0.00004 2.61334 R25 2.07809 -0.00001 0.00000 0.00005 0.00005 2.07814 R26 2.07915 -0.00002 0.00000 -0.00004 -0.00004 2.07911 A1 2.06610 0.00001 0.00000 0.00011 0.00011 2.06622 A2 2.08875 -0.00002 0.00000 -0.00061 -0.00061 2.08814 A3 2.14603 -0.00001 0.00000 -0.00029 -0.00029 2.14574 A4 1.74294 -0.00001 0.00000 -0.00025 -0.00024 1.74270 A5 2.11481 0.00001 0.00000 0.00045 0.00045 2.11526 A6 1.56806 0.00000 0.00000 -0.00011 -0.00011 1.56795 A7 1.77023 -0.00001 0.00000 -0.00082 -0.00082 1.76940 A8 2.06638 0.00000 0.00000 -0.00014 -0.00014 2.06624 A9 2.11481 0.00001 0.00000 0.00022 0.00021 2.11502 A10 1.56811 0.00000 0.00000 0.00017 0.00017 1.56828 A11 1.76685 0.00000 0.00000 0.00067 0.00067 1.76753 A12 2.08846 -0.00001 0.00000 -0.00018 -0.00017 2.08829 A13 2.14308 0.00001 0.00000 0.00114 0.00114 2.14421 A14 1.73940 0.00000 0.00000 0.00148 0.00148 1.74088 A15 2.11586 0.00002 0.00000 0.00064 0.00064 2.11650 A16 2.09465 0.00001 0.00000 -0.00033 -0.00033 2.09432 A17 2.20584 0.00001 0.00000 0.00211 0.00210 2.20795 A18 2.00277 -0.00002 0.00000 -0.00033 -0.00033 2.00244 A19 1.27564 -0.00006 0.00000 -0.00441 -0.00441 1.27122 A20 2.01924 -0.00005 0.00000 -0.00296 -0.00296 2.01628 A21 1.77354 0.00000 0.00000 0.00067 0.00067 1.77420 A22 1.53861 0.00001 0.00000 0.00185 0.00185 1.54046 A23 1.48130 -0.00001 0.00000 -0.00066 -0.00066 1.48065 A24 0.79570 0.00000 0.00000 0.00052 0.00052 0.79622 A25 2.09430 0.00000 0.00000 0.00019 0.00019 2.09449 A26 2.11608 0.00001 0.00000 -0.00025 -0.00025 2.11583 A27 2.20797 0.00003 0.00000 0.00038 0.00038 2.20835 A28 2.00259 0.00000 0.00000 0.00032 0.00032 2.00291 A29 1.77365 0.00000 0.00000 0.00084 0.00084 1.77449 A30 1.47640 0.00000 0.00000 0.00157 0.00157 1.47797 A31 1.54397 0.00000 0.00000 -0.00008 -0.00008 1.54390 A32 2.01578 -0.00003 0.00000 -0.00143 -0.00143 2.01435 A33 1.26807 -0.00003 0.00000 -0.00093 -0.00093 1.26714 A34 0.79607 -0.00001 0.00000 0.00023 0.00023 0.79629 A35 0.87197 0.00000 0.00000 0.00039 0.00039 0.87236 A36 2.09947 -0.00003 0.00000 -0.00147 -0.00147 2.09800 A37 1.57525 -0.00001 0.00000 -0.00084 -0.00084 1.57441 A38 1.91800 0.00000 0.00000 0.00027 0.00026 1.91826 A39 1.29134 -0.00003 0.00000 -0.00292 -0.00291 1.28843 A40 2.05747 0.00000 0.00000 0.00042 0.00042 2.05788 A41 1.71788 0.00002 0.00000 0.00151 0.00151 1.71938 A42 2.01176 0.00001 0.00000 0.00032 0.00032 2.01209 A43 2.09449 0.00002 0.00000 -0.00017 -0.00017 2.09433 A44 2.09454 -0.00002 0.00000 0.00006 0.00006 2.09460 A45 0.87197 -0.00003 0.00000 -0.00016 -0.00016 0.87182 A46 1.57175 0.00001 0.00000 0.00079 0.00079 1.57253 A47 2.09984 -0.00004 0.00000 -0.00264 -0.00264 2.09720 A48 1.91925 -0.00001 0.00000 0.00008 0.00008 1.91934 A49 1.72438 0.00000 0.00000 -0.00087 -0.00087 1.72351 A50 2.05489 -0.00001 0.00000 0.00087 0.00087 2.05576 A51 1.28744 0.00000 0.00000 -0.00181 -0.00180 1.28563 A52 2.09477 -0.00001 0.00000 0.00000 0.00000 2.09477 A53 2.09364 0.00002 0.00000 0.00056 0.00056 2.09420 A54 2.01181 0.00000 0.00000 0.00026 0.00026 2.01207 D1 -0.00073 0.00001 0.00000 0.00082 0.00082 0.00009 D2 -2.96565 0.00003 0.00000 0.00147 0.00147 -2.96418 D3 -2.23285 0.00000 0.00000 -0.00061 -0.00061 -2.23347 D4 -1.87816 0.00001 0.00000 -0.00132 -0.00132 -1.87948 D5 2.96434 0.00000 0.00000 0.00040 0.00040 2.96474 D6 -0.00058 0.00001 0.00000 0.00105 0.00105 0.00047 D7 0.73222 -0.00001 0.00000 -0.00103 -0.00103 0.73118 D8 1.08691 -0.00001 0.00000 -0.00174 -0.00174 1.08517 D9 2.23483 0.00000 0.00000 0.00044 0.00044 2.23526 D10 -0.73010 0.00002 0.00000 0.00109 0.00109 -0.72901 D11 0.00270 -0.00001 0.00000 -0.00100 -0.00100 0.00171 D12 0.35740 0.00000 0.00000 -0.00170 -0.00170 0.35569 D13 1.88297 0.00000 0.00000 0.00005 0.00005 1.88302 D14 -1.08196 0.00001 0.00000 0.00070 0.00070 -1.08125 D15 -0.34915 -0.00001 0.00000 -0.00139 -0.00138 -0.35054 D16 0.00554 -0.00001 0.00000 -0.00209 -0.00209 0.00345 D17 0.01170 -0.00001 0.00000 -0.00091 -0.00091 0.01079 D18 -2.71546 -0.00001 0.00000 -0.00172 -0.00172 -2.71718 D19 1.98174 0.00000 0.00000 -0.00048 -0.00048 1.98126 D20 -2.95111 0.00000 0.00000 -0.00056 -0.00056 -2.95167 D21 0.60491 0.00000 0.00000 -0.00137 -0.00137 0.60354 D22 -0.98108 0.00001 0.00000 -0.00013 -0.00013 -0.98120 D23 -2.34646 0.00001 0.00000 0.00008 0.00008 -2.34638 D24 2.16557 0.00002 0.00000 0.00188 0.00188 2.16745 D25 -1.92935 0.00003 0.00000 0.00203 0.00203 -1.92732 D26 1.76586 0.00000 0.00000 0.00015 0.00015 1.76601 D27 -0.00529 0.00001 0.00000 0.00195 0.00195 -0.00334 D28 2.18297 0.00003 0.00000 0.00211 0.00210 2.18508 D29 -0.60319 0.00001 0.00000 0.00007 0.00007 -0.60312 D30 2.95191 -0.00001 0.00000 0.00020 0.00020 2.95211 D31 0.99183 -0.00004 0.00000 -0.00427 -0.00428 0.98756 D32 2.71728 0.00003 0.00000 0.00072 0.00072 2.71800 D33 -0.01081 0.00001 0.00000 0.00086 0.00086 -0.00996 D34 -1.97089 -0.00003 0.00000 -0.00362 -0.00362 -1.97451 D35 -1.76489 -0.00002 0.00000 -0.00068 -0.00068 -1.76557 D36 -2.19699 0.00001 0.00000 0.00339 0.00339 -2.19360 D37 -0.00530 0.00001 0.00000 0.00196 0.00196 -0.00334 D38 2.34834 -0.00003 0.00000 -0.00114 -0.00114 2.34720 D39 1.91624 0.00001 0.00000 0.00293 0.00293 1.91917 D40 -2.17525 0.00001 0.00000 0.00150 0.00150 -2.17375 D41 -3.06669 0.00003 0.00000 0.00308 0.00308 -3.06361 D42 1.95002 -0.00001 0.00000 -0.00255 -0.00255 1.94748 D43 3.05362 0.00000 0.00000 0.00206 0.00206 3.05568 D44 -1.93926 -0.00002 0.00000 -0.00117 -0.00117 -1.94043 D45 0.00273 -0.00001 0.00000 -0.00101 -0.00101 0.00172 D46 -0.40200 0.00003 0.00000 -0.00144 -0.00144 -0.40344 D47 -0.85939 0.00002 0.00000 -0.00112 -0.00112 -0.86050 D48 1.39732 0.00000 0.00000 -0.00072 -0.00072 1.39660 D49 -2.19058 0.00003 0.00000 0.00144 0.00144 -2.18914 D50 0.41270 -0.00003 0.00000 -0.00255 -0.00255 0.41015 D51 0.00796 0.00000 0.00000 -0.00298 -0.00298 0.00498 D52 -0.44942 0.00000 0.00000 -0.00266 -0.00266 -0.45208 D53 1.80729 -0.00002 0.00000 -0.00226 -0.00226 1.80503 D54 -1.78061 0.00000 0.00000 -0.00010 -0.00010 -1.78071 D55 0.86636 -0.00002 0.00000 -0.00096 -0.00096 0.86540 D56 0.46162 0.00002 0.00000 -0.00139 -0.00139 0.46023 D57 0.00424 0.00001 0.00000 -0.00107 -0.00107 0.00317 D58 2.26095 -0.00001 0.00000 -0.00067 -0.00067 2.26028 D59 -1.32695 0.00002 0.00000 0.00149 0.00149 -1.32546 D60 2.19845 -0.00004 0.00000 -0.00348 -0.00349 2.19496 D61 1.79372 -0.00001 0.00000 -0.00392 -0.00392 1.78980 D62 1.33633 -0.00001 0.00000 -0.00360 -0.00360 1.33274 D63 -2.69015 -0.00003 0.00000 -0.00320 -0.00320 -2.69334 D64 0.00514 -0.00001 0.00000 -0.00104 -0.00104 0.00411 D65 -1.38798 -0.00002 0.00000 -0.00286 -0.00286 -1.39083 D66 -1.79271 0.00002 0.00000 -0.00329 -0.00329 -1.79600 D67 -2.25009 0.00001 0.00000 -0.00297 -0.00297 -2.25306 D68 0.00661 -0.00001 0.00000 -0.00257 -0.00257 0.00404 D69 2.70190 0.00002 0.00000 -0.00041 -0.00041 2.70149 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007473 0.001800 NO RMS Displacement 0.001433 0.001200 NO Predicted change in Energy=-1.997352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060401 0.059259 -0.149205 2 1 0 2.158238 -0.001677 -0.077686 3 6 0 0.303164 -0.236476 0.987445 4 1 0 0.833274 -0.519029 1.911107 5 6 0 -1.069062 -0.382199 0.914963 6 1 0 -1.671803 0.221445 0.219048 7 1 0 -1.624598 -0.786877 1.772383 8 6 0 0.463826 0.216940 -1.385495 9 1 0 1.083109 0.270698 -2.291653 10 1 0 -0.536331 0.665988 -1.483381 11 6 0 -1.168981 -1.992944 -0.458680 12 1 0 -2.265397 -1.905430 -0.486152 13 1 0 -0.771926 -2.685052 0.297811 14 6 0 -0.423409 -1.697893 -1.585415 15 1 0 0.565187 -2.158270 -1.727110 16 1 0 -0.926559 -1.371958 -2.507958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101851 0.000000 3 C 1.397441 2.151961 0.000000 4 H 2.151951 2.445093 1.101819 0.000000 5 C 2.421146 3.397884 1.381843 2.151722 0.000000 6 H 2.761676 3.847993 2.168091 3.112359 1.100900 7 H 3.408470 4.283590 2.152983 2.476312 1.098888 8 C 1.381729 2.151555 2.421206 3.397901 2.828572 9 H 2.152975 2.476236 3.408522 4.283606 3.916695 10 H 2.167417 3.111666 2.761191 3.847419 2.671058 11 C 3.045892 3.896241 2.709920 3.434726 2.119288 12 H 3.877431 4.833185 3.399176 4.155806 2.390518 13 H 3.329938 3.990910 2.761691 3.141822 2.402561 14 C 2.711452 3.437339 3.046843 3.898030 2.898242 15 H 2.766307 3.147905 3.336279 3.999451 3.578513 16 H 3.400015 4.159311 3.875484 4.832456 3.565994 6 7 8 9 10 6 H 0.000000 7 H 1.852509 0.000000 8 C 2.671234 3.916804 0.000000 9 H 3.727679 4.996652 1.098874 0.000000 10 H 2.094082 3.727618 1.100700 1.852605 0.000000 11 C 2.369739 2.576787 2.899764 3.681817 2.918934 12 H 2.318029 2.600532 3.572385 4.382677 3.255200 13 H 3.043634 2.550389 3.575215 4.345451 3.802318 14 C 2.915207 3.680708 2.119844 2.577541 2.368775 15 H 3.801934 4.349981 2.401791 2.546927 3.041247 16 H 3.245132 4.376173 2.391170 2.604587 2.314144 11 12 13 14 15 11 C 0.000000 12 H 1.100246 0.000000 13 H 1.099521 1.858189 0.000000 14 C 1.382918 2.155080 2.154643 0.000000 15 H 2.154898 3.100986 2.483079 1.099703 0.000000 16 H 2.154978 2.482897 3.101688 1.100218 1.858310 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255865 0.696270 -0.287570 2 1 0 1.843990 1.218382 -1.059311 3 6 0 1.253264 -0.701168 -0.286456 4 1 0 1.839484 -1.226707 -1.057273 5 6 0 0.381098 -1.414365 0.513650 6 1 0 0.087102 -1.045843 1.508506 7 1 0 0.268110 -2.498348 0.373053 8 6 0 0.386933 1.414200 0.511621 9 1 0 0.277667 2.498293 0.369045 10 1 0 0.092760 1.048231 1.507146 11 6 0 -1.456435 -0.689280 -0.253884 12 1 0 -2.003089 -1.240896 0.525494 13 1 0 -1.299333 -1.236954 -1.194267 14 6 0 -1.455330 0.693633 -0.250346 15 1 0 -1.301137 1.246118 -1.188606 16 1 0 -1.997921 1.241980 0.534122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3755394 3.8591035 2.4546860 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2020868592 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111655284688 A.U. after 11 cycles Convg = 0.9441D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145132 0.000024142 -0.000080865 2 1 0.000009603 0.000004063 0.000002744 3 6 -0.000146249 -0.000007189 0.000077152 4 1 -0.000005720 0.000011872 0.000025970 5 6 0.000024238 0.000098177 0.000061501 6 1 0.000070762 -0.000076934 0.000041404 7 1 -0.000001524 -0.000019815 -0.000007527 8 6 0.000035654 0.000098289 0.000041008 9 1 -0.000018513 -0.000024420 -0.000007484 10 1 -0.000041839 0.000013265 -0.000046242 11 6 0.000000213 0.000047977 -0.000217932 12 1 0.000026368 0.000042677 0.000019571 13 1 0.000007541 -0.000079267 0.000026734 14 6 -0.000068574 -0.000138923 0.000041004 15 1 -0.000036412 0.000055016 0.000030588 16 1 -0.000000679 -0.000048931 -0.000007627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217932 RMS 0.000063655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134164 RMS 0.000021650 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05473 0.00036 0.00450 0.00710 0.00838 Eigenvalues --- 0.01020 0.01130 0.01395 0.01442 0.01500 Eigenvalues --- 0.01708 0.02183 0.02495 0.02742 0.02813 Eigenvalues --- 0.02921 0.03109 0.03239 0.03823 0.04047 Eigenvalues --- 0.05205 0.05335 0.05587 0.05771 0.06696 Eigenvalues --- 0.07575 0.08918 0.09704 0.27352 0.28453 Eigenvalues --- 0.29372 0.30633 0.33148 0.33716 0.35744 Eigenvalues --- 0.39942 0.40167 0.41285 0.41783 0.48496 Eigenvalues --- 0.49692 0.68964 Eigenvectors required to have negative eigenvalues: R12 R18 D29 R13 R19 1 0.40550 0.34639 0.19924 0.18734 0.17905 D21 R2 R14 D63 R15 1 -0.17594 0.17145 0.17051 -0.16749 0.16213 RFO step: Lambda0=2.098180954D-07 Lambda=-2.76662103D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520714 RMS(Int)= 0.00002934 Iteration 2 RMS(Cart)= 0.00002266 RMS(Int)= 0.00001314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08220 0.00001 0.00000 0.00000 0.00000 2.08219 R2 2.64078 0.00013 0.00000 0.00082 0.00082 2.64160 R3 2.61109 0.00002 0.00000 0.00184 0.00186 2.61295 R4 5.12390 0.00004 0.00000 0.00012 0.00010 5.12400 R5 5.22756 0.00000 0.00000 -0.00379 -0.00378 5.22379 R6 2.08214 0.00002 0.00000 0.00004 0.00004 2.08218 R7 2.61131 -0.00005 0.00000 0.00024 0.00027 2.61157 R8 5.12101 0.00001 0.00000 0.00518 0.00515 5.12616 R9 5.21884 0.00000 0.00000 0.01236 0.01236 5.23120 R10 2.08040 -0.00006 0.00000 -0.00035 -0.00034 2.08006 R11 2.07660 0.00000 0.00000 0.00008 0.00008 2.07668 R12 4.00487 0.00004 0.00000 -0.00334 -0.00336 4.00151 R13 4.51742 0.00000 0.00000 0.00200 0.00201 4.51943 R14 4.54018 0.00003 0.00000 -0.00613 -0.00611 4.53407 R15 4.47816 -0.00003 0.00000 -0.00296 -0.00297 4.47519 R16 2.07657 -0.00001 0.00000 0.00011 0.00011 2.07668 R17 2.08002 0.00002 0.00000 0.00059 0.00060 2.08062 R18 4.00593 0.00004 0.00000 -0.00634 -0.00636 3.99957 R19 4.53873 0.00000 0.00000 0.00074 0.00074 4.53947 R20 4.51866 0.00002 0.00000 -0.00212 -0.00211 4.51655 R21 4.47634 0.00002 0.00000 -0.00370 -0.00371 4.47262 R22 2.07916 -0.00003 0.00000 -0.00007 -0.00006 2.07910 R23 2.07779 0.00005 0.00000 -0.00007 -0.00006 2.07773 R24 2.61334 -0.00010 0.00000 0.00053 0.00053 2.61386 R25 2.07814 -0.00004 0.00000 0.00014 0.00016 2.07830 R26 2.07911 -0.00002 0.00000 -0.00030 -0.00030 2.07882 A1 2.06622 0.00001 0.00000 0.00031 0.00031 2.06653 A2 2.08814 0.00001 0.00000 0.00023 0.00023 2.08837 A3 2.14574 0.00001 0.00000 0.00125 0.00125 2.14698 A4 1.74270 0.00002 0.00000 0.00131 0.00133 1.74403 A5 2.11526 -0.00002 0.00000 -0.00088 -0.00089 2.11436 A6 1.56795 -0.00002 0.00000 -0.00077 -0.00078 1.56717 A7 1.76940 -0.00002 0.00000 -0.00478 -0.00481 1.76459 A8 2.06624 0.00001 0.00000 0.00096 0.00097 2.06721 A9 2.11502 -0.00001 0.00000 -0.00111 -0.00113 2.11389 A10 1.56828 -0.00003 0.00000 0.00073 0.00072 1.56900 A11 1.76753 -0.00002 0.00000 0.00385 0.00382 1.77134 A12 2.08829 0.00000 0.00000 -0.00003 -0.00003 2.08826 A13 2.14421 0.00001 0.00000 0.00047 0.00047 2.14468 A14 1.74088 0.00000 0.00000 0.00104 0.00105 1.74193 A15 2.11650 -0.00001 0.00000 -0.00081 -0.00080 2.11570 A16 2.09432 0.00001 0.00000 0.00031 0.00031 2.09463 A17 2.20795 0.00000 0.00000 0.00306 0.00302 2.21096 A18 2.00244 0.00001 0.00000 -0.00003 -0.00005 2.00240 A19 1.27122 -0.00001 0.00000 -0.00376 -0.00375 1.26748 A20 2.01628 -0.00001 0.00000 -0.00029 -0.00031 2.01597 A21 1.77420 0.00000 0.00000 -0.00294 -0.00294 1.77126 A22 1.54046 0.00000 0.00000 0.00149 0.00150 1.54196 A23 1.48065 -0.00001 0.00000 -0.00664 -0.00664 1.47401 A24 0.79622 0.00000 0.00000 0.00048 0.00047 0.79669 A25 2.09449 0.00000 0.00000 -0.00100 -0.00099 2.09350 A26 2.11583 0.00003 0.00000 0.00162 0.00163 2.11746 A27 2.20835 -0.00001 0.00000 0.00299 0.00295 2.21130 A28 2.00291 -0.00002 0.00000 -0.00134 -0.00135 2.00156 A29 1.77449 -0.00001 0.00000 -0.00126 -0.00126 1.77323 A30 1.47797 0.00000 0.00000 0.00227 0.00228 1.48025 A31 1.54390 -0.00001 0.00000 -0.00507 -0.00505 1.53884 A32 2.01435 -0.00002 0.00000 0.00171 0.00169 2.01604 A33 1.26714 -0.00001 0.00000 0.00389 0.00389 1.27103 A34 0.79629 -0.00001 0.00000 0.00006 0.00007 0.79636 A35 0.87236 -0.00002 0.00000 -0.00069 -0.00068 0.87168 A36 2.09800 -0.00003 0.00000 0.00118 0.00116 2.09916 A37 1.57441 0.00004 0.00000 -0.00266 -0.00267 1.57174 A38 1.91826 0.00003 0.00000 0.00124 0.00120 1.91946 A39 1.28843 0.00000 0.00000 -0.00164 -0.00162 1.28681 A40 2.05788 -0.00003 0.00000 -0.00252 -0.00253 2.05535 A41 1.71938 0.00002 0.00000 0.00567 0.00565 1.72503 A42 2.01209 0.00000 0.00000 0.00042 0.00041 2.01250 A43 2.09433 0.00000 0.00000 -0.00049 -0.00048 2.09384 A44 2.09460 0.00001 0.00000 -0.00085 -0.00085 2.09375 A45 0.87182 0.00001 0.00000 0.00116 0.00118 0.87299 A46 1.57253 0.00001 0.00000 0.00273 0.00271 1.57525 A47 2.09720 0.00000 0.00000 0.00280 0.00279 2.09999 A48 1.91934 0.00001 0.00000 -0.00114 -0.00117 1.91817 A49 1.72351 0.00001 0.00000 -0.00483 -0.00485 1.71865 A50 2.05576 -0.00001 0.00000 0.00492 0.00492 2.06068 A51 1.28563 -0.00001 0.00000 0.00467 0.00468 1.29032 A52 2.09477 0.00000 0.00000 -0.00085 -0.00085 2.09391 A53 2.09420 0.00000 0.00000 -0.00078 -0.00078 2.09342 A54 2.01207 0.00000 0.00000 -0.00011 -0.00011 2.01196 D1 0.00009 0.00000 0.00000 -0.00519 -0.00519 -0.00510 D2 -2.96418 0.00001 0.00000 -0.00401 -0.00400 -2.96818 D3 -2.23347 0.00000 0.00000 -0.00667 -0.00666 -2.24012 D4 -1.87948 0.00001 0.00000 -0.00924 -0.00924 -1.88872 D5 2.96474 0.00000 0.00000 -0.00741 -0.00742 2.95732 D6 0.00047 0.00000 0.00000 -0.00623 -0.00623 -0.00576 D7 0.73118 0.00000 0.00000 -0.00889 -0.00889 0.72230 D8 1.08517 0.00001 0.00000 -0.01146 -0.01147 1.07370 D9 2.23526 0.00000 0.00000 -0.00408 -0.00409 2.23118 D10 -0.72901 0.00001 0.00000 -0.00290 -0.00290 -0.73191 D11 0.00171 0.00000 0.00000 -0.00556 -0.00555 -0.00385 D12 0.35569 0.00001 0.00000 -0.00813 -0.00814 0.34755 D13 1.88302 0.00001 0.00000 -0.00653 -0.00652 1.87650 D14 -1.08125 0.00001 0.00000 -0.00535 -0.00532 -1.08658 D15 -0.35054 0.00001 0.00000 -0.00800 -0.00798 -0.35852 D16 0.00345 0.00002 0.00000 -0.01057 -0.01057 -0.00712 D17 0.01079 0.00002 0.00000 0.00122 0.00122 0.01201 D18 -2.71718 -0.00001 0.00000 0.00354 0.00354 -2.71364 D19 1.98126 0.00000 0.00000 -0.00492 -0.00493 1.97632 D20 -2.95167 0.00002 0.00000 0.00346 0.00347 -2.94820 D21 0.60354 0.00000 0.00000 0.00578 0.00579 0.60933 D22 -0.98120 0.00000 0.00000 -0.00268 -0.00269 -0.98389 D23 -2.34638 0.00000 0.00000 0.00232 0.00232 -2.34406 D24 2.16745 0.00000 0.00000 0.01122 0.01122 2.17867 D25 -1.92732 0.00000 0.00000 0.01338 0.01338 -1.91394 D26 1.76601 0.00000 0.00000 0.00199 0.00199 1.76801 D27 -0.00334 0.00000 0.00000 0.01088 0.01089 0.00755 D28 2.18508 0.00001 0.00000 0.01304 0.01305 2.19813 D29 -0.60312 0.00001 0.00000 -0.00318 -0.00319 -0.60631 D30 2.95211 -0.00002 0.00000 -0.00165 -0.00166 2.95046 D31 0.98756 -0.00002 0.00000 -0.00713 -0.00714 0.98042 D32 2.71800 0.00001 0.00000 -0.00209 -0.00208 2.71591 D33 -0.00996 -0.00001 0.00000 -0.00055 -0.00055 -0.01051 D34 -1.97451 -0.00002 0.00000 -0.00603 -0.00603 -1.98054 D35 -1.76557 0.00000 0.00000 0.00105 0.00105 -1.76452 D36 -2.19360 -0.00001 0.00000 0.01291 0.01291 -2.18069 D37 -0.00334 0.00000 0.00000 0.01089 0.01089 0.00755 D38 2.34720 0.00000 0.00000 -0.00095 -0.00095 2.34626 D39 1.91917 -0.00001 0.00000 0.01091 0.01091 1.93009 D40 -2.17375 0.00000 0.00000 0.00889 0.00889 -2.16486 D41 -3.06361 -0.00001 0.00000 0.01106 0.01106 -3.05255 D42 1.94748 0.00000 0.00000 -0.00760 -0.00759 1.93989 D43 3.05568 0.00001 0.00000 0.00982 0.00981 3.06549 D44 -1.94043 -0.00001 0.00000 -0.01005 -0.01005 -1.95048 D45 0.00172 0.00000 0.00000 -0.00561 -0.00561 -0.00389 D46 -0.40344 0.00000 0.00000 -0.00933 -0.00931 -0.41276 D47 -0.86050 -0.00001 0.00000 -0.00798 -0.00795 -0.86846 D48 1.39660 -0.00001 0.00000 -0.00619 -0.00619 1.39041 D49 -2.18914 0.00000 0.00000 -0.01067 -0.01065 -2.19978 D50 0.41015 -0.00001 0.00000 -0.01027 -0.01028 0.39987 D51 0.00498 -0.00001 0.00000 -0.01398 -0.01398 -0.00900 D52 -0.45208 -0.00002 0.00000 -0.01263 -0.01262 -0.46470 D53 1.80503 -0.00001 0.00000 -0.01085 -0.01086 1.79417 D54 -1.78071 -0.00001 0.00000 -0.01532 -0.01532 -1.79603 D55 0.86540 -0.00002 0.00000 -0.00753 -0.00756 0.85784 D56 0.46023 -0.00002 0.00000 -0.01125 -0.01126 0.44897 D57 0.00317 -0.00003 0.00000 -0.00990 -0.00990 -0.00673 D58 2.26028 -0.00003 0.00000 -0.00811 -0.00813 2.25214 D59 -1.32546 -0.00002 0.00000 -0.01259 -0.01260 -1.33806 D60 2.19496 -0.00001 0.00000 -0.00627 -0.00629 2.18868 D61 1.78980 -0.00001 0.00000 -0.00999 -0.00999 1.77981 D62 1.33274 -0.00002 0.00000 -0.00863 -0.00863 1.32411 D63 -2.69334 -0.00002 0.00000 -0.00685 -0.00686 -2.70021 D64 0.00411 -0.00001 0.00000 -0.01133 -0.01132 -0.00722 D65 -1.39083 -0.00001 0.00000 -0.00853 -0.00853 -1.39937 D66 -1.79600 -0.00001 0.00000 -0.01224 -0.01223 -1.80823 D67 -2.25306 -0.00002 0.00000 -0.01089 -0.01087 -2.26394 D68 0.00404 -0.00001 0.00000 -0.00911 -0.00911 -0.00506 D69 2.70149 -0.00001 0.00000 -0.01358 -0.01357 2.68792 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.024942 0.001800 NO RMS Displacement 0.005207 0.001200 NO Predicted change in Energy=-1.274474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060542 0.063217 -0.149679 2 1 0 2.158795 0.007756 -0.080139 3 6 0 0.306216 -0.237041 0.988253 4 1 0 0.837981 -0.522485 1.910099 5 6 0 -1.066020 -0.384601 0.917013 6 1 0 -1.670011 0.222567 0.225545 7 1 0 -1.620035 -0.794032 1.773217 8 6 0 0.460159 0.216012 -1.385838 9 1 0 1.078123 0.270025 -2.292953 10 1 0 -0.541228 0.662932 -1.484446 11 6 0 -1.173488 -1.988885 -0.460873 12 1 0 -2.269096 -1.894229 -0.494826 13 1 0 -0.785125 -2.685152 0.296267 14 6 0 -0.419776 -1.698672 -1.583783 15 1 0 0.569372 -2.160853 -1.716096 16 1 0 -0.917277 -1.380036 -2.511738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101849 0.000000 3 C 1.397874 2.152542 0.000000 4 H 2.152966 2.446784 1.101841 0.000000 5 C 2.420876 3.398189 1.381985 2.151849 0.000000 6 H 2.760816 3.846991 2.167587 3.111728 1.100721 7 H 3.408503 4.284547 2.153334 2.476755 1.098931 8 C 1.382713 2.152576 2.421831 3.398725 2.827204 9 H 2.153301 2.476527 3.408706 4.283852 3.915325 10 H 2.169546 3.113111 2.764481 3.851022 2.672029 11 C 3.049403 3.903287 2.712647 3.437710 2.117510 12 H 3.877785 4.836914 3.402650 4.161643 2.391580 13 H 3.340492 4.007506 2.768234 3.148977 2.399326 14 C 2.711504 3.438295 3.046113 3.895200 2.897999 15 H 2.764309 3.147299 3.329236 3.988194 3.572512 16 H 3.402069 4.159430 3.879860 4.834146 3.573423 6 7 8 9 10 6 H 0.000000 7 H 1.852366 0.000000 8 C 2.670997 3.914974 0.000000 9 H 3.727912 4.994598 1.098933 0.000000 10 H 2.095743 3.728128 1.101017 1.852123 0.000000 11 C 2.368170 2.572594 2.895849 3.678172 2.911974 12 H 2.314879 2.603024 3.563125 4.372772 3.240980 13 H 3.040207 2.540628 3.577285 4.348428 3.800013 14 C 2.920260 3.678104 2.116479 2.573401 2.366811 15 H 3.803354 4.340162 2.402184 2.549658 3.043166 16 H 3.260010 4.381565 2.390053 2.598497 2.317426 11 12 13 14 15 11 C 0.000000 12 H 1.100213 0.000000 13 H 1.099489 1.858375 0.000000 14 C 1.383197 2.155007 2.154348 0.000000 15 H 2.154697 3.101530 2.481765 1.099787 0.000000 16 H 2.154620 2.481884 3.099304 1.100062 1.858183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257376 0.698826 -0.283786 2 1 0 1.848519 1.224194 -1.050995 3 6 0 1.255668 -0.699043 -0.287369 4 1 0 1.841380 -1.222563 -1.059975 5 6 0 0.382891 -1.414218 0.510544 6 1 0 0.091363 -1.049039 1.507160 7 1 0 0.268371 -2.497605 0.366289 8 6 0 0.381539 1.412985 0.512946 9 1 0 0.270124 2.496991 0.370920 10 1 0 0.084252 1.046692 1.507777 11 6 0 -1.456693 -0.690947 -0.248836 12 1 0 -2.001865 -1.235541 0.536450 13 1 0 -1.304982 -1.245063 -1.186287 14 6 0 -1.453975 0.692230 -0.255744 15 1 0 -1.295317 1.236655 -1.198061 16 1 0 -2.002682 1.246289 0.520190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3793263 3.8584403 2.4542650 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2038763014 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111656188340 A.U. after 12 cycles Convg = 0.6613D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680662 -0.000413353 0.000566713 2 1 -0.000070899 0.000020576 -0.000035637 3 6 0.000865561 0.000229203 -0.000936753 4 1 0.000026361 0.000163487 -0.000033441 5 6 -0.000573107 -0.000589878 -0.000343005 6 1 -0.000017596 0.000120404 0.000007983 7 1 0.000030878 0.000083846 0.000059727 8 6 -0.000211604 -0.000490818 0.000081258 9 1 0.000056733 0.000071505 0.000022591 10 1 0.000189955 0.000043764 0.000197870 11 6 -0.000069457 0.000411798 0.000746042 12 1 -0.000015948 -0.000097465 -0.000029081 13 1 -0.000007150 -0.000141703 0.000084664 14 6 0.000593259 0.000555244 -0.000216032 15 1 -0.000094158 -0.000053352 -0.000038733 16 1 -0.000022165 0.000086742 -0.000134165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936753 RMS 0.000334901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000950439 RMS 0.000114185 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05984 0.00086 0.00465 0.00698 0.00837 Eigenvalues --- 0.01020 0.01146 0.01311 0.01445 0.01500 Eigenvalues --- 0.01679 0.02211 0.02499 0.02748 0.02822 Eigenvalues --- 0.02998 0.03109 0.03238 0.03826 0.04046 Eigenvalues --- 0.05202 0.05340 0.05588 0.05770 0.06679 Eigenvalues --- 0.07565 0.08904 0.09703 0.27330 0.28453 Eigenvalues --- 0.29369 0.30649 0.33271 0.33723 0.36042 Eigenvalues --- 0.39934 0.40168 0.41285 0.41827 0.48476 Eigenvalues --- 0.49781 0.69027 Eigenvectors required to have negative eigenvalues: R12 R18 R13 D29 R14 1 -0.41343 -0.35449 -0.20109 -0.19251 -0.19061 R15 R19 R20 R2 D21 1 -0.18676 -0.17851 -0.17722 -0.17547 0.17303 RFO step: Lambda0=6.900650463D-06 Lambda=-9.97997860D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00300240 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 -0.00007 0.00000 0.00000 0.00000 2.08219 R2 2.64160 -0.00095 0.00000 -0.00064 -0.00064 2.64096 R3 2.61295 -0.00020 0.00000 -0.00165 -0.00165 2.61130 R4 5.12400 -0.00021 0.00000 -0.00057 -0.00057 5.12343 R5 5.22379 -0.00003 0.00000 0.00153 0.00153 5.22532 R6 2.08218 -0.00006 0.00000 0.00000 0.00000 2.08217 R7 2.61157 0.00034 0.00000 -0.00016 -0.00015 2.61142 R8 5.12616 -0.00008 0.00000 -0.00270 -0.00271 5.12345 R9 5.23120 0.00012 0.00000 -0.00553 -0.00553 5.22567 R10 2.08006 0.00001 0.00000 0.00014 0.00015 2.08021 R11 2.07668 0.00000 0.00000 -0.00010 -0.00010 2.07658 R12 4.00151 -0.00025 0.00000 0.00299 0.00299 4.00450 R13 4.51943 -0.00013 0.00000 -0.00118 -0.00118 4.51825 R14 4.53407 -0.00002 0.00000 0.00444 0.00445 4.53852 R15 4.47519 -0.00003 0.00000 0.00103 0.00102 4.47622 R16 2.07668 0.00002 0.00000 -0.00010 -0.00010 2.07659 R17 2.08062 -0.00009 0.00000 -0.00056 -0.00055 2.08007 R18 3.99957 -0.00021 0.00000 0.00534 0.00534 4.00491 R19 4.53947 -0.00007 0.00000 0.00122 0.00122 4.54069 R20 4.51655 -0.00002 0.00000 0.00084 0.00085 4.51739 R21 4.47262 -0.00006 0.00000 0.00403 0.00402 4.47665 R22 2.07910 0.00008 0.00000 0.00008 0.00008 2.07918 R23 2.07773 0.00008 0.00000 0.00027 0.00027 2.07801 R24 2.61386 0.00042 0.00000 -0.00046 -0.00046 2.61340 R25 2.07830 -0.00006 0.00000 -0.00025 -0.00025 2.07805 R26 2.07882 0.00015 0.00000 0.00032 0.00032 2.07913 A1 2.06653 -0.00005 0.00000 -0.00009 -0.00009 2.06644 A2 2.08837 -0.00004 0.00000 -0.00028 -0.00028 2.08809 A3 2.14698 -0.00004 0.00000 -0.00115 -0.00115 2.14583 A4 1.74403 -0.00003 0.00000 -0.00124 -0.00123 1.74280 A5 2.11436 0.00010 0.00000 0.00069 0.00069 2.11505 A6 1.56717 0.00014 0.00000 0.00063 0.00062 1.56779 A7 1.76459 0.00011 0.00000 0.00301 0.00300 1.76759 A8 2.06721 -0.00009 0.00000 -0.00110 -0.00110 2.06611 A9 2.11389 0.00010 0.00000 0.00134 0.00133 2.11523 A10 1.56900 0.00013 0.00000 -0.00057 -0.00057 1.56842 A11 1.77134 0.00013 0.00000 -0.00223 -0.00224 1.76911 A12 2.08826 0.00000 0.00000 0.00007 0.00007 2.08833 A13 2.14468 0.00001 0.00000 0.00120 0.00120 2.14589 A14 1.74193 0.00000 0.00000 0.00089 0.00089 1.74282 A15 2.11570 -0.00008 0.00000 0.00037 0.00037 2.11608 A16 2.09463 0.00003 0.00000 -0.00046 -0.00046 2.09417 A17 2.21096 -0.00001 0.00000 -0.00210 -0.00211 2.20885 A18 2.00240 0.00001 0.00000 0.00039 0.00039 2.00278 A19 1.26748 0.00008 0.00000 0.00099 0.00100 1.26848 A20 2.01597 0.00012 0.00000 -0.00083 -0.00084 2.01513 A21 1.77126 0.00005 0.00000 0.00292 0.00292 1.77418 A22 1.54196 0.00004 0.00000 0.00073 0.00073 1.54269 A23 1.47401 0.00001 0.00000 0.00447 0.00447 1.47847 A24 0.79669 0.00004 0.00000 -0.00036 -0.00037 0.79632 A25 2.09350 -0.00002 0.00000 0.00089 0.00089 2.09439 A26 2.11746 -0.00010 0.00000 -0.00157 -0.00157 2.11589 A27 2.21130 0.00009 0.00000 -0.00236 -0.00237 2.20892 A28 2.00156 0.00006 0.00000 0.00126 0.00126 2.00282 A29 1.77323 0.00000 0.00000 0.00086 0.00086 1.77409 A30 1.48025 0.00000 0.00000 -0.00090 -0.00090 1.47936 A31 1.53884 -0.00001 0.00000 0.00275 0.00276 1.54160 A32 2.01604 0.00009 0.00000 -0.00081 -0.00082 2.01522 A33 1.27103 0.00009 0.00000 -0.00161 -0.00161 1.26942 A34 0.79636 0.00003 0.00000 -0.00019 -0.00019 0.79618 A35 0.87168 0.00006 0.00000 0.00037 0.00037 0.87205 A36 2.09916 0.00011 0.00000 -0.00126 -0.00126 2.09790 A37 1.57174 -0.00018 0.00000 0.00142 0.00141 1.57316 A38 1.91946 -0.00009 0.00000 -0.00043 -0.00045 1.91902 A39 1.28681 0.00003 0.00000 0.00004 0.00005 1.28686 A40 2.05535 0.00009 0.00000 0.00132 0.00132 2.05668 A41 1.72503 -0.00006 0.00000 -0.00279 -0.00279 1.72224 A42 2.01250 -0.00002 0.00000 -0.00048 -0.00048 2.01201 A43 2.09384 0.00005 0.00000 0.00018 0.00018 2.09403 A44 2.09375 -0.00004 0.00000 0.00094 0.00095 2.09469 A45 0.87299 -0.00006 0.00000 -0.00107 -0.00107 0.87192 A46 1.57525 -0.00009 0.00000 -0.00142 -0.00143 1.57382 A47 2.09999 0.00003 0.00000 -0.00261 -0.00261 2.09738 A48 1.91817 -0.00010 0.00000 0.00063 0.00062 1.91879 A49 1.71865 -0.00010 0.00000 0.00239 0.00239 1.72104 A50 2.06068 0.00007 0.00000 -0.00286 -0.00286 2.05782 A51 1.29032 0.00008 0.00000 -0.00308 -0.00308 1.28723 A52 2.09391 -0.00003 0.00000 0.00060 0.00060 2.09451 A53 2.09342 0.00002 0.00000 0.00084 0.00083 2.09425 A54 2.01196 0.00000 0.00000 -0.00003 -0.00003 2.01193 D1 -0.00510 0.00003 0.00000 0.00484 0.00485 -0.00025 D2 -2.96818 -0.00002 0.00000 0.00289 0.00289 -2.96529 D3 -2.24012 -0.00004 0.00000 0.00424 0.00424 -2.23588 D4 -1.88872 -0.00002 0.00000 0.00562 0.00562 -1.88310 D5 2.95732 0.00008 0.00000 0.00686 0.00686 2.96418 D6 -0.00576 0.00002 0.00000 0.00490 0.00490 -0.00086 D7 0.72230 0.00001 0.00000 0.00626 0.00626 0.72855 D8 1.07370 0.00003 0.00000 0.00764 0.00763 1.08133 D9 2.23118 0.00005 0.00000 0.00384 0.00384 2.23501 D10 -0.73191 0.00000 0.00000 0.00188 0.00188 -0.73003 D11 -0.00385 -0.00001 0.00000 0.00323 0.00323 -0.00062 D12 0.34755 0.00001 0.00000 0.00462 0.00461 0.35216 D13 1.87650 0.00004 0.00000 0.00523 0.00523 1.88174 D14 -1.08658 -0.00001 0.00000 0.00327 0.00328 -1.08330 D15 -0.35852 -0.00003 0.00000 0.00462 0.00463 -0.35389 D16 -0.00712 -0.00001 0.00000 0.00600 0.00601 -0.00111 D17 0.01201 -0.00006 0.00000 -0.00069 -0.00069 0.01132 D18 -2.71364 0.00009 0.00000 -0.00260 -0.00260 -2.71623 D19 1.97632 -0.00001 0.00000 0.00232 0.00232 1.97864 D20 -2.94820 -0.00011 0.00000 -0.00276 -0.00275 -2.95095 D21 0.60933 0.00004 0.00000 -0.00466 -0.00466 0.60468 D22 -0.98389 -0.00006 0.00000 0.00026 0.00026 -0.98363 D23 -2.34406 0.00000 0.00000 -0.00194 -0.00194 -2.34600 D24 2.17867 0.00004 0.00000 -0.00647 -0.00647 2.17219 D25 -1.91394 0.00001 0.00000 -0.00758 -0.00757 -1.92152 D26 1.76801 -0.00003 0.00000 -0.00181 -0.00181 1.76620 D27 0.00755 0.00002 0.00000 -0.00634 -0.00634 0.00121 D28 2.19813 -0.00001 0.00000 -0.00745 -0.00744 2.19068 D29 -0.60631 -0.00003 0.00000 0.00228 0.00228 -0.60403 D30 2.95046 0.00008 0.00000 0.00132 0.00132 2.95178 D31 0.98042 0.00000 0.00000 0.00264 0.00264 0.98306 D32 2.71591 -0.00008 0.00000 0.00041 0.00041 2.71632 D33 -0.01051 0.00004 0.00000 -0.00054 -0.00054 -0.01105 D34 -1.98054 -0.00004 0.00000 0.00078 0.00078 -1.97976 D35 -1.76452 -0.00004 0.00000 -0.00139 -0.00139 -1.76591 D36 -2.18069 0.00004 0.00000 -0.00705 -0.00705 -2.18774 D37 0.00755 0.00002 0.00000 -0.00634 -0.00634 0.00121 D38 2.34626 -0.00003 0.00000 -0.00007 -0.00007 2.34618 D39 1.93009 0.00005 0.00000 -0.00574 -0.00573 1.92435 D40 -2.16486 0.00003 0.00000 -0.00502 -0.00502 -2.16988 D41 -3.05255 0.00008 0.00000 -0.00544 -0.00544 -3.05799 D42 1.93989 -0.00009 0.00000 0.00293 0.00293 1.94282 D43 3.06549 -0.00004 0.00000 -0.00504 -0.00504 3.06045 D44 -1.95048 -0.00001 0.00000 0.00581 0.00581 -1.94466 D45 -0.00389 -0.00001 0.00000 0.00327 0.00327 -0.00062 D46 -0.41276 0.00002 0.00000 0.00521 0.00522 -0.40754 D47 -0.86846 0.00005 0.00000 0.00492 0.00493 -0.86353 D48 1.39041 0.00004 0.00000 0.00359 0.00359 1.39400 D49 -2.19978 0.00001 0.00000 0.00714 0.00715 -2.19264 D50 0.39987 0.00002 0.00000 0.00565 0.00565 0.40551 D51 -0.00900 0.00005 0.00000 0.00759 0.00760 -0.00140 D52 -0.46470 0.00008 0.00000 0.00731 0.00731 -0.45739 D53 1.79417 0.00007 0.00000 0.00597 0.00597 1.80014 D54 -1.79603 0.00004 0.00000 0.00952 0.00952 -1.78650 D55 0.85784 0.00003 0.00000 0.00430 0.00429 0.86213 D56 0.44897 0.00006 0.00000 0.00625 0.00624 0.45522 D57 -0.00673 0.00009 0.00000 0.00596 0.00595 -0.00077 D58 