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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 10-Mar-2013 ****************************************** %chk=G:\computational labs\module 3\chair\rl_chairtsopt5.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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; ----------- chair reopt ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.09746 2.26531 -0.17354 H -0.57048 1.33408 -0.17369 H -2.16739 2.27245 -0.18393 C -0.41446 3.43574 -0.16025 H -0.94144 4.36696 -0.1601 C 1.12543 3.42546 -0.1453 H 1.65242 2.49423 -0.14545 H 1.67018 4.34635 -0.13476 C -0.68097 1.76333 1.94847 H -1.24728 2.67116 1.95407 H -1.18531 0.82057 1.90659 C 0.67286 1.80346 1.99423 H 1.23918 0.89563 1.98863 C 1.39873 3.16033 2.05451 H 0.83242 4.06816 2.06011 H 2.46744 3.19837 2.09081 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) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.22 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.1712 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5342 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.168 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.5429 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.6487 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.7046 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.3976 calculate D2E/DX2 analytically ! ! R14 R(4,15) 2.6239 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R17 R(6,12) 2.7227 calculate D2E/DX2 analytically ! ! R18 R(6,14) 2.2325 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.3158 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.6178 calculate D2E/DX2 analytically ! ! R21 R(7,12) 2.4525 calculate D2E/DX2 analytically ! ! R22 R(7,14) 2.3125 calculate D2E/DX2 analytically ! ! R23 R(8,14) 2.5046 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.3552 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.54 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 101.3501 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 61.381 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 86.518 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 88.6885 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 120.1186 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 45.5568 calculate D2E/DX2 analytically ! ! A10 A(1,2,12) 94.5914 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A13 A(1,4,15) 117.1271 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.3095 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 96.1041 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 91.3844 calculate D2E/DX2 analytically ! ! A18 A(6,4,9) 94.9817 calculate D2E/DX2 analytically ! ! A19 A(6,4,10) 109.6725 calculate D2E/DX2 analytically ! ! A20 A(9,4,15) 62.3599 calculate D2E/DX2 analytically ! ! A21 A(10,4,15) 59.7147 calculate D2E/DX2 analytically ! ! A22 A(4,6,7) 119.8865 calculate D2E/DX2 analytically ! ! A23 A(4,6,8) 120.2269 calculate D2E/DX2 analytically ! ! A24 A(4,6,12) 81.1062 calculate D2E/DX2 analytically ! ! A25 A(4,6,14) 97.6294 calculate D2E/DX2 analytically ! ! A26 A(4,6,16) 121.4321 calculate D2E/DX2 analytically ! ! A27 A(7,6,8) 119.8865 calculate D2E/DX2 analytically ! ! A28 A(7,6,15) 107.6973 calculate D2E/DX2 analytically ! ! A29 A(7,6,16) 70.8607 calculate D2E/DX2 analytically ! ! A30 A(8,6,12) 126.1281 calculate D2E/DX2 analytically ! ! A31 A(8,6,15) 79.408 calculate D2E/DX2 analytically ! ! A32 A(8,6,16) 78.7701 calculate D2E/DX2 analytically ! ! A33 A(12,6,15) 52.839 calculate D2E/DX2 analytically ! ! A34 A(12,6,16) 50.3795 calculate D2E/DX2 analytically ! ! A35 A(15,6,16) 43.5681 calculate D2E/DX2 analytically ! ! A36 A(1,9,12) 102.2984 calculate D2E/DX2 analytically ! ! A37 A(2,9,3) 43.8298 calculate D2E/DX2 analytically ! ! A38 A(2,9,4) 49.7737 calculate D2E/DX2 analytically ! ! A39 A(2,9,10) 101.5421 calculate D2E/DX2 analytically ! ! A40 A(2,9,11) 79.1207 calculate D2E/DX2 analytically ! ! A41 A(3,9,4) 46.2701 calculate D2E/DX2 analytically ! ! A42 A(3,9,10) 62.8784 calculate D2E/DX2 analytically ! ! A43 A(3,9,11) 82.7232 calculate D2E/DX2 analytically ! ! A44 A(3,9,12) 125.599 calculate D2E/DX2 analytically ! ! A45 A(4,9,11) 124.1083 calculate D2E/DX2 analytically ! ! A46 A(4,9,12) 84.8119 calculate D2E/DX2 analytically ! ! A47 A(10,9,11) 119.8865 calculate D2E/DX2 analytically ! ! A48 A(10,9,12) 120.2269 calculate D2E/DX2 analytically ! ! A49 A(11,9,12) 119.8865 calculate D2E/DX2 analytically ! ! A50 A(2,12,6) 61.3992 calculate D2E/DX2 analytically ! ! A51 A(2,12,7) 60.23 calculate D2E/DX2 analytically ! ! A52 A(2,12,13) 95.6073 calculate D2E/DX2 analytically ! ! A53 A(2,12,14) 115.2438 calculate D2E/DX2 analytically ! ! A54 A(6,12,9) 99.042 calculate D2E/DX2 analytically ! ! A55 A(6,12,13) 114.4152 calculate D2E/DX2 analytically ! ! A56 A(7,12,9) 112.2026 calculate D2E/DX2 analytically ! ! A57 A(7,12,13) 91.3182 calculate D2E/DX2 analytically ! ! A58 A(9,12,13) 120.2269 calculate D2E/DX2 analytically ! ! A59 A(9,12,14) 119.8865 calculate D2E/DX2 analytically ! ! A60 A(13,12,14) 119.8865 calculate D2E/DX2 analytically ! ! A61 A(7,14,8) 45.0065 calculate D2E/DX2 analytically ! ! A62 A(7,14,15) 107.9042 calculate D2E/DX2 analytically ! ! A63 A(7,14,16) 86.155 calculate D2E/DX2 analytically ! ! A64 A(8,14,12) 115.7273 calculate D2E/DX2 analytically ! ! A65 A(8,14,15) 70.134 calculate D2E/DX2 analytically ! ! A66 A(8,14,16) 84.5237 calculate D2E/DX2 analytically ! ! A67 A(12,14,15) 119.8865 calculate D2E/DX2 analytically ! ! A68 A(12,14,16) 120.2269 calculate D2E/DX2 analytically ! ! A69 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A70 A(4,15,14) 92.4405 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -121.8519 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 58.1481 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,12) -29.335 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -51.9521 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -70.7362 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,15) 109.2638 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,5) -107.6307 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,6) 72.3693 calculate D2E/DX2 analytically ! ! D13 D(11,1,4,15) 1.6331 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,6) -62.9372 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,7) -89.434 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) -177.7419 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) -50.8838 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,12) -53.166 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,14) -83.4949 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,16) -84.7247 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,12) 126.834 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,14) 96.5051 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,16) 95.2753 calculate D2E/DX2 analytically ! ! D28 D(9,4,6,7) 51.9135 calculate D2E/DX2 analytically ! ! D29 D(9,4,6,8) -128.0865 calculate D2E/DX2 analytically ! ! D30 D(9,4,6,12) -1.2525 calculate D2E/DX2 analytically ! ! D31 D(9,4,6,14) -31.5814 calculate D2E/DX2 analytically ! ! D32 D(9,4,6,16) -32.8112 calculate D2E/DX2 analytically ! ! D33 D(10,4,6,7) 70.3841 calculate D2E/DX2 analytically ! ! D34 D(10,4,6,8) -109.6159 calculate D2E/DX2 analytically ! ! D35 D(10,4,6,12) 17.2181 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,14) -13.1109 calculate D2E/DX2 analytically ! ! D37 D(10,4,6,16) -14.3406 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 140.4966 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 80.3917 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,11) 111.1216 calculate D2E/DX2 analytically ! ! D41 D(5,4,9,12) -126.0046 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,2) -91.0018 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,3) -151.1068 calculate D2E/DX2 analytically ! ! D44 D(6,4,9,11) -120.3768 calculate D2E/DX2 analytically ! ! D45 D(6,4,9,12) 2.4969 calculate D2E/DX2 analytically ! ! D46 D(15,4,9,2) -144.7346 calculate D2E/DX2 analytically ! ! D47 D(15,4,9,3) 155.1605 calculate D2E/DX2 analytically ! ! D48 D(15,4,9,11) -174.1095 calculate D2E/DX2 analytically ! ! D49 D(15,4,9,12) -51.2358 calculate D2E/DX2 analytically ! ! D50 D(9,4,10,1) -61.2679 calculate D2E/DX2 analytically ! ! D51 D(1,4,15,14) 56.9081 calculate D2E/DX2 analytically ! ! D52 D(5,4,15,14) -177.7682 calculate D2E/DX2 analytically ! ! D53 D(9,4,15,14) 59.5417 calculate D2E/DX2 analytically ! ! D54 D(10,4,15,14) 85.9705 calculate D2E/DX2 analytically ! ! D55 D(4,6,12,2) 48.9216 calculate D2E/DX2 analytically ! ! D56 D(4,6,12,9) 2.5221 calculate D2E/DX2 analytically ! ! D57 D(4,6,12,13) 131.7245 calculate D2E/DX2 analytically ! ! D58 D(8,6,12,2) 170.0288 calculate D2E/DX2 analytically ! ! D59 D(8,6,12,9) 123.6292 calculate D2E/DX2 analytically ! ! D60 D(8,6,12,13) -107.1684 calculate D2E/DX2 analytically ! ! D61 D(15,6,12,2) 137.0481 calculate D2E/DX2 analytically ! ! D62 D(15,6,12,9) 90.6486 calculate D2E/DX2 analytically ! ! D63 D(15,6,12,13) -140.149 calculate D2E/DX2 analytically ! ! D64 D(16,6,12,2) -166.5112 calculate D2E/DX2 analytically ! ! D65 D(16,6,12,9) 147.0892 calculate D2E/DX2 analytically ! ! D66 D(16,6,12,13) -83.7084 calculate D2E/DX2 analytically ! ! D67 D(6,7,12,14) -55.7053 calculate D2E/DX2 analytically ! ! D68 D(1,9,12,6) 23.0137 calculate D2E/DX2 analytically ! ! D69 D(1,9,12,7) 3.2247 calculate D2E/DX2 analytically ! ! D70 D(1,9,12,13) -102.235 calculate D2E/DX2 analytically ! ! D71 D(1,9,12,14) 77.765 calculate D2E/DX2 analytically ! ! D72 D(3,9,12,6) 21.8474 calculate D2E/DX2 analytically ! ! D73 D(3,9,12,7) 2.0585 calculate D2E/DX2 analytically ! ! D74 D(3,9,12,13) -103.4013 calculate D2E/DX2 analytically ! ! D75 D(3,9,12,14) 76.5987 calculate D2E/DX2 analytically ! ! D76 D(4,9,12,6) -1.4244 calculate D2E/DX2 analytically ! ! D77 D(4,9,12,7) -21.2133 calculate D2E/DX2 analytically ! ! D78 D(4,9,12,13) -126.6731 calculate D2E/DX2 analytically ! ! D79 D(4,9,12,14) 53.3269 calculate D2E/DX2 analytically ! ! D80 D(10,9,12,6) -54.7513 calculate D2E/DX2 analytically ! ! D81 D(10,9,12,7) -74.5402 calculate D2E/DX2 analytically ! ! D82 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D83 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D84 D(11,9,12,6) 125.2487 calculate D2E/DX2 analytically ! ! D85 D(11,9,12,7) 105.4598 calculate D2E/DX2 analytically ! ! D86 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D87 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D88 D(2,12,14,8) -14.2025 calculate D2E/DX2 analytically ! ! D89 D(2,12,14,15) 66.6983 calculate D2E/DX2 analytically ! ! D90 D(2,12,14,16) -113.3017 calculate D2E/DX2 analytically ! ! D91 D(9,12,14,8) -80.9008 calculate D2E/DX2 analytically ! ! D92 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D93 D(9,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D94 D(13,12,14,8) 99.0992 calculate D2E/DX2 analytically ! ! D95 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D96 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D97 D(7,14,15,4) 28.512 calculate D2E/DX2 analytically ! ! D98 D(8,14,15,4) 53.4511 calculate D2E/DX2 analytically ! ! D99 D(12,14,15,4) -55.4958 calculate D2E/DX2 analytically ! ! D100 D(16,14,15,4) 124.5042 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.097464 2.265311 -0.173545 2 1 0 -0.570478 1.334083 -0.173692 3 1 0 -2.167390 2.272453 -0.183931 4 6 0 -0.414459 3.435736 -0.160248 5 1 0 -0.941445 4.366964 -0.160100 6 6 0 1.125434 3.425457 -0.145299 7 1 0 1.652420 2.494229 -0.145446 8 1 0 1.670183 4.346346 -0.134765 9 6 0 -0.680970 1.763327 1.948470 10 1 0 -1.247284 2.671158 1.954073 11 1 0 -1.185307 0.820571 1.906589 12 6 0 0.672862 1.803464 1.994234 13 1 0 1.239176 0.895633 1.988631 14 6 0 1.398731 3.160329 2.054510 15 1 0 0.832417 4.068160 2.060113 16 1 0 2.467438 3.198370 2.090806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.759539 2.507591 3.826436 2.271265 3.199295 8 H 3.462958 3.754438 4.362386 2.274993 2.611832 9 C 2.220000 2.167955 2.648733 2.704564 3.360482 10 H 2.171155 2.602541 2.361487 2.397609 2.727457 11 H 2.534157 2.229188 2.728136 3.421273 4.111883 12 C 2.836657 2.542856 3.609901 2.913481 3.717348 13 H 3.465676 2.853547 4.268531 3.715416 4.628422 14 C 3.463564 3.489677 4.303041 2.875528 3.440478 15 H 3.458892 3.799102 4.154412 2.623864 2.857484 16 H 4.325091 4.222849 5.245320 3.664549 4.248844 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 3.226397 3.219225 4.066912 0.000000 10 H 3.256703 3.584350 3.959938 1.070000 0.000000 11 H 4.041683 3.881324 4.975143 1.070000 1.852234 12 C 2.722734 2.452533 3.463168 1.355200 2.107479 13 H 3.311586 2.698252 4.074555 2.107479 3.055514 14 C 2.232519 2.312543 2.504646 2.507591 2.692725 15 H 2.315765 2.830929 2.365741 2.759539 2.507591 16 H 2.617768 2.482115 2.628047 3.462958 3.754438 11 12 13 14 15 11 H 0.000000 12 C 2.103938 0.000000 13 H 2.427032 1.070000 0.000000 14 C 3.489068 1.540000 2.271265 0.000000 15 H 3.826436 2.271265 3.199295 1.070000 0.000000 16 H 4.362386 2.274993 2.611832 1.070000 1.852234 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 1.617681 -0.516881 0.241158 2 1 0 1.183034 -0.835985 1.165363 3 1 0 2.335979 -1.137498 -0.252585 4 6 0 1.261547 0.670616 -0.306186 5 1 0 1.696195 0.989720 -1.230391 6 6 0 0.227735 1.563841 0.404435 7 1 0 -0.206912 1.244737 1.328640 8 1 0 -0.057408 2.502466 -0.022854 9 6 0 -0.280234 -1.551078 -0.265552 10 1 0 0.174320 -1.273367 -1.193537 11 1 0 -0.000627 -2.466800 0.212123 12 6 0 -1.208864 -0.746991 0.306862 13 1 0 -1.663418 -1.024703 1.234848 14 6 0 -1.611288 0.570964 -0.380632 15 1 0 -1.156735 0.848675 -1.308618 16 1 0 -2.343889 1.209928 0.066494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3851469 3.6547306 2.3000511 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4201517030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490556863 A.U. after 15 cycles Convg = 0.5004D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.24D-01 1.84D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.06D-02 6.97D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 3.35D-05 9.31D-04. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 5.27D-08 4.88D-05. 13 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 5.20D-11 1.17D-06. Inverted reduced A of dimension 193 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19789 -10.19424 -10.18246 -10.18051 -10.17627 Alpha occ. eigenvalues -- -10.16973 -0.79441 -0.74459 -0.68967 -0.62744 Alpha occ. eigenvalues -- -0.56190 -0.54866 -0.47396 -0.45929 -0.43764 Alpha occ. eigenvalues -- -0.40530 -0.38796 -0.37933 -0.35475 -0.34762 Alpha occ. eigenvalues -- -0.31633 -0.21548 -0.20267 Alpha virt. eigenvalues -- -0.00954 0.01840 0.08771 0.11154 0.11953 Alpha virt. eigenvalues -- 0.12233 0.15571 0.16708 0.17482 0.18933 Alpha virt. eigenvalues -- 0.19562 0.20390 0.22387 0.28452 0.31033 Alpha virt. eigenvalues -- 0.35127 0.35564 0.49260 0.50854 0.52672 Alpha virt. eigenvalues -- 0.53712 0.56609 0.57078 0.59177 0.61195 Alpha virt. eigenvalues -- 0.63799 0.64480 0.69099 0.71239 0.72425 Alpha virt. eigenvalues -- 0.76630 0.81550 0.85234 0.86987 0.87807 Alpha virt. eigenvalues -- 0.89436 0.90303 0.92952 0.94304 0.95041 Alpha virt. eigenvalues -- 0.96027 1.00193 1.03885 1.09744 1.11001 Alpha virt. eigenvalues -- 1.14023 1.16187 1.24911 1.32154 1.37009 Alpha virt. eigenvalues -- 1.42584 1.44179 1.49208 1.55613 1.56871 Alpha virt. eigenvalues -- 1.69293 1.76612 1.77150 1.80288 1.84864 Alpha virt. eigenvalues -- 1.92097 2.00751 2.02849 2.03941 2.05792 Alpha virt. eigenvalues -- 2.13685 2.15483 2.17015 2.19296 2.22596 Alpha virt. eigenvalues -- 2.27115 2.32089 2.36585 2.42983 2.43685 Alpha virt. eigenvalues -- 2.53173 2.57841 2.75765 2.78086 2.83150 Alpha virt. eigenvalues -- 2.83491 4.12121 4.20652 4.28355 4.34159 Alpha virt. eigenvalues -- 4.41642 4.45407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.120566 0.379597 0.368548 0.616061 -0.055261 -0.034537 2 H 0.379597 0.546474 -0.039637 -0.035413 0.005834 -0.011225 3 H 0.368548 -0.039637 0.563082 -0.032924 -0.006950 0.004836 4 C 0.616061 -0.035413 -0.032924 4.794404 0.373979 0.489696 5 H -0.055261 0.005834 -0.006950 0.373979 0.599022 -0.044710 6 C -0.034537 -0.011225 0.004836 0.489696 -0.044710 5.169334 7 H -0.006632 0.004972 -0.000011 -0.029956 0.003646 0.374469 8 H 0.003568 0.000144 -0.000167 -0.027991 -0.002439 0.363884 9 C 0.008707 -0.007841 -0.002044 -0.040662 -0.000137 -0.022113 10 H -0.012316 0.000103 -0.001991 -0.006205 0.001381 -0.000657 11 H -0.002847 -0.003553 -0.000371 0.001050 -0.000064 0.000422 12 C -0.033104 -0.005469 0.001394 -0.024090 0.000148 -0.030106 13 H 0.000045 0.000822 -0.000030 0.000099 0.000003 -0.000619 14 C -0.012031 -0.000090 0.000097 -0.021240 -0.000209 0.112437 15 H -0.000005 0.000159 -0.000032 -0.002267 0.001032 -0.012521 16 H 0.000173 -0.000025 0.000001 0.000905 -0.000016 -0.003466 7 8 9 10 11 12 1 C -0.006632 0.003568 0.008707 -0.012316 -0.002847 -0.033104 2 H 0.004972 0.000144 -0.007841 0.000103 -0.003553 -0.005469 3 H -0.000011 -0.000167 -0.002044 -0.001991 -0.000371 0.001394 4 C -0.029956 -0.027991 -0.040662 -0.006205 0.001050 -0.024090 5 H 0.003646 -0.002439 -0.000137 0.001381 -0.000064 0.000148 6 C 0.374469 0.363884 -0.022113 -0.000657 0.000422 -0.030106 7 H 0.539738 -0.037870 -0.000690 0.000372 -0.000110 -0.001662 8 H -0.037870 0.552745 0.000566 -0.000077 -0.000002 0.000657 9 C -0.000690 0.000566 5.136043 0.380079 0.369508 0.622433 10 H 0.000372 -0.000077 0.380079 0.552871 -0.039872 -0.035066 11 H -0.000110 -0.000002 0.369508 -0.039872 0.567177 -0.033342 12 C -0.001662 0.000657 0.622433 -0.035066 -0.033342 4.794427 13 H 0.001735 -0.000037 -0.055338 0.005914 -0.006980 0.373874 14 C -0.015898 -0.004221 -0.035404 -0.011050 0.004867 0.482105 15 H 0.001414 -0.002189 -0.007206 0.004956 -0.000018 -0.028947 16 H -0.001234 -0.000677 0.003562 0.000147 -0.000168 -0.027452 13 14 15 16 1 C 0.000045 -0.012031 -0.000005 0.000173 2 H 0.000822 -0.000090 0.000159 -0.000025 3 H -0.000030 0.000097 -0.000032 0.000001 4 C 0.000099 -0.021240 -0.002267 0.000905 5 H 0.000003 -0.000209 0.001032 -0.000016 6 C -0.000619 0.112437 -0.012521 -0.003466 7 H 0.001735 -0.015898 0.001414 -0.001234 8 H -0.000037 -0.004221 -0.002189 -0.000677 9 C -0.055338 -0.035404 -0.007206 0.003562 10 H 0.005914 -0.011050 0.004956 0.000147 11 H -0.006980 0.004867 -0.000018 -0.000168 12 C 0.373874 0.482105 -0.028947 -0.027452 13 H 0.601402 -0.045165 0.003642 -0.002456 14 C -0.045165 5.161180 0.373829 0.364319 15 H 0.003642 0.373829 0.537804 -0.038460 16 H -0.002456 0.364319 -0.038460 0.550475 Mulliken