2.25214 0.00008 0.00000 0.00462 0.00462 2.25676 D59 -1.33806 0.00005 0.00000 0.00817 0.00817 -1.32988 D60 2.18868 0.00002 0.00000 0.00281 0.00280 2.19148 D61 1.77981 0.00006 0.00000 0.00475 0.00475 1.78456 D62 1.32411 0.00008 0.00000 0.00446 0.00446 1.32857 D63 -2.70021 0.00008 0.00000 0.00313 0.00312 -2.69708 D64 -0.00722 0.00005 0.00000 0.00668 0.00668 -0.00054 D65 -1.39937 -0.00001 0.00000 0.00433 0.00432 -1.39504 D66 -1.80823 0.00002 0.00000 0.00627 0.00627 -1.80196 D67 -2.26394 0.00005 0.00000 0.00598 0.00599 -2.25795 D68 -0.00506 0.00004 0.00000 0.00465 0.00465 -0.00042 D69 2.68792 0.00001 0.00000 0.00820 0.00820 2.69613 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.012645 0.001800 NO RMS Displacement 0.003002 0.001200 NO Predicted change in Energy=-1.548738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060331 0.060463 -0.149759 2 1 0 2.158327 0.001415 -0.079149 3 6 0 0.304227 -0.236672 0.987399 4 1 0 0.835492 -0.518750 1.910566 5 6 0 -1.068015 -0.383448 0.916247 6 1 0 -1.671616 0.220951 0.221893 7 1 0 -1.622154 -0.789459 1.773933 8 6 0 0.462469 0.216992 -1.385697 9 1 0 1.081018 0.271186 -2.292342 10 1 0 -0.538181 0.665130 -1.482988 11 6 0 -1.170977 -1.991575 -0.459932 12 1 0 -2.267013 -1.900232 -0.490325 13 1 0 -0.778433 -2.685814 0.297126 14 6 0 -0.421684 -1.698752 -1.584820 15 1 0 0.567123 -2.159839 -1.722300 16 1 0 -0.921783 -1.375072 -2.509828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101848 0.000000 3 C 1.397538 2.152184 0.000000 4 H 2.151971 2.445288 1.101838 0.000000 5 C 2.421422 3.398267 1.381903 2.151817 0.000000 6 H 2.761778 3.848024 2.167804 3.111970 1.100799 7 H 3.408619 4.283857 2.152940 2.476282 1.098881 8 C 1.381841 2.151622 2.421247 3.397913 2.828755 9 H 2.153019 2.476206 3.408522 4.283540 3.916878 10 H 2.167571 3.111662 2.761469 3.847695 2.671436 11 C 3.047262 3.898881 2.711213 3.437206 2.119090 12 H 3.877051 4.834145 3.400349 4.159123 2.390957 13 H 3.335086 3.998418 2.765308 3.147079 2.401679 14 C 2.711200 3.437160 3.046463 3.897514 2.898812 15 H 2.765118 3.146887 3.333190 3.995361 3.576475 16 H 3.399921 4.158124 3.876810 4.833341 3.569691 6 7 8 9 10 6 H 0.000000 7 H 1.852620 0.000000 8 C 2.671831 3.916868 0.000000 9 H 3.728390 4.996668 1.098883 0.000000 10 H 2.094896 3.728051 1.100724 1.852579 0.000000 11 C 2.368712 2.576585 2.898786 3.680937 2.916361 12 H 2.315420 2.603175 3.568529 4.378542 3.248895 13 H 3.041828 2.547349 3.577432 4.348190 3.802020 14 C 2.917499 3.680919 2.119305 2.576695 2.368941 15 H 3.802631 4.346782 2.402828 2.549298 3.042929 16 H 3.251437 4.379962 2.390501 2.601668 2.316026 11 12 13 14 15 11 C 0.000000 12 H 1.100255 0.000000 13 H 1.099634 1.858249 0.000000 14 C 1.382954 2.154937 2.154828 0.000000 15 H 2.154734 3.101207 2.482993 1.099655 0.000000 16 H 2.155052 2.482706 3.101223 1.100231 1.858198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256241 0.697046 -0.286362 2 1 0 1.845289 1.220369 -1.056573 3 6 0 1.253812 -0.700490 -0.286926 4 1 0 1.840942 -1.224915 -1.057838 5 6 0 0.381594 -1.415027 0.512028 6 1 0 0.088198 -1.047992 1.507498 7 1 0 0.268817 -2.498790 0.369621 8 6 0 0.385771 1.413725 0.512471 9 1 0 0.276002 2.497873 0.370633 10 1 0 0.090904 1.046903 1.507503 11 6 0 -1.457147 -0.689357 -0.251502 12 1 0 -2.002691 -1.237558 0.531069 13 1 0 -1.303300 -1.240482 -1.190538 14 6 0 -1.454747 0.693594 -0.252616 15 1 0 -1.298579 1.242505 -1.192589 16 1 0 -1.998723 1.245144 0.528659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760092 3.8585639 2.4540772 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1984983890 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654747834 A.U. after 11 cycles Convg = 0.9380D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027273 -0.000069574 0.000093354 2 1 -0.000005411 -0.000007654 0.000015307 3 6 0.000050782 0.000069810 -0.000060027 4 1 -0.000016304 -0.000005039 0.000009854 5 6 0.000059457 0.000010249 -0.000034494 6 1 0.000009891 -0.000013101 0.000018048 7 1 -0.000017020 -0.000010976 -0.000012755 8 6 -0.000017859 -0.000021903 -0.000005894 9 1 -0.000006990 -0.000000442 -0.000002588 10 1 -0.000033014 0.000001418 -0.000027679 11 6 -0.000017963 0.000025385 0.000000480 12 1 0.000018755 -0.000008141 0.000008882 13 1 0.000005833 -0.000008239 -0.000012754 14 6 0.000006505 0.000020174 -0.000004966 15 1 -0.000006691 0.000025065 0.000008385 16 1 -0.000002697 -0.000007033 0.000006847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093354 RMS 0.000028085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100117 RMS 0.000011795 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05844 0.00046 0.00469 0.00704 0.00838 Eigenvalues --- 0.01012 0.01152 0.01369 0.01451 0.01499 Eigenvalues --- 0.01671 0.02200 0.02494 0.02756 0.02826 Eigenvalues --- 0.02982 0.03110 0.03239 0.03848 0.04051 Eigenvalues --- 0.05208 0.05346 0.05590 0.05770 0.06688 Eigenvalues --- 0.07599 0.08913 0.09705 0.27337 0.28460 Eigenvalues --- 0.29376 0.30655 0.33337 0.33734 0.36185 Eigenvalues --- 0.39939 0.40171 0.41285 0.41853 0.48528 Eigenvalues --- 0.49878 0.69110 Eigenvectors required to have negative eigenvalues: R12 R18 D29 R13 R14 1 -0.41247 -0.35054 -0.20090 -0.18914 -0.18395 D21 R15 R20 R19 R2 1 0.17742 -0.17357 -0.17114 -0.17024 -0.17016 RFO step: Lambda0=2.835276701D-08 Lambda=-5.79785756D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226669 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R2 2.64096 -0.00010 0.00000 -0.00035 -0.00035 2.64061 R3 2.61130 0.00003 0.00000 0.00008 0.00008 2.61138 R4 5.12343 0.00000 0.00000 0.00155 0.00155 5.12497 R5 5.22532 0.00000 0.00000 0.00257 0.00258 5.22789 R6 2.08217 0.00000 0.00000 0.00002 0.00002 2.08219 R7 2.61142 -0.00003 0.00000 -0.00026 -0.00025 2.61117 R8 5.12345 0.00000 0.00000 -0.00117 -0.00117 5.12228 R9 5.22567 0.00000 0.00000 -0.00426 -0.00425 5.22142 R10 2.08021 -0.00001 0.00000 -0.00014 -0.00014 2.08007 R11 2.07658 0.00000 0.00000 0.00002 0.00002 2.07661 R12 4.00450 -0.00001 0.00000 0.00029 0.00028 4.00478 R13 4.51825 0.00000 0.00000 -0.00227 -0.00226 4.51599 R14 4.53852 0.00000 0.00000 0.00247 0.00248 4.54099 R15 4.47622 -0.00001 0.00000 0.00038 0.00038 4.47659 R16 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R17 2.08007 0.00002 0.00000 0.00024 0.00024 2.08031 R18 4.00491 -0.00002 0.00000 0.00076 0.00076 4.00566 R19 4.54069 -0.00001 0.00000 -0.00290 -0.00290 4.53779 R20 4.51739 -0.00001 0.00000 0.00208 0.00208 4.51947 R21 4.47665 0.00000 0.00000 -0.00143 -0.00143 4.47522 R22 2.07918 -0.00002 0.00000 -0.00014 -0.00014 2.07904 R23 2.07801 0.00000 0.00000 -0.00003 -0.00002 2.07799 R24 2.61340 -0.00003 0.00000 -0.00023 -0.00023 2.61318 R25 2.07805 -0.00001 0.00000 -0.00015 -0.00015 2.07790 R26 2.07913 0.00000 0.00000 -0.00009 -0.00009 2.07905 A1 2.06644 -0.00001 0.00000 -0.00031 -0.00031 2.06613 A2 2.08809 0.00001 0.00000 0.00018 0.00018 2.08827 A3 2.14583 0.00000 0.00000 -0.00004 -0.00004 2.14579 A4 1.74280 0.00000 0.00000 0.00004 0.00005 1.74285 A5 2.11505 0.00000 0.00000 0.00018 0.00018 2.11522 A6 1.56779 0.00001 0.00000 0.00056 0.00056 1.56835 A7 1.76759 0.00001 0.00000 0.00222 0.00222 1.76981 A8 2.06611 0.00001 0.00000 0.00046 0.00047 2.06658 A9 2.11523 -0.00001 0.00000 -0.00032 -0.00032 2.11491 A10 1.56842 0.00000 0.00000 -0.00053 -0.00054 1.56789 A11 1.76911 0.00000 0.00000 -0.00216 -0.00217 1.76694 A12 2.08833 0.00000 0.00000 -0.00025 -0.00025 2.08808 A13 2.14589 0.00000 0.00000 -0.00077 -0.00077 2.14512 A14 1.74282 0.00000 0.00000 -0.00089 -0.00089 1.74193 A15 2.11608 0.00001 0.00000 -0.00003 -0.00002 2.11605 A16 2.09417 0.00000 0.00000 0.00065 0.00065 2.09482 A17 2.20885 0.00001 0.00000 -0.00008 -0.00009 2.20876 A18 2.00278 -0.00001 0.00000 -0.00028 -0.00029 2.00250 A19 1.26848 0.00000 0.00000 0.00202 0.00202 1.27049 A20 2.01513 0.00000 0.00000 0.00040 0.00039 2.01553 A21 1.77418 -0.00001 0.00000 -0.00037 -0.00037 1.77381 A22 1.54269 -0.00001 0.00000 -0.00272 -0.00271 1.53997 A23 1.47847 -0.00001 0.00000 0.00191 0.00191 1.48038 A24 0.79632 0.00000 0.00000 -0.00002 -0.00002 0.79630 A25 2.09439 0.00000 0.00000 0.00007 0.00007 2.09446 A26 2.11589 0.00002 0.00000 0.00088 0.00088 2.11677 A27 2.20892 0.00000 0.00000 -0.00012 -0.00013 2.20879 A28 2.00282 -0.00002 0.00000 -0.00059 -0.00059 2.00223 A29 1.77409 -0.00001 0.00000 -0.00019 -0.00019 1.77390 A30 1.47936 0.00000 0.00000 -0.00195 -0.00195 1.47741 A31 1.54160 0.00000 0.00000 0.00181 0.00182 1.54342 A32 2.01522 0.00000 0.00000 -0.00145 -0.00145 2.01377 A33 1.26942 0.00000 0.00000 -0.00306 -0.00306 1.26636 A34 0.79618 0.00000 0.00000 0.00009 0.00009 0.79627 A35 0.87205 -0.00001 0.00000 0.00004 0.00004 0.87209 A36 2.09790 0.00000 0.00000 -0.00087 -0.00088 2.09703 A37 1.57316 0.00000 0.00000 0.00158 0.00158 1.57474 A38 1.91902 -0.00001 0.00000 -0.00036 -0.00037 1.91865 A39 1.28686 0.00001 0.00000 0.00087 0.00088 1.28773 A40 2.05668 0.00000 0.00000 0.00174 0.00174 2.05841 A41 1.72224 -0.00001 0.00000 -0.00255 -0.00256 1.71969 A42 2.01201 0.00001 0.00000 0.00013 0.00013 2.01214 A43 2.09403 0.00000 0.00000 0.00051 0.00052 2.09454 A44 2.09469 0.00000 0.00000 -0.00042 -0.00042 2.09427 A45 0.87192 0.00001 0.00000 0.00019 0.00020 0.87212 A46 1.57382 -0.00002 0.00000 -0.00161 -0.00161 1.57221 A47 2.09738 0.00001 0.00000 0.00030 0.00029 2.09767 A48 1.91879 -0.00001 0.00000 0.00013 0.00012 1.91891 A49 1.72104 0.00000 0.00000 0.00238 0.00238 1.72342 A50 2.05782 0.00001 0.00000 -0.00228 -0.00228 2.05554 A51 1.28723 0.00000 0.00000 -0.00152 -0.00151 1.28572 A52 2.09451 -0.00001 0.00000 0.00038 0.00038 2.09489 A53 2.09425 0.00000 0.00000 -0.00016 -0.00016 2.09409 A54 2.01193 0.00000 0.00000 0.00021 0.00021 2.01214 D1 -0.00025 0.00000 0.00000 0.00102 0.00102 0.00076 D2 -2.96529 0.00000 0.00000 0.00173 0.00173 -2.96356 D3 -2.23588 0.00000 0.00000 0.00212 0.00212 -2.23376 D4 -1.88310 0.00000 0.00000 0.00328 0.00328 -1.87983 D5 2.96418 0.00000 0.00000 0.00132 0.00132 2.96550 D6 -0.00086 0.00001 0.00000 0.00203 0.00203 0.00117 D7 0.72855 0.00000 0.00000 0.00242 0.00242 0.73097 D8 1.08133 0.00000 0.00000 0.00358 0.00357 1.08491 D9 2.23501 0.00000 0.00000 0.00122 0.00122 2.23623 D10 -0.73003 0.00001 0.00000 0.00194 0.00194 -0.72809 D11 -0.00062 0.00000 0.00000 0.00233 0.00233 0.00171 D12 0.35216 0.00000 0.00000 0.00348 0.00348 0.35564 D13 1.88174 0.00000 0.00000 0.00235 0.00235 1.88409 D14 -1.08330 0.00001 0.00000 0.00306 0.00307 -1.08024 D15 -0.35389 0.00000 0.00000 0.00345 0.00346 -0.35043 D16 -0.00111 0.00001 0.00000 0.00461 0.00461 0.00350 D17 0.01132 0.00000 0.00000 -0.00032 -0.00032 0.01100 D18 -2.71623 0.00000 0.00000 -0.00120 -0.00120 -2.71744 D19 1.97864 -0.00001 0.00000 0.00247 0.00246 1.98110 D20 -2.95095 0.00000 0.00000 -0.00057 -0.00057 -2.95152 D21 0.60468 0.00000 0.00000 -0.00146 -0.00146 0.60322 D22 -0.98363 -0.00001 0.00000 0.00221 0.00221 -0.98142 D23 -2.34600 0.00000 0.00000 -0.00006 -0.00006 -2.34606 D24 2.17219 -0.00001 0.00000 -0.00454 -0.00454 2.16766 D25 -1.92152 -0.00001 0.00000 -0.00576 -0.00576 -1.92727 D26 1.76620 0.00000 0.00000 -0.00008 -0.00008 1.76612 D27 0.00121 -0.00001 0.00000 -0.00456 -0.00456 -0.00335 D28 2.19068 -0.00001 0.00000 -0.00578 -0.00578 2.18490 D29 -0.60403 -0.00001 0.00000 0.00033 0.00033 -0.60371 D30 2.95178 -0.00001 0.00000 -0.00057 -0.00057 2.95121 D31 0.98306 0.00001 0.00000 0.00306 0.00306 0.98612 D32 2.71632 0.00000 0.00000 0.00098 0.00098 2.71730 D33 -0.01105 0.00000 0.00000 0.00008 0.00008 -0.01097 D34 -1.97976 0.00001 0.00000 0.00371 0.00371 -1.97605 D35 -1.76591 0.00000 0.00000 0.00016 0.00016 -1.76575 D36 -2.18774 0.00000 0.00000 -0.00596 -0.00596 -2.19370 D37 0.00121 -0.00001 0.00000 -0.00456 -0.00456 -0.00335 D38 2.34618 0.00000 0.00000 0.00033 0.00033 2.34651 D39 1.92435 -0.00001 0.00000 -0.00580 -0.00579 1.91856 D40 -2.16988 -0.00001 0.00000 -0.00439 -0.00439 -2.17428 D41 -3.05799 -0.00001 0.00000 -0.00576 -0.00576 -3.06374 D42 1.94282 0.00002 0.00000 0.00456 0.00456 1.94737 D43 3.06045 -0.00001 0.00000 -0.00483 -0.00483 3.05562 D44 -1.94466 0.00000 0.00000 0.00391 0.00391 -1.94075 D45 -0.00062 0.00000 0.00000 0.00235 0.00235 0.00173 D46 -0.40754 0.00000 0.00000 0.00419 0.00419 -0.40335 D47 -0.86353 -0.00001 0.00000 0.00277 0.00278 -0.86075 D48 1.39400 0.00000 0.00000 0.00205 0.00206 1.39606 D49 -2.19264 0.00000 0.00000 0.00320 0.00320 -2.18944 D50 0.40551 0.00000 0.00000 0.00428 0.00428 0.40979 D51 -0.00140 0.00000 0.00000 0.00612 0.00612 0.00472 D52 -0.45739 -0.00001 0.00000 0.00470 0.00470 -0.45269 D53 1.80014 -0.00001 0.00000 0.00399 0.00398 1.80412 D54 -1.78650 0.00000 0.00000 0.00513 0.00513 -1.78137 D55 0.86213 0.00000 0.00000 0.00303 0.00302 0.86515 D56 0.45522 0.00000 0.00000 0.00486 0.00486 0.46008 D57 -0.00077 -0.00001 0.00000 0.00345 0.00345 0.00267 D58 2.25676 -0.00001 0.00000 0.00273 0.00273 2.25948 D59 -1.32988 -0.00001 0.00000 0.00387 0.00387 -1.32601 D60 2.19148 0.00000 0.00000 0.00262 0.00262 2.19409 D61 1.78456 0.00000 0.00000 0.00446 0.00446 1.78902 D62 1.32857 -0.00001 0.00000 0.00304 0.00304 1.33161 D63 -2.69708 0.00000 0.00000 0.00232 0.00232 -2.69476 D64 -0.00054 0.00000 0.00000 0.00347 0.00346 0.00292 D65 -1.39504 0.00000 0.00000 0.00321 0.00321 -1.39184 D66 -1.80196 0.00000 0.00000 0.00505 0.00505 -1.79691 D67 -2.25795 -0.00001 0.00000 0.00363 0.00363 -2.25432 D68 -0.00042 -0.00001 0.00000 0.00291 0.00291 0.00249 D69 2.69613 0.00000 0.00000 0.00405 0.00406 2.70018 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011864 0.001800 NO RMS Displacement 0.002267 0.001200 NO Predicted change in Energy=-2.756043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060497 0.059348 -0.148859 2 1 0 2.158328 -0.001551 -0.077300 3 6 0 0.303399 -0.236025 0.987866 4 1 0 0.833296 -0.517676 1.911961 5 6 0 -1.068664 -0.382501 0.915243 6 1 0 -1.671153 0.220895 0.219169 7 1 0 -1.624513 -0.787658 1.772241 8 6 0 0.463715 0.216710 -1.385261 9 1 0 1.082922 0.270050 -2.291513 10 1 0 -0.536657 0.665426 -1.484168 11 6 0 -1.169077 -1.992643 -0.458998 12 1 0 -2.265370 -1.904213 -0.485911 13 1 0 -0.772155 -2.685577 0.296955 14 6 0 -0.423593 -1.697875 -1.585761 15 1 0 0.565028 -2.157934 -1.727337 16 1 0 -0.926871 -1.372252 -2.508304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101844 0.000000 3 C 1.397350 2.151817 0.000000 4 H 2.152105 2.445251 1.101849 0.000000 5 C 2.420924 3.397608 1.381769 2.151550 0.000000 6 H 2.761060 3.847375 2.167608 3.111800 1.100727 7 H 3.408420 4.283532 2.153227 2.476537 1.098893 8 C 1.381883 2.151769 2.421239 3.398174 2.828349 9 H 2.153106 2.476491 3.408533 4.283926 3.916431 10 H 2.168244 3.112407 2.762111 3.848402 2.671771 11 C 3.045957 3.896378 2.710592 3.436055 2.119240 12 H 3.876928 4.832824 3.399036 4.156201 2.389759 13 H 3.330462 3.991465 2.763057 3.144123 2.402989 14 C 2.712018 3.437919 3.047799 3.899576 2.898508 15 H 2.766482 3.148208 3.336842 4.000863 3.578315 16 H 3.400896 4.160175 3.876568 4.833966 3.566565 6 7 8 9 10 6 H 0.000000 7 H 1.852400 0.000000 8 C 2.670557 3.916538 0.000000 9 H 3.727045 4.996303 1.098888 0.000000 10 H 2.094289 3.728147 1.100851 1.852340 0.000000 11 C 2.368911 2.576400 2.899175 3.680950 2.918264 12 H 2.316531 2.599354 3.571422 4.381630 3.253923 13 H 3.043325 2.550506 3.574982 4.344791 3.802247 14 C 2.914765 3.680608 2.119706 2.576898 2.368185 15 H 3.801081 4.349573 2.401295 2.545902 3.040429 16 H 3.245178 4.376244 2.391602 2.604501 2.313710 11 12 13 14 15 11 C 0.000000 12 H 1.100183 0.000000 13 H 1.099622 1.858252 0.000000 14 C 1.382834 2.155084 2.154453 0.000000 15 H 2.154791 3.101075 2.482785 1.099577 0.000000 16 H 2.154809 2.482868 3.101328 1.100184 1.858217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253774 0.700338 -0.287375 2 1 0 1.840339 1.224392 -1.058978 3 6 0 1.256270 -0.697009 -0.286061 4 1 0 1.845154 -1.220853 -1.056044 5 6 0 0.385866 -1.413096 0.513252 6 1 0 0.090283 -1.045329 1.507727 7 1 0 0.275885 -2.497389 0.372623 8 6 0 0.381847 1.415250 0.511526 9 1 0 0.268567 2.498907 0.368660 10 1 0 0.087818 