atomic charges: 1 1 C -0.340531 2 H 0.165148 3 H 0.146199 4 C -0.055446 5 H 0.124741 6 C -0.355126 7 H 0.167717 8 H 0.154106 9 C -0.349462 10 H 0.161410 11 H 0.144303 12 C -0.055802 13 H 0.123090 14 C -0.353527 15 H 0.168808 16 H 0.154372 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029184 4 C 0.069295 6 C -0.033303 9 C -0.043749 12 C 0.067287 14 C -0.030346 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.678704 2 H 0.264443 3 H 0.513283 4 C -0.576150 5 H 0.457225 6 C -0.759463 7 H 0.283728 8 H 0.492734 9 C -0.703604 10 H 0.259569 11 H 0.484090 12 C -0.572020 13 H 0.454303 14 C -0.730575 15 H 0.287361 16 H 0.523779 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.099022 2 H 0.000000 3 H 0.000000 4 C -0.118925 5 H 0.000000 6 C 0.017000 7 H 0.000000 8 H 0.000000 9 C 0.040055 10 H 0.000000 11 H 0.000000 12 C -0.117717 13 H 0.000000 14 C 0.080565 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.5019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0169 Y= 0.0767 Z= -0.0055 Tot= 0.0787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3368 YY= -37.5818 ZZ= -37.0158 XY= -3.6039 XZ= -3.4038 YZ= -2.2834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0253 YY= 0.7297 ZZ= 1.2957 XY= -3.6039 XZ= -3.4038 YZ= -2.2834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1774 YYY= 0.4089 ZZZ= -0.0313 XYY= 0.0504 XXY= 0.2411 XXZ= -0.3267 XZZ= 0.1964 YZZ= -0.2650 YYZ= 0.2190 XYZ= 0.1270 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.6041 YYYY= -328.6176 ZZZZ= -95.5975 XXXY= -17.0315 XXXZ= -18.0631 YYYX= -12.7958 YYYZ= -11.4600 ZZZX= -6.3115 ZZZY= -4.4089 XXYY= -122.0859 XXZZ= -81.2984 YYZZ= -73.0491 XXYZ= -2.8141 YYXZ= -5.4904 ZZXY= -1.0270 N-N= 2.254201517030D+02 E-N=-9.928054197074D+02 KE= 2.321316517733D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 153.814 -1.929 136.590 4.054 0.708 81.352 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 0.007811316 0.005942446 -0.004381215 2 1 -0.002677538 -0.006893319 -0.018738394 3 1 -0.011938903 -0.004934626 -0.001221899 4 6 0.085490177 -0.006742820 -0.033475513 5 1 -0.002078259 0.012904757 0.001332244 6 6 -0.076910619 0.003363179 0.039287395 7 1 0.003727333 -0.004292866 -0.020087754 8 1 0.006247186 0.007842238 -0.009985577 9 6 0.006199982 -0.000602966 0.007968146 10 1 -0.007807467 -0.000597344 0.020080227 11 1 -0.009981357 -0.007846589 0.004144837 12 6 0.028034272 0.074492711 0.038125837 13 1 0.010705016 -0.007795699 -0.001167636 14 6 -0.043297772 -0.071885081 -0.046298724 15 1 -0.003542335 0.005380666 0.019539523 16 1 0.010018969 0.001665311 0.004878502 ------------------------------------------------------------------- Cartesian Forces: Max 0.085490177 RMS 0.027344142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050438030 RMS 0.006776662 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 --- -0.01234 0.00099 0.00285 0.00377 0.00541 Eigenvalues --- 0.00629 0.00779 0.00799 0.00860 0.00864 Eigenvalues --- 0.00944 0.00967 0.00994 0.01093 0.01237 Eigenvalues --- 0.01318 0.01401 0.01715 0.02251 0.02748 Eigenvalues --- 0.03210 0.04279 0.04497 0.04520 0.05457 Eigenvalues --- 0.05921 0.06512 0.08437 0.11986 0.12896 Eigenvalues --- 0.24834 0.27519 0.28760 0.29605 0.31107 Eigenvalues --- 0.31936 0.32662 0.33570 0.37080 0.38978 Eigenvalues --- 0.39727 0.40064 Eigenvectors required to have negative eigenvalues: R18 R20 R23 R4 R9 1 0.37007 0.27521 0.22764 -0.19672 -0.17786 R6 D92 D89 D19 A28 1 -0.14805 -0.14284 -0.14162 0.14061 -0.14059 RFO step: Lambda0=6.096027595D-04 Lambda=-5.86106743D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.01859077 RMS(Int)= 0.00062897 Iteration 2 RMS(Cart)= 0.00033227 RMS(Int)= 0.00041925 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00041925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00222 0.00000 0.00176 0.00185 2.02385 R2 2.02201 0.00902 0.00000 0.01314 0.01321 2.03521 R3 2.56096 0.00827 0.00000 0.01939 0.01946 2.58041 R4 4.19519 0.00304 0.00000 0.03247 0.03222 4.22741 R5 4.10289 0.00657 0.00000 0.05118 0.05132 4.15421 R6 4.78886 0.00683 0.00000 0.04744 0.04754 4.83640 R7 4.09684 0.00759 0.00000 0.05525 0.05540 4.15224 R8 4.80530 0.00586 0.00000 0.04046 0.04001 4.84531 R9 5.00538 0.00505 0.00000 0.02846 0.02841 5.03379 R10 2.02201 0.01226 0.00000 0.01576 0.01576 2.03776 R11 2.91018 -0.05044 0.00000 -0.14833 -0.14843 2.76175 R12 5.11089 0.00454 0.00000 0.03289 0.03211 5.14300 R13 4.53082 0.01139 0.00000 0.07194 0.07184 4.60267 R14 4.95838 -0.01313 0.00000 -0.02460 -0.02432 4.93407 R15 2.02201 0.00389 0.00000 0.00609 0.00654 2.02855 R16 2.02201 0.00524 0.00000 0.01021 0.00998 2.03198 R17 5.14522 -0.01202 0.00000 -0.04377 -0.04469 5.10053 R18 4.21885 -0.00307 0.00000 -0.05440 -0.05342 4.16543 R19 4.37616 0.00014 0.00000 0.00450 0.00443 4.38059 R20 4.94686 0.00323 0.00000 -0.02388 -0.02385 4.92301 R21 4.63462 -0.00014 0.00000 0.03764 0.03701 4.67162 R22 4.37007 -0.00127 0.00000 0.00140 0.00209 4.37216 R23 4.73309 0.00955 0.00000 0.01028 0.01059 4.74369 R24 2.02201 -0.00040 0.00000 0.00255 0.00273 2.02474 R25 2.02201 0.00769 0.00000 0.01140 0.01139 2.03340 R26 2.56096 0.00687 0.00000 0.01808 0.01832 2.57928 R27 2.02201 0.01229 0.00000 0.01551 0.01551 2.03752 R28 2.91018 -0.05000 0.00000 -0.14923 -0.14851 2.76167 R29 2.02201 0.00209 0.00000 0.00752 0.00780 2.02981 R30 2.02201 0.00747 0.00000 0.01283 0.01283 2.03484 A1 2.09241 -0.00258 0.00000 -0.01619 -0.01616 2.07626 A2 2.09836 -0.00252 0.00000 -0.00251 -0.00284 2.09551 A3 1.76889 0.00201 0.00000 0.00859 0.00874 1.77763 A4 1.07130 0.00288 0.00000 0.01263 0.01285 1.08415 A5 2.09241 0.00510 0.00000 0.01870 0.01896 2.11137 A6 1.51002 -0.00127 0.00000 -0.00513 -0.00506 1.50497 A7 1.54791 -0.00372 0.00000 -0.00877 -0.00863 1.53928 A8 2.09647 -0.00028 0.00000 -0.00537 -0.00563 2.09083 A9 0.79512 -0.00071 0.00000 -0.01032 -0.01028 0.78483 A10 1.65093 -0.00217 0.00000 -0.01859 -0.01889 1.63204 A11 2.09836 0.00010 0.00000 -0.00487 -0.00496 2.09340 A12 2.09241 0.00139 0.00000 0.01015 0.01038 2.10280 A13 2.04425 -0.00524 0.00000 -0.01700 -0.01710 2.02716 A14 2.09241 -0.00149 0.00000 -0.00528 -0.00550 2.08691 A15 2.08234 -0.00212 0.00000 -0.01268 -0.01261 2.06973 A16 1.67733 -0.00169 0.00000 -0.01089 -0.01081 1.66653 A17 1.59496 -0.00156 0.00000 -0.00746 -0.00743 1.58752 A18 1.65774 0.00211 0.00000 0.00431 0.00420 1.66195 A19 1.91415 0.00298 0.00000 0.00557 0.00543 1.91958 A20 1.08839 -0.00532 0.00000 -0.01983 -0.01999 1.06839 A21 1.04222 -0.00447 0.00000 -0.01678 -0.01688 1.02534 A22 2.09241 0.00680 0.00000 0.01261 0.01115 2.10356 A23 2.09836 -0.00345 0.00000 -0.00073 -0.00133 2.09703 A24 1.41557 0.00867 0.00000 0.02646 0.02666 1.44223 A25 1.70395 0.00225 0.00000 0.01423 0.01435 1.71830 A26 2.11939 0.00335 0.00000 0.01795 0.01798 2.13737 A27 2.09241 -0.00335 0.00000 -0.01188 -0.01268 2.07973 A28 1.87967 0.00102 0.00000 0.02902 0.02855 1.90823 A29 1.23675 0.00003 0.00000 0.02481 0.02490 1.26165 A30 2.20135 -0.00475 0.00000 0.00069 0.00042 2.20177 A31 1.38593 0.00109 0.00000 0.02266 0.02272 1.40865 A32 1.37480 0.00270 0.00000 0.01689 0.01673 1.39153 A33 0.92222 -0.00545 0.00000 -0.01849 -0.01882 0.90340 A34 0.87929 -0.00722 0.00000 -0.01787 -0.01791 0.86138 A35 0.76041 -0.00178 0.00000 -0.00199 -0.00217 0.75823 A36 1.78544 -0.00338 0.00000 -0.01822 -0.01852 1.76693 A37 0.76497 -0.00018 0.00000 -0.00686 -0.00681 0.75816 A38 0.86872 -0.00039 0.00000 -0.00382 -0.00375 0.86496 A39 1.77224 0.00082 0.00000 0.00608 0.00617 1.77842 A40 1.38092 0.00164 0.00000 0.00844 0.00861 1.38952 A41 0.80757 0.00364 0.00000 0.00543 0.00555 0.81312 A42 1.09743 0.00121 0.00000 0.00766 0.00778 1.10521 A43 1.44379 -0.00210 0.00000 0.00141 0.00156 1.44535 A44 2.19212 -0.00173 0.00000 -0.01745 -0.01775 2.17437 A45 2.16610 0.00160 0.00000 0.00776 0.00802 2.17412 A46 1.48025 -0.00547 0.00000 -0.02502 -0.02552 1.45472 A47 2.09241 -0.00394 0.00000 -0.01628 -0.01654 2.07587 A48 2.09836 -0.00018 0.00000 -0.00090 -0.00102 2.09734 A49 2.09241 0.00413 0.00000 0.01718 0.01755 2.10996 A50 1.07162 -0.00509 0.00000 -0.01141 -0.01117 1.06045 A51 1.05121 -0.00662 0.00000 -0.02426 -0.02386 1.02735 A52 1.66866 -0.00029 0.00000 -0.00790 -0.00794 1.66073 A53 2.01138 -0.00218 0.00000 -0.01404 -0.01442 1.99696 A54 1.72861 -0.00539 0.00000 -0.00580 -0.00538 1.72323 A55 1.99692 0.00102 0.00000 -0.00155 -0.00175 1.99517 A56 1.95831 -0.00509 0.00000 -0.01209 -0.01169 1.94662 A57 1.59380 -0.00092 0.00000 -0.00708 -0.00701 1.58679 A58 2.09836 0.00167 0.00000 -0.00169 -0.00174 2.09662 A59 2.09241 -0.00188 0.00000 0.00525 0.00520 2.09762 A60 2.09241 0.00021 0.00000 -0.00356 -0.00364 2.08877 A61 0.78551 0.00009 0.00000 -0.00075 -0.00102 0.78449 A62 1.88328 0.00258 0.00000 0.03035 0.02951 1.91279 A63 1.50369 0.00092 0.00000 0.01208 0.01189 1.51557 A64 2.01982 0.00817 0.00000 0.03702 0.03720 2.05702 A65 1.22407 -0.00257 0.00000 0.02032 0.02013 1.24420 A66 1.47522 -0.00088 0.00000 0.00010 -0.00016 1.47505 A67 2.09241 0.01196 0.00000 0.02409 0.02206 2.11448 A68 2.09836 0.00204 0.00000 0.01263 0.01170 2.11005 A69 2.09241 -0.01400 0.00000 -0.03671 -0.03688 2.05553 A70 1.61339 -0.01000 0.00000 -0.04839 -0.04787 1.56553 D1 -2.12672 -0.00159 0.00000 -0.01032 -0.01042 -2.13714 D2 1.01488 -0.00062 0.00000 0.00019 -0.00006 1.01482 D3 -0.51199 -0.00249 0.00000 -0.01499 -0.01503 -0.52703 D4 -0.90674 -0.00242 0.00000 0.00047 0.00032 -0.90641 D5 3.14159 0.00028 0.00000 -0.00111 -0.00138 3.14021 D6 0.00000 -0.00074 0.00000 -0.01483 -0.01511 -0.01511 D7 -1.23458 -0.00597 0.00000 -0.02855 -0.02841 -1.26299 D8 0.00000 0.00125 0.00000 0.00941 0.00920 0.00920 D9 3.14159 0.00023 0.00000 -0.00432 -0.00454 3.13706 D10 1.90701 -0.00500 0.00000 -0.01804 -0.01783 1.88918 D11 -1.87851 0.00264 0.00000 0.01110 0.01082 -1.86769 D12 1.26308 0.00162 0.00000 -0.00262 -0.00291 1.26017 D13 0.02850 -0.00361 0.00000 -0.01634 -0.01621 0.01229 D14 -1.09846 0.00568 0.00000 0.02086 0.02077 -1.07769 D15 -1.56092 0.00195 0.00000 0.01016 0.01041 -1.55051 D16 -3.10218 0.00362 0.00000 0.01661 0.01659 -3.08559 D17 -0.88809 0.00264 0.00000 0.00041 0.00052 -0.88757 D18 0.00000 0.00835 0.00000 0.06211 0.06220 0.06220 D19 3.14159 -0.00069 0.00000 -0.01971 -0.01973 3.12186 D20 -0.92792 -0.00184 0.00000 -0.00291 -0.00298 -0.93090 D21 -1.45726 0.00645 0.00000 0.02445 0.02433 -1.43293 D22 -1.47872 0.00275 0.00000 0.01387 0.01365 -1.46507 D23 3.14159 0.00734 0.00000 0.04843 0.04852 -3.09308 D24 0.00000 -0.00171 0.00000 -0.03339 -0.03341 -0.03341 D25 2.21367 -0.00286 0.00000 -0.01659 -0.01666 2.19701 D26 1.68433 0.00544 0.00000 0.01078 0.01065 1.69498 D27 1.66287 0.00174 0.00000 0.00019 -0.00003 1.66284 D28 0.90606 0.00921 0.00000 0.06422 0.06436 0.97042 D29 -2.23553 0.00017 0.00000 -0.01760 -0.01757 -2.25310 D30 -0.02186 -0.00098 0.00000 -0.00080 -0.00083 -0.02269 D31 -0.55120 0.00731 0.00000 0.02657 0.02649 -0.52471 D32 -0.57266 0.00361 0.00000 0.01598 0.01581 -0.55685 D33 1.22843 0.00820 0.00000 0.06149 0.06169 1.29012 D34 -1.91316 -0.00084 0.00000 -0.02034 -0.02024 -1.93340 D35 0.30051 -0.00199 0.00000 -0.00353 -0.00349 0.29702 D36 -0.22883 0.00630 0.00000 0.02383 0.02382 -0.20501 D37 -0.25029 0.00260 0.00000 0.01325 0.01314 -0.23715 D38 2.45213 0.00104 0.00000 -0.00077 -0.00077 2.45136 D39 1.40310 0.00261 0.00000 0.00912 0.00918 1.41228 D40 1.93944 0.00165 0.00000 0.00625 0.00639 1.94583 D41 -2.19920 0.00325 0.00000 0.01161 0.01187 -2.18733 D42 -1.58828 -0.00039 0.00000 -0.01120 -0.01142 -1.59970 D43 -2.63731 0.00118 0.00000 -0.00131 -0.00147 -2.63878 D44 -2.10097 0.00022 0.00000 -0.00417 -0.00425 -2.10522 D45 0.04358 0.00183 0.00000 0.00119 0.00122 0.04480 D46 -2.52610 -0.00344 0.00000 -0.01633 -0.01629 -2.54239 D47 2.70806 -0.00187 0.00000 -0.00644 -0.00634 2.70172 D48 -3.03878 -0.00283 0.00000 -0.00930 -0.00913 -3.04791 D49 -0.89423 -0.00122 0.00000 -0.00394 -0.00365 -0.89789 D50 -1.06933 -0.00336 0.00000 -0.01525 -0.01545 -1.08478 D51 0.99323 0.00253 0.00000 0.03270 0.03155 1.02478 D52 -3.10264 -0.00042 0.00000 0.01542 0.01465 -3.08799 D53 1.03920 -0.00052 0.00000 0.01963 0.01852 1.05772 D54 1.50047 0.00045 0.00000 0.02300 0.02209 1.52255 D55 0.85384 0.00432 0.00000 0.00936 0.00946 0.86330 D56 0.04402 0.00186 0.00000 0.00152 0.00157 0.04559 D57 2.29903 0.00066 0.00000 -0.00562 -0.00539 2.29364 D58 2.96756 0.00531 0.00000 0.02867 0.02842 2.99598 D59 2.15774 0.00285 0.00000 0.02083 0.02053 2.17826 D60 -1.87044 0.00165 0.00000 0.01370 0.01357 -1.85687 D61 2.39194 0.00397 0.00000 0.01324 0.01288 2.40483 D62 1.58212 0.00151 0.00000 0.00540 0.00499 1.58711 D63 -2.44606 0.00031 0.00000 -0.00174 -0.00196 -2.44803 D64 -2.90617 0.00685 0.00000 0.02607 0.02604 -2.88013 D65 2.56719 0.00439 0.00000 0.01823 0.01814 2.58534 D66 -1.46099 0.00319 0.00000 0.01110 0.01119 -1.44980 D67 -0.97224 0.00150 0.00000 0.01886 0.01824 -0.95400 D68 0.40166 -0.00050 0.00000 -0.00402 -0.00400 0.39767 D69 0.05628 -0.00227 0.00000 -0.01502 -0.01459 0.04169 D70 -1.78434 0.00160 0.00000 0.00382 0.00373 -1.78061 D71 1.35725 -0.00070 0.00000 -0.01643 -0.01673 1.34052 D72 0.38131 -0.00024 0.00000 -0.00489 -0.00497 0.37634 D73 0.03593 -0.00200 0.00000 -0.01590 -0.01556 0.02037 D74 -1.80469 0.00187 0.00000 0.00294 0.00276 -1.80193 D75 1.33690 -0.00043 0.00000 -0.01730 -0.01771 1.31919 D76 -0.02486 -0.00064 0.00000 0.00041 0.00042 -0.02444 D77 -0.37024 -0.00241 0.00000 -0.01059 -0.01017 -0.38041 D78 -2.21086 0.00146 0.00000 0.00824 0.00815 -2.20271 D79 0.93073 -0.00084 0.00000 -0.01200 -0.01231 0.91842 D80 -0.95559 -0.00096 0.00000 -0.00685 -0.00680 -0.96239 D81 -1.30097 -0.00273 0.00000 -0.01786 -0.01739 -1.31836 D82 3.14159 0.00114 0.00000 0.00098 0.00093 -3.14066 D83 0.00000 -0.00116 0.00000 -0.01927 -0.01953 -0.01953 D84 2.18600 -0.00098 0.00000 -0.00113 -0.00126 2.18474 D85 1.84062 -0.00275 0.00000 -0.01214 -0.01186 1.82876 D86 0.00000 0.00112 0.00000 0.00670 0.00646 0.00646 D87 3.14159 -0.00118 0.00000 -0.01355 -0.01400 3.12759 D88 -0.24788 0.00338 0.00000 0.01855 0.01820 -0.22968 D89 1.16410 0.00911 0.00000 0.07156 0.07228 1.23639 D90 -1.97749 -0.00212 0.00000 -0.01362 -0.01444 -1.99193 D91 -1.41198 0.00362 0.00000 0.01348 0.01330 -1.39869 D92 0.00000 0.00936 0.00000 0.06648 0.06738 0.06738 D93 3.14159 -0.00187 0.00000 -0.01869 -0.01934 3.12225 D94 1.72961 0.00133 0.00000 -0.00670 -0.00707 1.72253 D95 3.14159 0.00706 0.00000 0.04631 0.04701 -3.09458 D96 0.00000 -0.00417 0.00000 -0.03887 -0.03971 -0.03971 D97 0.49763 -0.00013 0.00000 -0.01050 -0.01051 0.48711 D98 0.93290 -0.00791 0.00000 -0.02765 -0.02743 0.90547 D99 -0.96858 -0.01401 0.00000 -0.07627 -0.07764 -1.04622 D100 2.17301 -0.00282 0.00000 0.00861 0.00646 2.17947 Item Value Threshold Converged? Maximum Force 0.050438 0.000450 NO RMS Force 0.006777 0.000300 NO Maximum Displacement 0.087752 0.001800 NO RMS Displacement 0.018738 0.001200 NO Predicted change in Energy=-2.658229D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074925 2.268367 -0.179260 2 1 0 -0.556926 1.331004 -0.183446 3 1 0 -2.151770 2.269189 -0.196862 4 6 0 -0.371462 3.438620 -0.164198 5 1 0 -0.895009 4.381332 -0.161295 6 6 0 1.089629 3.424965 -0.134640 7 1 0 1.627276 2.497054 -0.181902 8 1 0 1.638629 4.349509 -0.141226 9 6 0 -0.677909 1.772284 1.965656 10 1 0 -1.254432 2.675366 1.973578 11 1 0 -1.191207 0.827160 1.932489 12 6 0 0.685299 1.828409 2.003721 13 1 0 1.264826 0.919230 1.994855 14 6 0 1.367018 3.120789 2.030831 15 1 0 0.813634 4.039900 2.083313 16 1 0 2.441194 3.178412 2.078788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070977 0.000000 3 H 1.076988 1.850378 0.000000 4 C 1.365496 2.115848 2.130289 0.000000 5 H 2.120686 3.069086 2.458019 1.078339 0.000000 6 C 2.454588 2.664244 3.441853 1.461453 2.203210 7 H 2.711862 2.475967 3.785939 2.209483 3.148467 8 H 3.419938 3.732776 4.324112 2.206969 2.533917 9 C 2.237049 2.197273 2.663769 2.721556 3.373156 10 H 2.198313 2.635636 2.383486 2.435627 2.756299 11 H 2.559313 2.265691 2.745226 3.447870 4.135674 12 C 2.838549 2.564027 3.617432 2.899896 3.701632 13 H 3.467187 2.869379 4.277749 3.699496 4.615194 14 C 3.402089 3.436264 4.250848 2.818063 3.392808 15 H 3.438636 3.788766 4.138627 2.610995 2.841531 16 H 4.276688 4.185611 5.205822 3.606900 4.194667 6 7 8 9 10 6 C 0.000000 7 H 1.073460 0.000000 8 H 1.075279 1.852936 0.000000 9 C 3.204183 3.232828 4.055539 0.000000 10 H 3.240540 3.603072 3.955370 1.071447 0.000000 11 H 4.027881 3.899108 4.971440 1.076027 1.849743 12 C 2.699085 2.472116 3.444646 1.364894 2.116790 13 H 3.293045 2.712779 4.058249 2.121974 3.071014 14 C 2.204253 2.313647 2.510250 2.450397 2.659639 15 H 2.318109 2.858948 2.392707 2.716731 2.480099 16 H 2.605145 2.497484 2.635155 3.423274 3.731189 11 12 13 14 15 11 H 0.000000 12 C 2.128109 0.000000 13 H 2.458550 1.078210 0.000000 14 C 3.437284 1.461411 2.204223 0.000000 15 H 3.789965 2.216641 3.154358 1.074129 0.000000 16 H 4.329449 2.216148 2.548487 1.076789 1.841502 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 1.527853 -0.710649 0.247186 2 1 0 1.066395 -0.972289 1.177558 3 1 0 2.161945 -1.431244 -0.241254 4 6 0 1.318876 0.524338 -0.296611 5 1 0 1.785502 0.786167 -1.232837 6 6 0 0.451765 1.491924 0.372524 7 1 0 0.015057 1.264439 1.326386 8 1 0 0.305313 2.469356 -0.051039 9 6 0 -0.500805 -1.499247 -0.269579 10 1 0 -0.014732 -1.300813 -1.203578 11 1 0 -0.346835 -2.452452 0.205317 12 6 0 -1.305956 -0.555038 0.298873 13 1 0 -1.794088 -0.755105 1.239211 14 6 0 -1.490324 0.741000 -0.350755 15 1 0 -1.050288 0.950324 -1.307993 16 1 0 -2.136719 1.487641 0.078401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5149639 3.6959408 2.3398353 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3816000881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.516342569 A.U. after 14 cycles Convg = 0.4624D-08 -V/T = 2.0097 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 0.003962004 0.004847654 0.002734317 2 1 -0.001665877 -0.006595555 -0.018669637 3 1 -0.006439057 -0.003179130 -0.001332803 4 6 0.050021654 -0.004948502 -0.032362880 5 1 -0.001240402 0.007118321 0.001789669 6 6 -0.043178289 0.004144197 0.031224651 7 1 0.003112547 -0.001542357 -0.018563116 8 1 0.005415829 0.004359060 -0.008224843 9 6 0.002304611 -0.003162537 0.000410636 10 1 -0.006606869 0.000003937 0.019549387 11 1 -0.006284164 -0.004510677 0.004559013 12 6 0.013968532 0.043949983 0.034535968 13 1 0.005885883 -0.004318846 -0.001621798 14 6 -0.022694296 -0.039579483 -0.035689150 15 1 -0.002363279 0.002517876 0.017917490 16 1 0.005801175 0.000896059 0.003743095 ------------------------------------------------------------------- Cartesian Forces: Max 0.050021654 RMS 0.017729125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027273614 RMS 0.003966746 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 --- -0.01457 0.00058 0.00278 0.00380 0.00542 Eigenvalues --- 0.00624 0.00766 0.00785 0.00844 0.00865 Eigenvalues --- 0.00933 0.00951 0.00991 0.01085 0.01220 Eigenvalues --- 0.01305 0.01401 0.01703 0.02243 0.02791 Eigenvalues --- 0.03209 0.04270 0.04492 0.04578 0.05451 Eigenvalues --- 0.05930 0.06510 0.08647 0.12881 0.14520 Eigenvalues --- 0.24833 0.27501 0.28753 0.29591 0.31106 Eigenvalues --- 0.31942 0.32663 0.33558 0.37118 0.38990 Eigenvalues --- 0.39724 0.40069 Eigenvectors required to have negative eigenvalues: R18 R20 R23 R4 D92 1 0.36845 0.27198 0.21446 -0.18407 -0.16971 D89 R9 D28 R6 A28 1 -0.16939 -0.16603 -0.15730 -0.15051 -0.14829 RFO step: Lambda0=1.071283238D-03 Lambda=-2.92363714D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.01499151 RMS(Int)= 0.00034825 Iteration 2 RMS(Cart)= 0.00016765 RMS(Int)= 0.00027441 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02385 -0.00038 0.00000 0.00357 0.00417 2.02802 R2 2.03521 0.00501 0.00000 0.00783 0.00802 2.04323 R3 2.58041 0.00532 0.00000 0.02224 0.02233 2.60274 R4 4.22741 0.00178 0.00000 -0.03788 -0.03802 4.18939 R5 4.15421 0.00569 0.00000 0.05458 0.05459 4.20880 R6 4.83640 0.00485 0.00000 0.00010 -0.00003 4.83637 R7 4.15224 0.00640 0.00000 0.05828 0.05823 4.21047 R8 4.84531 0.00540 0.00000 0.06660 0.06672 4.91203 R9 5.03379 0.00269 0.00000 -0.03718 -0.03738 4.99641 R10 2.03776 0.00683 0.00000 0.00891 0.00891 2.04668 R11 2.76175 -0.02727 0.00000 -0.10057 -0.10099 2.66075 R12 5.14300 0.00362 0.00000 0.01666 0.01670 5.15969 R13 4.60267 0.00974 0.00000 0.11157 0.11154 4.71421 R14 4.93407 -0.00570 0.00000 0.01720 0.01739 4.95145 R15 2.02855 0.00212 0.00000 0.00405 0.00415 2.03269 R16 2.03198 0.00347 0.00000 0.00761 0.00768 2.03966 R17 5.10053 -0.00589 0.00000 0.02633 0.02612 5.12665 R18 4.16543 -0.00211 0.00000 0.05687 0.05690 4.22234 R19 4.38059 0.00096 0.00000 0.05362 0.05389 4.43448 R20 4.92301 0.00168 0.00000 0.05460 0.05449 4.97750 R21 4.67162 0.00259 0.00000 0.06500 0.06476 4.73638 R22 4.37216 0.00047 0.00000 0.05068 0.05129 4.42345 R23 4.74369 0.00600 0.00000 0.07249 0.07237 4.81606 R24 2.02474 0.00020 0.00000 0.00289 0.00337 2.02811 R25 2.03340 0.00429 0.00000 0.00662 0.00658 2.03998 R26 2.57928 0.00488 0.00000 0.02292 0.02259 2.60186 R27 2.03752 0.00682 0.00000 0.00896 0.00896 2.04648 R28 2.76167 -0.02706 0.00000 -0.09828 -0.09864 2.66303 R29 2.02981 0.00158 0.00000 0.00493 0.00493 2.03474 R30 2.03484 0.00444 0.00000 0.00751 0.00752 2.04236 A1 2.07626 -0.00214 0.00000 -0.01677 -0.01718 2.05908 A2 2.09551 -0.00118 0.00000 0.00803 0.00681 2.10233 A3 1.77763 0.00205 0.00000 0.04577 0.04542 1.82306 A4 1.08415 0.00246 0.00000 0.04079 0.04087 1.12502 A5 2.11137 0.00330 0.00000 0.00810 0.00759 2.11896 A6 1.50497 -0.00088 0.00000 -0.00731 -0.00711 1.49786 A7 1.53928 -0.00225 0.00000 -0.00801 -0.00791 1.53137 A8 2.09083 0.00002 0.00000 0.01815 0.01808 2.10891 A9 0.78483 -0.00066 0.00000 -0.00351 -0.00372 0.78111 A10 1.63204 -0.00257 0.00000 -0.04963 -0.04948 1.58256 A11 2.09340 -0.00024 0.00000 -0.00752 -0.00789 2.08551 A12 2.10280 0.00129 0.00000 0.01004 0.01022 2.11302 A13 2.02716 -0.00323 0.00000 -0.03388 -0.03393 1.99322 A14 2.08691 -0.00106 0.00000 -0.00282 -0.00290 2.08401 A15 2.06973 -0.00162 0.00000 -0.01999 -0.02011 2.04962 A16 1.66653 -0.00138 0.00000 -0.02069 -0.02041 1.64612 A17 1.58752 -0.00102 0.00000 -0.00279 -0.00293 1.58459 A18 1.66195 0.00148 0.00000 0.01981 0.01996 1.68191 A19 1.91958 0.00184 0.00000 0.01642 0.01613 1.93570 A20 1.06839 -0.00294 0.00000 -0.01444 -0.01456 1.05383 A21 1.02534 -0.00244 0.00000 -0.01645 -0.01661 1.00872 A22 2.10356 0.00311 0.00000 0.00646 0.00621 2.10977 A23 2.09703 -0.00126 0.00000 0.01164 0.01194 2.10897 A24 1.44223 0.00459 0.00000 0.00466 0.00443 1.44666 A25 1.71830 0.00146 0.00000 -0.00178 -0.00205 1.71625 A26 2.13737 0.00210 0.00000 -0.00510 -0.00530 2.13207 A27 2.07973 -0.00233 0.00000 -0.01889 -0.01898 2.06075 A28 1.90823 0.00129 0.00000 -0.00542 -0.00527 1.90296 A29 1.26165 0.00085 0.00000 -0.00088 -0.00068 1.26097 A30 2.20177 -0.00223 0.00000 -0.01683 -0.01674 2.18504 A31 1.40865 0.00139 0.00000 0.00930 0.00931 1.41796 A32 1.39153 0.00161 0.00000 0.00543 0.00535 1.39688 A33 0.90340 -0.00330 0.00000 -0.02586 -0.02575 0.87765 A34 0.86138 -0.00379 0.00000 -0.02228 -0.02208 0.83930 A35 0.75823 -0.00092 0.00000 -0.01197 -0.01179 0.74644 A36 1.76693 -0.00227 0.00000 -0.00425 -0.00438 1.76254 A37 0.75816 -0.00017 0.00000 0.00139 0.00116 0.75932 A38 0.86496 -0.00009 0.00000 0.00244 0.00216 0.86713 A39 1.77842 0.00146 0.00000 0.04397 0.04365 1.82207 A40 1.38952 0.00126 0.00000 0.01485 0.01494 1.40447 A41 0.81312 0.00217 0.00000 0.00910 0.00902 0.82213 A42 1.10521 0.00145 0.00000 0.03576 0.03595 1.14116 A43 1.44535 -0.00083 0.00000 0.01033 0.01043 1.45579 A44 2.17437 -0.00134 0.00000 0.00090 0.00086 2.17523 A45 2.17412 0.00143 0.00000 0.01979 0.01974 2.19385 A46 1.45472 -0.00368 0.00000 -0.01123 -0.01120 1.44352 A47 2.07587 -0.00265 0.00000 -0.01063 -0.01158 2.06429 A48 2.09734 -0.00013 0.00000 0.00179 0.00094 2.09828 A49 2.10996 0.00278 0.00000 0.00851 0.00823 2.11819 A50 1.06045 -0.00238 0.00000 -0.01068 -0.01067 1.04978 A51 1.02735 -0.00352 0.00000 -0.01662 -0.01640 1.01096 A52 1.66073 -0.00072 0.00000 -0.01734 -0.01712 1.64361 A53 1.99696 -0.00134 0.00000 0.00459 0.00427 2.00123 A54 1.72323 -0.00243 0.00000 -0.01355 -0.01351 1.70972 A55 1.99517 0.00027 0.00000 -0.00274 -0.00284 1.99233 A56 1.94662 -0.00257 0.00000 -0.01768 -0.01750 1.92912 A57 1.58679 -0.00067 0.00000 -0.00157 -0.00164 1.58515 A58 2.09662 0.00047 0.00000 -0.00779 -0.00792 2.08870 A59 2.09762 -0.00034 0.00000 0.01100 0.01116 2.10878 A60 2.08877 -0.00017 0.00000 -0.00350 -0.00367 2.08511 A61 0.78449 -0.00013 0.00000 -0.01391 -0.01379 0.77071 A62 1.91279 0.00181 0.00000 -0.00405 -0.00406 1.90872 A63 1.51557 0.00073 0.00000 -0.00005 -0.00018 1.51540 A64 2.05702 0.00520 0.00000 0.00995 0.00988 2.06690 A65 1.24420 -0.00052 0.00000 0.00109 0.00129 1.24549 A66 1.47505 -0.00070 0.00000 -0.00317 -0.00321 1.47184 A67 2.11448 0.00560 0.00000 0.00674 0.00617 2.12065 A68 2.11005 0.00146 0.00000 0.01265 0.01272 2.12277 A69 2.05553 -0.00765 0.00000 -0.02084 -0.02052 2.03502 A70 1.56553 -0.00601 0.00000 -0.01939 -0.01917 1.54635 D1 -2.13714 -0.00159 0.00000 -0.02402 -0.02359 -2.16073 D2 1.01482 0.00033 0.00000 0.04563 0.04551 1.06032 D3 -0.52703 -0.00196 0.00000 -0.01070 -0.01118 -0.53821 D4 -0.90641 -0.00114 0.00000 0.00928 0.00833 -0.89808 D5 3.14021 -0.00061 0.00000 -0.03334 -0.03393 3.10628 D6 -0.01511 -0.00195 0.00000 -0.05867 -0.05911 -0.07422 D7 -1.26299 -0.00461 0.00000 -0.06817 -0.06808 -1.33107 D8 0.00920 0.00139 0.00000 0.03788 0.03772 0.04692 D9 3.13706 0.00004 0.00000 0.01256 0.01254 -3.13359 D10 1.88918 -0.00261 0.00000 0.00306 0.00357 1.89275 D11 -1.86769 0.00193 0.00000 0.02805 0.02792 -1.83977 D12 1.26017 0.00058 0.00000 0.00272 0.00274 1.26291 D13 0.01229 -0.00207 0.00000 -0.00677 -0.00623 0.00607 D14 -1.07769 0.00310 0.00000 0.00165 0.00180 -1.07589 D15 -1.55051 0.00125 0.00000 -0.00006 0.00012 -1.55039 D16 -3.08559 0.00199 0.00000 -0.00690 -0.00686 -3.09245 D17 -0.88757 0.00075 0.00000 -0.01988 -0.01997 -0.90754 D18 0.06220 0.00633 0.00000 0.03605 0.03583 0.09802 D19 3.12186 -0.00056 0.00000 0.02383 0.02370 -3.13763 D20 -0.93090 -0.00066 0.00000 0.01007 0.00999 -0.92091 D21 -1.43293 0.00417 0.00000 0.03712 0.03680 -1.39614 D22 -1.46507 0.00213 0.00000 0.03612 0.03595 -1.42912 D23 -3.09308 0.00500 0.00000 0.01078 0.01063 -3.08245 D24 -0.03341 -0.00189 0.00000 -0.00144 -0.00150 -0.03491 D25 2.19701 -0.00199 0.00000 -0.01520 -0.01520 2.18180 D26 1.69498 0.00283 0.00000 0.01185 0.01160 1.70658 D27 1.66284 0.00080 0.00000 0.01085 0.01075 1.67359 D28 0.97042 0.00648 0.00000 0.02227 0.02222 0.99264 D29 -2.25310 -0.00042 0.00000 0.01005 0.01010 -2.24301 D30 -0.02269 -0.00052 0.00000 -0.00370 -0.00361 -0.02629 D31 -0.52471 0.00431 0.00000 0.02335 0.02319 -0.50152 D32 -0.55685 0.00227 0.00000 0.02235 0.02235 -0.53451 D33 1.29012 0.00606 0.00000 0.02715 0.02697 1.31709 D34 -1.93340 -0.00083 0.00000 0.01493 0.01485 -1.91856 D35 0.29702 -0.00094 0.00000 0.00118 0.00114 0.29816 D36 -0.20501 0.00389 0.00000 0.02823 0.02794 -0.17707 D37 -0.23715 0.00186 0.00000 0.02723 0.02710 -0.21006 D38 2.45136 0.00034 0.00000 -0.00603 -0.00611 2.44524 D39 1.41228 0.00146 0.00000 -0.00265 -0.00259 1.40969 D40 1.94583 0.00084 0.00000 -0.00195 -0.00157 1.94426 D41 -2.18733 0.00201 0.00000 0.00649 0.00657 -2.18076 D42 -1.59970 -0.00074 0.00000 -0.00529 -0.00564 -1.60534 D43 -2.63878 0.00038 0.00000 -0.00191 -0.00212 -2.64090 D44 -2.10522 -0.00024 0.00000 -0.00121 -0.00109 -2.10632 D45 0.04480 0.00093 0.00000 0.00723 0.00704 0.05184 D46 -2.54239 -0.00199 0.00000 -0.00571 -0.00569 -2.54808 D47 2.70172 -0.00087 0.00000 -0.00233 -0.00217 2.69955 D48 -3.04791 -0.00149 0.00000 -0.00163 -0.00115 -3.04906 D49 -0.89789 -0.00032 0.00000 0.00681 0.00699 -0.89090 D50 -1.08478 -0.00185 0.00000 0.01305 0.01339 -1.07139 D51 1.02478 0.00209 0.00000 0.01390 0.01312 1.03790 D52 -3.08799 0.00004 0.00000 -0.00864 -0.00894 -3.09693 D53 1.05772 0.00034 0.00000 0.00856 0.00832 1.06604 D54 1.52255 0.00092 0.00000 0.01315 0.01257 1.53512 D55 0.86330 0.00234 0.00000 0.01227 0.01196 0.87527 D56 0.04559 0.00096 0.00000 0.00701 0.00675 0.05234 D57 2.29364 -0.00001 0.00000 -0.01366 -0.01377 2.27987 D58 2.99598 0.00364 0.00000 0.02559 0.02537 3.02135 D59 2.17826 0.00226 0.00000 0.02033 0.02016 2.19842 D60 -1.85687 0.00128 0.00000 -0.00034 -0.00036 -1.85724 D61 2.40483 0.00239 0.00000 0.02175 0.02123 2.42606 D62 1.58711 0.00101 0.00000 0.01648 0.01602 1.60313 D63 -2.44803 0.00003 0.00000 -0.00419 -0.00450 -2.45253 D64 -2.88013 0.00427 0.00000 0.02715 0.02715 -2.85298 D65 2.58534 0.00289 0.00000 0.02189 0.02194 2.60728 D66 -1.44980 0.00191 0.00000 0.00122 0.00142 -1.44838 D67 -0.95400 0.00093 0.00000 -0.01219 -0.01254 -0.96654 D68 0.39767 -0.00037 0.00000 -0.00533 -0.00508 0.39259 D69 0.04169 -0.00141 0.00000 -0.00489 -0.00455 0.03715 D70 -1.78061 0.00098 0.00000 0.01385 0.01383 -1.76677 D71 1.34052 -0.00107 0.00000 -0.00316 -0.00328 1.33724 D72 0.37634 -0.00028 0.00000 -0.00678 -0.00666 0.36968 D73 0.02037 -0.00132 0.00000 -0.00634 -0.00613 0.01424 D74 -1.80193 0.00107 0.00000 0.01241 0.01225 -1.78968 D75 1.31919 -0.00098 0.00000 -0.00461 -0.00486 1.31433 D76 -0.02444 -0.00028 0.00000 -0.00283 -0.00256 -0.02699 D77 -0.38041 -0.00132 0.00000 -0.00239 -0.00202 -0.38243 D78 -2.20271 0.00107 0.00000 0.01635 0.01636 -2.18635 D79 0.91842 -0.00099 0.00000 -0.00066 -0.00076 0.91766 D80 -0.96239 -0.00149 0.00000 -0.05431 -0.05416 -1.01654 D81 -1.31836 -0.00253 0.00000 -0.05387 -0.05362 -1.37199 D82 -3.14066 -0.00014 0.00000 -0.03513 -0.03524 3.10728 D83 -0.01953 -0.00220 0.00000 -0.05214 -0.05236 -0.07189 D84 2.18474 -0.00016 0.00000 0.01612 0.01632 2.20106 D85 1.82876 -0.00120 0.00000 0.01656 0.01686 1.84562 D86 0.00646 0.00120 0.00000 0.03530 0.03524 0.04170 D87 3.12759 -0.00086 0.00000 0.01829 0.01812 -3.13747 D88 -0.22968 0.00234 0.00000 0.02603 0.02599 -0.20369 D89 1.23639 0.00718 0.00000 0.03605 0.03608 1.27247 D90 -1.99193 -0.00138 0.00000 0.01491 0.01467 -1.97726 D91 -1.39869 0.00222 0.00000 0.02064 0.02074 -1.37794 D92 0.06738 0.00706 0.00000 0.03066 0.03083 0.09821 D93 3.12225 -0.00150 0.00000 0.00952 0.00942 3.13167 D94 1.72253 0.00018 0.00000 0.00365 0.00361 1.72615 D95 -3.09458 0.00502 0.00000 0.01367 0.01370 -3.08088 D96 -0.03971 -0.00354 0.00000 -0.00747 -0.00771 -0.04743 D97 0.48711 -0.00033 0.00000 -0.00325 -0.00370 0.48341 D98 0.90547 -0.00437 0.00000 -0.02197 -0.02201 0.88346 D99 -1.04622 -0.00953 0.00000 -0.03339 -0.03358 -1.07980 D100 2.17947 -0.00164 0.00000 -0.01445 -0.01472 2.16475 Item Value Threshold Converged? Maximum Force 0.027274 0.000450 NO RMS Force 0.003967 0.000300 NO Maximum Displacement 0.067793 0.001800 NO RMS Displacement 0.015002 0.001200 NO Predicted change in Energy=-1.221723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055150 2.262647 -0.167623 2 1 0 -0.547557 1.318057 -0.210250 3 1 0 -2.136070 2.259220 -0.193289 4 6 0 -0.340701 3.440129 -0.177171 5 1 0 -0.869962 4.385000 -0.166856 6 6 0 1.067098 3.436029 -0.153209 7 1 0 1.617675 2.514187 -0.217276 8 1 0 1.623177 4.361091 -0.157122 9 6 0 -0.684783 1.782058 1.964661 10 1 0 -1.270513 2.680243 2.009452 11 1 0 -1.201830 0.834525 1.951090 12 6 0 0.689625 1.847787 2.013554 13 1 0 1.270880 0.934145 1.999902 14 6 0 1.352744 3.091035 2.035802 15 1 0 0.808825 4.017675 2.105471 16 1 0 2.430407 3.157763 2.083263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073181 0.000000 3 H 1.081230 1.846469 0.000000 4 C 1.377313 2.132386 2.148990 0.000000 5 H 2.130417 3.084147 2.474403 1.083054 0.000000 6 C 2.425071 2.663864 3.412737 1.408009 2.157067 7 H 2.685094 2.473662 3.762470 2.166613 3.113008 8 H 3.402501 3.738310 4.307100 2.169191 2.493273 9 C 2.216928 2.228086 2.643987 2.730391 3.369416 10 H 2.227200 2.702830 2.403855 2.494654 2.793377 11 H 2.559295 2.309387 2.738781 3.472781 4.147493 12 C 2.823807 2.599335 3.608877 2.897655 3.691064 13 H 3.445794 2.887711 4.263006 3.690095 4.602874 14 C 3.367382 3.435018 4.222865 2.808358 3.386218 15 H 3.423665 3.806609 4.129028 2.620196 2.848987 16 H 4.244623 4.184853 5.181002 3.587246 4.178706 6 7 8 9 10 6 C 0.000000 7 H 1.075654 0.000000 8 H 1.079342 1.847891 0.000000 9 C 3.207816 3.255484 4.059563 0.000000 10 H 3.273033 3.650687 3.986569 1.073230 0.000000 11 H 4.042763 3.933533 4.986170 1.079509 1.847916 12 C 2.712907 2.506386 3.449645 1.376847 2.129587 13 H 3.307089 2.744573 4.064582 2.131857 3.083444 14 C 2.234364 2.340791 2.548547 2.422808 2.655357 15 H 2.346626 2.882684 2.429080 2.692336 2.474185 16 H 2.633980 2.523332 2.668134 3.407498 3.732329 11 12 13 14 15 11 H 0.000000 12 C 2.146673 0.000000 13 H 2.475197 1.082952 0.000000 14 C 3.409525 1.409215 2.158742 0.000000 15 H 3.768157 2.175102 3.119743 1.076737 0.000000 16 H 4.313705 2.179729 2.509170 1.080770 1.835611 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 1.430249 -0.852130 0.246534 2 1 0 0.988798 -1.062948 1.201727 3 1 0 1.992491 -1.638899 -0.237137 4 6 0 1.357626 0.413439 -0.292034 5 1 0 1.836908 0.617060 -1.241682 6 6 0 0.631222 1.435239 0.348865 7 1 0 0.191443 1.275819 1.317478 8 1 0 0.573791 2.424745 -0.078402 9 6 0 -0.644096 -1.443293 -0.265707 10 1 0 -0.176224 -1.319413 -1.223607 11 1 0 -0.596961 -2.413752 0.204748 12 6 0 -1.358072 -0.408606 0.295869 13 1 0 -1.853272 -0.553659 1.247983 14 6 0 -1.415951 0.852359 -0.330633 15 1 0 -0.983043 1.018196 -1.302461 16 1 0 -1.979793 1.670800 0.093987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5764132 3.6994746 2.3505330 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1992619994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527684687 A.U. after 14 cycles Convg = 0.5580D-08 -V/T = 2.0094 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 0.002314066 0.000152961 0.010326207 2 1 -0.000921998 -0.004773039 -0.018306508 3 1 -0.003202920 -0.001935987 -0.001396633 4 6 0.020791091 -0.002519759 -0.030163000 5 1 -0.001196665 0.003961557 0.002024843 6 6 -0.014761100 0.004618462 0.021415986 7 1 0.002750229 -0.000660710 -0.015542070 8 1 0.003788527 0.002511555 -0.006431496 9 6 -0.001991169 -0.001632440 -0.008146174 10 1 -0.005169058 0.000257419 0.018921346 11 1 -0.003955543 -0.002584003 0.004594834 12 6 0.004135570 0.018376767 0.031030815 13 1 0.003125796 -0.002770842 -0.001938800 14 6 -0.007596081 -0.014415587 -0.023987639 15 1 -0.001600394 0.001335064 0.014876722 16 1 0.003489649 0.000078582 0.002721566 ------------------------------------------------------------------- Cartesian Forces: Max 0.031030815 RMS 0.010984977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009217540 RMS 0.002009362 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 --- -0.01397 -0.00673 0.00258 0.00383 0.00544 Eigenvalues --- 0.00556 0.00681 0.00784 0.00831 0.00871 Eigenvalues --- 0.00912 0.00947 0.00992 0.01079 0.01201 Eigenvalues --- 0.01296 0.01401 0.01688 0.02233 0.02829 Eigenvalues --- 0.03207 0.04260 0.04479 0.04614 0.05448 Eigenvalues --- 0.05935 0.06502 0.08762 0.12885 0.17720 Eigenvalues --- 0.24805 0.27474 0.28732 0.29577 0.31091 Eigenvalues --- 0.31948 0.32651 0.33543 0.37228 0.39031 Eigenvalues --- 0.39724 0.40086 Eigenvectors required to have negative eigenvalues: R18 R20 R23 R4 R9 1 0.35474 0.26816 0.22393 -0.20987 -0.18786 R6 D89 D92 R17 D28 1 -0.15999 -0.14828 -0.14820 0.14625 -0.14483 RFO step: Lambda0=2.487116217D-04 Lambda=-2.25934772D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.01392060 RMS(Int)= 0.00045578 Iteration 2 RMS(Cart)= 0.00025257 RMS(Int)= 0.00035475 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00035475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02802 0.00054 0.00000 0.00455 0.00535 2.03337 R2 2.04323 0.00288 0.00000 0.00472 0.00496 2.04819 R3 2.60274 0.00407 0.00000 0.01063 0.01086 2.61361 R4 4.18939 0.00007 0.00000 -0.03772 -0.03772 4.15166 R5 4.20880 0.00469 0.00000 0.08233 0.08241 4.29120 R6 4.83637 0.00269 0.00000 0.00476 0.00469 4.84106 R7 4.21047 0.00495 0.00000 0.08095 0.08097 4.29144 R8 4.91203 0.00534 0.00000 0.08148 0.08138 4.99341 R9 4.99641 0.00072 0.00000 -0.03481 -0.03493 4.96148 R10 2.04668 0.00406 0.00000 0.00475 0.00475 2.05143 R11 2.66075 -0.00836 0.00000 0.00190 0.00158 2.66233 R12 5.15969 0.00303 0.00000 0.01861 0.01841 5.17810 R13 4.71421 0.00817 0.00000 0.13192 0.13169 4.84590 R14 4.95145 -0.00005 0.00000 0.05724 0.05728 5.00873 R15 2.03269 0.00123 0.00000 0.00379 0.00403 2.03672 R16 2.03966 0.00230 0.00000 0.00427 0.00431 2.04397 R17 5.12665 -0.00072 0.00000 0.03784 0.03773 5.16438 R18 4.22234 -0.00144 0.00000 -0.00148 -0.00150 4.22084 R19 4.43448 0.00169 0.00000 0.05531 0.05560 4.49008 R20 4.97750 0.00074 0.00000 0.01037 0.01020 4.98770 R21 4.73638 0.00443 0.00000 0.10485 0.10494 4.84132 R22 4.42345 0.00161 0.00000 0.05465 0.05482 4.47828 R23 4.81606 0.00332 0.00000 0.03975 0.03958 4.85564 R24 2.02811 0.00058 0.00000 0.00401 0.00474 2.03285 R25 2.03998 0.00264 0.00000 0.00423 0.00415 2.04413 R26 2.60186 0.00440 0.00000 0.01106 0.01051 2.61238 R27 2.04648 0.00404 0.00000 0.00495 0.00495 2.05144 R28 2.66303 -0.00922 0.00000 -0.00199 -0.00211 2.66092 R29 2.03474 0.00127 0.00000 0.00347 0.00365 2.03839 R30 2.04236 0.00281 0.00000 0.00468 0.00481 2.04717 A1 2.05908 -0.00133 0.00000 -0.01528 -0.01584 2.04324 A2 2.10233 -0.00035 0.00000 0.01069 0.00868 2.11100 A3 1.82306 0.00222 0.00000 0.05495 0.05448 1.87754 A4 1.12502 0.00227 0.00000 0.05237 0.05258 1.17760 A5 2.11896 0.00149 0.00000 -0.00160 -0.00241 2.11656 A6 1.49786 -0.00054 0.00000 -0.00352 -0.00317 1.49469 A7 1.53137 -0.00124 0.00000 -0.00409 -0.00390 1.52747 A8 2.10891 0.00057 0.00000 0.02102 0.02082 2.12973 A9 0.78111 -0.00030 0.00000 -0.00575 -0.00610 0.77501 A10 1.58256 -0.00240 0.00000 -0.05671 -0.05648 1.52608 A11 2.08551 -0.00022 0.00000 -0.00384 -0.00417 2.08134 A12 2.11302 0.00084 0.00000 0.00449 0.00420 2.11722 A13 1.99322 -0.00164 0.00000 -0.02581 -0.02593 1.96730 A14 2.08401 -0.00068 0.00000 -0.00193 -0.00194 2.08207 A15 2.04962 -0.00110 0.00000 -0.01974 -0.01996 2.02966 A16 1.64612 -0.00097 0.00000 -0.01975 -0.01941 1.62671 A17 1.58459 -0.00061 0.00000 -0.00712 -0.00711 1.57748 A18 1.68191 0.00105 0.00000 0.00961 0.00964 1.69155 A19 1.93570 0.00094 0.00000 0.00044 0.00005 1.93576 A20 1.05383 -0.00083 0.00000 -0.00541 -0.00565 1.04818 A21 1.00872 -0.00071 0.00000 -0.01248 -0.01265 0.99607 A22 2.10977 0.00071 0.00000 -0.00667 -0.00737 2.10240 A23 2.10897 0.00009 0.00000 0.00868 0.00864 2.11761 A24 1.44666 0.00136 0.00000 -0.00723 -0.00729 1.43936 A25 1.71625 0.00053 0.00000 -0.00129 -0.00144 1.71481 A26 2.13207 0.00101 0.00000 -0.00116 -0.00130 2.13077 A27 2.06075 -0.00116 0.00000 -0.00666 -0.00735 2.05340 A28 1.90296 0.00150 0.00000 0.02497 0.02496 1.92792 A29 1.26097 0.00118 0.00000 0.02316 0.02341 1.28438 A30 2.18504 -0.00015 0.00000 0.01647 0.01637 2.20141 A31 1.41796 0.00133 0.00000 0.02344 0.02351 1.44147 A32 1.39688 0.00094 0.00000 0.02060 0.02061 1.41749 A33 0.87765 -0.00133 0.00000 -0.01048 -0.01067 0.86698 A34 0.83930 -0.00109 0.00000 -0.00365 -0.00369 0.83561 A35 0.74644 -0.00008 0.00000 -0.00222 -0.00226 0.74418 A36 1.76254 -0.00109 0.00000 -0.00132 -0.00158 1.76096 A37 0.75932 0.00007 0.00000 -0.00056 -0.00090 0.75842 A38 0.86713 0.00020 0.00000 -0.00081 -0.00123 0.86590 A39 1.82207 0.00205 0.00000 0.05590 0.05554 1.87761 A40 1.40447 0.00094 0.00000 0.01923 0.01945 1.42392 A41 0.82213 0.00133 0.00000 0.00353 0.00340 0.82553 A42 1.14116 0.00179 0.00000 0.04961 0.04998 1.19114 A43 1.45579 -0.00014 0.00000 0.01487 0.01513 1.47091 A44 2.17523 -0.00048 0.00000 0.00292 0.00276 2.17799 A45 2.19385 0.00128 0.00000 0.02001 0.02003 2.21388 A46 1.44352 -0.00189 0.00000 -0.00179 -0.00180 1.44172 A47 2.06429 -0.00146 0.00000 -0.00947 -0.01089 2.05340 A48 2.09828 -0.00009 0.00000 0.00322 0.00168 2.09996 A49 2.11819 0.00139 0.00000 0.00039 -0.00015 2.11804 A50 1.04978 -0.00037 0.00000 -0.00241 -0.00264 1.04714 A51 1.01096 -0.00104 0.00000 -0.01066 -0.01078 1.00017 A52 1.64361 -0.00070 0.00000 -0.01767 -0.01749 1.62611 A53 2.00123 -0.00067 0.00000 -0.01224 -0.01268 1.98855 A54 1.70972 -0.00052 0.00000 -0.00041 -0.00037 1.70935 A55 1.99233 -0.00025 0.00000 -0.01211 -0.01215 1.98018 A56 1.92912 -0.00083 0.00000 -0.00737 -0.00744 1.92168 A57 1.58515 -0.00054 0.00000 -0.00943 -0.00932 1.57583 A58 2.08870 -0.00005 0.00000 -0.00380 -0.00398 2.08472 A59 2.10878 0.00038 0.00000 0.00819 0.00807 2.11684 A60 2.08511 -0.00039 0.00000 -0.00553 -0.00576 2.07934 A61 0.77071 -0.00005 0.00000 -0.00798 -0.00801 0.76269 A62 1.90872 0.00154 0.00000 0.02557 0.02567 1.93439 A63 1.51540 0.00036 0.00000 0.00292 0.00300 1.51840 A64 2.06690 0.00276 0.00000 0.01495 0.01498 2.08188 A65 1.24549 0.00081 0.00000 0.02974 0.03001 1.27550 A66 1.47184 -0.00043 0.00000 0.00698 0.00694 1.47878 A67 2.12065 0.00153 0.00000 -0.00799 -0.00913 2.11152 A68 2.12277 0.00086 0.00000 0.00136 0.00108 2.12385 A69 2.03502 -0.00286 0.00000 0.00101 0.00075 2.03577 A70 1.54635 -0.00301 0.00000 -0.02999 -0.03011 1.51624 D1 -2.16073 -0.00147 0.00000 -0.02549 -0.02524 -2.18597 D2 1.06032 0.00118 0.00000 0.06168 0.06164 1.12197 D3 -0.53821 -0.00127 0.00000 -0.00400 -0.00460 -0.54281 D4 -0.89808 -0.00060 0.00000 0.01653 0.01508 -0.88300 D5 3.10628 -0.00135 0.00000 -0.04757 -0.04816 3.05812 D6 -0.07422 -0.00288 0.00000 -0.08601 -0.08655 -0.16077 D7 -1.33107 -0.00345 0.00000 -0.07774 -0.07796 -1.40902 D8 0.04692 0.00153 0.00000 0.04324 0.04298 0.08990 D9 -3.13359 0.00000 0.00000 0.00481 0.00459 -3.12900 D10 1.89275 -0.00058 0.00000 0.01308 0.01318 1.90594 D11 -1.83977 0.00159 0.00000 0.03282 0.03306 -1.80671 D12 1.26291 0.00006 0.00000 -0.00561 -0.00533 1.25758 D13 0.00607 -0.00051 0.00000 0.00266 0.00326 0.00933 D14 -1.07589 0.00062 0.00000 -0.01695 -0.01678 -1.09267 D15 -1.55039 0.00013 0.00000 -0.01489 -0.01453 -1.56491 D16 -3.09245 0.00043 0.00000 -0.01388 -0.01370 -3.10616 D17 -0.90754 -0.00074 0.00000 -0.03626 -0.03571 -0.94325 D18 0.09802 0.00427 0.00000 0.06306 0.06290 0.16092 D19 -3.13763 -0.00032 0.00000 0.00374 0.00365 -3.13397 D20 -0.92091 0.00041 0.00000 0.02135 0.02117 -0.89974 D21 -1.39614 0.00238 0.00000 0.03117 0.03113 -1.36501 D22 -1.42912 0.00173 0.00000 0.03735 0.03740 -1.39172 D23 -3.08245 0.00275 0.00000 0.02461 0.02444 -3.05801 D24 -0.03491 -0.00184 0.00000 -0.03470 -0.03480 -0.06971 D25 2.18180 -0.00111 0.00000 -0.01709 -0.01728 2.16452 D26 1.70658 0.00086 0.00000 -0.00727 -0.00733 1.69925 D27 1.67359 0.00021 0.00000 -0.00109 -0.00105 1.67254 D28 0.99264 0.00371 0.00000 0.04333 0.04342 1.03606 D29 -2.24301 -0.00089 0.00000 -0.01599 -0.01583 -2.25883 D30 -0.02629 -0.00016 0.00000 0.00162 0.00169 -0.02460 D31 -0.50152 0.00181 0.00000 0.01145 0.01165 -0.48987 D32 -0.53451 0.00116 0.00000 0.01763 0.01792 -0.51658 D33 1.31709 0.00373 0.00000 0.05086 0.05042 1.36751 D34 -1.91856 -0.00086 0.00000 -0.00846 -0.00882 -1.92738 D35 0.29816 -0.00013 0.00000 0.00915 0.00870 0.30685 D36 -0.17707 0.00184 0.00000 0.01898 0.01865 -0.15842 D37 -0.21006 0.00118 0.00000 0.02516 0.02492 -0.18513 D38 2.44524 -0.00002 0.00000 -0.00299 -0.00312 2.44212 D39 1.40969 0.00057 0.00000 -0.00112 -0.00105 1.40864 D40 1.94426 0.00019 0.00000 -0.00265 -0.00217 1.94209 D41 -2.18076 0.00090 0.00000 0.00296 0.00293 -2.17783 D42 -1.60534 -0.00069 0.00000 -0.00902 -0.00926 -1.61460 D43 -2.64090 -0.00010 0.00000 -0.00715 -0.00719 -2.64809 D44 -2.10632 -0.00048 0.00000 -0.00868 -0.00832 -2.11463 D45 0.05184 0.00023 0.00000 -0.00308 -0.00322 0.04863 D46 -2.54808 -0.00063 0.00000 -0.00177 -0.00179 -2.54987 D47 2.69955 -0.00004 0.00000 0.00010 0.00028 2.69983 D48 -3.04906 -0.00041 0.00000 -0.00143 -0.00084 -3.04990 D49 -0.89090 0.00030 0.00000 0.00418 0.00426 -0.88664 D50 -1.07139 -0.00012 0.00000 0.02718 0.02727 -1.04412 D51 1.03790 0.00148 0.00000 0.01968 0.01929 1.05719 D52 -3.09693 0.00039 0.00000 0.00344 0.00335 -3.09357 D53 1.06604 0.00102 0.00000 0.02059 0.02071 1.08675 D54 1.53512 0.00113 0.00000 0.02184 0.02140 1.55652 D55 0.87527 0.00063 0.00000 0.00140 0.00104 0.87631 D56 0.05234 0.00024 0.00000 -0.00333 -0.00346 0.04888 D57 2.27987 -0.00030 0.00000 -0.01455 -0.01472 2.26515 D58 3.02135 0.00173 0.00000 0.01195 0.01157 3.03292 D59 2.19842 0.00134 0.00000 0.00722 0.00707 2.20550 D60 -1.85724 0.00080 0.00000 -0.00400 -0.00419 -1.86143 D61 2.42606 0.00092 0.00000 0.01383 0.01364 2.43970 D62 1.60313 0.00053 0.00000 0.00910 0.00915 1.61228 D63 -2.45253 -0.00001 0.00000 -0.00212 -0.00212 -2.45465 D64 -2.85298 0.00197 0.00000 0.01783 0.01772 -2.83526 D65 2.60728 0.00158 0.00000 0.01311 0.01323 2.62050 D66 -1.44838 0.00105 0.00000 0.00189 0.00196 -1.44642 D67 -0.96654 0.00069 0.00000 0.00674 0.00677 -0.95977 D68 0.39259 0.00003 0.00000 0.00012 0.00030 0.39289 D69 0.03715 -0.00048 0.00000 -0.00089 -0.00055 0.03660 D70 -1.76677 0.00078 0.00000 0.01796 0.01815 -1.74862 D71 1.33724 -0.00102 0.00000 -0.01750 -0.01744 1.31980 D72 0.36968 0.00005 0.00000 0.00048 0.00052 0.37020 D73 0.01424 -0.00046 0.00000 -0.00053 -0.00033 0.01391 D74 -1.78968 0.00080 0.00000 0.01833 0.01837 -1.77132 D75 1.31433 -0.00100 0.00000 -0.01714 -0.01723 1.29711 D76 -0.02699 -0.00004 0.00000 0.00181 0.00187 -0.02512 D77 -0.38243 -0.00055 0.00000 0.00080 0.00102 -0.38141 D78 -2.18635 0.00072 0.00000 0.01966 0.01972 -2.16663 D79 0.91766 -0.00109 0.00000 -0.01581 -0.01587 0.90179 D80 -1.01654 -0.00200 0.00000 -0.06731 -0.06731 -1.08385 D81 -1.37199 -0.00251 0.00000 -0.06832 -0.06816 -1.44014 D82 3.10728 -0.00125 0.00000 -0.04946 -0.04946 3.05782 D83 -0.07189 -0.00305 0.00000 -0.08493 -0.08505 -0.15695 D84 2.20106 0.00068 0.00000 0.02497 0.02491 2.22597 D85 1.84562 0.00016 0.00000 0.02396 0.02406 1.86968 D86 0.04170 0.00143 0.00000 0.04281 0.04276 0.08446 D87 -3.13747 -0.00038 0.00000 0.00735 0.00716 -3.13031 D88 -0.20369 0.00122 0.00000 0.02197 0.02175 -0.18194 D89 1.27247 0.00455 0.00000 0.06428 0.06389 1.33636 D90 -1.97726 -0.00083 0.00000 0.00052 0.00028 -1.97698 D91 -1.37794 0.00128 0.00000 0.02017 0.02041 -1.35753 D92 0.09821 0.00461 0.00000 0.06248 0.06255 0.16076 D93 3.13167 -0.00078 0.00000 -0.00128 -0.00106 3.13061 D94 1.72615 -0.00052 0.00000 -0.01519 -0.01504 1.71111 D95 -3.08088 0.00282 0.00000 0.02712 0.02710 -3.05378 D96 -0.04743 -0.00257 0.00000 -0.03664 -0.03651 -0.08394 D97 0.48341 -0.00005 0.00000 -0.00025 -0.00024 0.48317 D98 0.88346 -0.00137 0.00000 -0.00905 -0.00867 0.87479 D99 -1.07980 -0.00488 0.00000 -0.04313 -0.04270 -1.12250 D100 2.16475 0.00004 0.00000 0.01752 0.01777 2.18252 Item Value Threshold Converged? Maximum Force 0.009218 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.099574 0.001800 NO RMS Displacement 0.013907 0.001200 NO Predicted change in Energy=-8.668222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043835 2.254423 -0.155236 2 1 0 -0.545342 1.305724 -0.251565 3 1 0 -2.127087 2.248262 -0.190844 4 6 0 -0.331134 3.439211 -0.189811 5 1 0 -0.868417 4.382262 -0.168773 6 6 0 1.077344 3.447465 -0.158710 7 1 0 1.631377 2.528135 -0.256187 8 1 0 1.634911 4.374085 -0.178699 9 6 0 -0.699132 1.784433 1.963007 10 1 0 -1.291878 2.676640 2.062145 11 1 0 -1.216633 0.834576 1.970060 12 6 0 0.680221 1.852554 2.024672 13 1 0 1.261364 0.935922 2.001654 14 6 0 1.351772 3.090189 2.028955 15 1 0 0.808550 4.016317 2.132524 16 1 0 2.431787 3.151394 2.087209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076013 0.000000 3 H 1.083854 1.842276 0.000000 4 C 1.383062 2.145102 2.154949 0.000000 5 H 2.135101 3.094563 2.477639 1.085570 0.000000 6 C 2.433673 2.688640 3.421622 1.408846 2.158688 7 H 2.691072 2.496480 3.769436 2.164697 3.113583 8 H 3.416021 3.764791 4.321099 2.177027 2.503361 9 C 2.196966 2.270935 2.625503 2.740134 3.364797 10 H 2.270808 2.791054 2.440705 2.564342 2.839975 11 H 2.561778 2.368171 2.738055 3.497610 4.157155 12 C 2.808178 2.642401 3.598065 2.905900 3.689025 13 H 3.421193 2.911690 4.243923 3.688499 4.596083 14 C 3.347855 3.461810 4.211747 2.806584 3.380636 15 H 3.430663 3.855415 4.140293 2.650505 2.870907 16 H 4.232383 4.211847 5.175761 3.591851 4.182803 6 7 8 9 10 6 C 0.000000 7 H 1.077785 0.000000 8 H 1.081621 1.847579 0.000000 9 C 3.228502 3.302905 4.091571 0.000000 10 H 3.337601 3.733917 4.058176 1.075736 0.000000 11 H 4.076908 3.991927 5.027583 1.081705 1.845898 12 C 2.732874 2.561918 3.482010 1.382410 2.137685 13 H 3.317963 2.787453 4.088329 2.136588 3.090761 14 C 2.233570 2.369801 2.569493 2.432191 2.676007 15 H 2.376046 2.932178 2.480448 2.698731 2.492286 16 H 2.639379 2.553549 2.695241 3.418576 3.753892 11 12 13 14 15 11 H 0.000000 12 C 2.153443 0.000000 13 H 2.480270 1.085574 0.000000 14 C 3.418767 1.408098 2.156336 0.000000 15 H 3.775081 2.170247 3.116247 1.078670 0.000000 16 H 4.323464 2.181485 2.507095 1.083315 1.839848 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 1.366832 -0.925901 0.246179 2 1 0 0.971078 -1.105422 1.230534 3 1 0 1.891472 -1.745255 -0.231475 4 6 0 1.381200 0.347494 -0.293375 5 1 0 1.857175 0.510699 -1.255287 6 6 0 0.712018 1.416348 0.334793 7 1 0 0.299526 1.297246 1.323371 8 1 0 0.717191 2.410836 -0.090497 9 6 0 -0.713491 -1.418711 -0.259841 10 1 0 -0.291810 -1.345979 -1.246808 11 1 0 -0.732130 -2.394086 0.207471 12 6 0 -1.379561 -0.342162 0.295542 13 1 0 -1.866996 -0.455445 1.258894 14 6 0 -1.365465 0.923667 -0.321075 15 1 0 -0.961310 1.053796 -1.312667 16 1 0 -1.893390 1.769197 0.103127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5299676 3.7045334 2.3407634 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6177046871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.535371326 A.U. after 13 cycles Convg = 0.5113D-08 -V/T = 2.0098 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 0.002446738 -0.000731229 0.011292181 2 1 -0.000594104 -0.002482754 -0.015847843 3 1 -0.001501104 -0.001158305 -0.001222489 4 6 0.020221691 -0.002245512 -0.026161254 5 1 -0.000479105 0.002354141 0.002042800 6 6 -0.016052911 0.002209301 0.018951439 7 1 0.002150908 0.000266726 -0.013183769 8 1 0.002055336 0.001601917 -0.005349606 9 6 -0.001721273 0.000575256 -0.009810583 10 1 -0.003530011 -0.000376080 0.016118265 11 1 -0.002565548 -0.001605022 0.003871748 12 6 0.005056455 0.016354699 0.027000078 13 1 0.001856855 -0.001558224 -0.002039683 14 6 -0.008557734 -0.013787476 -0.020514542 15 1 -0.000402612 0.000743042 0.012627273 16 1 0.001616418 -0.000160481 0.002225986 ------------------------------------------------------------------- Cartesian Forces: Max 0.027000078 RMS 0.009811631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010599383 RMS 0.001825438 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 --- -0.01425 0.00178 0.00271 0.00387 0.00547 Eigenvalues --- 0.00622 0.00783 0.00820 0.00864 0.00885 Eigenvalues --- 0.00936 0.00948 0.00993 0.01085 0.01257 Eigenvalues --- 0.01316 0.01404 0.01701 0.02243 0.02823 Eigenvalues --- 0.03205 0.04256 0.04469 0.04600 0.05438 Eigenvalues --- 0.05924 0.06473 0.08726 0.12883 0.18301 Eigenvalues --- 0.24746 0.27399 0.28671 0.29522 0.31049 Eigenvalues --- 0.31914 0.32606 0.33494 0.37226 0.39024 Eigenvalues --- 0.39734 0.40082 Eigenvectors required to have negative eigenvalues: R18 R20 R23 R4 R9 1 0.35163 0.26681 0.22515 -0.21636 -0.19242 R6 R17 D92 D89 D28 1 -0.16243 0.14473 -0.14001 -0.13982 -0.13858 RFO step: Lambda0=2.134531705D-06 Lambda=-1.55988962D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.01412328 RMS(Int)= 0.00054635 Iteration 2 RMS(Cart)= 0.00031395 RMS(Int)= 0.00042451 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00042451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00032 0.00000 0.00329 0.00416 2.03753 R2 2.04819 0.00164 0.00000 0.00365 0.00393 2.05212 R3 2.61361 0.00231 0.00000 0.01171 0.01179 2.62540 R4 4.15166 -0.00027 0.00000 -0.04489 -0.04496 4.10670 R5 4.29120 0.00386 0.00000 0.07835 0.07832 4.36952 R6 4.84106 0.00186 0.00000 -0.00110 -0.00123 4.83983 R7 4.29144 0.00408 0.00000 0.07792 0.07806 4.36950 R8 4.99341 0.00390 0.00000 0.07651 0.07648 5.06990 R9 4.96148 0.00010 0.00000 -0.03519 -0.03541 4.92607 R10 2.05143 0.00232 0.00000 0.00393 0.00393 2.05536 R11 2.66233 -0.01060 0.00000 -0.03507 -0.03564 2.62670 R12 5.17810 0.00175 0.00000 0.00660 0.00644 5.18454 R13 4.84590 0.00648 0.00000 0.12308 0.12295 4.96885 R14 5.00873 -0.00073 0.00000 0.04787 0.04795 5.05668 R15 2.03672 0.00068 0.00000 0.00355 0.00397 2.04069 R16 2.04397 0.00118 0.00000 0.00325 0.00328 2.04725 R17 5.16438 -0.00165 0.00000 0.00658 0.00630 5.17068 R18 4.22084 -0.00098 0.00000 -0.03533 -0.03520 4.18563 R19 4.49008 0.00153 0.00000 0.04789 0.04822 4.53830 R20 4.98770 0.00047 0.00000 -0.01790 -0.01810 4.96960 R21 4.84132 0.00319 0.00000 0.09859 0.09852 4.93984 R22 4.47828 0.00145 0.00000 0.04568 0.04591 4.52418 R23 4.85564 0.00278 0.00000 0.01999 0.01982 4.87546 R24 2.03285 -0.00009 0.00000 0.00317 0.00393 2.03678 R25 2.04413 0.00172 0.00000 0.00402 0.00400 2.04813 R26 2.61238 0.00260 0.00000 0.01122 0.01057 2.62294 R27 2.05144 0.00235 0.00000 0.00392 0.00392 2.05535 R28 2.66092 -0.00992 0.00000 -0.02800 -0.02790 2.63301 R29 2.03839 0.00047 0.00000 0.00399 0.00438 2.04278 R30 2.04717 0.00134 0.00000 0.00340 0.00359 2.05076 A1 2.04324 -0.00079 0.00000 -0.01064 -0.01142 2.03182 A2 2.11100 -0.00055 0.00000 -0.00046 -0.00258 2.10842 A3 1.87754 0.00194 0.00000 0.05652 0.05632 1.93386 A4 1.17760 0.00216 0.00000 0.05581 0.05624 1.23384 A5 2.11656 0.00094 0.00000 -0.00250 -0.00332 2.11324 A6 1.49469 -0.00028 0.00000 0.00127 0.00157 1.49626 A7 1.52747 -0.00072 0.00000 0.00087 0.00102 1.52849 A8 2.12973 0.00045 0.00000 0.01827 0.01814 2.14787 A9 0.77501 -0.00040 0.00000 -0.00532 -0.00569 0.76931 A10 1.52608 -0.00204 0.00000 -0.05610 -0.05608 1.47000 A11 2.08134 -0.00023 0.00000 -0.00563 -0.00601 2.07533 A12 2.11722 0.00063 0.00000 0.00426 0.00393 2.12115 A13 1.96730 -0.00172 0.00000 -0.02717 -0.02743 1.93986 A14 2.08207 -0.00048 0.00000 -0.00159 -0.00175 2.08032 A15 2.02966 -0.00104 0.00000 -0.02261 -0.02279 2.00687 A16 1.62671 -0.00083 0.00000 -0.02194 -0.02156 1.60515 A17 1.57748 -0.00058 0.00000 -0.01191 -0.01187 1.56561 A18 1.69155 0.00079 0.00000 0.00623 0.00623 1.69778 A19 1.93576 0.00058 0.00000 -0.00412 -0.00457 1.93119 A20 1.04818 -0.00116 0.00000 -0.00830 -0.00864 1.03954 A21 0.99607 -0.00118 0.00000 -0.01711 -0.01738 0.97870 A22 2.10240 0.00111 0.00000 -0.00251 -0.00388 2.09852 A23 2.11761 -0.00042 0.00000 0.00129 0.00084 2.11845 A24 1.43936 0.00169 0.00000 0.00289 0.00286 1.44222 A25 1.71481 0.00059 0.00000 0.00545 0.00526 1.72007 A26 2.13077 0.00078 0.00000 0.00739 0.00727 2.13804 A27 2.05340 -0.00120 0.00000 -0.00990 -0.01118 2.04222 A28 1.92792 0.00109 0.00000 0.03754 0.03740 1.96532 A29 1.28438 0.00091 0.00000 0.03331 0.03363 1.31801 A30 2.20141 -0.00041 0.00000 0.02043 0.02035 2.22176 A31 1.44147 0.00100 0.00000 0.02708 0.02728 1.46875 A32 1.41749 0.00111 0.00000 0.02499 0.02506 1.44255 A33 0.86698 -0.00139 0.00000 -0.01009 -0.01045 0.85653 A34 0.83561 -0.00150 0.00000 -0.00414 -0.00420 0.83140 A35 0.74418 -0.00048 0.00000 -0.00111 -0.00126 0.74292 A36 1.76096 -0.00091 0.00000 -0.00165 -0.00191 1.75905 A37 0.75842 -0.00014 0.00000 -0.00052 -0.00086 0.75756 A38 0.86590 -0.00018 0.00000 -0.00218 -0.00266 0.86324 A39 1.87761 0.00172 0.00000 0.05683 0.05659 1.93420 A40 1.42392 0.00098 0.00000 0.02153 0.02181 1.44574 A41 0.82553 0.00080 0.00000 0.00440 0.00427 0.82980 A42 1.19114 0.00170 0.00000 0.05219 0.05262 1.24376 A43 1.47091 0.00016 0.00000 0.01698 0.01723 1.48814 A44 2.17799 -0.00054 0.00000 0.00206 0.00192 2.17990 A45 2.21388 0.00098 0.00000 0.02205 0.02206 2.23594 A46 1.44172 -0.00146 0.00000 -0.00390 -0.00394 1.43778 A47 2.05340 -0.00115 0.00000 -0.00964 -0.01121 2.04219 A48 2.09996 -0.00016 0.00000 -0.00247 -0.00408 2.09589 A49 2.11804 0.00097 0.00000 -0.00106 -0.00152 2.11651 A50 1.04714 -0.00105 0.00000 -0.00647 -0.00676 1.04038 A51 1.00017 -0.00152 0.00000 -0.01661 -0.01676 0.98342 A52 1.62611 -0.00051 0.00000 -0.01972 -0.01952 1.60659 A53 1.98855 -0.00102 0.00000 -0.02008 -0.02069 1.96787 A54 1.70935 -0.00104 0.00000 -0.00504 -0.00497 1.70438 A55 1.98018 -0.00018 0.00000 -0.01325 -0.01338 1.96681 A56 1.92168 -0.00118 0.00000 -0.01233 -0.01242 1.90925 A57 1.57583 -0.00040 0.00000 -0.01240 -0.01221 1.56362 A58 2.08472 0.00019 0.00000 -0.00293 -0.00313 2.08158 A59 2.11684 -0.00019 0.00000 0.00275 0.00240 2.11924 A60 2.07934 -0.00011 0.00000 -0.00268 -0.00302 2.07632 A61 0.76269 -0.00032 0.00000 -0.00617 -0.00638 0.75631 A62 1.93439 0.00123 0.00000 0.03884 0.03881 1.97321 A63 1.51840 0.00029 0.00000 0.00459 0.00467 1.52307 