1.048958 1.507142 11 6 0 -1.454129 -0.693933 -0.253822 12 1 0 -1.998120 -1.247569 0.525898 13 1 0 -1.295854 -1.240909 -1.194532 14 6 0 -1.457969 0.688892 -0.250469 15 1 0 -1.305154 1.241851 -1.188526 16 1 0 -2.002871 1.235282 0.533716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765961 3.8582689 2.4543066 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2016357717 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111655130446 A.U. after 11 cycles Convg = 0.7220D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065686 0.000096140 -0.000283319 2 1 0.000008925 0.000020858 -0.000023183 3 6 -0.000104506 -0.000081075 0.000179431 4 1 0.000017305 0.000002369 -0.000006976 5 6 -0.000056453 0.000045956 0.000075524 6 1 -0.000030343 0.000010131 -0.000021772 7 1 0.000031460 0.000004486 0.000011106 8 6 0.000036131 0.000065474 0.000056740 9 1 0.000015093 -0.000009075 0.000011032 10 1 0.000071094 0.000003741 0.000064729 11 6 0.000017452 -0.000064982 -0.000076276 12 1 -0.000020735 0.000003443 -0.000011208 13 1 -0.000022385 -0.000012789 0.000020399 14 6 -0.000059859 -0.000052751 0.000028168 15 1 0.000026390 -0.000018510 0.000007204 16 1 0.000004745 -0.000013416 -0.000031599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283319 RMS 0.000064308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227682 RMS 0.000025211 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06105 0.00114 0.00370 0.00617 0.00843 Eigenvalues --- 0.01006 0.01176 0.01411 0.01446 0.01538 Eigenvalues --- 0.01644 0.02195 0.02485 0.02757 0.02841 Eigenvalues --- 0.02924 0.03108 0.03300 0.03905 0.04053 Eigenvalues --- 0.05208 0.05374 0.05607 0.05772 0.06759 Eigenvalues --- 0.07610 0.08964 0.09710 0.27358 0.28473 Eigenvalues --- 0.29389 0.30658 0.33452 0.33745 0.36495 Eigenvalues --- 0.39940 0.40176 0.41286 0.41907 0.48568 Eigenvalues --- 0.49992 0.69172 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 R14 1 0.40271 0.35252 0.20170 -0.19064 0.18804 R2 D63 R20 R19 D69 1 0.16866 -0.16809 0.16498 0.15648 0.15119 RFO step: Lambda0=1.897048709D-07 Lambda=-1.15190387D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00167706 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00001 0.00000 0.00000 0.00000 2.08219 R2 2.64061 0.00023 0.00000 0.00024 0.00024 2.64084 R3 2.61138 -0.00010 0.00000 -0.00007 -0.00007 2.61131 R4 5.12497 -0.00001 0.00000 -0.00106 -0.00106 5.12391 R5 5.22789 -0.00003 0.00000 -0.00222 -0.00222 5.22568 R6 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R7 2.61117 0.00002 0.00000 0.00018 0.00018 2.61135 R8 5.12228 0.00001 0.00000 0.00130 0.00130 5.12357 R9 5.22142 0.00002 0.00000 0.00377 0.00377 5.22519 R10 2.08007 0.00002 0.00000 0.00009 0.00009 2.08016 R11 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07660 R12 4.00478 0.00003 0.00000 -0.00020 -0.00020 4.00458 R13 4.51599 0.00001 0.00000 0.00175 0.00175 4.51774 R14 4.54099 0.00001 0.00000 -0.00168 -0.00168 4.53931 R15 4.47659 0.00002 0.00000 -0.00050 -0.00050 4.47609 R16 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R17 2.08031 -0.00004 0.00000 -0.00018 -0.00018 2.08013 R18 4.00566 0.00005 0.00000 -0.00049 -0.00049 4.00517 R19 4.53779 0.00002 0.00000 0.00191 0.00191 4.53970 R20 4.51947 0.00003 0.00000 -0.00128 -0.00128 4.51819 R21 4.47522 0.00001 0.00000 0.00112 0.00112 4.47634 R22 2.07904 0.00002 0.00000 0.00007 0.00007 2.07911 R23 2.07799 0.00001 0.00000 0.00001 0.00001 2.07799 R24 2.61318 0.00002 0.00000 0.00015 0.00015 2.61332 R25 2.07790 0.00002 0.00000 0.00011 0.00011 2.07801 R26 2.07905 0.00001 0.00000 0.00006 0.00006 2.07911 A1 2.06613 0.00002 0.00000 0.00020 0.00020 2.06633 A2 2.08827 -0.00001 0.00000 -0.00007 -0.00007 2.08820 A3 2.14579 0.00000 0.00000 0.00002 0.00002 2.14581 A4 1.74285 0.00000 0.00000 -0.00006 -0.00006 1.74279 A5 2.11522 -0.00001 0.00000 -0.00014 -0.00014 2.11509 A6 1.56835 -0.00003 0.00000 -0.00030 -0.00030 1.56804 A7 1.76981 -0.00003 0.00000 -0.00149 -0.00150 1.76831 A8 2.06658 0.00000 0.00000 -0.00023 -0.00023 2.06635 A9 2.11491 0.00000 0.00000 0.00018 0.00018 2.11508 A10 1.56789 -0.00001 0.00000 0.00029 0.00029 1.56818 A11 1.76694 0.00000 0.00000 0.00144 0.00143 1.76837 A12 2.08808 0.00000 0.00000 0.00011 0.00011 2.08819 A13 2.14512 0.00001 0.00000 0.00069 0.00069 2.14581 A14 1.74193 0.00001 0.00000 0.00083 0.00083 1.74276 A15 2.11605 0.00000 0.00000 0.00013 0.00013 2.11618 A16 2.09482 -0.00001 0.00000 -0.00046 -0.00046 2.09436 A17 2.20876 -0.00001 0.00000 0.00027 0.00026 2.20902 A18 2.00250 0.00001 0.00000 0.00011 0.00010 2.00260 A19 1.27049 -0.00001 0.00000 -0.00164 -0.00164 1.26885 A20 2.01553 -0.00001 0.00000 -0.00044 -0.00045 2.01508 A21 1.77381 0.00002 0.00000 0.00011 0.00011 1.77392 A22 1.53997 0.00002 0.00000 0.00185 0.00185 1.54182 A23 1.48038 0.00000 0.00000 -0.00156 -0.00156 1.47883 A24 0.79630 0.00000 0.00000 -0.00002 -0.00002 0.79627 A25 2.09446 -0.00001 0.00000 -0.00005 -0.00005 2.09441 A26 2.11677 -0.00003 0.00000 -0.00063 -0.00063 2.11614 A27 2.20879 0.00001 0.00000 0.00010 0.00009 2.20888 A28 2.00223 0.00004 0.00000 0.00045 0.00045 2.00268 A29 1.77390 0.00001 0.00000 0.00003 0.00003 1.77393 A30 1.47741 0.00001 0.00000 0.00136 0.00136 1.47876 A31 1.54342 0.00000 0.00000 -0.00147 -0.00147 1.54195 A32 2.01377 0.00000 0.00000 0.00112 0.00111 2.01488 A33 1.26636 0.00001 0.00000 0.00231 0.00232 1.26868 A34 0.79627 0.00000 0.00000 -0.00007 -0.00007 0.79620 A35 0.87209 0.00001 0.00000 -0.00004 -0.00004 0.87205 A36 2.09703 -0.00001 0.00000 0.00063 0.00063 2.09765 A37 1.57474 0.00000 0.00000 -0.00119 -0.00119 1.57355 A38 1.91865 0.00001 0.00000 0.00023 0.00022 1.91887 A39 1.28773 -0.00002 0.00000 -0.00067 -0.00066 1.28707 A40 2.05841 -0.00001 0.00000 -0.00120 -0.00120 2.05721 A41 1.71969 0.00001 0.00000 0.00191 0.00191 1.72160 A42 2.01214 -0.00002 0.00000 -0.00014 -0.00015 2.01199 A43 2.09454 0.00001 0.00000 -0.00033 -0.00033 2.09421 A44 2.09427 0.00001 0.00000 0.00028 0.00028 2.09455 A45 0.87212 -0.00004 0.00000 -0.00016 -0.00016 0.87196 A46 1.57221 0.00004 0.00000 0.00121 0.00121 1.57342 A47 2.09767 -0.00003 0.00000 -0.00011 -0.00012 2.09756 A48 1.91891 0.00002 0.00000 -0.00009 -0.00009 1.91882 A49 1.72342 0.00000 0.00000 -0.00176 -0.00176 1.72165 A50 2.05554 -0.00002 0.00000 0.00154 0.00154 2.05708 A51 1.28572 0.00002 0.00000 0.00126 0.00126 1.28698 A52 2.09489 0.00001 0.00000 -0.00030 -0.00030 2.09459 A53 2.09409 0.00000 0.00000 0.00016 0.00016 2.09425 A54 2.01214 -0.00001 0.00000 -0.00015 -0.00015 2.01199 D1 0.00076 0.00000 0.00000 -0.00063 -0.00063 0.00014 D2 -2.96356 0.00000 0.00000 -0.00103 -0.00103 -2.96459 D3 -2.23376 0.00000 0.00000 -0.00157 -0.00156 -2.23532 D4 -1.87983 0.00000 0.00000 -0.00244 -0.00244 -1.88226 D5 2.96550 0.00000 0.00000 -0.00069 -0.00070 2.96480 D6 0.00117 -0.00001 0.00000 -0.00110 -0.00110 0.00007 D7 0.73097 0.00000 0.00000 -0.00163 -0.00163 0.72934 D8 1.08491 -0.00001 0.00000 -0.00251 -0.00251 1.08240 D9 2.23623 0.00000 0.00000 -0.00073 -0.00073 2.23550 D10 -0.72809 -0.00001 0.00000 -0.00113 -0.00113 -0.72922 D11 0.00171 -0.00001 0.00000 -0.00167 -0.00167 0.00004 D12 0.35564 -0.00001 0.00000 -0.00254 -0.00254 0.35310 D13 1.88409 -0.00001 0.00000 -0.00157 -0.00157 1.88252 D14 -1.08024 -0.00001 0.00000 -0.00197 -0.00197 -1.08220 D15 -0.35043 -0.00001 0.00000 -0.00251 -0.00250 -0.35294 D16 0.00350 -0.00001 0.00000 -0.00338 -0.00338 0.00012 D17 0.01100 0.00001 0.00000 0.00030 0.00030 0.01130 D18 -2.71744 0.00001 0.00000 0.00085 0.00085 -2.71659 D19 1.98110 0.00001 0.00000 -0.00195 -0.00195 1.97915 D20 -2.95152 0.00001 0.00000 0.00035 0.00035 -2.95118 D21 0.60322 0.00001 0.00000 0.00089 0.00089 0.60411 D22 -0.98142 0.00001 0.00000 -0.00191 -0.00191 -0.98333 D23 -2.34606 -0.00001 0.00000 -0.00004 -0.00004 -2.34610 D24 2.16766 0.00001 0.00000 0.00330 0.00330 2.17095 D25 -1.92727 0.00003 0.00000 0.00431 0.00430 -1.92297 D26 1.76612 -0.00001 0.00000 -0.00006 -0.00006 1.76605 D27 -0.00335 0.00001 0.00000 0.00327 0.00327 -0.00008 D28 2.18490 0.00002 0.00000 0.00428 0.00428 2.18918 D29 -0.60371 0.00001 0.00000 -0.00053 -0.00053 -0.60424 D30 2.95121 0.00000 0.00000 0.00010 0.00009 2.95130 D31 0.98612 -0.00001 0.00000 -0.00255 -0.00255 0.98357 D32 2.71730 0.00001 0.00000 -0.00090 -0.00090 2.71640 D33 -0.01097 -0.00001 0.00000 -0.00028 -0.00028 -0.01124 D34 -1.97605 -0.00001 0.00000 -0.00292 -0.00292 -1.97897 D35 -1.76575 -0.00001 0.00000 -0.00026 -0.00026 -1.76602 D36 -2.19370 0.00000 0.00000 0.00427 0.00427 -2.18943 D37 -0.00335 0.00001 0.00000 0.00327 0.00327 -0.00008 D38 2.34651 0.00000 0.00000 -0.00050 -0.00050 2.34601 D39 1.91856 0.00001 0.00000 0.00403 0.00403 1.92259 D40 -2.17428 0.00002 0.00000 0.00303 0.00303 -2.17124 D41 -3.06374 0.00003 0.00000 0.00428 0.00428 -3.05946 D42 1.94737 -0.00003 0.00000 -0.00333 -0.00333 1.94405 D43 3.05562 0.00001 0.00000 0.00358 0.00358 3.05920 D44 -1.94075 -0.00001 0.00000 -0.00301 -0.00301 -1.94376 D45 0.00173 -0.00001 0.00000 -0.00169 -0.00169 0.00004 D46 -0.40335 0.00000 0.00000 -0.00305 -0.00305 -0.40640 D47 -0.86075 0.00002 0.00000 -0.00200 -0.00199 -0.86275 D48 1.39606 0.00000 0.00000 -0.00168 -0.00168 1.39438 D49 -2.18944 0.00000 0.00000 -0.00247 -0.00247 -2.19191 D50 0.40979 -0.00001 0.00000 -0.00318 -0.00318 0.40661 D51 0.00472 0.00000 0.00000 -0.00455 -0.00455 0.00017 D52 -0.45269 0.00002 0.00000 -0.00349 -0.00349 -0.45618 D53 1.80412 0.00000 0.00000 -0.00317 -0.00318 1.80095 D54 -1.78137 0.00000 0.00000 -0.00397 -0.00397 -1.78534 D55 0.86515 0.00000 0.00000 -0.00219 -0.00220 0.86296 D56 0.46008 0.00001 0.00000 -0.00356 -0.00356 0.45652 D57 0.00267 0.00003 0.00000 -0.00251 -0.00251 0.00016 D58 2.25948 0.00001 0.00000 -0.00219 -0.00219 2.25729 D59 -1.32601 0.00001 0.00000 -0.00298 -0.00298 -1.32899 D60 2.19409 -0.00001 0.00000 -0.00190 -0.00190 2.19219 D61 1.78902 0.00000 0.00000 -0.00327 -0.00327 1.78575 D62 1.33161 0.00002 0.00000 -0.00221 -0.00221 1.32940 D63 -2.69476 0.00000 0.00000 -0.00190 -0.00190 -2.69666 D64 0.00292 0.00000 0.00000 -0.00269 -0.00269 0.00024 D65 -1.39184 0.00000 0.00000 -0.00244 -0.00244 -1.39428 D66 -1.79691 0.00001 0.00000 -0.00381 -0.00380 -1.80072 D67 -2.25432 0.00003 0.00000 -0.00275 -0.00275 -2.25707 D68 0.00249 0.00001 0.00000 -0.00243 -0.00243 0.00006 D69 2.70018 0.00000 0.00000 -0.00322 -0.00322 2.69696 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008932 0.001800 NO RMS Displacement 0.001677 0.001200 NO Predicted change in Energy=-4.811094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060436 0.060123 -0.149525 2 1 0 2.158383 0.000504 -0.078661 3 6 0 0.304088 -0.236344 0.987567 4 1 0 0.834894 -0.518133 1.911091 5 6 0 -1.068083 -0.383214 0.915955 6 1 0 -1.671535 0.220806 0.221181 7 1 0 -1.622675 -0.789134 1.773401 8 6 0 0.462805 0.216932 -1.385544 9 1 0 1.081476 0.270809 -2.292125 10 1 0 -0.537761 0.665258 -1.483215 11 6 0 -1.170547 -1.991850 -0.459733 12 1 0 -2.266636 -1.901268 -0.489162 13 1 0 -0.776882 -2.685847 0.296954 14 6 0 -0.422252 -1.698506 -1.585097 15 1 0 0.566571 -2.159212 -1.723558 16 1 0 -0.923151 -1.374401 -2.509508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101845 0.000000 3 C 1.397475 2.152057 0.000000 4 H 2.152066 2.445347 1.101842 0.000000 5 C 2.421238 3.398026 1.381866 2.151702 0.000000 6 H 2.761686 3.847949 2.167815 3.111915 1.100775 7 H 3.408515 4.283697 2.153028 2.476297 1.098889 8 C 1.381845 2.151690 2.421221 3.398026 2.828550 9 H 2.153036 2.476331 3.408507 4.283720 3.916648 10 H 2.167753 3.111891 2.761587 3.847846 2.671433 11 C 3.046984 3.898264 2.711278 3.437215 2.119133 12 H 3.877089 4.833843 3.400195 4.158578 2.390684 13 H 3.333982 3.996667 2.765051 3.146783 2.402099 14 C 2.711458 3.437391 3.046980 3.898337 2.898681 15 H 2.765308 3.147050 3.334145 3.996976 3.576771 16 H 3.400294 4.158754 3.876961 4.833800 3.568929 6 7 8 9 10 6 H 0.000000 7 H 1.852500 0.000000 8 C 2.671514 3.916674 0.000000 9 H 3.728039 4.996440 1.098884 0.000000 10 H 2.094743 3.727982 1.100758 1.852526 0.000000 11 C 2.368645 2.576399 2.898911 3.680882 2.916875 12 H 2.315585 2.602061 3.569330 4.379321 3.250263 13 H 3.042167 2.548094 3.576836 4.347257 3.802117 14 C 2.916694 3.680690 2.119445 2.576681 2.368776 15 H 3.802054 4.347257 2.402308 2.548214 3.042194 16 H 3.249835 4.378948 2.390922 2.602403 2.315602 11 12 13 14 15 11 C 0.000000 12 H 1.100219 0.000000 13 H 1.099627 1.858201 0.000000 14 C 1.382910 2.154980 2.154698 0.000000 15 H 2.154727 3.101182 2.482878 1.099634 0.000000 16 H 2.155001 2.482809 3.101212 1.100218 1.858203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255589 0.697927 -0.286660 2 1 0 1.843954 1.221419 -1.057273 3 6 0 1.254626 -0.699547 -0.286604 4 1 0 1.842367 -1.223927 -1.057086 5 6 0 0.382716 -1.414457 0.512289 6 1 0 0.088575 -1.047357 1.507490 7 1 0 0.270561 -2.498342 0.370266 8 6 0 0.384739 1.414092 0.512230 9 1 0 0.273942 2.498097 0.370092 10 1 0 0.090111 1.047386 1.507412 11 6 0 -1.456418 -0.690573 -0.252106 12 1 0 -2.001548 -1.240235 0.529678 13 1 0 -1.301495 -1.240582 -1.191612 14 6 0 -1.455643 0.692337 -0.252044 15 1 0 -1.300163 1.242295 -1.191494 16 1 0 -1.999958 1.242573 0.529902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764032 3.8582426 2.4540637 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1990496387 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654649704 A.U. after 11 cycles Convg = 0.5936D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007387 -0.000003387 -0.000006472 2 1 -0.000000203 0.000000716 -0.000000081 3 6 -0.000011663 0.000003742 0.000008393 4 1 0.000000041 -0.000003583 -0.000001283 5 6 0.000002523 0.000013533 0.000006782 6 1 0.000007077 -0.000000060 0.000001717 7 1 0.000000500 -0.000000828 0.000000577 8 6 -0.000000244 -0.000004668 -0.000000250 9 1 -0.000000926 0.000000451 0.000000527 10 1 -0.000003635 0.000001601 -0.000002766 11 6 0.000000702 -0.000005626 -0.000017459 12 1 -0.000002961 -0.000001432 0.000000084 13 1 0.000002726 -0.000005362 0.000004252 14 6 -0.000003492 -0.000000372 0.000001172 15 1 0.000001321 0.000006470 0.000003900 16 1 0.000000845 -0.000001196 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017459 RMS 0.000004911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007467 RMS 0.000001492 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06357 0.00115 0.00460 0.00552 0.00847 Eigenvalues --- 0.00981 0.01162 0.01410 0.01464 0.01524 Eigenvalues --- 0.01580 0.02193 0.02474 0.02760 0.02844 Eigenvalues --- 0.02949 0.03109 0.03310 0.03929 0.04053 Eigenvalues --- 0.05210 0.05383 0.05609 0.05774 0.06766 Eigenvalues --- 0.07617 0.08969 0.09708 0.27354 0.28479 Eigenvalues --- 0.29391 0.30660 0.33490 0.33753 0.36656 Eigenvalues --- 0.39936 0.40179 0.41286 0.41931 0.48575 Eigenvalues --- 0.50092 0.69228 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 R14 1 0.40279 0.35169 0.20139 -0.19240 0.18212 D63 R20 R2 R13 D32 1 -0.17236 0.17177 0.16988 0.15481 0.14950 RFO step: Lambda0=7.665102442D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008094 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64084 0.00001 0.00000 0.00001 0.00001 2.64085 R3 2.61131 0.00000 0.00000 0.00004 0.00004 2.61135 R4 5.12391 0.00000 0.00000 -0.00014 -0.00014 5.12378 R5 5.22568 0.00000 0.00000 -0.00027 -0.00027 5.22541 R6 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R7 2.61135 -0.00001 0.00000 -0.00002 -0.00002 2.61133 R8 5.12357 0.00000 0.00000 -0.00002 -0.00002 5.12356 R9 5.22519 0.00000 0.00000 -0.00011 -0.00011 5.22508 R10 2.08016 0.00000 0.00000 -0.00002 -0.00002 2.08014 R11 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R12 4.00458 0.00001 0.00000 0.00013 0.00013 4.00471 R13 4.51774 0.00000 0.00000 0.00018 0.00018 4.51792 R14 4.53931 0.00000 0.00000 -0.00004 -0.00004 4.53927 R15 4.47609 0.00000 0.00000 0.00016 0.00016 4.47625 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R17 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R18 4.00517 0.00000 0.00000 -0.00022 -0.00022 4.00495 R19 4.53970 0.00000 0.00000 -0.00014 -0.00014 4.53956 R20 4.51819 0.00000 0.00000 -0.00007 -0.00007 4.51812 R21 4.47634 0.00000 0.00000 -0.00002 -0.00002 4.47631 R22 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R23 2.07799 0.00000 0.00000 0.00001 0.00001 2.07801 R24 2.61332 0.00000 0.00000 0.00001 0.00001 2.61333 R25 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R26 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.06633 0.00000 0.00000 0.00001 0.00001 2.06634 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.14581 0.00000 0.00000 -0.00001 -0.00001 2.14579 A4 1.74279 0.00000 0.00000 -0.00003 -0.00003 1.74276 A5 2.11509 0.00000 0.00000 -0.00002 -0.00002 2.11506 A6 1.56804 0.00000 0.00000 0.00001 0.00001 1.56806 A7 1.76831 0.00000 0.00000 -0.00004 -0.00004 1.76827 A8 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A9 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11508 A10 1.56818 0.00000 0.00000 -0.00001 -0.00001 1.56816 A11 1.76837 0.00000 0.00000 0.00004 0.00004 1.76841 A12 2.08819 0.00000 0.00000 0.00000 0.00000 2.08819 A13 2.14581 0.00000 0.00000 -0.00008 -0.00008 2.14573 A14 1.74276 0.00000 0.00000 -0.00009 -0.00009 1.74267 A15 2.11618 0.00000 0.00000 -0.00006 -0.00006 2.11612 A16 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A17 2.20902 0.00000 0.00000 -0.00008 -0.00008 2.20894 A18 2.00260 0.00000 0.00000 0.00005 0.00005 2.00265 A19 1.26885 0.00000 0.00000 0.00004 0.00004 1.26889 A20 2.01508 0.00000 0.00000 0.00004 0.00004 2.01512 A21 1.77392 0.00000 0.00000 -0.00001 -0.00001 1.77392 A22 1.54182 0.00000 0.00000 0.00003 0.00003 1.54185 A23 1.47883 0.00000 0.00000 -0.00003 -0.00003 1.47879 A24 0.79627 0.00000 0.00000 -0.00001 -0.00001 0.79627 A25 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A26 2.11614 0.00000 0.00000 0.00003 0.00003 2.11617 A27 2.20888 0.00000 0.00000 0.00003 0.00003 2.20892 A28 2.00268 0.00000 0.00000 -0.00004 -0.00004 2.00264 A29 1.77393 0.00000 0.00000 0.00000 0.00000 1.77392 A30 1.47876 0.00000 0.00000 0.00004 0.00004 1.47881 A31 1.54195 0.00000 0.00000 -0.00007 -0.00007 1.54188 A32 2.01488 0.00000 0.00000 0.00012 0.00012 2.01500 A33 1.26868 0.00000 0.00000 0.00013 0.00013 1.26881 A34 0.79620 0.00000 0.00000 0.00002 0.00002 0.79622 A35 0.87205 0.00000 0.00000 -0.00003 -0.00003 0.87202 A36 2.09765 0.00000 0.00000 0.00003 0.00003 2.09769 A37 1.57355 0.00000 0.00000 -0.00003 -0.00003 1.57351 A38 1.91887 0.00000 0.00000 0.00001 0.00001 1.91888 A39 1.28707 0.00000 0.00000 0.00004 0.00004 1.28711 A40 2.05721 0.00000 0.00000 -0.00011 -0.00011 2.05710 A41 1.72160 0.00000 0.00000 0.00004 0.00004 1.72164 A42 2.01199 0.00000 0.00000 0.00001 0.00001 2.01200 A43 2.09421 0.00000 0.00000 0.00002 0.00002 2.09423 A44 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09454 A45 0.87196 0.00000 0.00000 0.00004 0.00004 0.87200 A46 1.57342 0.00000 0.00000 0.00003 0.00003 1.57345 A47 2.09756 0.00000 0.00000 0.00010 0.00010 2.09766 A48 1.91882 0.00000 0.00000 -0.00002 -0.00002 1.91881 A49 1.72165 0.00000 0.00000 -0.00007 -0.00007 1.72159 A50 2.05708 0.00000 0.00000 0.00005 0.00005 2.05713 A51 1.28698 0.00000 0.00000 0.00011 0.00011 1.28709 A52 2.09459 0.00000 0.00000 -0.00003 -0.00003 2.09456 A53 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A54 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 0.00014 0.00000 0.00000 -0.00017 -0.00017 -0.00003 D2 -2.96459 0.00000 0.00000 -0.00013 -0.00013 -2.96472 D3 -2.23532 0.00000 0.00000 -0.00007 -0.00007 -2.23539 D4 -1.88226 0.00000 0.00000 -0.00009 -0.00009 -1.88235 D5 2.96480 0.00000 0.00000 -0.00020 -0.00020 2.96460 D6 0.00007 0.00000 0.00000 -0.00016 -0.00016 -0.00009 D7 0.72934 0.00000 0.00000 -0.00010 -0.00010 0.72924 D8 1.08240 0.00000 0.00000 -0.00011 -0.00011 1.08228 D9 2.23550 0.00000 0.00000 -0.00017 -0.00017 2.23533 D10 -0.72922 0.00000 0.00000 -0.00014 -0.00014 -0.72936 D11 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D12 0.35310 0.00000 0.00000 -0.00009 -0.00009 0.35301 D13 1.88252 0.00000 0.00000 -0.00022 -0.00022 1.88230 D14 -1.08220 0.00000 0.00000 -0.00018 -0.00018 -1.08239 D15 -0.35294 0.00000 0.00000 -0.00012 -0.00012 -0.35306 D16 0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D17 0.01130 0.00000 0.00000 -0.00003 -0.00003 0.01128 D18 -2.71659 0.00000 0.00000 0.00009 0.00009 -2.71650 D19 1.97915 0.00000 0.00000 -0.00014 -0.00014 1.97901 D20 -2.95118 0.00000 0.00000 0.00000 0.00000 -2.95118 D21 0.60411 0.00000 0.00000 0.00012 0.00012 0.60423 D22 -0.98333 0.00000 0.00000 -0.00011 -0.00011 -0.98344 D23 -2.34610 0.00000 0.00000 0.00004 0.00004 -2.34606 D24 2.17095 0.00000 0.00000 0.00016 0.00016 2.17111 D25 -1.92297 0.00000 0.00000 0.00022 0.00022 -1.92275 D26 1.76605 0.00000 0.00000 0.00001 0.00001 1.76607 D27 -0.00008 0.00000 0.00000 0.00014 0.00014 0.00005 D28 2.18918 0.00000 0.00000 0.00020 0.00020 2.18938 D29 -0.60424 0.00000 0.00000 0.00006 0.00006 -0.60417 D30 2.95130 0.00000 0.00000 0.00001 0.00001 2.95131 D31 0.98357 0.00000 0.00000 0.00002 0.00002 0.98359 D32 2.71640 0.00000 0.00000 0.00010 0.00010 2.71650 D33 -0.01124 0.00000 0.00000 0.00005 0.00005 -0.01120 D34 -1.97897 0.00000 0.00000 0.00005 0.00005 -1.97892 D35 -1.76602 0.00000 0.00000 0.00005 0.00005 -1.76597 D36 -2.18943 0.00000 0.00000 0.00012 0.00012 -2.18931 D37 -0.00008 0.00000 0.00000 0.00014 0.00014 0.00005 D38 2.34601 0.00000 0.00000 0.00009 0.00009 2.34610 D39 1.92259 0.00000 0.00000 0.00016 0.00016 1.92276 D40 -2.17124 0.00000 0.00000 0.00018 0.00018 -2.17107 D41 -3.05946 0.00000 0.00000 0.00011 0.00011 -3.05935 D42 1.94405 0.00000 0.00000 -0.00008 -0.00008 1.94397 D43 3.05920 0.00000 0.00000 0.00014 0.00014 3.05934 D44 -1.94376 0.00000 0.00000 -0.00017 -0.00017 -1.94394 D45 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D46 -0.40640 0.00000 0.00000 -0.00014 -0.00014 -0.40654 D47 -0.86275 0.00000 0.00000 -0.00013 -0.00013 -0.86287 D48 1.39438 0.00000 0.00000 -0.00013 -0.00013 1.39425 D49 -2.19191 0.00000 0.00000 -0.00022 -0.00022 -2.19213 D50 0.40661 0.00000 0.00000 -0.00010 -0.00010 0.40651 D51 0.00017 0.00000 0.00000 -0.00018 -0.00018 -0.00001 D52 -0.45618 0.00000 0.00000 -0.00016 -0.00016 -0.45634 D53 1.80095 0.00000 0.00000 -0.00016 -0.00016 1.80078 D54 -1.78534 0.00000 0.00000 -0.00025 -0.00025 -1.78559 D55 0.86296 0.00000 0.00000 -0.00011 -0.00011 0.86284 D56 0.45652 0.00000 0.00000 -0.00019 -0.00019 0.45633 D57 0.00016 0.00000 0.00000 -0.00017 -0.00017 -0.00001 D58 2.25729 0.00000 0.00000 -0.00017 -0.00017 2.25712 D59 -1.32899 0.00000 0.00000 -0.00026 -0.00026 -1.32926 D60 2.19219 0.00000 0.00000 -0.00004 -0.00004 2.19214 D61 1.78575 0.00000 0.00000 -0.00012 -0.00012 1.78563 D62 1.32940 0.00000 0.00000 -0.00010 -0.00010 1.32930 D63 -2.69666 0.00000 0.00000 -0.00010 -0.00010 -2.69676 D64 0.00024 0.00000 0.00000 -0.00019 -0.00019 0.00004 D65 -1.39428 0.00000 0.00000 0.00001 0.00001 -1.39427 D66 -1.80072 0.00000 0.00000 -0.00007 -0.00007 -1.80078 D67 -2.25707 0.00000 0.00000 -0.00005 -0.00005 -2.25712 D68 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D69 2.69696 0.00000 0.00000 -0.00014 -0.00014 2.69681 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000371 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-3.426674D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.7115 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,5) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,11) 2.7113 -DE/DX = 0.0 ! ! R9 R(3,13) 2.7651 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,11) 2.1191 -DE/DX = 0.0 ! ! R13 R(5,12) 2.3907 -DE/DX = 0.0 ! ! R14 R(5,13) 2.4021 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3686 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R17 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R18 R(8,14) 2.1194 -DE/DX = 0.0 ! ! R19 R(8,15) 2.4023 -DE/DX = 0.0 ! ! R20 R(8,16) 2.3909 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3688 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3919 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.645 -DE/DX = 0.0 ! ! A3 A(2,1,14) 122.9458 -DE/DX = 0.0 ! ! A4 A(2,1,15) 99.8543 -DE/DX = 0.0 ! ! A5 A(3,1,8) 121.1854 -DE/DX = 0.0 ! ! A6 A(3,1,14) 89.8424 -DE/DX = 0.0 ! ! A7 A(3,1,15) 101.3167 -DE/DX = 0.0 ! ! A8 A(1,3,4) 118.393 -DE/DX = 0.0 ! ! A9 A(1,3,5) 121.1854 -DE/DX = 0.0 ! ! A10 A(1,3,11) 89.8499 -DE/DX = 0.0 ! ! A11 A(1,3,13) 101.3203 -DE/DX = 0.0 ! ! A12 A(4,3,5) 119.6446 -DE/DX = 0.0 ! ! A13 A(4,3,11) 122.9457 -DE/DX = 0.0 ! ! A14 A(4,3,13) 99.8529 -DE/DX = 0.0 ! ! A15 A(3,5,6) 121.2483 -DE/DX = 0.0 ! ! A16 A(3,5,7) 119.9979 -DE/DX = 0.0 ! ! A17 A(3,5,12) 126.5678 -DE/DX = 0.0 ! ! A18 A(6,5,7) 114.7407 -DE/DX = 0.0 ! ! A19 A(6,5,12) 72.7 -DE/DX = 0.0 ! ! A20 A(6,5,13) 115.4557 -DE/DX = 0.0 ! ! A21 A(7,5,11) 101.6384 -DE/DX = 0.0 ! ! A22 A(7,5,12) 88.34 -DE/DX = 0.0 ! ! A23 A(7,5,13) 84.7305 -DE/DX = 0.0 ! ! A24 A(12,5,13) 45.6232 -DE/DX = 0.0 ! ! A25 A(1,8,9) 120.0008 -DE/DX = 0.0 ! ! A26 A(1,8,10) 121.2456 -DE/DX = 0.0 ! ! A27 A(1,8,16) 126.5598 -DE/DX = 0.0 ! ! A28 A(9,8,10) 114.7452 -DE/DX = 0.0 ! ! A29 A(9,8,14) 101.6385 -DE/DX = 0.0 ! ! A30 A(9,8,15) 84.7268 -DE/DX = 0.0 ! ! A31 A(9,8,16) 88.3473 -DE/DX = 0.0 ! ! A32 A(10,8,15) 115.4442 -DE/DX = 0.0 ! ! A33 A(10,8,16) 72.6899 -DE/DX = 0.0 ! ! A34 A(15,8,16) 45.6187 -DE/DX = 0.0 ! ! A35 A(3,11,6) 49.9647 -DE/DX = 0.0 ! ! A36 A(3,11,12) 120.1867 -DE/DX = 0.0 ! ! A37 A(3,11,14) 90.1575 -DE/DX = 0.0 ! ! A38 A(5,11,14) 109.9434 -DE/DX = 0.0 ! ! A39 A(6,11,12) 73.7438 -DE/DX = 0.0 ! ! A40 A(6,11,13) 117.8696 -DE/DX = 0.0 ! ! A41 A(6,11,14) 98.6402 -DE/DX = 0.0 ! ! A42 A(12,11,13) 115.2787 -DE/DX = 0.0 ! ! A43 A(12,11,14) 119.9894 -DE/DX = 0.0 ! ! A44 A(13,11,14) 120.009 -DE/DX = 0.0 ! ! A45 A(1,14,10) 49.9597 -DE/DX = 0.0 ! ! A46 A(1,14,11) 90.1502 -DE/DX = 0.0 ! ! A47 A(1,14,16) 120.1811 -DE/DX = 0.0 ! ! A48 A(8,14,11) 109.9404 -DE/DX = 0.0 ! ! A49 A(10,14,11) 98.6435 -DE/DX = 0.0 ! ! A50 A(10,14,15) 117.8619 -DE/DX = 0.0 ! ! A51 A(10,14,16) 73.7385 -DE/DX = 0.0 ! ! A52 A(11,14,15) 120.0112 -DE/DX = 0.0 ! ! A53 A(11,14,16) 119.9914 -DE/DX = 0.0 ! ! A54 A(15,14,16) 115.2785 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0079 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.8585 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -128.0747 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -107.8458 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 169.8706 -DE/DX = 0.0 ! ! D6 D(8,1,3,5) 0.0042 -DE/DX = 0.0 ! ! D7 D(8,1,3,11) 41.788 -DE/DX = 0.0 ! ! D8 D(8,1,3,13) 62.0169 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 128.085 -DE/DX = 0.0 ! ! D10 D(14,1,3,5) -41.7814 -DE/DX = 0.0 ! ! D11 D(14,1,3,11) 0.0024 -DE/DX = 0.0 ! ! D12 D(14,1,3,13) 20.2313 -DE/DX = 0.0 ! ! D13 D(15,1,3,4) 107.8606 -DE/DX = 0.0 ! ! D14 D(15,1,3,5) -62.0057 -DE/DX = 0.0 ! ! D15 D(15,1,3,11) -20.2219 -DE/DX = 0.0 ! ! D16 D(15,1,3,13) 0.007 -DE/DX = 0.0 ! ! D17 D(2,1,8,9) 0.6476 -DE/DX = 0.0 ! ! D18 D(2,1,8,10) -155.6492 -DE/DX = 0.0 ! ! D19 D(2,1,8,16) 113.397 -DE/DX = 0.0 ! ! D20 D(3,1,8,9) -169.09 -DE/DX = 0.0 ! ! D21 D(3,1,8,10) 34.6132 -DE/DX = 0.0 ! ! D22 D(3,1,8,16) -56.3406 -DE/DX = 0.0 ! ! D23 D(2,1,14,10) -134.4215 -DE/DX = 0.0 ! ! D24 D(2,1,14,11) 124.3865 -DE/DX = 0.0 ! ! D25 D(2,1,14,16) -110.1781 -DE/DX = 0.0 ! ! D26 D(3,1,14,10) 101.1873 -DE/DX = 0.0 ! ! D27 D(3,1,14,11) -0.0047 -DE/DX = 0.0 ! ! D28 D(3,1,14,16) 125.4307 -DE/DX = 0.0 ! ! D29 D(1,3,5,6) -34.6202 -DE/DX = 0.0 ! ! D30 D(1,3,5,7) 169.0972 -DE/DX = 0.0 ! ! D31 D(1,3,5,12) 56.3547 -DE/DX = 0.0 ! ! D32 D(4,3,5,6) 155.6384 -DE/DX = 0.0 ! ! D33 D(4,3,5,7) -0.6442 -DE/DX = 0.0 ! ! D34 D(4,3,5,12) -113.3868 -DE/DX = 0.0 ! ! D35 D(1,3,11,6) -101.1853 -DE/DX = 0.0 ! ! D36 D(1,3,11,12) -125.4452 -DE/DX = 0.0 ! ! D37 D(1,3,11,14) -0.0047 -DE/DX = 0.0 ! ! D38 D(4,3,11,6) 134.4163 -DE/DX = 0.0 ! ! D39 D(4,3,11,12) 110.1564 -DE/DX = 0.0 ! ! D40 D(4,3,11,14) -124.4031 -DE/DX = 0.0 ! ! D41 D(7,5,11,14) -175.2942 -DE/DX = 0.0 ! ! D42 D(11,5,13,3) 111.3857 -DE/DX = 0.0 ! ! D43 D(9,8,14,11) 175.2793 -DE/DX = 0.0 ! ! D44 D(14,8,15,1) -111.3694 -DE/DX = 0.0 ! ! D45 D(3,11,14,1) 0.0024 -DE/DX = 0.0 ! ! D46 D(3,11,14,8) -23.2848 -DE/DX = 0.0 ! ! D47 D(3,11,14,10) -49.4318 -DE/DX = 0.0 ! ! D48 D(3,11,14,15) 79.8922 -DE/DX = 0.0 ! ! D49 D(3,11,14,16) -125.587 -DE/DX = 0.0 ! ! D50 D(5,11,14,1) 23.297 -DE/DX = 0.0 ! ! D51 D(5,11,14,8) 0.0098 -DE/DX = 0.0 ! ! D52 D(5,11,14,10) -26.1373 -DE/DX = 0.0 ! ! D53 D(5,11,14,15) 103.1867 -DE/DX = 0.0 ! ! D54 D(5,11,14,16) -102.2925 -DE/DX = 0.0 ! ! D55 D(6,11,14,1) 49.4437 -DE/DX = 0.0 ! ! D56 D(6,11,14,8) 26.1564 -DE/DX = 0.0 ! ! D57 D(6,11,14,10) 0.0094 -DE/DX = 0.0 ! ! D58 D(6,11,14,15) 129.3334 -DE/DX = 0.0 ! ! D59 D(6,11,14,16) -76.1458 -DE/DX = 0.0 ! ! D60 D(12,11,14,1) 125.6031 -DE/DX = 0.0 ! ! D61 D(12,11,14,8) 102.3158 -DE/DX = 0.0 ! ! D62 D(12,11,14,10) 76.1688 -DE/DX = 0.0 ! ! D63 D(12,11,14,15) -154.5072 -DE/DX = 0.0 ! ! D64 D(12,11,14,16) 0.0136 -DE/DX = 0.0 ! ! D65 D(13,11,14,1) -79.8862 -DE/DX = 0.0 ! ! D66 D(13,11,14,8) -103.1735 -DE/DX = 0.0 ! ! D67 D(13,11,14,10) -129.3205 -DE/DX = 0.0 ! ! D68 D(13,11,14,15) 0.0035 -DE/DX = 0.0 ! ! D69 D(13,11,14,16) 154.5243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060436 0.060123 -0.149525 2 1 0 2.158383 0.000504 -0.078661 3 6 0 0.304088 -0.236344 0.987567 4 1 0 0.834894 -0.518133 1.911091 5 6 0 -1.068083 -0.383214 0.915955 6 1 0 -1.671535 0.220806 0.221181 7 1 0 -1.622675 -0.789134 1.773401 8 6 0 0.462805 0.216932 -1.385544 9 1 0 1.081476 0.270809 -2.292125 10 1 0 -0.537761 0.665258 -1.483215 11 6 0 -1.170547 -1.991850 -0.459733 12 1 0 -2.266636 -1.901268 -0.489162 13 1 0 -0.776882 -2.685847 0.296954 14 6 0 -0.422252 -1.698506 -1.585097 15 1 0 0.566571 -2.159212 -1.723558 16 1 0 -0.923151 -1.374401 -2.509508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101845 0.000000 3 C 1.397475 2.152057 0.000000 4 H 2.152066 2.445347 1.101842 0.000000 5 C 2.421238 3.398026 1.381866 2.151702 0.000000 6 H 2.761686 3.847949 2.167815 3.111915 1.100775 7 H 3.408515 4.283697 2.153028 2.476297 1.098889 8 C 1.381845 2.151690 2.421221 3.398026 2.828550 9 H 2.153036 2.476331 3.408507 4.283720 3.916648 10 H 2.167753 3.111891 2.761587 3.847846 2.671433 11 C 3.046984 3.898264 2.711278 3.437215 2.119133 12 H 3.877089 4.833843 3.400195 4.158578 2.390684 13 H 3.333982 3.996667 2.765051 3.146783 2.402099 14 C 2.711458 3.437391 3.046980 3.898337 2.898681 15 H 2.765308 3.147050 3.334145 3.996976 3.576771 16 H 3.400294 4.158754 3.876961 4.833800 3.568929 6 7 8 9 10 6 H 0.000000 7 H 1.852500 0.000000 8 C 2.671514 3.916674 0.000000 9 H 3.728039 4.996440 1.098884 0.000000 10 H 2.094743 3.727982 1.100758 1.852526 0.000000 11 C 2.368645 2.576399 2.898911 3.680882 2.916875 12 H 2.315585 2.602061 3.569330 4.379321 3.250263 13 H 3.042167 2.548094 3.576836 4.347257 3.802117 14 C 2.916694 3.680690 2.119445 2.576681 2.368776 15 H 3.802054 4.347257 2.402308 2.548214 3.042194 16 H 3.249835 4.378948 2.390922 2.602403 2.315602 11 12 13 14 15 11 C 0.000000 12 H 1.100219 0.000000 13 H 1.099627 1.858201 0.000000 14 C 1.382910 2.154980 2.154698 0.000000 15 H 2.154727 3.101182 2.482878 1.099634 0.000000 16 H 2.155001 2.482809 3.101212 1.100218 1.858203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255589 0.697927 -0.286660 2 1 0 1.843954 1.221419 -1.057273 3 6 0 1.254626 -0.699547 -0.286604 4 1 0 1.842367 -1.223927 -1.057086 5 6 0 0.382716 -1.414457 0.512289 6 1 0 0.088575 -1.047357 1.507490 7 1 0 0.270561 -2.498342 0.370266 8 6 0 0.384739 1.414092 0.512230 9 1 0 0.273942 2.498097 0.370092 10 1 0 0.090111 1.047386 1.507412 11 6 0 -1.456418 -0.690573 -0.252106 12 1 0 -2.001548 -1.240235 0.529678 13 1 0 -1.301495 -1.240582 -1.191612 14 6 0 -1.455643 0.692337 -0.252044 15 1 0 -1.300163 1.242295 -1.191494 16 1 0 -1.999958 1.242573 0.529902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764032 3.8582426 2.4540637 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165103 