A64 2.08188 0.00220 0.00000 0.02223 0.02226 2.10414 A65 1.27550 0.00054 0.00000 0.03864 0.03904 1.31455 A66 1.47878 -0.00003 0.00000 0.00743 0.00740 1.48618 A67 2.11152 0.00188 0.00000 -0.00393 -0.00592 2.10560 A68 2.12385 0.00031 0.00000 -0.00033 -0.00093 2.12292 A69 2.03577 -0.00283 0.00000 -0.00794 -0.00845 2.02731 A70 1.51624 -0.00293 0.00000 -0.04494 -0.04501 1.47123 D1 -2.18597 -0.00122 0.00000 -0.03020 -0.03035 -2.21632 D2 1.12197 0.00136 0.00000 0.06069 0.06003 1.18200 D3 -0.54281 -0.00080 0.00000 -0.00222 -0.00278 -0.54559 D4 -0.88300 -0.00028 0.00000 0.01290 0.01151 -0.87149 D5 3.05812 -0.00133 0.00000 -0.04721 -0.04747 3.01065 D6 -0.16077 -0.00269 0.00000 -0.09212 -0.09235 -0.25312 D7 -1.40902 -0.00338 0.00000 -0.08422 -0.08397 -1.49299 D8 0.08990 0.00153 0.00000 0.04829 0.04791 0.13780 D9 -3.12900 0.00017 0.00000 0.00338 0.00303 -3.12596 D10 1.90594 -0.00052 0.00000 0.01127 0.01141 1.91735 D11 -1.80671 0.00138 0.00000 0.03361 0.03374 -1.77297 D12 1.25758 0.00002 0.00000 -0.01130 -0.01114 1.24645 D13 0.00933 -0.00066 0.00000 -0.00340 -0.00276 0.00657 D14 -1.09267 0.00068 0.00000 -0.01637 -0.01643 -1.10910 D15 -1.56491 0.00009 0.00000 -0.01758 -0.01724 -1.58216 D16 -3.10616 0.00036 0.00000 -0.01427 -0.01432 -3.12048 D17 -0.94325 -0.00043 0.00000 -0.03598 -0.03543 -0.97868 D18 0.16092 0.00385 0.00000 0.08240 0.08231 0.24322 D19 -3.13397 -0.00027 0.00000 -0.00504 -0.00500 -3.13897 D20 -0.89974 0.00023 0.00000 0.02202 0.02191 -0.87782 D21 -1.36501 0.00210 0.00000 0.03310 0.03307 -1.33194 D22 -1.39172 0.00152 0.00000 0.03592 0.03605 -1.35567 D23 -3.05801 0.00251 0.00000 0.03730 0.03713 -3.02088 D24 -0.06971 -0.00162 0.00000 -0.05015 -0.05018 -0.11989 D25 2.16452 -0.00111 0.00000 -0.02308 -0.02327 2.14126 D26 1.69925 0.00075 0.00000 -0.01200 -0.01211 1.68714 D27 1.67254 0.00017 0.00000 -0.00918 -0.00913 1.66341 D28 1.03606 0.00348 0.00000 0.06207 0.06214 1.09820 D29 -2.25883 -0.00065 0.00000 -0.02537 -0.02516 -2.28400 D30 -0.02460 -0.00014 0.00000 0.00169 0.00175 -0.02285 D31 -0.48987 0.00172 0.00000 0.01277 0.01291 -0.47696 D32 -0.51658 0.00115 0.00000 0.01559 0.01589 -0.50069 D33 1.36751 0.00344 0.00000 0.06910 0.06863 1.43614 D34 -1.92738 -0.00068 0.00000 -0.01834 -0.01868 -1.94606 D35 0.30685 -0.00017 0.00000 0.00872 0.00823 0.31509 D36 -0.15842 0.00169 0.00000 0.01980 0.01940 -0.13902 D37 -0.18513 0.00111 0.00000 0.02262 0.02238 -0.16276 D38 2.44212 0.00005 0.00000 -0.00031 -0.00048 2.44164 D39 1.40864 0.00050 0.00000 0.00114 0.00116 1.40980 D40 1.94209 0.00041 0.00000 0.00300 0.00351 1.94560 D41 -2.17783 0.00082 0.00000 0.00611 0.00613 -2.17170 D42 -1.61460 -0.00053 0.00000 -0.00986 -0.01017 -1.62477 D43 -2.64809 -0.00009 0.00000 -0.00842 -0.00853 -2.65661 D44 -2.11463 -0.00018 0.00000 -0.00656 -0.00617 -2.12081 D45 0.04863 0.00023 0.00000 -0.00344 -0.00355 0.04507 D46 -2.54987 -0.00074 0.00000 -0.00515 -0.00514 -2.55501 D47 2.69983 -0.00029 0.00000 -0.00370 -0.00350 2.69633 D48 -3.04990 -0.00038 0.00000 -0.00184 -0.00115 -3.05105 D49 -0.88664 0.00003 0.00000 0.00127 0.00147 -0.88517 D50 -1.04412 0.00003 0.00000 0.02668 0.02687 -1.01725 D51 1.05719 0.00105 0.00000 0.02782 0.02713 1.08432 D52 -3.09357 0.00004 0.00000 0.00821 0.00803 -3.08554 D53 1.08675 0.00052 0.00000 0.02469 0.02461 1.11136 D54 1.55652 0.00061 0.00000 0.02606 0.02543 1.58195 D55 0.87631 0.00080 0.00000 0.00291 0.00257 0.87888 D56 0.04888 0.00023 0.00000 -0.00358 -0.00368 0.04521 D57 2.26515 -0.00030 0.00000 -0.01700 -0.01707 2.24808 D58 3.03292 0.00145 0.00000 0.01350 0.01295 3.04587 D59 2.20550 0.00089 0.00000 0.00701 0.00670 2.21220 D60 -1.86143 0.00035 0.00000 -0.00641 -0.00669 -1.86812 D61 2.43970 0.00106 0.00000 0.01450 0.01428 2.45398 D62 1.61228 0.00050 0.00000 0.00801 0.00803 1.62031 D63 -2.45465 -0.00003 0.00000 -0.00541 -0.00536 -2.46001 D64 -2.83526 0.00178 0.00000 0.02010 0.01994 -2.81532 D65 2.62050 0.00121 0.00000 0.01362 0.01369 2.63419 D66 -1.44642 0.00068 0.00000 0.00020 0.00030 -1.44612 D67 -0.95977 0.00041 0.00000 0.01411 0.01410 -0.94567 D68 0.39289 -0.00008 0.00000 0.00106 0.00116 0.39406 D69 0.03660 -0.00034 0.00000 -0.00190 -0.00143 0.03517 D70 -1.74862 0.00084 0.00000 0.02318 0.02332 -1.72530 D71 1.31980 -0.00086 0.00000 -0.02262 -0.02263 1.29717 D72 0.37020 -0.00015 0.00000 0.00012 0.00003 0.37023 D73 0.01391 -0.00042 0.00000 -0.00283 -0.00257 0.01134 D74 -1.77132 0.00077 0.00000 0.02224 0.02219 -1.74913 D75 1.29711 -0.00094 0.00000 -0.02356 -0.02376 1.27334 D76 -0.02512 -0.00002 0.00000 0.00218 0.00221 -0.02291 D77 -0.38141 -0.00029 0.00000 -0.00078 -0.00039 -0.38180 D78 -2.16663 0.00090 0.00000 0.02430 0.02436 -2.14227 D79 0.90179 -0.00081 0.00000 -0.02150 -0.02158 0.88020 D80 -1.08385 -0.00202 0.00000 -0.06821 -0.06818 -1.15203 D81 -1.44014 -0.00229 0.00000 -0.07116 -0.07077 -1.51092 D82 3.05782 -0.00110 0.00000 -0.04608 -0.04602 3.01180 D83 -0.15695 -0.00281 0.00000 -0.09189 -0.09197 -0.24891 D84 2.22597 0.00050 0.00000 0.02599 0.02586 2.25183 D85 1.86968 0.00023 0.00000 0.02304 0.02326 1.89294 D86 0.08446 0.00142 0.00000 0.04812 0.04802 0.13248 D87 -3.13031 -0.00029 0.00000 0.00231 0.00207 -3.12824 D88 -0.18194 0.00111 0.00000 0.02172 0.02129 -0.16064 D89 1.33636 0.00406 0.00000 0.08186 0.08144 1.41780 D90 -1.97698 -0.00075 0.00000 -0.00519 -0.00553 -1.98251 D91 -1.35753 0.00131 0.00000 0.02486 0.02498 -1.33256 D92 0.16076 0.00425 0.00000 0.08500 0.08513 0.24589 D93 3.13061 -0.00056 0.00000 -0.00205 -0.00185 3.12876 D94 1.71111 -0.00038 0.00000 -0.02081 -0.02084 1.69027 D95 -3.05378 0.00257 0.00000 0.03933 0.03931 -3.01447 D96 -0.08394 -0.00225 0.00000 -0.04772 -0.04766 -0.13160 D97 0.48317 -0.00014 0.00000 -0.00312 -0.00293 0.48024 D98 0.87479 -0.00196 0.00000 -0.01536 -0.01471 0.86008 D99 -1.12250 -0.00470 0.00000 -0.06172 -0.06133 -1.18383 D100 2.18252 -0.00039 0.00000 0.02041 0.02037 2.20289 Item Value Threshold Converged? Maximum Force 0.010599 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.096942 0.001800 NO RMS Displacement 0.014179 0.001200 NO Predicted change in Energy=-7.759381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027298 2.246185 -0.141178 2 1 0 -0.535989 1.298351 -0.292076 3 1 0 -2.112063 2.241431 -0.191346 4 6 0 -0.311840 3.435666 -0.199601 5 1 0 -0.854392 4.377742 -0.166227 6 6 0 1.077333 3.451371 -0.154686 7 1 0 1.636417 2.538740 -0.298520 8 1 0 1.632645 4.380570 -0.198015 9 6 0 -0.710743 1.791525 1.960191 10 1 0 -1.305832 2.677004 2.113444 11 1 0 -1.228114 0.839617 1.989695 12 6 0 0.673431 1.861799 2.035508 13 1 0 1.255146 0.943458 2.000422 14 6 0 1.340972 3.084618 2.013713 15 1 0 0.801934 4.009350 2.164868 16 1 0 2.422258 3.144164 2.084209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078214 0.000000 3 H 1.085935 1.839445 0.000000 4 C 1.389301 2.151025 2.160340 0.000000 5 H 2.138705 3.098365 2.479151 1.087650 0.000000 6 C 2.425310 2.693915 3.411385 1.389988 2.142396 7 H 2.684348 2.501590 3.761779 2.147083 3.098961 8 H 3.410884 3.769866 4.312633 2.161913 2.487242 9 C 2.173172 2.312242 2.606766 2.743543 3.351240 10 H 2.312251 2.877476 2.480281 2.629404 2.879793 11 H 2.561129 2.428158 2.739232 3.517392 4.160048 12 C 2.788941 2.682874 3.586360 2.905775 3.675846 13 H 3.390148 2.930812 4.222166 3.675139 4.575896 14 C 3.309869 3.468486 4.182906 2.784561 3.353197 15 H 3.431135 3.895654 4.143509 2.675877 2.883250 16 H 4.202161 4.219594 5.152975 3.574361 4.162045 6 7 8 9 10 6 C 0.000000 7 H 1.079888 0.000000 8 H 1.083356 1.844574 0.000000 9 C 3.228779 3.342045 4.105177 0.000000 10 H 3.379872 3.807035 4.108483 1.077817 0.000000 11 H 4.090809 4.040852 5.050581 1.083823 1.843189 12 C 2.736206 2.614053 3.500417 1.388002 2.141988 13 H 3.311455 2.824080 4.097483 2.141391 3.094602 14 C 2.214942 2.394095 2.579982 2.425797 2.679863 15 H 2.401566 2.987865 2.532015 2.692366 2.494086 16 H 2.629801 2.580985 2.713068 3.414778 3.757359 11 12 13 14 15 11 H 0.000000 12 C 2.159359 0.000000 13 H 2.485454 1.087646 0.000000 14 C 3.411864 1.393331 2.142921 0.000000 15 H 3.768155 2.155278 3.103569 1.080990 0.000000 16 H 4.317996 2.169154 2.492443 1.085217 1.838615 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 1.275321 -1.018899 0.245534 2 1 0 0.927020 -1.160723 1.256038 3 1 0 1.746551 -1.875204 -0.227688 4 6 0 1.400533 0.256292 -0.291465 5 1 0 1.869367 0.372710 -1.265952 6 6 0 0.816734 1.361605 0.316422 7 1 0 0.446073 1.293133 1.328391 8 1 0 0.913962 2.354541 -0.105815 9 6 0 -0.810237 -1.367977 -0.255732 10 1 0 -0.441669 -1.345522 -1.268325 11 1 0 -0.917301 -2.341906 0.207594 12 6 0 -1.402039 -0.239454 0.294498 13 1 0 -1.877746 -0.310575 1.270007 14 6 0 -1.279640 1.011420 -0.306921 15 1 0 -0.919625 1.101747 -1.322190 16 1 0 -1.750665 1.893872 0.113922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394187 3.7329019 2.3530123 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9998778956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542880975 A.U. after 13 cycles Convg = 0.5488D-08 -V/T = 2.0097 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 0.001764280 -0.002104330 0.012910090 2 1 -0.000474447 -0.001320905 -0.013273018 3 1 -0.000198067 -0.000730047 -0.001060234 4 6 0.004669659 -0.001484601 -0.022285042 5 1 -0.000310111 0.001132300 0.002079849 6 6 -0.002059430 0.001215399 0.013912645 7 1 0.001822373 0.000849164 -0.010217083 8 1 0.001437012 0.000942271 -0.003783743 9 6 -0.002707295 0.001570925 -0.012062057 10 1 -0.002567202 -0.000543948 0.013393941 11 1 -0.001458019 -0.000682643 0.003183885 12 6 0.001401580 0.005873807 0.022648461 13 1 0.000680400 -0.000881371 -0.002122405 14 6 -0.003080712 -0.003771237 -0.014391466 15 1 0.000487639 0.000167443 0.009595911 16 1 0.000592339 -0.000232227 0.001470267 ------------------------------------------------------------------- Cartesian Forces: Max 0.022648461 RMS 0.007130591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004798812 RMS 0.001075653 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 --- -0.01426 0.00192 0.00256 0.00399 0.00549 Eigenvalues --- 0.00615 0.00782 0.00815 0.00830 0.00870 Eigenvalues --- 0.00915 0.00942 0.00991 0.01078 0.01259 Eigenvalues --- 0.01297 0.01400 0.01688 0.02235 0.02821 Eigenvalues --- 0.03198 0.04237 0.04426 0.04579 0.05416 Eigenvalues --- 0.05898 0.06420 0.08673 0.12891 0.18744 Eigenvalues --- 0.24612 0.27245 0.28563 0.29413 0.30981 Eigenvalues --- 0.31817 0.32525 0.33403 0.37155 0.38998 Eigenvalues --- 0.39732 0.40063 Eigenvectors required to have negative eigenvalues: R18 R20 R23 R4 R9 1 0.34800 0.26511 0.22519 -0.22191 -0.19682 R6 R17 D28 D19 D92 1 -0.16434 0.14612 -0.13304 0.13296 -0.13282 RFO step: Lambda0=2.918150166D-05 Lambda=-1.19013277D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.01334792 RMS(Int)= 0.00056926 Iteration 2 RMS(Cart)= 0.00033272 RMS(Int)= 0.00044183 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00044183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03753 0.00027 0.00000 0.00400 0.00478 2.04231 R2 2.05212 0.00073 0.00000 0.00219 0.00244 2.05456 R3 2.62540 0.00135 0.00000 0.00455 0.00455 2.62995 R4 4.10670 -0.00091 0.00000 -0.04545 -0.04548 4.06122 R5 4.36952 0.00281 0.00000 0.07499 0.07489 4.44441 R6 4.83983 0.00076 0.00000 -0.00461 -0.00472 4.83511 R7 4.36950 0.00288 0.00000 0.07413 0.07424 4.44374 R8 5.06990 0.00345 0.00000 0.07560 0.07570 5.14560 R9 4.92607 -0.00062 0.00000 -0.03438 -0.03460 4.89148 R10 2.05536 0.00120 0.00000 0.00185 0.00185 2.05721 R11 2.62670 -0.00098 0.00000 0.01796 0.01750 2.64420 R12 5.18454 0.00108 0.00000 0.00320 0.00310 5.18765 R13 4.96885 0.00480 0.00000 0.11597 0.11600 5.08486 R14 5.05668 0.00153 0.00000 0.05688 0.05706 5.11373 R15 2.04069 0.00012 0.00000 0.00324 0.00380 2.04449 R16 2.04725 0.00088 0.00000 0.00291 0.00301 2.05025 R17 5.17068 0.00026 0.00000 0.00495 0.00480 5.17548 R18 4.18563 -0.00097 0.00000 -0.06273 -0.06281 4.12283 R19 4.53830 0.00137 0.00000 0.02916 0.02918 4.56748 R20 4.96960 -0.00027 0.00000 -0.04094 -0.04112 4.92848 R21 4.93984 0.00348 0.00000 0.10512 0.10517 5.04502 R22 4.52418 0.00134 0.00000 0.03663 0.03657 4.56075 R23 4.87546 0.00141 0.00000 -0.00475 -0.00495 4.87051 R24 2.03678 0.00019 0.00000 0.00425 0.00497 2.04175 R25 2.04813 0.00100 0.00000 0.00310 0.00309 2.05122 R26 2.62294 0.00216 0.00000 0.00508 0.00434 2.62729 R27 2.05535 0.00118 0.00000 0.00197 0.00197 2.05733 R28 2.63301 -0.00269 0.00000 0.00423 0.00433 2.63734 R29 2.04278 0.00029 0.00000 0.00302 0.00352 2.04629 R30 2.05076 0.00080 0.00000 0.00236 0.00258 2.05335 A1 2.03182 -0.00051 0.00000 -0.01077 -0.01158 2.02024 A2 2.10842 -0.00027 0.00000 -0.00444 -0.00660 2.10182 A3 1.93386 0.00169 0.00000 0.05470 0.05457 1.98844 A4 1.23384 0.00175 0.00000 0.05538 0.05581 1.28964 A5 2.11324 0.00019 0.00000 -0.00599 -0.00683 2.10640 A6 1.49626 -0.00011 0.00000 0.00371 0.00395 1.50021 A7 1.52849 -0.00030 0.00000 0.00258 0.00270 1.53119 A8 2.14787 0.00061 0.00000 0.01912 0.01911 2.16698 A9 0.76931 -0.00021 0.00000 -0.00548 -0.00585 0.76346 A10 1.47000 -0.00162 0.00000 -0.05266 -0.05273 1.41727 A11 2.07533 -0.00010 0.00000 -0.00059 -0.00093 2.07440 A12 2.12115 0.00017 0.00000 -0.00230 -0.00289 2.11827 A13 1.93986 -0.00096 0.00000 -0.02110 -0.02146 1.91840 A14 2.08032 -0.00021 0.00000 -0.00248 -0.00269 2.07763 A15 2.00687 -0.00068 0.00000 -0.01963 -0.01978 1.98709 A16 1.60515 -0.00056 0.00000 -0.01808 -0.01774 1.58741 A17 1.56561 -0.00026 0.00000 -0.01322 -0.01305 1.55257 A18 1.69778 0.00029 0.00000 -0.00247 -0.00255 1.69524 A19 1.93119 0.00001 0.00000 -0.01353 -0.01393 1.91726 A20 1.03954 -0.00032 0.00000 -0.00271 -0.00308 1.03646 A21 0.97870 -0.00037 0.00000 -0.01076 -0.01102 0.96768 A22 2.09852 0.00014 0.00000 -0.00708 -0.00867 2.08985 A23 2.11845 0.00004 0.00000 -0.00302 -0.00359 2.11485 A24 1.44222 0.00029 0.00000 0.00012 0.00014 1.44236 A25 1.72007 0.00008 0.00000 0.00586 0.00568 1.72575 A26 2.13804 0.00026 0.00000 0.00960 0.00948 2.14752 A27 2.04222 -0.00072 0.00000 -0.00934 -0.01110 2.03112 A28 1.96532 0.00109 0.00000 0.04738 0.04730 2.01262 A29 1.31801 0.00094 0.00000 0.03982 0.04019 1.35820 A30 2.22176 0.00034 0.00000 0.02803 0.02795 2.24971 A31 1.46875 0.00087 0.00000 0.02514 0.02534 1.49409 A32 1.44255 0.00072 0.00000 0.02707 0.02722 1.46977 A33 0.85653 -0.00057 0.00000 -0.00255 -0.00292 0.85360 A34 0.83140 -0.00036 0.00000 0.00231 0.00216 0.83356 A35 0.74292 -0.00008 0.00000 0.00192 0.00168 0.74460 A36 1.75905 -0.00025 0.00000 0.00231 0.00212 1.76117 A37 0.75756 -0.00001 0.00000 -0.00138 -0.00172 0.75584 A38 0.86324 -0.00005 0.00000 -0.00417 -0.00467 0.85857 A39 1.93420 0.00168 0.00000 0.05515 0.05492 1.98912 A40 1.44574 0.00070 0.00000 0.02121 0.02148 1.46722 A41 0.82980 0.00038 0.00000 0.00211 0.00194 0.83174 A42 1.24376 0.00155 0.00000 0.05243 0.05280 1.29656 A43 1.48814 0.00032 0.00000 0.01653 0.01677 1.50491 A44 2.17990 -0.00002 0.00000 0.00563 0.00555 2.18545 A45 2.23594 0.00074 0.00000 0.01936 0.01932 2.25526 A46 1.43778 -0.00045 0.00000 0.00264 0.00268 1.44047 A47 2.04219 -0.00075 0.00000 -0.01167 -0.01316 2.02902 A48 2.09589 -0.00009 0.00000 -0.00340 -0.00513 2.09075 A49 2.11651 0.00026 0.00000 -0.00568 -0.00621 2.11031 A50 1.04038 -0.00012 0.00000 -0.00354 -0.00388 1.03649 A51 0.98342 -0.00034 0.00000 -0.01268 -0.01297 0.97045 A52 1.60659 -0.00042 0.00000 -0.01824 -0.01809 1.58851 A53 1.96787 -0.00063 0.00000 -0.02733 -0.02779 1.94007 A54 1.70438 -0.00014 0.00000 -0.00006 -0.00006 1.70432 A55 1.96681 -0.00042 0.00000 -0.01744 -0.01756 1.94925 A56 1.90925 -0.00036 0.00000 -0.00842 -0.00872 1.90054 A57 1.56362 -0.00036 0.00000 -0.01560 -0.01533 1.54828 A58 2.08158 -0.00003 0.00000 -0.00228 -0.00252 2.07906 A59 2.11924 0.00009 0.00000 0.00089 0.00043 2.11968 A60 2.07632 -0.00020 0.00000 -0.00410 -0.00465 2.07167 A61 0.75631 -0.00022 0.00000 -0.00296 -0.00329 0.75302 A62 1.97321 0.00104 0.00000 0.04305 0.04291 2.01611 A63 1.52307 0.00008 0.00000 0.00481 0.00505 1.52812 A64 2.10414 0.00127 0.00000 0.02630 0.02628 2.13041 A65 1.31455 0.00093 0.00000 0.03960 0.03989 1.35444 A66 1.48618 -0.00007 0.00000 0.01034 0.01041 1.49659 A67 2.10560 0.00022 0.00000 -0.00574 -0.00762 2.09798 A68 2.12292 0.00010 0.00000 -0.00690 -0.00771 2.11522 A69 2.02731 -0.00096 0.00000 -0.00736 -0.00835 2.01897 A70 1.47123 -0.00142 0.00000 -0.04336 -0.04345 1.42777 D1 -2.21632 -0.00105 0.00000 -0.02895 -0.02908 -2.24540 D2 1.18200 0.00146 0.00000 0.06176 0.06111 1.24311 D3 -0.54559 -0.00049 0.00000 0.00023 -0.00027 -0.54586 D4 -0.87149 -0.00014 0.00000 0.01196 0.01075 -0.86074 D5 3.01065 -0.00136 0.00000 -0.04677 -0.04670 2.96395 D6 -0.25312 -0.00275 0.00000 -0.09811 -0.09807 -0.35119 D7 -1.49299 -0.00235 0.00000 -0.07725 -0.07701 -1.57000 D8 0.13780 0.00137 0.00000 0.04888 0.04864 0.18645 D9 -3.12596 -0.00002 0.00000 -0.00247 -0.00273 -3.12869 D10 1.91735 0.00038 0.00000 0.01839 0.01834 1.93569 D11 -1.77297 0.00112 0.00000 0.03386 0.03418 -1.73879 D12 1.24645 -0.00028 0.00000 -0.01749 -0.01719 1.22925 D13 0.00657 0.00012 0.00000 0.00337 0.00387 0.01045 D14 -1.10910 -0.00051 0.00000 -0.02552 -0.02560 -1.13469 D15 -1.58216 -0.00047 0.00000 -0.02455 -0.02420 -1.60636 D16 -3.12048 -0.00029 0.00000 -0.01723 -0.01725 -3.13773 D17 -0.97868 -0.00093 0.00000 -0.03989 -0.03925 -1.01792 D18 0.24322 0.00273 0.00000 0.08989 0.08972 0.33294 D19 -3.13897 -0.00001 0.00000 -0.00727 -0.00718 3.13703 D20 -0.87782 0.00062 0.00000 0.02595 0.02579 -0.85203 D21 -1.33194 0.00133 0.00000 0.03088 0.03088 -1.30106 D22 -1.35567 0.00124 0.00000 0.03581 0.03598 -1.31968 D23 -3.02088 0.00134 0.00000 0.03853 0.03837 -2.98251 D24 -0.11989 -0.00140 0.00000 -0.05863 -0.05853 -0.17843 D25 2.14126 -0.00077 0.00000 -0.02541 -0.02556 2.11570 D26 1.68714 -0.00006 0.00000 -0.02048 -0.02047 1.66667 D27 1.66341 -0.00015 0.00000 -0.01555 -0.01536 1.64805 D28 1.09820 0.00209 0.00000 0.06650 0.06650 1.16470 D29 -2.28400 -0.00065 0.00000 -0.03065 -0.03040 -2.31440 D30 -0.02285 -0.00001 0.00000 0.00257 0.00257 -0.02027 D31 -0.47696 0.00069 0.00000 0.00750 0.00766 -0.46930 D32 -0.50069 0.00060 0.00000 0.01243 0.01277 -0.48792 D33 1.43614 0.00216 0.00000 0.07186 0.07127 1.50740 D34 -1.94606 -0.00058 0.00000 -0.02530 -0.02564 -1.97170 D35 0.31509 0.00005 0.00000 0.00792 0.00734 0.32243 D36 -0.13902 0.00075 0.00000 0.01285 0.01242 -0.12660 D37 -0.16276 0.00066 0.00000 0.01778 0.01753 -0.14522 D38 2.44164 0.00006 0.00000 0.00533 0.00511 2.44675 D39 1.40980 0.00022 0.00000 0.00594 0.00588 1.41568 D40 1.94560 0.00017 0.00000 0.00771 0.00814 1.95374 D41 -2.17170 0.00040 0.00000 0.00960 0.00959 -2.16211 D42 -1.62477 -0.00035 0.00000 -0.00940 -0.00959 -1.63436 D43 -2.65661 -0.00018 0.00000 -0.00879 -0.00883 -2.66544 D44 -2.12081 -0.00024 0.00000 -0.00701 -0.00656 -2.12737 D45 0.04507 0.00000 0.00000 -0.00513 -0.00512 0.03996 D46 -2.55501 0.00002 0.00000 0.00062 0.00059 -2.55442 D47 