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878542 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165134 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169124 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890072 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169158 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890070 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212122 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891996 0.000000 0.000000 0.000000 14 C 0.000000 4.212159 0.000000 0.000000 15 H 0.000000 0.000000 0.891990 0.000000 16 H 0.000000 0.000000 0.000000 0.895382 Mulliken atomic charges: 1 1 C -0.165103 2 H 0.121458 3 C -0.165134 4 H 0.121461 5 C -0.169124 6 H 0.109928 7 H 0.102379 8 C -0.169158 9 H 0.102391 10 H 0.109930 11 C -0.212122 12 H 0.104621 13 H 0.108004 14 C -0.212159 15 H 0.108010 16 H 0.104618 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043646 3 C -0.043673 5 C 0.043183 8 C 0.043163 11 C 0.000503 14 C 0.000469 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0002 Z= 0.1266 Tot= 0.5605 N-N= 1.421990496387D+02 E-N=-2.403657718129D+02 KE=-2.140086518302D+01 1|1|UNPC-CHWS-263|FTS|RAM1|ZDO|C6H10|FC1510|05-Feb-2013|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||BUTADIENE ETHYLENE opt||0,1 |C,1.0604364828,0.0601229094,-0.1495251493|H,2.1583827978,0.000503777, -0.0786607876|C,0.3040880368,-0.2363436465,0.9875674704|H,0.8348940221 ,-0.5181328267,1.9110914582|C,-1.0680831768,-0.3832144093,0.9159552934 |H,-1.6715350084,0.2208062075,0.2211810619|H,-1.622675215,-0.789133993 8,1.7734014074|C,0.4628045608,0.2169323094,-1.385544408|H,1.0814763601 ,0.2708087993,-2.2921247332|H,-0.5377609407,0.6652582873,-1.4832154241 |C,-1.1705473881,-1.991849752,-0.459732665|H,-2.2666359445,-1.90126813 14,-0.4891619945|H,-0.7768817403,-2.6858471559,0.296954433|C,-0.422252 3163,-1.6985055069,-1.5850968969|H,0.5665714275,-2.1592119593,-1.72355 80409|H,-0.9231506078,-1.3744013179,-2.5095082546||Version=EM64W-G09Re vC.01|State=1-A|HF=0.1116546|RMSD=5.936e-009|RMSF=4.911e-006|Dipole=-0 .1476409,-0.1051823,-0.1255394|PG=C01 [X(C6H10)]||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 14:36:19 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\PART_2\BUTADIENE_ETHYLENE_OPT_FRE3.chk ---------------------- BUTADIENE ETHYLENE opt ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0604364828,0.0601229094,-0.1495251493 H,0,2.1583827978,0.000503777,-0.0786607876 C,0,0.3040880368,-0.2363436465,0.9875674704 H,0,0.8348940221,-0.5181328267,1.9110914582 C,0,-1.0680831768,-0.3832144093,0.9159552934 H,0,-1.6715350084,0.2208062075,0.2211810619 H,0,-1.622675215,-0.7891339938,1.7734014074 C,0,0.4628045608,0.2169323094,-1.385544408 H,0,1.0814763601,0.2708087993,-2.2921247332 H,0,-0.5377609407,0.6652582873,-1.4832154241 C,0,-1.1705473881,-1.991849752,-0.459732665 H,0,-2.2666359445,-1.9012681314,-0.4891619945 H,0,-0.7768817403,-2.6858471559,0.296954433 C,0,-0.4222523163,-1.6985055069,-1.5850968969 H,0,0.5665714275,-2.1592119593,-1.7235580409 H,0,-0.9231506078,-1.3744013179,-2.5095082546 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.7115 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.7653 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.7113 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.7651 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,11) 2.1191 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.3907 calculate D2E/DX2 analytically ! ! R14 R(5,13) 2.4021 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.3686 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R18 R(8,14) 2.1194 calculate D2E/DX2 analytically ! ! R19 R(8,15) 2.4023 calculate D2E/DX2 analytically ! ! R20 R(8,16) 2.3909 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.3688 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3919 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.645 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 122.9458 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 99.8543 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 121.1854 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 89.8424 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 101.3167 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 118.393 calculate D2E/DX2 analytically ! ! A9 A(1,3,5) 121.1854 calculate D2E/DX2 analytically ! ! A10 A(1,3,11) 89.8499 calculate D2E/DX2 analytically ! ! A11 A(1,3,13) 101.3203 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.6446 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 122.9457 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 99.8529 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 121.2483 calculate D2E/DX2 analytically ! ! A16 A(3,5,7) 119.9979 calculate D2E/DX2 analytically ! ! A17 A(3,5,12) 126.5678 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 114.7407 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 72.7 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 115.4557 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 101.6384 calculate D2E/DX2 analytically ! ! A22 A(7,5,12) 88.34 calculate D2E/DX2 analytically ! ! A23 A(7,5,13) 84.7305 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 45.6232 calculate D2E/DX2 analytically ! ! A25 A(1,8,9) 120.0008 calculate D2E/DX2 analytically ! ! A26 A(1,8,10) 121.2456 calculate D2E/DX2 analytically ! ! A27 A(1,8,16) 126.5598 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 114.7452 calculate D2E/DX2 analytically ! ! A29 A(9,8,14) 101.6385 calculate D2E/DX2 analytically ! ! A30 A(9,8,15) 84.7268 calculate D2E/DX2 analytically ! ! A31 A(9,8,16) 88.3473 calculate D2E/DX2 analytically ! ! A32 A(10,8,15) 115.4442 calculate D2E/DX2 analytically ! ! A33 A(10,8,16) 72.6899 calculate D2E/DX2 analytically ! ! A34 A(15,8,16) 45.6187 calculate D2E/DX2 analytically ! ! A35 A(3,11,6) 49.9647 calculate D2E/DX2 analytically ! ! A36 A(3,11,12) 120.1867 calculate D2E/DX2 analytically ! ! A37 A(3,11,14) 90.1575 calculate D2E/DX2 analytically ! ! A38 A(5,11,14) 109.9434 calculate D2E/DX2 analytically ! ! A39 A(6,11,12) 73.7438 calculate D2E/DX2 analytically ! ! A40 A(6,11,13) 117.8696 calculate D2E/DX2 analytically ! ! A41 A(6,11,14) 98.6402 calculate D2E/DX2 analytically ! ! A42 A(12,11,13) 115.2787 calculate D2E/DX2 analytically ! ! A43 A(12,11,14) 119.9894 calculate D2E/DX2 analytically ! ! A44 A(13,11,14) 120.009 calculate D2E/DX2 analytically ! ! A45 A(1,14,10) 49.9597 calculate D2E/DX2 analytically ! ! A46 A(1,14,11) 90.1502 calculate D2E/DX2 analytically ! ! A47 A(1,14,16) 120.1811 calculate D2E/DX2 analytically ! ! A48 A(8,14,11) 109.9404 calculate D2E/DX2 analytically ! ! A49 A(10,14,11) 98.6435 calculate D2E/DX2 analytically ! ! A50 A(10,14,15) 117.8619 calculate D2E/DX2 analytically ! ! A51 A(10,14,16) 73.7385 calculate D2E/DX2 analytically ! ! A52 A(11,14,15) 120.0112 calculate D2E/DX2 analytically ! ! A53 A(11,14,16) 119.9914 calculate D2E/DX2 analytically ! ! A54 A(15,14,16) 115.2785 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0079 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.8585 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -128.0747 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -107.8458 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,4) 169.8706 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,5) 0.0042 calculate D2E/DX2 analytically ! ! D7 D(8,1,3,11) 41.788 calculate D2E/DX2 analytically ! ! D8 D(8,1,3,13) 62.0169 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) 128.085 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,5) -41.7814 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,11) 0.0024 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,13) 20.2313 calculate D2E/DX2 analytically ! ! D13 D(15,1,3,4) 107.8606 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,5) -62.0057 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,11) -20.2219 calculate D2E/DX2 analytically ! ! D16 D(15,1,3,13) 0.007 calculate D2E/DX2 analytically ! ! D17 D(2,1,8,9) 0.6476 calculate D2E/DX2 analytically ! ! D18 D(2,1,8,10) -155.6492 calculate D2E/DX2 analytically ! ! D19 D(2,1,8,16) 113.397 calculate D2E/DX2 analytically ! ! D20 D(3,1,8,9) -169.09 calculate D2E/DX2 analytically ! ! D21 D(3,1,8,10) 34.6132 calculate D2E/DX2 analytically ! ! D22 D(3,1,8,16) -56.3406 calculate D2E/DX2 analytically ! ! D23 D(2,1,14,10) -134.4215 calculate D2E/DX2 analytically ! ! D24 D(2,1,14,11) 124.3865 calculate D2E/DX2 analytically ! ! D25 D(2,1,14,16) -110.1781 calculate D2E/DX2 analytically ! ! D26 D(3,1,14,10) 101.1873 calculate D2E/DX2 analytically ! ! D27 D(3,1,14,11) -0.0047 calculate D2E/DX2 analytically ! ! D28 D(3,1,14,16) 125.4307 calculate D2E/DX2 analytically ! ! D29 D(1,3,5,6) -34.6202 calculate D2E/DX2 analytically ! ! D30 D(1,3,5,7) 169.0972 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,12) 56.3547 calculate D2E/DX2 analytically ! ! D32 D(4,3,5,6) 155.6384 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,7) -0.6442 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,12) -113.3868 calculate D2E/DX2 analytically ! ! D35 D(1,3,11,6) -101.1853 calculate D2E/DX2 analytically ! ! D36 D(1,3,11,12) -125.4452 calculate D2E/DX2 analytically ! ! D37 D(1,3,11,14) -0.0047 calculate D2E/DX2 analytically ! ! D38 D(4,3,11,6) 134.4163 calculate D2E/DX2 analytically ! ! D39 D(4,3,11,12) 110.1564 calculate D2E/DX2 analytically ! ! D40 D(4,3,11,14) -124.4031 calculate D2E/DX2 analytically ! ! D41 D(7,5,11,14) -175.2942 calculate D2E/DX2 analytically ! ! D42 D(11,5,13,3) 111.3857 calculate D2E/DX2 analytically ! ! D43 D(9,8,14,11) 175.2793 calculate D2E/DX2 analytically ! ! D44 D(14,8,15,1) -111.3694 calculate D2E/DX2 analytically ! ! D45 D(3,11,14,1) 0.0024 calculate D2E/DX2 analytically ! ! D46 D(3,11,14,8) -23.2848 calculate D2E/DX2 analytically ! ! D47 D(3,11,14,10) -49.4318 calculate D2E/DX2 analytically ! ! D48 D(3,11,14,15) 79.8922 calculate D2E/DX2 analytically ! ! D49 D(3,11,14,16) -125.587 calculate D2E/DX2 analytically ! ! D50 D(5,11,14,1) 23.297 calculate D2E/DX2 analytically ! ! D51 D(5,11,14,8) 0.0098 calculate D2E/DX2 analytically ! ! D52 D(5,11,14,10) -26.1373 calculate D2E/DX2 analytically ! ! D53 D(5,11,14,15) 103.1867 calculate D2E/DX2 analytically ! ! D54 D(5,11,14,16) -102.2925 calculate D2E/DX2 analytically ! ! D55 D(6,11,14,1) 49.4437 calculate D2E/DX2 analytically ! ! D56 D(6,11,14,8) 26.1564 calculate D2E/DX2 analytically ! ! D57 D(6,11,14,10) 0.0094 calculate D2E/DX2 analytically ! ! D58 D(6,11,14,15) 129.3334 calculate D2E/DX2 analytically ! ! D59 D(6,11,14,16) -76.1458 calculate D2E/DX2 analytically ! ! D60 D(12,11,14,1) 125.6031 calculate D2E/DX2 analytically ! ! D61 D(12,11,14,8) 102.3158 calculate D2E/DX2 analytically ! ! D62 D(12,11,14,10) 76.1688 calculate D2E/DX2 analytically ! ! D63 D(12,11,14,15) -154.5072 calculate D2E/DX2 analytically ! ! D64 D(12,11,14,16) 0.0136 calculate D2E/DX2 analytically ! ! D65 D(13,11,14,1) -79.8862 calculate D2E/DX2 analytically ! ! D66 D(13,11,14,8) -103.1735 calculate D2E/DX2 analytically ! ! D67 D(13,11,14,10) -129.3205 calculate D2E/DX2 analytically ! ! D68 D(13,11,14,15) 0.0035 calculate D2E/DX2 analytically ! ! D69 D(13,11,14,16) 154.5243 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 1.060436 0.060123 -0.149525 2 1 0 2.158383 0.000504 -0.078661 3 6 0 0.304088 -0.236344 0.987567 4 1 0 0.834894 -0.518133 1.911091 5 6 0 -1.068083 -0.383214 0.915955 6 1 0 -1.671535 0.220806 0.221181 7 1 0 -1.622675 -0.789134 1.773401 8 6 0 0.462805 0.216932 -1.385544 9 1 0 1.081476 0.270809 -2.292125 10 1 0 -0.537761 0.665258 -1.483215 11 6 0 -1.170547 -1.991850 -0.459733 12 1 0 -2.266636 -1.901268 -0.489162 13 1 0 -0.776882 -2.685847 0.296954 14 6 0 -0.422252 -1.698506 -1.585097 15 1 0 0.566571 -2.159212 -1.723558 16 1 0 -0.923151 -1.374401 -2.509508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101845 0.000000 3 C 1.397475 2.152057 0.000000 4 H 2.152066 2.445347 1.101842 0.000000 5 C 2.421238 3.398026 1.381866 2.151702 0.000000 6 H 2.761686 3.847949 2.167815 3.111915 1.100775 7 H 3.408515 4.283697 2.153028 2.476297 1.098889 8 C 1.381845 2.151690 2.421221 3.398026 2.828550 9 H 2.153036 2.476331 3.408507 4.283720 3.916648 10 H 2.167753 3.111891 2.761587 3.847846 2.671433 11 C 3.046984 3.898264 2.711278 3.437215 2.119133 12 H 3.877089 4.833843 3.400195 4.158578 2.390684 13 H 3.333982 3.996667 2.765051 3.146783 2.402099 14 C 2.711458 3.437391 3.046980 3.898337 2.898681 15 H 2.765308 3.147050 3.334145 3.996976 3.576771 16 H 3.400294 4.158754 3.876961 4.833800 3.568929 6 7 8 9 10 6 H 0.000000 7 H 1.852500 0.000000 8 C 2.671514 3.916674 0.000000 9 H 3.728039 4.996440 1.098884 0.000000 10 H 2.094743 3.727982 1.100758 1.852526 0.000000 11 C 2.368645 2.576399 2.898911 3.680882 2.916875 12 H 2.315585 2.602061 3.569330 4.379321 3.250263 13 H 3.042167 2.548094 3.576836 4.347257 3.802117 14 C 2.916694 3.680690 2.119445 2.576681 2.368776 15 H 3.802054 4.347257 2.402308 2.548214 3.042194 16 H 3.249835 4.378948 2.390922 2.602403 2.315602 11 12 13 14 15 11 C 0.000000 12 H 1.100219 0.000000 13 H 1.099627 1.858201 0.000000 14 C 1.382910 2.154980 2.154698 0.000000 15 H 2.154727 3.101182 2.482878 1.099634 0.000000 16 H 2.155001 2.482809 3.101212 1.100218 1.858203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255589 0.697927 -0.286660 2 1 0 1.843954 1.221419 -1.057273 3 6 0 1.254626 -0.699547 -0.286604 4 1 0 1.842367 -1.223927 -1.057086 5 6 0 0.382716 -1.414457 0.512289 6 1 0 0.088575 -1.047357 1.507490 7 1 0 0.270561 -2.498342 0.370266 8 6 0 0.384739 1.414092 0.512230 9 1 0 0.273942 2.498097 0.370092 10 1 0 0.090111 1.047386 1.507412 11 6 0 -1.456418 -0.690573 -0.252106 12 1 0 -2.001548 -1.240235 0.529678 13 1 0 -1.301495 -1.240582 -1.191612 14 6 0 -1.455643 0.692337 -0.252044 15 1 0 -1.300163 1.242295 -1.191494 16 1 0 -1.999958 1.242573 0.529902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764032 3.8582426 2.4540637 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1990496387 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\PART_2\BUTADIENE_ETHYLENE_OPT_FRE3.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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654649704 A.U. after 2 cycles Convg = 0.5290D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.72D-09 Max=4.