2.69633 0.00018 0.00000 0.00123 0.00135 2.69768 D48 -3.05105 0.00013 0.00000 0.00300 0.00362 -3.04743 D49 -0.88517 0.00036 0.00000 0.00489 0.00506 -0.88011 D50 -1.01725 0.00056 0.00000 0.02839 0.02852 -0.98873 D51 1.08432 0.00057 0.00000 0.01709 0.01680 1.10112 D52 -3.08554 0.00012 0.00000 0.00572 0.00570 -3.07985 D53 1.11136 0.00067 0.00000 0.01956 0.01969 1.13105 D54 1.58195 0.00062 0.00000 0.01823 0.01785 1.59980 D55 0.87888 -0.00002 0.00000 -0.00273 -0.00303 0.87585 D56 0.04521 0.00000 0.00000 -0.00513 -0.00512 0.04009 D57 2.24808 -0.00033 0.00000 -0.01611 -0.01621 2.23187 D58 3.04587 0.00040 0.00000 0.00353 0.00292 3.04879 D59 2.21220 0.00042 0.00000 0.00113 0.00083 2.21303 D60 -1.86812 0.00009 0.00000 -0.00984 -0.01026 -1.87838 D61 2.45398 0.00025 0.00000 0.01104 0.01095 2.46493 D62 1.62031 0.00027 0.00000 0.00864 0.00886 1.62917 D63 -2.46001 -0.00006 0.00000 -0.00234 -0.00223 -2.46224 D64 -2.81532 0.00061 0.00000 0.01408 0.01391 -2.80141 D65 2.63419 0.00063 0.00000 0.01168 0.01182 2.64601 D66 -1.44612 0.00030 0.00000 0.00071 0.00073 -1.44539 D67 -0.94567 0.00038 0.00000 0.02052 0.02078 -0.92489 D68 0.39406 0.00002 0.00000 0.00149 0.00155 0.39561 D69 0.03517 -0.00002 0.00000 -0.00125 -0.00082 0.03434 D70 -1.72530 0.00067 0.00000 0.02449 0.02469 -1.70061 D71 1.29717 -0.00078 0.00000 -0.02964 -0.02951 1.26766 D72 0.37023 -0.00001 0.00000 0.00167 0.00154 0.37177 D73 0.01134 -0.00005 0.00000 -0.00107 -0.00083 0.01051 D74 -1.74913 0.00064 0.00000 0.02467 0.02469 -1.72444 D75 1.27334 -0.00081 0.00000 -0.02947 -0.02951 1.24383 D76 -0.02291 0.00001 0.00000 0.00246 0.00248 -0.02043 D77 -0.38180 -0.00003 0.00000 -0.00027 0.00010 -0.38170 D78 -2.14227 0.00066 0.00000 0.02546 0.02562 -2.11665 D79 0.88020 -0.00079 0.00000 -0.02867 -0.02858 0.85162 D80 -1.15203 -0.00200 0.00000 -0.06917 -0.06915 -1.22118 D81 -1.51092 -0.00205 0.00000 -0.07191 -0.07152 -1.58244 D82 3.01180 -0.00136 0.00000 -0.04617 -0.04601 2.96579 D83 -0.24891 -0.00280 0.00000 -0.10030 -0.10021 -0.34912 D84 2.25183 0.00070 0.00000 0.02592 0.02569 2.27752 D85 1.89294 0.00065 0.00000 0.02319 0.02332 1.91626 D86 0.13248 0.00135 0.00000 0.04892 0.04883 0.18131 D87 -3.12824 -0.00010 0.00000 -0.00521 -0.00537 -3.13360 D88 -0.16064 0.00039 0.00000 0.01641 0.01589 -0.14476 D89 1.41780 0.00249 0.00000 0.08040 0.07985 1.49765 D90 -1.98251 -0.00059 0.00000 -0.01350 -0.01371 -1.99622 D91 -1.33256 0.00073 0.00000 0.02528 0.02532 -1.30724 D92 0.24589 0.00283 0.00000 0.08927 0.08928 0.33517 D93 3.12876 -0.00025 0.00000 -0.00464 -0.00428 3.12448 D94 1.69027 -0.00070 0.00000 -0.02857 -0.02852 1.66174 D95 -3.01447 0.00140 0.00000 0.03542 0.03544 -2.97903 D96 -0.13160 -0.00168 0.00000 -0.05849 -0.05812 -0.18972 D97 0.48024 0.00035 0.00000 0.00772 0.00809 0.48834 D98 0.86008 -0.00026 0.00000 -0.00329 -0.00271 0.85737 D99 -1.18383 -0.00223 0.00000 -0.05485 -0.05433 -1.23815 D100 2.20289 0.00054 0.00000 0.03407 0.03421 2.23710 Item Value Threshold Converged? Maximum Force 0.004799 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.096647 0.001800 NO RMS Displacement 0.013362 0.001200 NO Predicted change in Energy=-5.851652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016969 2.237694 -0.126786 2 1 0 -0.529855 1.295356 -0.333484 3 1 0 -2.102294 2.232468 -0.190875 4 6 0 -0.306321 3.431442 -0.209291 5 1 0 -0.852194 4.372141 -0.162148 6 6 0 1.091229 3.453124 -0.143849 7 1 0 1.651655 2.548074 -0.336998 8 1 0 1.642257 4.385182 -0.212717 9 6 0 -0.723480 1.796227 1.955909 10 1 0 -1.320533 2.672210 2.164587 11 1 0 -1.237667 0.841595 2.006002 12 6 0 0.662028 1.866848 2.047099 13 1 0 1.243722 0.947871 1.998528 14 6 0 1.333923 3.088914 1.993508 15 1 0 0.802620 4.011792 2.189929 16 1 0 2.415744 3.140652 2.080986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080743 0.000000 3 H 1.087228 1.836050 0.000000 4 C 1.391712 2.151337 2.159490 0.000000 5 H 2.141090 3.098365 2.478260 1.088631 0.000000 6 C 2.433528 2.705520 3.419181 1.399249 2.149842 7 H 2.694825 2.515612 3.770026 2.151817 3.102750 8 H 3.419148 3.778847 4.319296 2.169467 2.494998 9 C 2.149104 2.351528 2.588458 2.745184 3.337375 10 H 2.351881 2.959942 2.520462 2.690791 2.919385 11 H 2.558629 2.485979 2.740142 3.533021 4.161037 12 C 2.771702 2.722933 3.575427 2.911519 3.667443 13 H 3.360257 2.950357 4.199940 3.666772 4.559278 14 C 3.278249 3.479284 4.160844 2.767679 3.327557 15 H 3.438822 3.939814 4.156050 2.706070 2.898367 16 H 4.180085 4.232179 5.137978 3.569252 4.150619 6 7 8 9 10 6 C 0.000000 7 H 1.081897 0.000000 8 H 1.084946 1.841332 0.000000 9 C 3.232253 3.385847 4.123389 0.000000 10 H 3.428600 3.886803 4.167010 1.080446 0.000000 11 H 4.106787 4.092664 5.076779 1.085459 1.839339 12 C 2.738747 2.669709 3.522730 1.390300 2.143118 13 H 3.299897 2.860374 4.106524 2.142757 3.094563 14 C 2.181707 2.413446 2.577365 2.430095 2.692405 15 H 2.417008 3.041166 2.572376 2.700458 2.510558 16 H 2.608039 2.604156 2.721803 3.417287 3.766456 11 12 13 14 15 11 H 0.000000 12 C 2.159090 0.000000 13 H 2.483675 1.088690 0.000000 14 C 3.415213 1.395623 2.142948 0.000000 15 H 3.774487 2.154287 3.101421 1.082851 0.000000 16 H 4.317256 2.167775 2.487714 1.086584 1.836551 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 1.196110 -1.089190 0.245379 2 1 0 0.900429 -1.200290 1.278933 3 1 0 1.624605 -1.972922 -0.220963 4 6 0 1.416153 0.175285 -0.292714 5 1 0 1.871851 0.254847 -1.278171 6 6 0 0.884326 1.323561 0.304379 7 1 0 0.563730 1.292007 1.337202 8 1 0 1.061366 2.308193 -0.115460 9 6 0 -0.881599 -1.326236 -0.250184 10 1 0 -0.571595 -1.342756 -1.285069 11 1 0 -1.062236 -2.291426 0.212416 12 6 0 -1.415839 -0.162990 0.292385 13 1 0 -1.875481 -0.200826 1.278560 14 6 0 -1.198569 1.082616 -0.298397 15 1 0 -0.885023 1.147703 -1.332814 16 1 0 -1.631141 1.987190 0.120283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5129103 3.7633196 2.3584381 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8788885868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548442244 A.U. after 13 cycles Convg = 0.6652D-08 -V/T = 2.0100 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 0.001700610 -0.001664856 0.010409898 2 1 -0.000640239 -0.000426330 -0.009728886 3 1 0.000357643 -0.000467067 -0.000683532 4 6 0.008836975 -0.001379378 -0.017826741 5 1 0.000132866 0.000553272 0.001998106 6 6 -0.007429709 -0.000147738 0.011943320 7 1 0.001275435 0.001161560 -0.007689087 8 1 0.000528631 0.000507025 -0.002625937 9 6 -0.002325676 0.002037624 -0.010114938 10 1 -0.001701107 -0.000958840 0.009811903 11 1 -0.000790384 -0.000193959 0.002231078 12 6 0.002050387 0.004952678 0.017953824 13 1 0.000182399 -0.000450085 -0.001995859 14 6 -0.002980882 -0.002991577 -0.011881614 15 1 0.000867138 -0.000265558 0.007258013 16 1 -0.000064088 -0.000266770 0.000940451 ------------------------------------------------------------------- Cartesian Forces: Max 0.017953824 RMS 0.005891281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005086498 RMS 0.000932016 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 --- -0.01417 0.00248 0.00349 0.00389 0.00548 Eigenvalues --- 0.00630 0.00781 0.00816 0.00851 0.00871 Eigenvalues --- 0.00924 0.00937 0.00992 0.01074 0.01278 Eigenvalues --- 0.01319 0.01398 0.01681 0.02231 0.02801 Eigenvalues --- 0.03189 0.04212 0.04369 0.04534 0.05387 Eigenvalues --- 0.05859 0.06346 0.08585 0.12936 0.18885 Eigenvalues --- 0.24448 0.27025 0.28415 0.29236 0.30889 Eigenvalues --- 0.31686 0.32420 0.33275 0.37054 0.38940 Eigenvalues --- 0.39731 0.40031 Eigenvectors required to have negative eigenvalues: R18 R20 R4 R23 R9 1 0.34480 0.26310 -0.22728 0.22472 -0.20098 R6 R17 D19 D80 D28 1 -0.16614 0.14709 0.13173 -0.12777 -0.12731 RFO step: Lambda0=5.530265228D-05 Lambda=-8.39800758D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.01291288 RMS(Int)= 0.00061850 Iteration 2 RMS(Cart)= 0.00037115 RMS(Int)= 0.00048253 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00048253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04231 -0.00030 0.00000 0.00408 0.00482 2.04713 R2 2.05456 0.00025 0.00000 0.00115 0.00138 2.05594 R3 2.62995 0.00074 0.00000 0.00692 0.00693 2.63688 R4 4.06122 -0.00081 0.00000 -0.05334 -0.05339 4.00783 R5 4.44441 0.00199 0.00000 0.06097 0.06078 4.50519 R6 4.83511 0.00036 0.00000 -0.01600 -0.01611 4.81900 R7 4.44374 0.00206 0.00000 0.06065 0.06074 4.50448 R8 5.14560 0.00221 0.00000 0.07173 0.07189 5.21749 R9 4.89148 -0.00074 0.00000 -0.03992 -0.04009 4.85139 R10 2.05721 0.00050 0.00000 0.00138 0.00138 2.05859 R11 2.64420 -0.00509 0.00000 -0.02400 -0.02478 2.61942 R12 5.18765 0.00061 0.00000 -0.00473 -0.00483 5.18282 R13 5.08486 0.00366 0.00000 0.10678 0.10676 5.19161 R14 5.11373 0.00047 0.00000 0.05996 0.05999 5.17372 R15 2.04449 0.00012 0.00000 0.00330 0.00380 2.04829 R16 2.05025 0.00056 0.00000 0.00249 0.00250 2.05275 R17 5.17548 -0.00053 0.00000 -0.01196 -0.01203 5.16345 R18 4.12283 -0.00070 0.00000 -0.07822 -0.07829 4.04454 R19 4.56748 0.00086 0.00000 0.03010 0.03034 4.59782 R20 4.92848 -0.00007 0.00000 -0.05732 -0.05757 4.87091 R21 5.04502 0.00210 0.00000 0.09243 0.09261 5.13762 R22 4.56075 0.00094 0.00000 0.02263 0.02245 4.58320 R23 4.87051 0.00078 0.00000 -0.02804 -0.02815 4.84237 R24 2.04175 -0.00020 0.00000 0.00373 0.00442 2.04617 R25 2.05122 0.00050 0.00000 0.00262 0.00263 2.05385 R26 2.62729 0.00138 0.00000 0.00603 0.00535 2.63263 R27 2.05733 0.00057 0.00000 0.00119 0.00119 2.05852 R28 2.63734 -0.00271 0.00000 0.00251 0.00263 2.63997 R29 2.04629 -0.00025 0.00000 0.00343 0.00412 2.05041 R30 2.05335 0.00002 0.00000 0.00155 0.00179 2.05513 A1 2.02024 -0.00034 0.00000 -0.01146 -0.01232 2.00793 A2 2.10182 -0.00048 0.00000 -0.00933 -0.01128 2.09054 A3 1.98844 0.00130 0.00000 0.05193 0.05187 2.04031 A4 1.28964 0.00147 0.00000 0.05130 0.05176 1.34141 A5 2.10640 0.00015 0.00000 -0.00710 -0.00788 2.09853 A6 1.50021 -0.00004 0.00000 0.00355 0.00377 1.50398 A7 1.53119 -0.00015 0.00000 0.00524 0.00534 1.53653 A8 2.16698 0.00045 0.00000 0.01891 0.01890 2.18588 A9 0.76346 -0.00026 0.00000 -0.00456 -0.00493 0.75853 A10 1.41727 -0.00125 0.00000 -0.05080 -0.05091 1.36636 A11 2.07440 -0.00018 0.00000 -0.00583 -0.00634 2.06806 A12 2.11827 0.00033 0.00000 0.00043 -0.00026 2.11800 A13 1.91840 -0.00080 0.00000 -0.02389 -0.02429 1.89411 A14 2.07763 -0.00031 0.00000 -0.00373 -0.00417 2.07345 A15 1.98709 -0.00065 0.00000 -0.02498 -0.02516 1.96193 A16 1.58741 -0.00047 0.00000 -0.02273 -0.02246 1.56495 A17 1.55257 -0.00043 0.00000 -0.01833 -0.01817 1.53440 A18 1.69524 0.00040 0.00000 -0.00384 -0.00397 1.69127 A19 1.91726 0.00010 0.00000 -0.01530 -0.01571 1.90155 A20 1.03646 -0.00034 0.00000 -0.00541 -0.00583 1.03063 A21 0.96768 -0.00045 0.00000 -0.01322 -0.01347 0.95421 A22 2.08985 0.00045 0.00000 -0.00575 -0.00768 2.08217 A23 2.11485 -0.00033 0.00000 -0.00792 -0.00880 2.10606 A24 1.44236 0.00083 0.00000 0.00966 0.00981 1.45217 A25 1.72575 0.00057 0.00000 0.01630 0.01620 1.74195 A26 2.14752 0.00055 0.00000 0.02139 0.02142 2.16894 A27 2.03112 -0.00078 0.00000 -0.01555 -0.01725 2.01387 A28 2.01262 0.00066 0.00000 0.04719 0.04692 2.05954 A29 1.35820 0.00059 0.00000 0.03865 0.03885 1.39705 A30 2.24971 0.00004 0.00000 0.02441 0.02435 2.27406 A31 1.49409 0.00039 0.00000 0.02135 0.02171 1.51580 A32 1.46977 0.00058 0.00000 0.02228 0.02243 1.49220 A33 0.85360 -0.00045 0.00000 -0.00259 -0.00313 0.85047 A34 0.83356 -0.00052 0.00000 0.00435 0.00421 0.83778 A35 0.74460 -0.00034 0.00000 0.00279 0.00248 0.74709 A36 1.76117 -0.00035 0.00000 0.00448 0.00433 1.76550 A37 0.75584 -0.00014 0.00000 -0.00103 -0.00135 0.75449 A38 0.85857 -0.00023 0.00000 -0.00328 -0.00374 0.85483 A39 1.98912 0.00121 0.00000 0.05234 0.05213 2.04125 A40 1.46722 0.00063 0.00000 0.01770 0.01800 1.48522 A41 0.83174 0.00022 0.00000 0.00326 0.00311 0.83485 A42 1.29656 0.00125 0.00000 0.04858 0.04890 1.34546 A43 1.50491 0.00033 0.00000 0.01633 0.01652 1.52143 A44 2.18545 -0.00022 0.00000 0.00793 0.00788 2.19334 A45 2.25526 0.00054 0.00000 0.01840 0.01834 2.27360 A46 1.44047 -0.00052 0.00000 0.00273 0.00278 1.44325 A47 2.02902 -0.00061 0.00000 -0.01450 -0.01595 2.01308 A48 2.09075 -0.00018 0.00000 -0.00484 -0.00647 2.08429 A49 2.11031 0.00022 0.00000 -0.00788 -0.00828 2.10203 A50 1.03649 -0.00066 0.00000 -0.00551 -0.00593 1.03056 A51 0.97045 -0.00078 0.00000 -0.01376 -0.01406 0.95639 A52 1.58851 -0.00033 0.00000 -0.02212 -0.02195 1.56656 A53 1.94007 -0.00083 0.00000 -0.02977 -0.03037 1.90971 A54 1.70432 -0.00071 0.00000 -0.00825 -0.00835 1.69596 A55 1.94925 -0.00018 0.00000 -0.01701 -0.01714 1.93211 A56 1.90054 -0.00075 0.00000 -0.01517 -0.01551 1.88502 A57 1.54828 -0.00018 0.00000 -0.01565 -0.01537 1.53291 A58 2.07906 0.00009 0.00000 -0.00337 -0.00375 2.07532 A59 2.11968 -0.00033 0.00000 -0.00474 -0.00559 2.11408 A60 2.07167 0.00003 0.00000 -0.00141 -0.00201 2.06967 A61 0.75302 -0.00020 0.00000 -0.00137 -0.00177 0.75125 A62 2.01611 0.00077 0.00000 0.05205 0.05217 2.06828 A63 1.52812 0.00014 0.00000 0.00237 0.00245 1.53057 A64 2.13041 0.00084 0.00000 0.02758 0.02764 2.15805 A65 1.35444 0.00053 0.00000 0.04696 0.04753 1.40197 A66 1.49659 0.00027 0.00000 0.00871 0.00871 1.50530 A67 2.09798 0.00054 0.00000 -0.01239 -0.01479 2.08318 A68 2.11522 -0.00022 0.00000 -0.00816 -0.00898 2.10624 A69 2.01897 -0.00101 0.00000 -0.00887 -0.00998 2.00899 A70 1.42777 -0.00152 0.00000 -0.05322 -0.05352 1.37425 D1 -2.24540 -0.00087 0.00000 -0.03061 -0.03077 -2.27617 D2 1.24311 0.00115 0.00000 0.05599 0.05510 1.29821 D3 -0.54586 -0.00038 0.00000 -0.00387 -0.00445 -0.55031 D4 -0.86074 -0.00012 0.00000 0.00793 0.00688 -0.85386 D5 2.96395 -0.00103 0.00000 -0.03828 -0.03817 2.92578 D6 -0.35119 -0.00214 0.00000 -0.09960 -0.09949 -0.45068 D7 -1.57000 -0.00214 0.00000 -0.07856 -0.07798 -1.64797 D8 0.18645 0.00120 0.00000 0.05350 0.05311 0.23956 D9 -3.12869 0.00008 0.00000 -0.00783 -0.00821 -3.13690 D10 1.93569 0.00008 0.00000 0.01322 0.01331 1.94900 D11 -1.73879 0.00089 0.00000 0.03564 0.03579 -1.70300 D12 1.22925 -0.00023 0.00000 -0.02568 -0.02553 1.20372 D13 0.01045 -0.00023 0.00000 -0.00464 -0.00401 0.00644 D14 -1.13469 0.00013 0.00000 -0.01651 -0.01663 -1.15132 D15 -1.60636 -0.00006 0.00000 -0.01633 -0.01601 -1.62237 D16 -3.13773 -0.00004 0.00000 -0.01192 -0.01205 3.13340 D17 -1.01792 -0.00037 0.00000 -0.03142 -0.03075 -1.04868 D18 0.33294 0.00237 0.00000 0.09965 0.09955 0.43249 D19 3.13703 -0.00007 0.00000 -0.00419 -0.00395 3.13308 D20 -0.85203 0.00044 0.00000 0.02950 0.02941 -0.82263 D21 -1.30106 0.00099 0.00000 0.03367 0.03366 -1.26740 D22 -1.31968 0.00092 0.00000 0.03818 0.03839 -1.28130 D23 -2.98251 0.00127 0.00000 0.03801 0.03784 -2.94467 D24 -0.17843 -0.00118 0.00000 -0.06583 -0.06566 -0.24409 D25 2.11570 -0.00066 0.00000 -0.03214 -0.03231 2.08339 D26 1.66667 -0.00011 0.00000 -0.02797 -0.02805 1.63862 D27 1.64805 -0.00018 0.00000 -0.02346 -0.02333 1.62472 D28 1.16470 0.00195 0.00000 0.07388 0.07389 1.23859 D29 -2.31440 -0.00050 0.00000 -0.02996 -0.02961 -2.34401 D30 -0.02027 0.00002 0.00000 0.00374 0.00374 -0.01653 D31 -0.46930 0.00057 0.00000 0.00790 0.00800 -0.46130 D32 -0.48792 0.00050 0.00000 0.01241 0.01272 -0.47520 D33 1.50740 0.00195 0.00000 0.07814 0.07759 1.58499 D34 -1.97170 -0.00050 0.00000 -0.02569 -0.02591 -1.99761 D35 0.32243 0.00002 0.00000 0.00800 0.00744 0.32987 D36 -0.12660 0.00057 0.00000 0.01216 0.01170 -0.11490 D37 -0.14522 0.00050 0.00000 0.01668 0.01642 -0.12880 D38 2.44675 0.00003 0.00000 0.00324 0.00304 2.44979 D39 1.41568 0.00020 0.00000 0.00443 0.00440 1.42008 D40 1.95374 0.00034 0.00000 0.01224 0.01263 1.96638 D41 -2.16211 0.00038 0.00000 0.01133 0.01137 -2.15074 D42 -1.63436 -0.00040 0.00000 -0.01561 -0.01583 -1.65019 D43 -2.66544 -0.00023 0.00000 -0.01442 -0.01447 -2.67991 D44 -2.12737 -0.00010 0.00000 -0.00661 -0.00624 -2.13361 D45 0.03996 -0.00005 0.00000 -0.00752 -0.00750 0.03246 D46 -2.55442 -0.00027 0.00000 -0.00580 -0.00573 -2.56015 D47 2.69768 -0.00010 0.00000 -0.00462 -0.00436 2.69332 D48 -3.04743 0.00004 0.00000 0.00319 0.00387 -3.04356 D49 -0.88011 0.00009 0.00000 0.00228 0.00261 -0.87750 D50 -0.98873 0.00035 0.00000 0.02361 0.02378 -0.96496 D51 1.10112 0.00059 0.00000 0.03025 0.02971 1.13083 D52 -3.07985 0.00007 0.00000 0.01185 0.01178 -3.06807 D53 1.13105 0.00045 0.00000 0.02770 0.02776 1.15881 D54 1.59980 0.00033 0.00000 0.02628 0.02588 1.62568 D55 0.87585 0.00021 0.00000 -0.00447 -0.00470 0.87115 D56 0.04009 -0.00005 0.00000 -0.00755 -0.00752 0.03257 D57 2.23187 -0.00045 0.00000 -0.02396 -0.02398 2.20789 D58 3.04879 0.00052 0.00000 0.00319 0.00259 3.05139 D59 2.21303 0.00026 0.00000 0.00011 -0.00023 2.21280 D60 -1.87838 -0.00013 0.00000 -0.01630 -0.01668 -1.89506 D61 2.46493 0.00071 0.00000 0.01299 0.01299 2.47792 D62 1.62917 0.00044 0.00000 0.00991 0.01017 1.63933 D63 -2.46224 0.00005 0.00000 -0.00650 -0.00629 -2.46853 D64 -2.80141 0.00070 0.00000 0.01633 0.01619 -2.78522 D65 2.64601 0.00044 0.00000 0.01325 0.01337 2.65938 D66 -1.44539 0.00005 0.00000 -0.00316 -0.00308 -1.44848 D67 -0.92489 0.00007 0.00000 0.01850 0.01873 -0.90616 D68 0.39561 0.00000 0.00000 0.00307 0.00307 0.39868 D69 0.03434 0.00005 0.00000 0.00165 0.00206 0.03640 D70 -1.70061 0.00070 0.00000 0.03174 0.03185 -1.66876 D71 1.26766 -0.00066 0.00000 -0.03250 -0.03236 1.23531 D72 0.37177 -0.00008 0.00000 0.00142 0.00122 0.37299 D73 0.01051 -0.00002 0.00000 0.00000 0.00020 0.01071 D74 -1.72444 0.00062 0.00000 0.03009 0.02999 -1.69445 D75 1.24383 -0.00073 0.00000 -0.03416 -0.03421 1.20962 D76 -0.02043 0.00007 0.00000 0.00400 0.00396 -0.01647 D77 -0.38170 0.00012 0.00000 0.00257 0.00295 -0.37875 D78 -2.11665 0.00076 0.00000 0.03266 0.03274 -2.08391 D79 0.85162 -0.00059 0.00000 -0.03158 -0.03147 0.82015 D80 -1.22118 -0.00152 0.00000 -0.06575 -0.06577 -1.28695 D81 -1.58244 -0.00147 0.00000 -0.06717 -0.06679 -1.64923 D82 2.96579 -0.00083 0.00000 -0.03708 -0.03700 2.92879 D83 -0.34912 -0.00218 0.00000 -0.10132 -0.10120 -0.45032 D84 2.27752 0.00044 0.00000 0.02548 0.02520 2.30272 D85 1.91626 0.00049 0.00000 0.02405 0.02419 1.94045 D86 0.18131 0.00114 0.00000 0.05414 0.05398 0.23529 D87 -3.13360 -0.00022 0.00000 -0.01010 -0.01023 3.13935 D88 -0.14476 0.00056 0.00000 0.01793 0.01733 -0.12743 D89 1.49765 0.00216 0.00000 0.08975 0.08902 1.58668 D90 -1.99622 -0.00032 0.00000 -0.01016 -0.01031 -2.00652 D91 -1.30724 0.00095 0.00000 0.03401 0.03385 -1.27339 D92 0.33517 0.00255 0.00000 0.10583 0.10554 0.44071 D93 3.12448 0.00007 0.00000 0.00593 0.00621 3.13070 D94 1.66174 -0.00039 0.00000 -0.03016 -0.03032 1.63142 D95 -2.97903 0.00121 0.00000 0.04166 0.04137 -2.93766 D96 -0.18972 -0.00127 0.00000 -0.05824 -0.05796 -0.24767 D97 0.48834 -0.00010 0.00000 0.00039 0.00107 0.48940 D98 0.85737 -0.00097 0.00000 -0.00969 -0.00881 0.84855 D99 -1.23815 -0.00228 0.00000 -0.06626 -0.06528 -1.30343 D100 2.23710 -0.00006 0.00000 0.02817 0.02846 2.26555 Item Value Threshold Converged? Maximum Force 0.005086 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.081913 0.001800 NO RMS Displacement 0.013003 0.001200 NO Predicted change in Energy=-4.483903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002270 2.228733 -0.111719 2 1 0 -0.523462 1.291786 -0.369393 3 1 0 -2.087327 2.228592 -0.191122 4 6 0 -0.289962 3.423733 -0.219761 5 1 0 -0.838071 4.362993 -0.155974 6 6 0 1.092864 3.449938 -0.127672 7 1 0 1.657742 2.557641 -0.371764 8 1 0 1.636762 4.385564 -0.221258 9 6 0 -0.734100 1.804595 1.948912 10 1 0 -1.331669 2.669604 2.207934 11 1 0 -1.245569 0.848139 2.018493 12 6 0 0.652920 1.872928 2.059883 13 1 0 1.232391 0.952868 1.994131 14 6 0 1.325315 3.094178 1.969991 15 1 0 0.800841 4.009996 2.221977 16 1 0 2.407460 3.140304 2.067743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083292 0.000000 3 H 1.087959 1.831682 0.000000 4 C 1.395378 2.149909 2.158634 0.000000 5 H 2.141025 3.094647 2.473367 1.089359 0.000000 6 C 2.425115 2.707131 3.407246 1.386137 2.136114 7 H 2.692854 2.521913 3.763834 2.137000 3.087871 8 H 3.410045 3.776239 4.303752 2.153460 2.475797 9 C 2.120851 2.383669 2.567244 2.742628 3.314628 10 H 2.384044 3.032193 2.553621 2.747284 2.949452 11 H 2.550106 2.533823 2.737993 3.543536 4.153139 12 C 2.753563 2.760975 3.564053 2.913898 3.651507 13 H 3.325078 2.963803 4.174126 3.650212 4.531966 14 C 3.240395 3.484151 4.131074 2.740937 3.287834 15 H 3.445322 3.982166 4.163888 2.737817 2.909517 16 H 4.148165 4.236385 5.112416 3.548111 4.119874 6 7 8 9 10 6 C 0.000000 7 H 1.083910 0.000000 8 H 1.086269 1.834229 0.000000 9 C 3.218253 3.416654 4.122139 0.000000 10 H 3.455769 3.950184 4.202033 1.082784 0.000000 11 H 4.104101 4.130972 5.083079 1.086853 1.833313 12 C 2.732381 2.718714 3.533397 1.393129 2.143643 13 H 3.279766 2.890272 4.105468 2.143495 3.093105 14 C 2.140277 2.425323 2.562470 2.429950 2.701193 15 H 2.433062 3.093720 2.609447 2.700816 2.518819 16 H 2.577573 2.617779 2.717384 3.415793 3.771247 11 12 13 14 15 11 H 0.000000 12 C 2.157815 0.000000 13 H 2.480291 1.089321 0.000000 14 C 3.414159 1.397014 2.143461 0.000000 15 H 3.771809 2.148305 3.095833 1.085031 0.000000 16 H 4.312895 2.164420 2.484166 1.087530 1.833406 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 1.100260 -1.162192 0.243027 2 1 0 0.856915 -1.252994 1.294721 3 1 0 1.477957 -2.070150 -0.222389 4 6 0 1.424401 0.086823 -0.287985 5 1 0 1.860587 0.130177 -1.285264 6 6 0 0.960506 1.258447 0.289489 7 1 0 0.696777 1.263407 1.340813 8 1 0 1.226198 2.225207 -0.128557 9 6 0 -0.960352 -1.267188 -0.247751 10 1 0 -0.710456 -1.315085 -1.300214 11 1 0 -1.221369 -2.216761 0.212063 12 6 0 -1.427073 -0.070225 0.291008 13 1 0 -1.863485 -0.076763 1.289067 14 6 0 -1.098332 1.158530 -0.286693 15 1 0 -0.844601 1.199831 -1.340831 16 1 0 -1.474984 2.087963 0.134030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5246921 3.8073902 2.3769994 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3967718712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552649894 A.U. after 13 cycles Convg = 0.4653D-08 -V/T = 2.0100 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 0.001086494 -0.002101133 0.008474677 2 1 -0.000739385 0.000049947 -0.006402443 3 1 0.000483137 -0.000312547 -0.000383996 4 6 -0.005397847 -0.000971437 -0.013272101 5 1 -0.000092629 0.000297581 0.001668920 6 6 0.005742938 -0.000192968 0.008512868 7 1 0.001255316 0.001103571 -0.004623471 8 1 0.000457464 0.000288609 -0.001243825 9 6 -0.002653639 0.001785194 -0.008771097 10 1 -0.001044984 -0.000819611 0.006406015 11 1 -0.000331616 0.000069562 0.001359109 12 6 0.002522849 0.003809199 0.012867959 13 1 -0.000018847 -0.000220902 -0.001757756 14 6 -0.002314412 -0.002293355 -0.007394596 15 1 0.001340492 -0.000281355 0.004063896 16 1 -0.000295331 -0.000210354 0.000495841 ------------------------------------------------------------------- Cartesian Forces: Max 0.013272101 RMS 0.004246640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004395731 RMS 0.000686320 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 --- -0.01406 0.00253 0.00266 0.00422 0.00562 Eigenvalues --- 0.00624 0.00779 0.00800 0.00827 0.00865 Eigenvalues --- 0.00911 0.00931 0.00988 0.01083 0.01286 Eigenvalues --- 0.01334 0.01390 0.01674 0.02222 0.02779 Eigenvalues --- 0.03175 0.04172 0.04301 0.04476 0.05342 Eigenvalues --- 0.05801 0.06252 0.08469 0.13163 0.19014 Eigenvalues --- 0.24227 0.26704 0.28218 0.29004 0.30782 Eigenvalues --- 0.31533 0.32295 0.33123 0.36930 0.38875 Eigenvalues --- 0.39729 0.39999 Eigenvectors required to have negative eigenvalues: R18 R20 R4 R23 R9 1 0.34466 0.26254 -0.23092 0.22384 -0.20352 R6 R17 D19 D80 D28 1 -0.16763 0.14797 0.13011 -0.12801 -0.12366 RFO step: Lambda0=2.729899148D-05 Lambda=-5.93250230D-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)= 0.01264724 RMS(Int)= 0.00061356 Iteration 2 RMS(Cart)= 0.00034070 RMS(Int)= 0.00045545 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00045545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04713 0.00027 0.00000 0.00316 0.00381 2.05093 R2 2.05594 0.00009 0.00000 0.00116 0.00133 2.05727 R3 2.63688 0.00033 0.00000 0.00115 0.00114 2.63802 R4 4.00783 -0.00085 0.00000 -0.06332 -0.06334 3.94449 R5 4.50519 0.00104 0.00000 0.05207 0.05185 4.55704 R6 4.81900 -0.00015 0.00000 -0.03052 -0.03056 4.78844 R7 4.50448 0.00102 0.00000 0.04529 0.04522 4.54971 R8 5.21749 0.00239 0.00000 0.07305 0.07312 5.29061 R9 4.85139 -0.00075 0.00000 -0.05159 -0.05173 4.79966 R10 2.05859 0.00040 0.00000 0.00051 0.00051 2.05910 R11 2.61942 0.00440 0.00000 0.04905 0.04901 2.66843 R12 5.18282 0.00008 0.00000 -0.01581 -0.01584 5.16698 R13 5.19161 0.00191 0.00000 0.09361 0.09394 5.28555 R14 5.17372 0.00182 0.00000 0.05437 0.05487 5.22859 R15 2.04829 -0.00022 0.00000 0.00480 0.00560 2.05389 R16 2.05275 0.00013 0.00000 0.00254 0.00264 2.05539 R17 5.16345 0.00003 0.00000 -0.02467 -0.02535 5.13811 R18 4.04454 -0.00080 0.00000 -0.09465 -0.09471 3.94982 R19 4.59782 0.00033 0.00000 -0.02307 -0.02362 4.57420 R20 4.87091 -0.00091 0.00000 -0.06744 -0.06733 4.80358 R21 5.13762 0.00191 0.00000 0.09089 0.09071 5.22834 R22 4.58320 0.00035 0.00000 0.01113 0.01113 4.59433 R23 4.84237 0.00042 0.00000 -0.04274 -0.04279 4.79957 R24 2.04617 0.00006 0.00000 0.00544 0.00605 2.05221 R25 2.05385 0.00028 0.00000 0.00183 0.00183 2.05568 R26 2.63263 0.00186 0.00000 0.00607 0.00544 2.63808 R27 2.05852 0.00029 0.00000 0.00106 0.00106 2.05957 R28 2.63997 -0.00186 0.00000 -0.01242 -0.01214 2.62784 R29 2.05041 0.00015 0.00000 0.00078 0.00106 2.05147 R30 2.05513 0.00034 0.00000 0.00098 0.00108 2.05622 A1 2.00793 -0.00020 0.00000 -0.01438 -0.01513 1.99280 A2 2.09054 -0.00009 0.00000 -0.00760 -0.00950 2.08105 A3 2.04031 0.00079 0.00000 0.04967 0.04949 2.08980 A4 1.34141 0.00082 0.00000 0.04771 0.04806 1.38947 A5 2.09853 -0.00022 0.00000 -0.01136 -0.01206 2.08647 A6 1.50398 -0.00006 0.00000 0.00244 0.00262 1.50661 A7 1.53653 -0.00004 0.00000 0.00367 0.00377 1.54030 A8 2.18588 0.00036 0.00000 0.02110 0.02120 2.20708 A9 0.75853 -0.00011 0.00000 -0.00304 -0.00348 0.75505 A10 1.36636 -0.00066 0.00000 -0.04871 -0.04882 1.31754 A11 2.06806 0.00006 0.00000 0.00218 0.00152 2.06958 A12 2.11800 -0.00040 0.00000 -0.01146 -0.01245 2.10555 A13 1.89411 -0.00061 0.00000 -0.01767 -0.01819 1.87592 A14 2.07345 0.00011 0.00000 -0.00540 -0.00607 2.06738 A15 1.96193 -0.00033 0.00000 -0.02265 -0.02287 1.93906 A16 1.56495 -0.00027 0.00000 -0.02056 -0.02035 1.54460 A17 1.53440 0.00021 0.00000 -0.01609 -0.01598 1.51842 A18 1.69127 -0.00036 0.00000 -0.01551 -0.01572 1.67555 A19 1.90155 -0.00047 0.00000 -0.02635 -0.02676 1.87479 A20 1.03063 -0.00026 0.00000 0.00173 0.00130 1.03193 A21 0.95421 -0.00011 0.00000 -0.00207 -0.00242 0.95179 A22 2.08217 0.00001 0.00000 -0.00959 -0.01142 2.07075 A23 2.10606 0.00006 0.00000 -0.01092 -0.01142 2.09464 A24 1.45217 -0.00014 0.00000 0.00704 0.00711 1.45928 A25 1.74195 -0.00033 0.00000 0.01356 0.01335 1.75530 A26 2.16894 -0.00015 0.00000 0.01937 0.01915 2.18810 A27 2.01387 -0.00047 0.00000 -0.01734 -0.01939 1.99448 A28 2.05954 0.00063 0.00000 0.05319 0.05320 2.11274 A29 1.39705 0.00048 0.00000 0.03783 0.03822 1.43527 A30 2.27406 0.00014 0.00000 0.02214 0.02204 2.29610 A31 1.51580 0.00057 0.00000 0.01138 0.01154 1.52734 A32 1.49220 0.00044 0.00000 0.02568 0.02580 1.51800 A33 0.85047 -0.00045 0.00000 0.00225 0.00210 0.85258 A34 0.83778 -0.00024 0.00000 0.00159 0.00147 0.83924 A35 0.74709 0.00008 0.00000 0.00386 0.00367 0.75075 A36 1.76550 0.00023 0.00000 0.01061 0.01051 1.77601 A37 0.75449 0.00003 0.00000 -0.00035 -0.00065 0.75383 A38 0.85483 0.00002 0.00000 -0.00202 -0.00248 0.85234 A39 2.04125 0.00090 0.00000 0.05307 0.05291 2.09417 A40 1.48522 0.00028 0.00000 0.01404 0.01430 1.49951 A41 0.83485 0.00007 0.00000 0.00302 0.00285 0.83771 A42 1.34546 0.00077 0.00000 0.04893 0.04919 1.39466 A43 1.52143 0.00021 0.00000 0.01360 0.01380 1.53523 A44 2.19334 0.00032 0.00000 0.01535 0.01536 2.20870 A45 2.27360 0.00031 0.00000 0.01536 0.01528 2.28888 A46 1.44325 0.00023 0.00000 0.01019 0.01033 1.45358 A47 2.01308 -0.00047 0.00000 -0.01620 -0.01759 1.99549 A48 2.08429 -0.00003 0.00000 -0.00896 -0.01079 2.07349 A49 2.10203 -0.00013 0.00000 -0.01061 -0.01121 2.09082 A50 1.03056 0.00034 0.00000 0.00151 0.00126 1.03182 A51 0.95639 0.00041 0.00000 -0.00506 -0.00519 0.95121 A52 1.56656 -0.00015 0.00000 -0.02495 -0.02493 1.54163 A53 1.90971 -0.00011 0.00000 -0.02637 -0.02671 1.88300 A54 1.69596 0.00027 0.00000 -0.00157 -0.00158 1.69438 A55 1.93211 -0.00046 0.00000 -0.02319 -0.02341 1.90870 A56 1.88502 0.00010 0.00000 -0.01028 -0.01053 1.87450 A57 1.53291 -0.00034 0.00000 -0.02175 -0.02155 1.51136 A58 2.07532 -0.00016 0.00000 -0.00960 -0.01012 2.06519 A59 2.11408 0.00021 0.00000 0.00185 0.00108 2.11517 A60 2.06967 -0.00022 0.00000 -0.00671 -0.00762 2.06205 A61 0.75125 -0.00020 0.00000 0.00052 0.00005 0.75130 A62 2.06828 0.00044 0.00000 0.03257 0.03177 2.10005 A63 1.53057 -0.00020 0.00000 0.00223 0.00269 1.53325 A64 2.15805 0.00087 0.00000 0.03459 0.03459 2.19265 A65 1.40197 0.00051 0.00000 0.02039 0.02034 1.42231 A66 1.50530 -0.00023 0.00000 0.01431 0.01446 1.51976 A67 2.08318 -0.00028 0.00000 0.00059 -0.00087 2.08231 A68 2.10624 0.00002 0.00000 -0.01504 -0.01590 2.09034 A69 2.00899 -0.00030 0.00000 -0.01864 -0.01956 1.98943 A70 1.37425 -0.00013 0.00000 -0.03667 -0.03667 1.33759 D1 -2.27617 -0.00058 0.00000 -0.02757 -0.02755 -2.30371 D2 1.29821 0.00068 0.00000 0.05425 0.05378 1.35198 D3 -0.55031 -0.00034 0.00000 -0.00553 -0.00620 -0.55651 D4 -0.85386 -0.00016 0.00000 0.00524 0.00438 -0.84948 D5 2.92578 -0.00056 0.00000 -0.03245 -0.03216 2.89361 D6 -0.45068 -0.00168 0.00000 -0.10478 -0.10446 -0.55514 D7 -1.64797 -0.00065 0.00000 -0.06153 -0.06152 -1.70949 D8 0.23956 0.00076 0.00000 0.05433 0.05426 0.29381 D9 -3.13690 -0.00035 0.00000 -0.01801 -0.01804 3.12824 D10 1.94900 0.00067 0.00000 0.02524 0.02490 1.97389 D11 -1.70300 0.00072 0.00000 0.04094 0.04142 -1.66158 D12 1.20372 -0.00039 0.00000 -0.03140 -0.03088 1.17285 D13 0.00644 0.00064 0.00000 0.01185 0.01206 0.01850 D14 -1.15132 -0.00095 0.00000 -0.02599 -0.02617 -1.17749 D15 -1.62237 -0.00071 0.00000 -0.02340 -0.02308 -1.64545 D16 3.13340 -0.00041 0.00000 -0.01426 -0.01426 3.11915 D17 -1.04868 -0.00073 0.00000 -0.03695 -0.03650 -1.08518 D18 0.43249 0.00151 0.00000 0.10637 0.10590 0.53839 D19 3.13308 0.00036 0.00000 0.00464 0.00468 3.13776 D20 -0.82263 0.00046 0.00000 0.03246 0.03210 -0.79053 D21 -1.26740 0.00094 0.00000 0.04002 0.03977 -1.22763 D22 -1.28130 0.00094 0.00000 0.04862 0.04861 -1.23268 D23 -2.94467 0.00039 0.00000 0.03480 0.03469 -2.90999 D24 -0.24409 -0.00076 0.00000 -0.06692 -0.06653 -0.31062 D25 2.08339 -0.00066 0.00000 -0.03911 -0.03911 2.04428 D26 1.63862 -0.00018 0.00000 -0.03155 -0.03144 1.60718 D27 1.62472 -0.00018 0.00000 -0.02295 -0.02260 1.60212 D28 1.23859 0.00100 0.00000 0.07615 0.07602 1.31461 D29 -2.34401 -0.00014 0.00000 -0.02557 -0.02519 -2.36920 D30 -0.01653 -0.00005 0.00000 0.00225 0.00222 -0.01431 D31 -0.46130 0.00043 0.00000 0.00981 0.00989 -0.45140 D32 -0.47520 0.00043 0.00000 0.01841 0.01874 -0.45646 D33 1.58499 0.00096 0.00000 0.07887 0.07819 1.66318 D34 -1.99761 -0.00019 0.00000 -0.02285 -0.02303 -2.02064 D35 0.32987 -0.00009 0.00000 0.00496 0.00439 0.33426 D36 -0.11490 0.00039 0.00000 0.01253 0.01206 -0.10284 D37 -0.12880 0.00039 0.00000 0.02112 0.02091 -0.10790 D38 2.44979 0.00017 0.00000 0.01103 0.01076 2.46055 D39 1.42008 0.00017 0.00000 0.01187 0.01173 1.43181 D40 1.96638 0.00014 0.00000 0.01933 0.01967 1.98604 D41 -2.15074 0.00030 0.00000 0.02070 0.02062 -2.13013 D42 -1.65019 -0.00006 0.00000 -0.01432 -0.01444 -1.66463 D43 -2.67991 -0.00006 0.00000 -0.01348 -0.01346 -2.69337 D44 -2.13361 -0.00009 0.00000 -0.00603 -0.00553 -2.13913 D45 0.03246 0.00007 0.00000 -0.00466 -0.00458 0.02788 D46 -2.56015 0.00053 0.00000 0.00796 0.00773 -2.55242 D47 2.69332 0.00053 0.00000 0.00880 0.00870 2.70202 D48 -3.04356 0.00050 0.00000 0.01625 0.01664 -3.02693 D49 -0.87750 0.00066 0.00000 0.01762 0.01759 -0.85991 D50 -0.96496 0.00040 0.00000 0.02735 0.02739 -0.93757 D51 1.13083 -0.00016 0.00000 -0.00732 -0.00718 1.12365 D52 -3.06807 -0.00011 0.00000 -0.01346 -0.01350 -3.08157 D53 1.15881 0.00034 0.00000 0.00357 0.00373 1.16254 D54 1.62568 0.00036 0.00000 0.00025 -0.00001 1.62567 D55 0.87115 -0.00047 0.00000 -0.01124 -0.01146 0.85969 D56 0.03257 0.00007 0.00000 -0.00455 -0.00448 0.02808 D57 2.20789 -0.00016 0.00000 -0.02601 -0.02611 2.18179 D58 3.05139 -0.00046 0.00000 -0.00978 -0.01028 3.04110 D59 2.21280 0.00009 0.00000 -0.00309 -0.00331 2.20949 D60 -1.89506 -0.00014 0.00000 -0.02456 -0.02493 -1.91999 D61 2.47792 -0.00057 0.00000 0.01198 0.01184 2.48976 D62 1.63933 -0.00002 0.00000 0.01867 0.01882 1.65815 D63 -2.46853 -0.00025 0.00000 -0.00280 -0.00281 -2.47133 D64 -2.78522 -0.00010 0.00000 0.01555 0.01528 -2.76994 D65 2.65938 0.00044 0.00000 0.02224 0.02226 2.68164 D66 -1.44848 0.00021 0.00000 0.00078 0.00063 -1.44784 D67 -0.90616 0.00020 0.00000 0.01822 0.01838 -0.88778 D68 0.39868 -0.00002 0.00000 0.00174 0.00180 0.40048 D69 0.03640 0.00001 0.00000 -0.00090 -0.00034 0.03606 D70 -1.66876 0.00042 0.00000 0.03549 0.03564 -1.63312 D71 1.23531 -0.00044 0.00000 -0.03549 -0.03536 1.19995 D72 0.37299 -0.00006 0.00000 -0.00033 -0.00043 0.37255 D73 0.01071 -0.00003 0.00000 -0.00296 -0.00258 0.00813 D74 -1.69445 0.00039 0.00000 0.03343 0.03340 -1.66105 D75 1.20962 -0.00047 0.00000 -0.03756 -0.03760 1.17202 D76 -0.01647 -0.00006 0.00000 0.00195 0.00196 -0.01451 D77 -0.37875 -0.00003 0.00000 -0.00069 -0.00019 -0.37894 D78 -2.08391 0.00038 0.00000 0.03570 0.03580 -2.04811 D79 0.82015 -0.00048 0.00000 -0.03528 -0.03520 0.78495 D80 -1.28695 -0.00129 0.00000 -0.07077 -0.07061 -1.35756 D81 -1.64923 -0.00127 0.00000 -0.07340 -0.07276 -1.72199 D82 2.92879 -0.00085 0.00000 -0.03701 -0.03677 2.89202 D83 -0.45032 -0.00171 0.00000 -0.10800 -0.10777 -0.55810 D84 2.30272 0.00042 0.00000 0.02367 0.02335 2.32607 D85 1.94045 0.00045 0.00000 0.02104 0.02120 1.96165 D86 0.23529 0.00087 0.00000 0.05742 0.05719 0.29247 D87 3.13935 0.00001 0.00000 -0.01356 -0.01382 3.12554 D88 -0.12743 -0.00027 0.00000 0.01656 0.01617 -0.11126 D89 1.58668 0.00081 0.00000 0.06798 0.06769 1.65437 D90 -2.00652 -0.00068 0.00000 -0.01989 -0.01991 -2.02644 D91 -1.27339 0.00023 0.00000 0.03755 0.03769 -1.23570 D92 0.44071 0.00130 0.00000 0.08897 0.08921 0.52993 D93 3.13070 -0.00018 0.00000 0.00110 0.00161 3.13231 D94 1.63142 -0.00062 0.00000 -0.03360 -0.03352 1.59790 D95 -2.93766 0.00045 0.00000 0.01782 0.01800 -2.91966 D96 -0.24767 -0.00103 0.00000 -0.07005 -0.06960 -0.31728 D97 0.48940 0.00093 0.00000 0.02999 0.03061 0.52001 D98 0.84855 0.00067 0.00000 0.00901 0.00908 0.85763 D99 -1.30343 -0.00058 0.00000 -0.04263 -0.04267 -1.34610 D100 2.26555 0.00074 0.00000 0.03997 0.03955 2.30510 Item Value Threshold Converged? Maximum Force 0.004396 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.075562 0.001800 NO RMS Displacement 0.012658 0.001200 NO Predicted change in Energy=-3.192507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995782 2.217072 -0.095816 2 1 0 -0.523350 1.289276 -0.402240 3 1 0 -2.080735 2.215871 -0.185598 4 6 0 -0.295039 3.416645 -0.232725 5 1 0 -0.844594 4.353804 -0.148968 6 6 0 1.110878 3.447439 -0.104649 7 1 0 1.680330 2.570121 -0.400168 8 1 0 1.646958 4.387150 -0.216798 9 6 0 -0.744735 1.814582 1.936902 10 1 0 -1.345441 2.664160 2.247920 11 1 0 -1.247334 0.853893 2.025334 12 6 0 0.642867 1.886544 2.071899 13 1 0 1.219212 0.965462 1.986622 14 6 0 1.316955 3.096240 1.945459 15 1 0 0.815503 4.016218 2.229527 16 1 0 2.398173 3.127113 2.063703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085307 0.000000 3 H 1.088662 1.825091 0.000000 4 C 1.395981 2.146290 2.152392 0.000000 5 H 2.142734 3.091711 2.469846 1.089629 0.000000 6 C 2.439651 2.723404 3.421944 1.412074 2.155767 7 H 2.716404 2.548877 3.783800 2.155626 3.101592 8 H 3.421689 3.787011 4.314061 2.171056 2.492699 9 C 2.087334 2.407601 2.539869 2.734248 3.287624 10 H 2.411482 3.096689 2.581401 2.796994 2.975032 11 H 2.533933 2.570375 2.727227 3.545899 4.139948 12 C 2.737409 2.799670 3.552852 2.920987 3.637604 13 H 3.287746 2.974566 4.143877 3.636861 4.505653 14 C 3.207568 3.487625 4.106184 2.728675 3.261961 15 H 3.453245 4.019320 4.178788 2.766853 2.920124 16 H 4.124394 4.241912 5.094147 3.551168 4.112934 6 7 8 9 10 6 C 0.000000 7 H 1.086874 0.000000 8 H 1.087666 1.826563 0.000000 9 C 3.205847 3.451620 4.120283 0.000000 10 H 3.490216 4.022003 4.242404 1.085984 0.000000 11 H 4.101765 4.171297 5.088025 1.087819 1.826537 12 C 2.718968 2.766717 3.535444 1.396010 2.142205 13 H 3.247363 2.912788 4.092186 2.140226 3.087280 14 C 2.090156 2.431216 2.539824 2.427609 2.714135 15 H 2.420565 3.123207 2.610252 2.714253 2.549133 16 H 2.541946 2.626061 2.711587 3.408326 3.776627 11 12 13 14 15 11 H 0.000000 12 C 2.154391 0.000000 13 H 2.469371 1.089880 0.000000 14 C 3.407357 1.390592 2.133416 0.000000 15 H 3.781176 2.142466 3.086923 1.085591 0.000000 16 H 4.296362 2.149460 2.463458 1.088103 1.822869 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 1.052629 -1.188301 0.246176 2 1 0 0.862849 -1.268075 1.311779 3 1 0 1.413669 -2.107258 -0.212467 4 6 0 1.434090 0.043709 -0.288055 5 1 0 1.846182 0.069462 -1.296424 6 6 0 0.966510 1.249614 0.278616 7 1 0 0.760387 1.278521 1.345373 8 1 0 1.273045 2.203961 -0.143611 9 6 0 -0.975898 -1.247017 -0.242282 10 1 0 -0.785710 -1.317548 -1.309154 11 1 0 -1.277642 -2.183324 0.222078 12 6 0 -1.429782 -0.035129 0.281322 13 1 0 -1.841554 -0.029613 1.290406 14 6 0 -1.047041 1.179292 -0.277639 15 1 0 -0.832643 1.230958 -1.340593 16 1 0 -1.421627 2.109910 0.143789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5084554 