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165103 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878542 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165134 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169124 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890072 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169158 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890070 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212122 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891996 0.000000 0.000000 0.000000 14 C 0.000000 4.212159 0.000000 0.000000 15 H 0.000000 0.000000 0.891990 0.000000 16 H 0.000000 0.000000 0.000000 0.895382 Mulliken atomic charges: 1 1 C -0.165103 2 H 0.121458 3 C -0.165134 4 H 0.121461 5 C -0.169124 6 H 0.109928 7 H 0.102379 8 C -0.169158 9 H 0.102391 10 H 0.109930 11 C -0.212122 12 H 0.104621 13 H 0.108004 14 C -0.212159 15 H 0.108010 16 H 0.104618 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043646 3 C -0.043673 5 C 0.043183 8 C 0.043163 11 C 0.000503 14 C 0.000469 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168898 2 H 0.101522 3 C -0.168979 4 H 0.101533 5 C -0.032790 6 H 0.044896 7 H 0.067335 8 C -0.032869 9 H 0.067341 10 H 0.044904 11 C -0.129086 12 H 0.064628 13 H 0.052436 14 C -0.129070 15 H 0.052444 16 H 0.064615 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067377 2 H 0.000000 3 C -0.067446 4 H 0.000000 5 C 0.079441 6 H 0.000000 7 H 0.000000 8 C 0.079376 9 H 0.000000 10 H 0.000000 11 C -0.012022 12 H 0.000000 13 H 0.000000 14 C -0.012011 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0002 Z= 0.1266 Tot= 0.5605 N-N= 1.421990496387D+02 E-N=-2.403657718117D+02 KE=-2.140086518330D+01 Exact polarizability: 66.762 0.005 74.363 -8.394 0.006 41.025 Approx polarizability: 55.347 0.004 63.272 -7.302 0.006 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.1604 -2.1303 -0.1072 -0.0033 0.0090 1.3136 Low frequencies --- 2.0716 147.2245 246.6421 ****** 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 A A A Frequencies -- -956.1604 147.2245 246.6421 Red. masses -- 6.2256 1.9527 4.8559 Frc consts -- 3.3534 0.0249 0.1740 IR Inten -- 5.6240 0.2691 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 2 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 3 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 4 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 5 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 6 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 7 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 8 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 9 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 10 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 11 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 12 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 13 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.20 0.27 -0.02 14 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 15 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 16 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 4 5 6 A A A Frequencies -- 272.3723 389.5956 422.0848 Red. masses -- 2.8226 2.8255 2.0647 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4651 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 -0.03 0.12 2 1 0.38 -0.02 0.23 0.11 0.12 0.04 0.39 0.00 0.35 3 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 -0.03 -0.12 4 1 0.38 0.02 0.23 0.11 -0.12 0.04 -0.39 0.01 -0.35 5 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 0.04 0.00 0.05 6 1 -0.12 -0.12 -0.14 0.02 0.47 -0.02 0.28 0.02 0.12 7 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 8 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 -0.04 0.00 -0.05 9 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 10 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 -0.28 0.02 -0.12 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 12 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 13 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 14 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 15 1 -0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 16 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 7 8 9 A A A Frequencies -- 506.0126 629.6237 685.4019 Red. masses -- 3.5553 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8485 0.5522 1.2957 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 2 1 0.25 0.06 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 3 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 4 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 5 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 6 1 0.02 0.18 -0.02 -0.09 -0.48 0.19 0.01 0.03 0.01 7 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 8 6 -0.13 0.00 -0.08 0.01 -0.07 -0.07 0.00 0.00 0.01 9 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 11 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 13 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 14 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 16 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.4695 816.7565 876.3103 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2738 0.3661 0.3661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.07 0.02 0.02 0.01 0.00 0.00 2 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 3 6 -0.05 0.00 -0.04 -0.07 0.02 -0.03 0.01 0.00 0.00 4 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 5 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 6 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 7 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 8 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 9 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 10 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 11 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 12 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 13 1 -0.01 -0.01 0.02 0.04 -0.02 0.03 0.09 -0.42 0.26 14 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 15 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 16 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1979 923.2336 938.4501 Red. masses -- 1.2150 1.1522 1.0717 Frc consts -- 0.6009 0.5786 0.5561 IR Inten -- 2.2330 29.2664 0.9488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 2 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 3 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 4 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 5 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 6 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 7 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 8 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 9 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 10 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 12 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 13 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 15 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 16 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 16 17 18 A A A Frequencies -- 984.3601 992.5143 1046.3990 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6395 2.4781 1.3725 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 1 -0.49 -0.04 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 3 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 4 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 5 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 6 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 7 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 8 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 9 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 10 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 12 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 13 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 14 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 15 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 16 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.06 0.17 19 20 21 A A A Frequencies -- 1088.5031 1100.6054 1101.1061 Red. masses -- 1.5750 1.2084 1.3583 Frc consts -- 1.0995 0.8624 0.9703 IR Inten -- 0.1027 34.9186 0.3922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.08 0.00 -0.01 0.02 0.02 0.04 -0.02 2 1 0.01 0.21 0.02 -0.01 -0.03 0.00 0.00 0.14 0.04 3 6 -0.01 0.06 0.08 0.00 0.02 0.03 -0.02 0.04 0.01 4 1 -0.01 0.21 -0.02 -0.01 0.06 -0.01 0.00 0.13 -0.04 5 6 -0.04 -0.09 -0.05 -0.06 0.01 -0.04 0.06 -0.06 0.03 6 1 0.37 0.22 -0.02 0.31 -0.03 0.09 -0.28 0.19 -0.16 7 1 -0.21 -0.11 0.36 0.23 -0.04 0.12 -0.41 0.00 0.00 8 6 0.04 -0.09 0.05 -0.07 -0.02 -0.05 -0.05 -0.06 -0.02 9 1 0.21 -0.11 -0.36 0.30 0.04 0.12 0.35 -0.01 -0.03 10 1 -0.37 0.22 0.02 0.36 0.07 0.12 0.20 0.18 0.13 11 6 -0.04 0.01 -0.01 -0.04 0.00 -0.02 0.08 -0.02 0.03 12 1 0.12 -0.04 0.06 0.28 -0.08 0.14 -0.31 0.11 -0.15 13 1 0.19 -0.01 0.04 0.32 -0.10 0.10 -0.34 0.05 -0.09 14 6 0.04 0.01 0.01 -0.05 -0.01 -0.02 -0.07 -0.01 -0.02 15 1 -0.20 -0.01 -0.04 0.38 0.11 0.12 0.27 0.03 0.06 16 1 -0.12 -0.04 -0.06 0.33 0.10 0.17 0.24 0.09 0.12 22 23 24 A A A Frequencies -- 1170.6340 1208.3219 1268.0196 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2401 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 3 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 4 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 5 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 6 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 7 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 8 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 9 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 10 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.12 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 13 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 16 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6949 1370.8556 1393.0713 Red. masses -- 1.1965 1.2488 1.1026 Frc consts -- 1.2918 1.3827 1.2607 IR Inten -- 0.0219 0.4079 0.7292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 2 1 -0.09 0.13 0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 3 6 -0.04 0.02 0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 4 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 5 6 0.02 0.02 -0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 6 1 0.16 0.19 -0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 7 1 0.10 0.03 -0.11 0.08 0.04 -0.22 0.22 0.03 -0.40 8 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 9 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 -0.22 0.03 0.40 10 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 11 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 12 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 -0.02 0.17 0.12 13 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 0.07 0.16 -0.09 14 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 15 1 0.07 -0.39 -0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 16 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 0.02 0.17 -0.12 28 29 30 A A A Frequencies -- 1395.5993 1484.0944 1540.6188 Red. masses -- 1.1157 1.8384 3.7964 Frc consts -- 1.2803 2.3857 5.3091 IR Inten -- 0.2952 0.9731 3.6780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 2 1 0.02 -0.06 -0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.05 3 6 0.01 0.01 -0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 4 1 -0.02 -0.06 0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 5 6 0.01 0.01 -0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 6 1 -0.08 -0.17 0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 7 1 -0.10 -0.01 0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 8 6 -0.01 0.01 0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 9 1 0.10 -0.01 -0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 10 1 0.08 -0.18 -0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 11 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 12 1 -0.03 0.36 0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 13 1 0.16 0.37 -0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 14 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 15 1 -0.16 0.37 0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 16 1 0.03 0.36 -0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7342 1720.4562 3144.6737 Red. masses -- 6.6525 8.8678 1.0978 Frc consts -- 11.1911 15.4651 6.3963 IR Inten -- 3.8897 0.0621 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 3 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 5 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 6 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.17 7 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.09 0.01 8 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 9 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.08 -0.01 10 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.16 11 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 12 1 0.05 -0.03 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 13 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 14 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 15 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 16 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.24 0.26 0.34 34 35 36 A A A Frequencies -- 3149.1817 3150.6552 3174.2098 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5809 IR Inten -- 3.0268 0.7827 7.6478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 1 0.13 0.12 -0.17 -0.19 -0.17 0.25 0.04 0.03 -0.05 3 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 4 1 0.14 -0.13 -0.18 0.18 -0.16 -0.24 0.03 -0.03 -0.04 5 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 6 1 -0.16 0.18 0.54 -0.13 0.15 0.44 0.00 0.00 0.01 7 1 0.04 0.31 0.02 0.04 0.27 0.02 0.01 0.05 0.01 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.04 -0.30 0.02 -0.04 0.28 -0.02 0.01 -0.05 0.01 10 1 -0.15 -0.17 0.51 0.14 0.16 -0.47 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 0.01 -0.06 12 1 0.02 0.02 -0.03 -0.08 -0.09 0.11 -0.28 -0.30 0.40 13 1 0.00 -0.01 -0.02 -0.02 0.08 0.12 -0.05 0.22 0.33 14 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 -0.01 -0.06 15 1 0.00 0.02 -0.03 0.02 0.08 -0.12 -0.05 -0.22 0.33 16 1 0.03 -0.03 -0.04 0.08 -0.08 -0.11 -0.28 0.30 0.40 37 38 39 A A A Frequencies -- 3174.5878 3183.4533 3187.2488 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2887 IR Inten -- 12.3714 42.2020 18.2922 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 2 1 -0.33 -0.29 0.42 -0.35 -0.31 0.45 0.04 0.04 -0.06 3 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 0.04 -0.04 -0.06 5 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 7 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 0.01 0.07 0.01 8 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 0.03 -0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 10 1 -0.08 -0.08 0.26 -0.07 -0.07 0.22 0.02 0.03 -0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 12 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 13 1 0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.09 -0.28 -0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 15 1 0.00 -0.01 0.03 0.01 0.02 -0.04 0.09 0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 40 41 42 A A A Frequencies -- 3195.9060 3197.8592 3198.5668 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3293 6.3561 6.3319 IR Inten -- 2.2410 4.4169 40.6578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 5 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 6 1 0.07 -0.11 -0.26 0.08 -0.13 -0.29 0.06 -0.09 -0.21 7 1 0.05 0.47 0.07 0.07 0.61 0.09 0.04 0.36 0.05 8 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 9 1 -0.05 0.46 -0.07 0.06 -0.60 0.09 -0.04 0.38 -0.05 10 1 -0.07 -0.10 0.25 0.08 0.12 -0.29 -0.06 -0.09 0.22 11 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 12 1 -0.14 -0.14 0.21 0.05 0.04 -0.06 0.18 0.18 -0.27 13 1 0.05 -0.16 -0.29 -0.01 0.03 0.06 -0.06 0.19 0.34 14 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 15 1 -0.05 -0.16 0.29 -0.01 -0.02 0.04 0.06 0.19 -0.34 16 1 0.14 -0.14 -0.21 0.04 -0.03 -0.05 -0.19 0.18 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 412.38001 467.76250 735.40928 X 0.99964 0.00026 -0.02693 Y -0.00026 1.00000 0.00002 Z 0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37640 3.85824 2.45406 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.1 (Joules/Mol) 88.86834 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.82 354.86 391.88 560.54 607.29 (Kelvin) 728.04 905.89 986.14 1049.54 1175.13 1260.81 1318.20 1328.33 1350.22 1416.27 1428.00 1505.53 1566.11 1583.52 1584.24 1684.28 1738.50 1824.40 1947.66 1972.35 2004.32 2007.95 2135.28 2216.60 2431.15 2475.35 4524.48 4530.96 4533.08 4566.97 4567.52 4580.27 4585.73 4598.19 4601.00 4602.02 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207942D-51 -51.682057 -119.002335 Total V=0 0.287613D+14 13.458808 30.990050 Vib (Bot) 0.527683D-64 -64.277627 -148.004706 Vib (Bot) 1 0.137837D+01 0.139366 0.320902 Vib (Bot) 2 0.792567D+00 -0.100964 -0.232478 Vib (Bot) 3 0.708688D+00 -0.149545 -0.344340 Vib (Bot) 4 0.460947D+00 -0.336349 -0.774471 Vib (Bot) 5 0.415341D+00 -0.381595 -0.878654 Vib (Bot) 6 0.323063D+00 -0.490713 -1.129907 Vib (V=0) 0.729857D+01 0.863238 1.987679 Vib (V=0) 1 0.196626D+01 0.293640 0.676131 Vib (V=0) 2 0.143710D+01 0.157488 0.362630 Vib (V=0) 3 0.136732D+01 0.135869 0.312850 Vib (V=0) 4 0.118005D+01 0.071902 0.165560 Vib (V=0) 5 0.115001D+01 0.060700 0.139768 Vib (V=0) 6 0.109529D+01 0.039529 0.091019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134826D+06 5.129772 11.811738 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007387 -0.000003387 -0.000006472 2 1 -0.000000203 0.000000716 -0.000000081 3 6 -0.000011663 0.000003742 0.000008393 4 1 0.000000041 -0.000003583 -0.000001283 5 6 0.000002523 0.000013533 0.000006781 6 1 0.000007077 -0.000000060 0.000001717 7 1 0.000000500 -0.000000828 0.000000576 8 6 -0.000000244 -0.000004668 -0.000000250 9 1 -0.000000926 0.000000451 0.000000528 10 1 -0.000003635 0.000001601 -0.000002766 11 6 0.000000701 -0.000005625 -0.000017459 12 1 -0.000002960 -0.000001432 0.000000084 13 1 0.000002727 -0.000005362 0.000004252 14 6 -0.000003491 -0.000000372 0.000001171 15 1 0.000001321 0.000006471 0.000003900 16 1 0.000000845 -0.000001196 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017459 RMS 0.000004910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007467 RMS 0.000001492 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 --- -0.05397 0.00123 0.00510 0.00607 0.00785 Eigenvalues --- 0.00810 0.00974 0.01251 0.01335 0.01358 Eigenvalues --- 0.01518 0.01527 0.01621 0.02234 0.02365 Eigenvalues --- 0.02613 0.02619 0.03423 0.03797 0.04256 Eigenvalues --- 0.05009 0.05704 0.05829 0.06127 0.07301 Eigenvalues --- 0.07494 0.08671 0.09161 0.25103 0.25216 Eigenvalues --- 0.27575 0.28812 0.29334 0.29457 0.34917 Eigenvalues --- 0.35559 0.35654 0.36386 0.38646 0.48079 Eigenvalues --- 0.52233 0.69534 Eigenvectors required to have negative eigenvalues: R12 R18 D29 D21 D63 1 0.37574 0.37557 0.18799 -0.18794 -0.17964 D69 R13 R20 D32 D18 1 0.17962 0.16669 0.16665 0.14979 -0.14975 Angle between quadratic step and forces= 68.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008344 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R2 2.64084 0.00001 0.00000 0.00001 0.00001 2.64085 R3 2.61131 0.00000 0.00000 0.00003 0.00003 2.61134 R4 5.12391 0.00000 0.00000 -0.00025 -0.00025 5.12366 R5 5.22568 0.00000 0.00000 -0.00047 -0.00047 5.22521 R6 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R7 2.61135 -0.00001 0.00000 -0.00001 -0.00001 2.61134 R8 5.12357 0.00000 0.00000 0.00009 0.00009 5.12366 R9 5.22519 0.00000 0.00000 0.00002 0.00002 5.22521 R10 2.08016 0.00000 0.00000 -0.00002 -0.00002 2.08015 R11 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R12 4.00458 0.00001 0.00000 0.00025 0.00025 4.00483 R13 4.51774 0.00000 0.00000 0.00029 0.00029 4.51803 R14 4.53931 0.00000 0.00000 0.00009 0.00009 4.53940 R15 4.47609 0.00000 0.00000 0.00019 0.00019 4.47628 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R17 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R18 4.00517 0.00000 0.00000 -0.00034 -0.00034 4.00483 R19 4.53970 0.00000 0.00000 -0.00030 -0.00030 4.53940 R20 4.51819 0.00000 0.00000 -0.00016 -0.00016 4.51803 R21 4.47634 0.00000 0.00000 -0.00006 -0.00006 4.47628 R22 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R23 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R24 2.61332 0.00000 0.00000 0.00001 0.00001 2.61333 R25 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R26 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.14581 0.00000 0.00000 -0.00005 -0.00005 2.14576 A4 1.74279 0.00000 0.00000 -0.00008 -0.00008 1.74271 A5 2.11509 0.00000 0.00000 -0.00002 -0.00002 2.11507 A6 1.56804 0.00000 0.00000 0.00007 0.00007 1.56811 A7 1.76831 0.00000 0.00000 0.00003 0.00003 1.76834 A8 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A9 2.11508 0.00000 0.00000 -0.00002 -0.00002 2.11507 A10 1.56818 0.00000 0.00000 -0.00007 -0.00007 1.56811 A11 1.76837 0.00000 0.00000 -0.00003 -0.00003 1.76834 A12 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A13 2.14581 0.00000 0.00000 -0.00005 -0.00005 2.14576 A14 1.74276 0.00000 0.00000 -0.00005 -0.00005 1.74271 A15 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A16 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A17 2.20902 0.00000 0.00000 -0.00010 -0.00010 2.20893 A18 2.00260 0.00000 0.00000 0.00004 0.00004 2.00265 A19 1.26885 0.00000 0.00000 0.00000 0.00000 1.26885 A20 2.01508 0.00000 0.00000 -0.00002 -0.00002 2.01506 A21 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A22 1.54182 0.00000 0.00000 0.00004 0.00004 1.54186 A23 1.47883 0.00000 0.00000 -0.00002 -0.00002 1.47880 A24 0.79627 0.00000 0.00000 -0.00003 -0.00003 0.79624 A25 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A26 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A27 2.20888 0.00000 0.00000 0.00004 0.00004 2.20893 A28 2.00268 0.00000 0.00000 -0.00004 -0.00004 2.00265 A29 1.77393 0.00000 0.00000 0.00000 0.00000 1.77392 A30 1.47876 0.00000 0.00000 0.00004 0.00004 1.47880 A31 1.54195 0.00000 0.00000 -0.00009 -0.00009 1.54186 A32 2.01488 0.00000 0.00000 0.00018 0.00018 2.01506 A33 1.26868 0.00000 0.00000 0.00018 0.00018 1.26885 A34 0.79620 0.00000 0.00000 0.00005 0.00005 0.79624 A35 0.87205 0.00000 0.00000 -0.00004 -0.00004 0.87201 A36 2.09765 0.00000 0.00000 0.00003 0.00003 2.09768 A37 1.57355 0.00000 0.00000 -0.00006 -0.00006 1.57348 A38 1.91887 0.00000 0.00000 -0.00003 -0.00003 1.91884 A39 1.28707 0.00000 0.00000 0.00004 0.00004 1.28711 A40 2.05721 0.00000 0.00000 -0.00010 -0.00010 2.05711 A41 1.72160 0.00000 0.00000 0.00001 0.00001 1.72161 A42 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A43 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A44 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A45 0.87196 0.00000 0.00000 0.00005 0.00005 0.87201 A46 1.57342 0.00000 0.00000 0.00006 0.00006 1.57348 A47 2.09756 0.00000 0.00000 0.00013 0.00013 2.09768 A48 1.91882 0.00000 0.00000 0.00002 0.00002 1.91884 A49 1.72165 0.00000 0.00000 -0.00005 -0.00005 1.72161 A50 2.05708 0.00000 0.00000 0.00003 0.00003 2.05711 A51 1.28698 0.00000 0.00000 0.00013 0.00013 1.28711 A52 2.09459 0.00000 0.00000 -0.00004 -0.00004 2.09455 A53 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A54 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D2 -2.96459 0.00000 0.00000 -0.00008 -0.00008 -2.96467 D3 -2.23532 0.00000 0.00000 -0.00003 -0.00003 -2.23536 D4 -1.88226 0.00000 0.00000 -0.00006 -0.00006 -1.88232 D5 2.96480 0.00000 0.00000 -0.00014 -0.00014 2.96467 D6 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D7 0.72934 0.00000 0.00000 -0.00003 -0.00003 0.72931 D8 1.08240 0.00000 0.00000 -0.00005 -0.00005 1.08235 D9 2.23550 0.00000 0.00000 -0.00015 -0.00015 2.23536 D10 -0.72922 0.00000 0.00000 -0.00009 -0.00009 -0.72931 D11 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D12 0.35310 0.00000 0.00000 -0.00007 -0.00007 0.35304 D13 1.88252 0.00000 0.00000 -0.00020 -0.00020 1.88232 D14 -1.08220 0.00000 0.00000 -0.00014 -0.00014 -1.08235 D15 -0.35294 0.00000 0.00000 -0.00010 -0.00010 -0.35304 D16 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D17 0.01130 0.00000 0.00000 -0.00007 -0.00007 0.01123 D18 -2.71659 0.00000 0.00000 0.00008 0.00008 -2.71651 D19 1.97915 0.00000 0.00000 -0.00020 -0.00020 1.97895 D20 -2.95118 0.00000 0.00000 -0.00008 -0.00008 -2.95126 D21 0.60411 0.00000 0.00000 0.00007 0.00007 0.60419 D22 -0.98333 0.00000 0.00000 -0.00021 -0.00021 -0.98353 D23 -2.34610 0.00000 0.00000 0.00001 0.00001 -2.34609 D24 2.17095 0.00000 0.00000 0.00013 0.00013 2.17109 D25 -1.92297 0.00000 0.00000 0.00022 0.00022 -1.92275 D26 1.76605 0.00000 0.00000 -0.00004 -0.00004 1.76601 D27 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D28 2.18918 0.00000 0.00000 0.00017 0.00017 2.18935 D29 -0.60424 0.00000 0.00000 0.00005 0.00005 -0.60419 D30 2.95130 0.00000 0.00000 -0.00005 -0.00005 2.95126 D31 0.98357 0.00000 0.00000 -0.00004 -0.00004 0.98353 D32 2.71640 0.00000 0.00000 0.00011 0.00011 2.71651 D33 -0.01124 0.00000 0.00000 0.00002 0.00002 -0.01123 D34 -1.97897 0.00000 0.00000 0.00002 0.00002 -1.97895 D35 -1.76602 0.00000 0.00000 0.00001 0.00001 -1.76601 D36 -2.18943 0.00000 0.00000 0.00008 0.00008 -2.18935 D37 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D38 2.34601 0.00000 0.00000 0.00008 0.00008 2.34609 D39 1.92259 0.00000 0.00000 0.00015 0.00015 1.92275 D40 -2.17124 0.00000 0.00000 0.00016 0.00016 -2.17109 D41 -3.05946 0.00000 0.00000 0.00010 0.00010 -3.05936 D42 1.94405 0.00000 0.00000 -0.00008 -0.00008 1.94396 D43 3.05920 0.00000 0.00000 0.00016 0.00016 3.05936 D44 -1.94376 0.00000 0.00000 -0.00020 -0.00020 -1.94396 D45 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D46 -0.40640 0.00000 0.00000 -0.00013 -0.00013 -0.40653 D47 -0.86275 0.00000 0.00000 -0.00011 -0.00011 -0.86286 D48 1.39438 0.00000 0.00000 -0.00014 -0.00014 1.39424 D49 -2.19191 0.00000 0.00000 -0.00024 -0.00024 -2.19215 D50 0.40661 0.00000 0.00000 -0.00008 -0.00008 0.40653 D51 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D52 -0.45618 0.00000 0.00000 -0.00015 -0.00015 -0.45633 D53 1.80095 0.00000 0.00000 -0.00018 -0.00018 1.80077 D54 -1.78534 0.00000 0.00000 -0.00028 -0.00028 -1.78562 D55 0.86296 0.00000 0.00000 -0.00010 -0.00010 0.86286 D56 0.45652 0.00000 0.00000 -0.00018 -0.00018 0.45633 D57 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D58 2.25729 0.00000 0.00000 -0.00019 -0.00019 2.25710 D59 -1.32899 0.00000 0.00000 -0.00029 -0.00029 -1.32929 D60 2.19219 0.00000 0.00000 -0.00004 -0.00004 2.19215 D61 1.78575 0.00000 0.00000 -0.00013 -0.00013 1.78562 D62 1.32940 0.00000 0.00000 -0.00011 -0.00011 1.32929 D63 -2.69666 0.00000 0.00000 -0.00013 -0.00013 -2.69679 D64 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D65 -1.39428 0.00000 0.00000 0.00003 0.00003 -1.39424 D66 -1.80072 0.00000 0.00000 -0.00005 -0.00005 -1.80077 D67 -2.25707 0.00000 0.00000 -0.00004 -0.00004 -2.25710 D68 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D69 2.69696 0.00000 0.00000 -0.00016 -0.00016 2.69679 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.814883D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.7115 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,5) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,11) 2.7113 -DE/DX = 0.0 ! ! R9 R(3,13) 2.7651 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,11) 2.1191 -DE/DX = 0.0 ! ! R13 R(5,12) 2.3907 -DE/DX = 0.0 ! ! R14 R(5,13) 2.4021 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3686 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R17 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R18 R(8,14) 2.1194 -DE/DX = 0.0 ! ! R19 R(8,15) 2.4023 -DE/DX = 0.0 ! ! R20 R(8,16) 2.3909 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3688 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3919 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.645 -DE/DX = 0.0 ! ! A3 A(2,1,14) 122.9458 -DE/DX = 0.0 ! ! A4 A(2,1,15) 99.8543 -DE/DX = 0.0 ! ! A5 A(3,1,8) 121.1854 -DE/DX = 0.0 ! ! A6 A(3,1,14) 89.8424 -DE/DX = 0.0 ! ! A7 A(3,1,15) 101.3167 -DE/DX = 0.0 ! ! A8 A(1,3,4) 118.393 -DE/DX = 0.0 ! ! A9 A(1,3,5) 121.1854 -DE/DX = 0.0 ! ! A10 A(1,3,11) 89.8499 -DE/DX = 0.0 ! ! A11 A(1,3,13) 101.3203 -DE/DX = 0.0 ! ! A12 A(4,3,5) 119.6446 -DE/DX = 0.0 ! ! A13 A(4,3,11) 122.9457 -DE/DX = 0.0 ! ! A14 A(4,3,13) 99.8529 -DE/DX = 0.0 ! ! A15 A(3,5,6) 121.2483 -DE/DX = 0.0 ! ! A16 A(3,5,7) 119.9979 -DE/DX = 0.0 ! ! A17 A(3,5,12) 126.5678 -DE/DX = 0.0 ! ! A18 A(6,5,7) 114.7407 -DE/DX = 0.0 ! ! A19 A(6,5,12) 72.7 -DE/DX = 0.0 ! ! A20 A(6,5,13) 115.4557 -DE/DX = 0.0 ! ! A21 A(7,5,11) 101.6384 -DE/DX = 0.0 ! ! A22 A(7,5,12) 88.34 -DE/DX = 0.0 ! ! A23 A(7,5,13) 84.7305 -DE/DX = 0.0 ! ! A24 A(12,5,13) 45.6232 -DE/DX = 0.0 ! ! A25 A(1,8,9) 120.0008 -DE/DX = 0.0 ! ! A26 A(1,8,10) 121.2456 -DE/DX = 0.0 ! ! A27 A(1,8,16) 126.5598 -DE/DX = 0.0 ! ! A28 A(9,8,10) 114.7452 -DE/DX = 0.0 ! ! A29 A(9,8,14) 101.6385 -DE/DX = 0.0 ! ! A30 A(9,8,15) 84.7268 -DE/DX = 0.0 ! ! A31 A(9,8,16) 88.3473 -DE/DX = 0.0 ! ! A32 A(10,8,15) 115.4442 -DE/DX = 0.0 ! ! A33 A(10,8,16) 72.6899 -DE/DX = 0.0 ! ! A34 A(15,8,16) 45.6187 -DE/DX = 0.0 ! ! A35 A(3,11,6) 49.9647 -DE/DX = 0.0 ! ! A36 A(3,11,12) 120.1867 -DE/DX = 0.0 ! ! A37 A(3,11,14) 90.1575 -DE/DX = 0.0 ! ! A38 A(5,11,14) 109.9434 -DE/DX = 0.0 ! ! A39 A(6,11,12) 73.7438 -DE/DX = 0.0 ! ! A40 A(6,11,13) 117.8696 -DE/DX = 0.0 ! ! A41 A(6,11,14) 98.6402 -DE/DX = 0.0 ! ! A42 A(12,11,13) 115.2787 -DE/DX = 0.0 ! ! A43 A(12,11,14) 119.9894 -DE/DX = 0.0 ! ! A44 A(13,11,14) 120.009 -DE/DX = 0.0 ! ! A45 A(1,14,10) 49.9597 -DE/DX = 0.0 ! ! A46 A(1,14,11) 90.1502 -DE/DX = 0.0 ! ! A47 A(1,14,16) 120.1811 -DE/DX = 0.0 ! ! A48 A(8,14,11) 109.9404 -DE/DX = 0.0 ! ! A49 A(10,14,11) 98.6435 -DE/DX = 0.0 ! ! A50 A(10,14,15) 117.8619 -DE/DX = 0.0 ! ! A51 A(10,14,16) 73.7385 -DE/DX = 0.0 ! ! A52 A(11,14,15) 120.0112 -DE/DX = 0.0 ! ! A53 A(11,14,16) 119.9914 -DE/DX = 0.0 ! ! A54 A(15,14,16) 115.2785 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0079 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.8585 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -128.0747 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -107.8458 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 169.8706 -DE/DX = 0.0 ! ! D6 D(8,1,3,5) 0.0042 -DE/DX = 0.0 ! ! D7 D(8,1,3,11) 41.788 -DE/DX = 0.0 ! ! D8 D(8,1,3,13) 62.0169 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 128.085 -DE/DX = 0.0 ! ! D10 D(14,1,3,5) -41.7814 -DE/DX = 0.0 ! ! D11 D(14,1,3,11) 0.0024 -DE/DX = 0.0 ! ! D12 D(14,1,3,13) 20.2313 -DE/DX = 0.0 ! ! D13 D(15,1,3,4) 107.8606 -DE/DX = 0.0 ! ! D14 D(15,1,3,5) -62.0057 -DE/DX = 0.0 ! ! D15 D(15,1,3,11) -20.2219 -DE/DX = 0.0 ! ! D16 D(15,1,3,13) 0.007 -DE/DX = 0.0 ! ! D17 D(2,1,8,9) 0.6476 -DE/DX = 0.0 ! ! D18 D(2,1,8,10) -155.6492 -DE/DX = 0.0 ! ! D19 D(2,1,8,16) 113.397 -DE/DX = 0.0 ! ! D20 D(3,1,8,9) -169.09 -DE/DX = 0.0 ! ! D21 D(3,1,8,10) 34.6132 -DE/DX = 0.0 ! ! D22 D(3,1,8,16) -56.3406 -DE/DX = 0.0 ! ! D23 D(2,1,14,10) -134.4215 -DE/DX = 0.0 ! ! D24 D(2,1,14,11) 124.3865 -DE/DX = 0.0 ! ! D25 D(2,1,14,16) -110.1781 -DE/DX = 0.0 ! ! D26 D(3,1,14,10) 101.1873 -DE/DX = 0.0 ! ! D27 D(3,1,14,11) -0.0047 -DE/DX = 0.0 ! ! D28 D(3,1,14,16) 125.4307 -DE/DX = 0.0 ! ! D29 D(1,3,5,6) -34.6202 -DE/DX = 0.0 ! ! D30 D(1,3,5,7) 169.0972 -DE/DX = 0.0 ! ! D31 D(1,3,5,12) 56.3547 -DE/DX = 0.0 ! ! D32 D(4,3,5,6) 155.6384 -DE/DX = 0.0 ! ! D33 D(4,3,5,7) -0.6442 -DE/DX = 0.0 ! ! D34 D(4,3,5,12) -113.3868 -DE/DX = 0.0 ! ! D35 D(1,3,11,6) -101.1853 -DE/DX = 0.0 ! ! D36 D(1,3,11,12) -125.4452 -DE/DX = 0.0 ! ! D37 D(1,3,11,14) -0.0047 -DE/DX = 0.0 ! ! D38 D(4,3,11,6) 134.4163 -DE/DX = 0.0 ! ! D39 D(4,3,11,12) 110.1564 -DE/DX = 0.0 ! ! D40 D(4,3,11,14) -124.4031 -DE/DX = 0.0 ! ! D41 D(7,5,11,14) -175.2942 -DE/DX = 0.0 ! ! D42 D(11,5,13,3) 111.3857 -DE/DX = 0.0 ! ! D43 D(9,8,14,11) 175.2793 -DE/DX = 0.0 ! ! D44 D(14,8,15,1) -111.3694 -DE/DX = 0.0 ! ! D45 D(3,11,14,1) 0.0024 -DE/DX = 0.0 ! ! D46 D(3,11,14,8) -23.2848 -DE/DX = 0.0 ! ! D47 D(3,11,14,10) -49.4318 -DE/DX = 0.0 ! ! D48 D(3,11,14,15) 79.8922 -DE/DX = 0.0 ! ! D49 D(3,11,14,16) -125.587 -DE/DX = 0.0 ! ! D50 D(5,11,14,1) 23.297 -DE/DX = 0.0 ! ! D51 D(5,11,14,8) 0.0098 -DE/DX = 0.0 ! ! D52 D(5,11,14,10) -26.1373 -DE/DX = 0.0 ! ! D53 D(5,11,14,15) 103.1867 -DE/DX = 0.0 ! ! D54 D(5,11,14,16) -102.2925 -DE/DX = 0.0 ! ! D55 D(6,11,14,1) 49.4437 -DE/DX = 0.0 ! ! D56 D(6,11,14,8) 26.1564 -DE/DX = 0.0 ! ! D57 D(6,11,14,10) 0.0094 -DE/DX = 0.0 ! ! D58 D(6,11,14,15) 129.3334 -DE/DX = 0.0 ! ! D59 D(6,11,14,16) -76.1458 -DE/DX = 0.0 ! ! D60 D(12,11,14,1) 125.6031 -DE/DX = 0.0 ! ! D61 D(12,11,14,8) 102.3158 -DE/DX = 0.0 ! ! D62 D(12,11,14,10) 76.1688 -DE/DX = 0.0 ! ! D63 D(12,11,14,15) -154.5072 -DE/DX = 0.0 ! ! D64 D(12,11,14,16) 0.0136 -DE/DX = 0.0 ! ! D65 D(13,11,14,1) -79.8862 -DE/DX = 0.0 ! ! D66 D(13,11,14,8) -103.1735 -DE/DX = 0.0 ! ! D67 D(13,11,14,10) -129.3205 -DE/DX = 0.0 ! ! D68 D(13,11,14,15) 0.0035 -DE/DX = 0.0 ! ! 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BARNUM Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 14:36:21 2013.