3.8583988 2.3901793 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5834126391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555125184 A.U. after 12 cycles Convg = 0.7817D-08 -V/T = 2.0102 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 -0.000176157 -0.001227581 0.004838292 2 1 -0.000366433 0.000014610 -0.002832741 3 1 0.000331585 -0.000248052 0.000001563 4 6 0.012113363 -0.000225822 -0.007126806 5 1 0.000302367 0.000120573 0.001189058 6 6 -0.010445593 -0.001435745 0.005282259 7 1 -0.000061839 0.001207668 -0.002100038 8 1 -0.000408469 0.000331497 -0.000291162 9 6 -0.002181021 0.001745772 -0.004331147 10 1 -0.000451576 -0.000899822 0.002458735 11 1 -0.000123273 0.000005524 0.000439978 12 6 -0.002292555 -0.005507842 0.007790385 13 1 -0.000021597 -0.000285754 -0.000944798 14 6 0.003361387 0.006424805 -0.006957293 15 1 0.000315102 0.000006026 0.002782101 16 1 0.000104710 -0.000025857 -0.000198385 ------------------------------------------------------------------- Cartesian Forces: Max 0.012113363 RMS 0.003587132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007534150 RMS 0.000837076 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 --- -0.01418 0.00066 0.00269 0.00404 0.00584 Eigenvalues --- 0.00605 0.00774 0.00800 0.00838 0.00868 Eigenvalues --- 0.00907 0.00925 0.00989 0.01079 0.01279 Eigenvalues --- 0.01349 0.01404 0.01668 0.02202 0.02743 Eigenvalues --- 0.03155 0.04127 0.04221 0.04417 0.05304 Eigenvalues --- 0.05733 0.06152 0.08344 0.14185 0.19066 Eigenvalues --- 0.24007 0.26390 0.27979 0.28696 0.30665 Eigenvalues --- 0.31376 0.32155 0.32973 0.36781 0.38777 Eigenvalues --- 0.39726 0.39959 Eigenvectors required to have negative eigenvalues: R18 R20 R23 R4 R9 1 -0.35968 -0.27232 -0.23442 0.21735 0.19150 R6 R17 D92 D28 D89 1 0.15770 -0.15244 0.13396 0.13040 0.13014 RFO step: Lambda0=2.481886020D-05 Lambda=-5.14721161D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.01355004 RMS(Int)= 0.00062129 Iteration 2 RMS(Cart)= 0.00035980 RMS(Int)= 0.00044275 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00044275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05093 -0.00048 0.00000 0.00646 0.00723 2.05817 R2 2.05727 0.00005 0.00000 0.00089 0.00103 2.05830 R3 2.63802 0.00115 0.00000 0.01341 0.01338 2.65140 R4 3.94449 -0.00071 0.00000 -0.10467 -0.10479 3.83970 R5 4.55704 0.00025 0.00000 0.00400 0.00358 4.56062 R6 4.78844 -0.00028 0.00000 -0.07307 -0.07301 4.71543 R7 4.54971 0.00044 0.00000 0.01717 0.01707 4.56677 R8 5.29061 0.00008 0.00000 0.04460 0.04490 5.33551 R9 4.79966 -0.00069 0.00000 -0.09054 -0.09056 4.70909 R10 2.05910 0.00005 0.00000 0.00112 0.00112 2.06023 R11 2.66843 -0.00753 0.00000 -0.05341 -0.05388 2.61455 R12 5.16698 0.00072 0.00000 -0.03696 -0.03703 5.12995 R13 5.28555 0.00177 0.00000 0.06495 0.06488 5.35043 R14 5.22859 -0.00019 0.00000 0.04960 0.04910 5.27769 R15 2.05389 0.00000 0.00000 -0.00113 -0.00109 2.05280 R16 2.05539 0.00107 0.00000 0.00253 0.00255 2.05794 R17 5.13811 0.00061 0.00000 -0.00364 -0.00322 5.13488 R18 3.94982 -0.00081 0.00000 -0.07255 -0.07271 3.87712 R19 4.57420 0.00008 0.00000 0.00656 0.00709 4.58129 R20 4.80358 0.00031 0.00000 -0.06148 -0.06173 4.74185 R21 5.22834 0.00070 0.00000 0.05953 0.05996 5.28830 R22 4.59433 -0.00015 0.00000 -0.02605 -0.02668 4.56765 R23 4.79957 -0.00111 0.00000 -0.06276 -0.06274 4.73683 R24 2.05221 -0.00046 0.00000 0.00227 0.00288 2.05509 R25 2.05568 0.00022 0.00000 0.00172 0.00163 2.05731 R26 2.63808 0.00082 0.00000 0.00634 0.00571 2.64379 R27 2.05957 0.00031 0.00000 0.00028 0.00028 2.05986 R28 2.62784 0.00450 0.00000 0.04637 0.04670 2.67454 R29 2.05147 -0.00042 0.00000 0.00470 0.00525 2.05672 R30 2.05622 -0.00036 0.00000 0.00109 0.00119 2.05741 A1 1.99280 -0.00002 0.00000 -0.01364 -0.01474 1.97806 A2 2.08105 -0.00068 0.00000 -0.02023 -0.02216 2.05889 A3 2.08980 0.00060 0.00000 0.05834 0.05839 2.14819 A4 1.38947 0.00069 0.00000 0.05216 0.05250 1.44197 A5 2.08647 0.00018 0.00000 -0.01012 -0.01111 2.07536 A6 1.50661 0.00007 0.00000 0.00010 0.00020 1.50680 A7 1.54030 -0.00005 0.00000 0.00036 0.00046 1.54076 A8 2.20708 0.00034 0.00000 0.02892 0.02908 2.23616 A9 0.75505 -0.00005 0.00000 0.00287 0.00246 0.75751 A10 1.31754 -0.00044 0.00000 -0.04963 -0.04989 1.26765 A11 2.06958 -0.00035 0.00000 -0.01398 -0.01478 2.05480 A12 2.10555 0.00093 0.00000 0.00263 0.00162 2.10717 A13 1.87592 0.00048 0.00000 -0.02144 -0.02170 1.85422 A14 2.06738 -0.00065 0.00000 -0.00778 -0.00825 2.05913 A15 1.93906 -0.00035 0.00000 -0.03248 -0.03270 1.90636 A16 1.54460 -0.00015 0.00000 -0.03060 -0.03044 1.51416 A17 1.51842 -0.00087 0.00000 -0.02348 -0.02339 1.49503 A18 1.67555 0.00093 0.00000 0.00333 0.00311 1.67865 A19 1.87479 0.00056 0.00000 -0.00906 -0.00953 1.86527 A20 1.03193 0.00088 0.00000 0.00568 0.00542 1.03735 A21 0.95179 0.00056 0.00000 -0.00134 -0.00149 0.95030 A22 2.07075 0.00010 0.00000 0.00445 0.00360 2.07435 A23 2.09464 -0.00043 0.00000 -0.01262 -0.01279 2.08185 A24 1.45928 0.00071 0.00000 0.00932 0.00944 1.46871 A25 1.75530 0.00141 0.00000 0.02461 0.02476 1.78006 A26 2.18810 0.00123 0.00000 0.03066 0.03084 2.21893 A27 1.99448 -0.00027 0.00000 -0.01666 -0.01697 1.97751 A28 2.11274 0.00017 0.00000 0.02022 0.01945 2.13219 A29 1.43527 0.00002 0.00000 0.00416 0.00392 1.43919 A30 2.29610 0.00041 0.00000 0.01021 0.01003 2.30613 A31 1.52734 -0.00066 0.00000 -0.00695 -0.00659 1.52075 A32 1.51800 -0.00022 0.00000 0.00640 0.00647 1.52447 A33 0.85258 0.00084 0.00000 0.00670 0.00641 0.85899 A34 0.83924 0.00062 0.00000 0.01216 0.01225 0.85149 A35 0.75075 -0.00019 0.00000 0.00516 0.00501 0.75576 A36 1.77601 -0.00041 0.00000 0.01411 0.01397 1.78998 A37 0.75383 -0.00005 0.00000 0.00568 0.00527 0.75910 A38 0.85234 -0.00015 0.00000 0.00200 0.00150 0.85384 A39 2.09417 0.00045 0.00000 0.05169 0.05136 2.14552 A40 1.49951 0.00027 0.00000 0.01180 0.01216 1.51168 A41 0.83771 0.00026 0.00000 0.01074 0.01059 0.84829 A42 1.39466 0.00056 0.00000 0.04325 0.04330 1.43795 A43 1.53523 0.00011 0.00000 0.00858 0.00877 1.54400 A44 2.20870 -0.00033 0.00000 0.02288 0.02296 2.23166 A45 2.28888 0.00027 0.00000 0.01682 0.01681 2.30569 A46 1.45358 -0.00062 0.00000 0.01212 0.01235 1.46593 A47 1.99549 -0.00005 0.00000 -0.01869 -0.02002 1.97547 A48 2.07349 -0.00024 0.00000 -0.00606 -0.00778 2.06572 A49 2.09082 0.00012 0.00000 -0.01647 -0.01700 2.07383 A50 1.03182 -0.00069 0.00000 -0.00565 -0.00620 1.02563 A51 0.95121 -0.00072 0.00000 -0.00416 -0.00463 0.94658 A52 1.54163 -0.00019 0.00000 -0.02431 -0.02404 1.51759 A53 1.88300 -0.00082 0.00000 -0.02742 -0.02805 1.85495 A54 1.69438 -0.00101 0.00000 -0.02437 -0.02460 1.66979 A55 1.90870 0.00026 0.00000 -0.01134 -0.01158 1.89711 A56 1.87450 -0.00084 0.00000 -0.02075 -0.02126 1.85324 A57 1.51136 0.00030 0.00000 -0.00924 -0.00914 1.50223 A58 2.06519 0.00023 0.00000 -0.00171 -0.00240 2.06279 A59 2.11517 -0.00072 0.00000 -0.01578 -0.01683 2.09833 A60 2.06205 0.00023 0.00000 -0.00170 -0.00227 2.05978 A61 0.75130 0.00025 0.00000 0.00390 0.00385 0.75515 A62 2.10005 0.00055 0.00000 0.03943 0.03968 2.13972 A63 1.53325 0.00031 0.00000 -0.01309 -0.01313 1.52013 A64 2.19265 -0.00042 0.00000 0.02113 0.02099 2.21364 A65 1.42231 0.00018 0.00000 0.02513 0.02564 1.44795 A66 1.51976 0.00072 0.00000 0.00727 0.00721 1.52696 A67 2.08231 0.00027 0.00000 -0.01391 -0.01512 2.06719 A68 2.09034 -0.00048 0.00000 -0.00870 -0.00867 2.08167 A69 1.98943 -0.00001 0.00000 -0.00575 -0.00632 1.98311 A70 1.33759 -0.00128 0.00000 -0.04677 -0.04703 1.29056 D1 -2.30371 -0.00054 0.00000 -0.03013 -0.03033 -2.33405 D2 1.35198 0.00038 0.00000 0.05725 0.05591 1.40790 D3 -0.55651 -0.00014 0.00000 -0.00647 -0.00752 -0.56403 D4 -0.84948 -0.00027 0.00000 -0.00180 -0.00275 -0.85223 D5 2.89361 -0.00044 0.00000 -0.03182 -0.03159 2.86202 D6 -0.55514 -0.00082 0.00000 -0.10352 -0.10309 -0.65823 D7 -1.70949 -0.00134 0.00000 -0.07774 -0.07678 -1.78627 D8 0.29381 0.00062 0.00000 0.06154 0.06086 0.35468 D9 3.12824 0.00024 0.00000 -0.01016 -0.01064 3.11761 D10 1.97389 -0.00028 0.00000 0.01562 0.01567 1.98957 D11 -1.66158 0.00020 0.00000 0.04505 0.04510 -1.61649 D12 1.17285 -0.00018 0.00000 -0.02665 -0.02641 1.14644 D13 0.01850 -0.00070 0.00000 -0.00088 -0.00009 0.01841 D14 -1.17749 0.00081 0.00000 -0.01175 -0.01184 -1.18934 D15 -1.64545 0.00066 0.00000 -0.01004 -0.01007 -1.65552 D16 3.11915 0.00017 0.00000 -0.01599 -0.01607 3.10308 D17 -1.08518 0.00022 0.00000 -0.03039 -0.02975 -1.11493 D18 0.53839 0.00096 0.00000 0.08074 0.08102 0.61941 D19 3.13776 -0.00033 0.00000 0.02557 0.02576 -3.11967 D20 -0.79053 0.00048 0.00000 0.03940 0.03926 -0.75126 D21 -1.22763 -0.00030 0.00000 0.03839 0.03841 -1.18922 D22 -1.23268 -0.00002 0.00000 0.04963 0.04997 -1.18271 D23 -2.90999 0.00063 0.00000 0.00806 0.00823 -2.90176 D24 -0.31062 -0.00066 0.00000 -0.04711 -0.04703 -0.35765 D25 2.04428 0.00016 0.00000 -0.03329 -0.03353 2.01075 D26 1.60718 -0.00062 0.00000 -0.03430 -0.03439 1.57279 D27 1.60212 -0.00034 0.00000 -0.02305 -0.02282 1.57930 D28 1.31461 0.00069 0.00000 0.04823 0.04865 1.36327 D29 -2.36920 -0.00060 0.00000 -0.00694 -0.00660 -2.37581 D30 -0.01431 0.00022 0.00000 0.00688 0.00690 -0.00740 D31 -0.45140 -0.00056 0.00000 0.00587 0.00604 -0.44536 D32 -0.45646 -0.00028 0.00000 0.01712 0.01761 -0.43885 D33 1.66318 0.00073 0.00000 0.05330 0.05317 1.71635 D34 -2.02064 -0.00056 0.00000 -0.00187 -0.00209 -2.02273 D35 0.33426 0.00026 0.00000 0.01195 0.01141 0.34567 D36 -0.10284 -0.00052 0.00000 0.01094 0.01055 -0.09228 D37 -0.10790 -0.00024 0.00000 0.02219 0.02212 -0.08578 D38 2.46055 -0.00021 0.00000 0.00159 0.00144 2.46199 D39 1.43181 -0.00010 0.00000 -0.00034 -0.00017 1.43163 D40 1.98604 0.00027 0.00000 0.00971 0.01014 1.99619 D41 -2.13013 -0.00005 0.00000 0.00601 0.00621 -2.12392 D42 -1.66463 -0.00059 0.00000 -0.01794 -0.01826 -1.68289 D43 -2.69337 -0.00047 0.00000 -0.01987 -0.01988 -2.71325 D44 -2.13913 -0.00011 0.00000 -0.00982 -0.00957 -2.14870 D45 0.02788 -0.00043 0.00000 -0.01351 -0.01350 0.01438 D46 -2.55242 -0.00057 0.00000 -0.00151 -0.00168 -2.55410 D47 2.70202 -0.00045 0.00000 -0.00344 -0.00329 2.69873 D48 -3.02693 -0.00009 0.00000 0.00661 0.00702 -3.01991 D49 -0.85991 -0.00041 0.00000 0.00291 0.00309 -0.85682 D50 -0.93757 0.00016 0.00000 0.02720 0.02760 -0.90997 D51 1.12365 0.00103 0.00000 0.02223 0.02178 1.14544 D52 -3.08157 0.00042 0.00000 -0.00276 -0.00294 -3.08451 D53 1.16254 0.00056 0.00000 0.02255 0.02265 1.18519 D54 1.62567 0.00002 0.00000 0.01804 0.01773 1.64340 D55 0.85969 0.00019 0.00000 -0.00651 -0.00678 0.85291 D56 0.02808 -0.00044 0.00000 -0.01388 -0.01373 0.01435 D57 2.18179 -0.00058 0.00000 -0.03237 -0.03241 2.14938 D58 3.04110 0.00049 0.00000 -0.01015 -0.01052 3.03058 D59 2.20949 -0.00014 0.00000 -0.01752 -0.01747 2.19202 D60 -1.91999 -0.00029 0.00000 -0.03601 -0.03615 -1.95614 D61 2.48976 0.00138 0.00000 0.02423 0.02410 2.51386 D62 1.65815 0.00075 0.00000 0.01687 0.01715 1.67530 D63 -2.47133 0.00060 0.00000 -0.00163 -0.00153 -2.47286 D64 -2.76994 0.00039 0.00000 0.02232 0.02212 -2.74782 D65 2.68164 -0.00025 0.00000 0.01495 0.01517 2.69681 D66 -1.44784 -0.00039 0.00000 -0.00354 -0.00351 -1.45135 D67 -0.88778 -0.00026 0.00000 -0.00783 -0.00751 -0.89529 D68 0.40048 0.00027 0.00000 0.01166 0.01164 0.41212 D69 0.03606 0.00050 0.00000 0.01871 0.01870 0.05475 D70 -1.63312 0.00053 0.00000 0.04224 0.04242 -1.59070 D71 1.19995 -0.00039 0.00000 -0.02860 -0.02804 1.17190 D72 0.37255 0.00022 0.00000 0.01242 0.01231 0.38487 D73 0.00813 0.00044 0.00000 0.01947 0.01937 0.02750 D74 -1.66105 0.00048 0.00000 0.04300 0.04309 -1.61795 D75 1.17202 -0.00044 0.00000 -0.02784 -0.02737 1.14465 D76 -0.01451 0.00027 0.00000 0.00736 0.00719 -0.00732 D77 -0.37894 0.00049 0.00000 0.01441 0.01425 -0.36468 D78 -2.04811 0.00053 0.00000 0.03794 0.03797 -2.01014 D79 0.78495 -0.00040 0.00000 -0.03290 -0.03249 0.75247 D80 -1.35756 -0.00014 0.00000 -0.05923 -0.05940 -1.41696 D81 -1.72199 0.00008 0.00000 -0.05218 -0.05234 -1.77432 D82 2.89202 0.00011 0.00000 -0.02864 -0.02862 2.86341 D83 -0.55810 -0.00081 0.00000 -0.09948 -0.09908 -0.65717 D84 2.32607 0.00022 0.00000 0.02967 0.02921 2.35529 D85 1.96165 0.00044 0.00000 0.03671 0.03627 1.99792 D86 0.29247 0.00047 0.00000 0.06025 0.05999 0.35247 D87 3.12554 -0.00045 0.00000 -0.01059 -0.01046 3.11507 D88 -0.11126 0.00078 0.00000 0.03124 0.03098 -0.08028 D89 1.65437 0.00096 0.00000 0.07035 0.06983 1.72419 D90 -2.02644 0.00053 0.00000 0.01045 0.01026 -2.01618 D91 -1.23570 0.00108 0.00000 0.05598 0.05574 -1.17996 D92 0.52993 0.00126 0.00000 0.09509 0.09459 0.62451 D93 3.13231 0.00083 0.00000 0.03519 0.03503 -3.11585 D94 1.59790 0.00016 0.00000 -0.01473 -0.01461 1.58329 D95 -2.91966 0.00034 0.00000 0.02438 0.02423 -2.89543 D96 -0.31728 -0.00009 0.00000 -0.03552 -0.03533 -0.35261 D97 0.52001 -0.00097 0.00000 0.01056 0.01138 0.53139 D98 0.85763 -0.00113 0.00000 -0.00844 -0.00812 0.84951 D99 -1.34610 -0.00081 0.00000 -0.04473 -0.04401 -1.39011 D100 2.30510 -0.00025 0.00000 0.01257 0.01283 2.31793 Item Value Threshold Converged? Maximum Force 0.007534 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.057317 0.001800 NO RMS Displacement 0.013598 0.001200 NO Predicted change in Energy=-2.536435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978380 2.202088 -0.069272 2 1 0 -0.516064 1.282787 -0.426151 3 1 0 -2.062575 2.208427 -0.173457 4 6 0 -0.273410 3.402918 -0.241326 5 1 0 -0.827485 4.335970 -0.136429 6 6 0 1.101217 3.443732 -0.089744 7 1 0 1.689347 2.587755 -0.408251 8 1 0 1.622233 4.392624 -0.208480 9 6 0 -0.758622 1.827755 1.915703 10 1 0 -1.355411 2.665423 2.269010 11 1 0 -1.262277 0.868282 2.020437 12 6 0 0.629174 1.882891 2.083839 13 1 0 1.197521 0.958537 1.980310 14 6 0 1.318242 3.108578 1.922709 15 1 0 0.829209 4.024816 2.248131 16 1 0 2.401146 3.129009 2.033372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089135 0.000000 3 H 1.089207 1.819989 0.000000 4 C 1.403060 2.141961 2.152330 0.000000 5 H 2.140264 3.082669 2.460336 1.090224 0.000000 6 C 2.422153 2.720009 3.397435 1.383561 2.125596 7 H 2.716692 2.562635 3.778351 2.131846 3.076456 8 H 3.403089 3.780315 4.283661 2.138705 2.451432 9 C 2.031882 2.416631 2.491946 2.714653 3.241470 10 H 2.413378 3.143259 2.583518 2.831326 2.975830 11 H 2.495299 2.591224 2.692514 3.538051 4.106820 12 C 2.705921 2.823428 3.528013 2.920879 3.615113 13 H 3.237553 2.971963 4.102336 3.615840 4.470826 14 C 3.172410 3.495044 4.078493 2.702413 3.217248 15 H 3.458334 4.059590 4.186379 2.792834 2.920202 16 H 4.086745 4.238856 5.063829 3.521721 4.072940 6 7 8 9 10 6 C 0.000000 7 H 1.086296 0.000000 8 H 1.089014 1.817130 0.000000 9 C 3.176823 3.459901 4.093798 0.000000 10 H 3.493495 4.055158 4.241172 1.087506 0.000000 11 H 4.083125 4.191324 5.070449 1.088681 1.816640 12 C 2.717263 2.798448 3.541138 1.399032 2.141314 13 H 3.235830 2.932826 4.094403 2.141544 3.084521 14 C 2.051681 2.417095 2.506622 2.440066 2.732166 15 H 2.424316 3.140278 2.607510 2.731079 2.573120 16 H 2.509280 2.600218 2.688741 3.419245 3.792381 11 12 13 14 15 11 H 0.000000 12 C 2.147333 0.000000 13 H 2.461780 1.090030 0.000000 14 C 3.418707 1.415305 2.154198 0.000000 15 H 3.793398 2.157510 3.099911 1.088368 0.000000 16 H 4.304848 2.166850 2.482433 1.088735 1.821971 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 0.903713 -1.274602 0.242508 2 1 0 0.764319 -1.347227 1.320241 3 1 0 1.188424 -2.218605 -0.220277 4 6 0 1.428767 -0.080411 -0.274025 5 1 0 1.815247 -0.095192 -1.293340 6 6 0 1.070448 1.141685 0.266650 7 1 0 0.900850 1.211711 1.337337 8 1 0 1.476218 2.055031 -0.165902 9 6 0 -1.064465 -1.153929 -0.247653 10 1 0 -0.932025 -1.238493 -1.323747 11 1 0 -1.465084 -2.058231 0.207284 12 6 0 -1.433999 0.087617 0.280833 13 1 0 -1.820611 0.119154 1.299510 14 6 0 -0.905723 1.280891 -0.266987 15 1 0 -0.734790 1.327000 -1.340859 16 1 0 -1.184993 2.237349 0.171807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5207617 3.9315403 2.4177944 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3991074604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556083159 A.U. after 13 cycles Convg = 0.5638D-08 -V/T = 2.0101 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 -0.000447567 -0.002559800 0.002634492 2 1 -0.000920415 0.000372893 0.000447313 3 1 0.000205735 -0.000150116 -0.000188955 4 6 -0.013565407 0.000550369 -0.003185254 5 1 -0.000267040 0.000278667 0.000246567 6 6 0.013772914 0.001584864 0.003035442 7 1 0.000669325 -0.000408341 -0.000728461 8 1 0.000153519 -0.000017651 0.000259797 9 6 -0.003485374 0.000307151 -0.004359348 10 1 -0.000301028 0.000035336 0.000056142 11 1 -0.000289144 -0.000198250 -0.000094754 12 6 0.009509108 0.011818400 0.002198587 13 1 0.000341618 0.000243656 -0.000492530 14 6 -0.005863125 -0.010766109 -0.000193093 15 1 0.000587809 -0.000780249 0.000258492 16 1 -0.000100929 -0.000310820 0.000105562 ------------------------------------------------------------------- Cartesian Forces: Max 0.013772914 RMS 0.004159827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009999326 RMS 0.001177037 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 --- -0.01474 -0.00342 0.00270 0.00402 0.00587 Eigenvalues --- 0.00599 0.00772 0.00798 0.00839 0.00865 Eigenvalues --- 0.00915 0.00929 0.00985 0.01073 0.01272 Eigenvalues --- 0.01375 0.01473 0.01659 0.02188 0.02696 Eigenvalues --- 0.03131 0.04062 0.04146 0.04364 0.05270 Eigenvalues --- 0.05649 0.06057 0.08212 0.16511 0.19368 Eigenvalues --- 0.23761 0.26028 0.27699 0.28506 0.30543 Eigenvalues --- 0.31234 0.32031 0.32928 0.36630 0.38724 Eigenvalues --- 0.39728 0.39927 Eigenvectors required to have negative eigenvalues: R18 R4 R9 R20 R23 1 -0.31475 0.26631 0.23179 -0.22750 -0.19960 R6 D19 D80 R17 D6 1 0.19486 -0.13900 0.13639 -0.13216 0.12586 RFO step: Lambda0=1.329333206D-04 Lambda=-6.03753666D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.01264727 RMS(Int)= 0.00052469 Iteration 2 RMS(Cart)= 0.00028385 RMS(Int)= 0.00033202 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00033202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05817 0.00012 0.00000 -0.00154 -0.00149 2.05667 R2 2.05830 0.00012 0.00000 -0.00038 -0.00049 2.05781 R3 2.65140 0.00099 0.00000 0.00530 0.00544 2.65684 R4 3.83970 -0.00063 0.00000 -0.08260 -0.08261 3.75710 R5 4.56062 -0.00046 0.00000 -0.02542 -0.02560 4.53503 R6 4.71543 -0.00046 0.00000 -0.06933 -0.06931 4.64612 R7 4.56677 -0.00084 0.00000 -0.04185 -0.04195 4.52482 R8 5.33551 0.00223 0.00000 0.00798 0.00802 5.34353 R9 4.70909 -0.00037 0.00000 -0.06602 -0.06593 4.64316 R10 2.06023 0.00040 0.00000 0.00019 0.00019 2.06041 R11 2.61455 0.01000 0.00000 0.05563 0.05525 2.66980 R12 5.12995 -0.00053 0.00000 -0.04911 -0.04895 5.08100 R13 5.35043 -0.00060 0.00000 -0.00198 -0.00167 5.34876 R14 5.27769 0.00148 0.00000 0.04609 0.04679 5.32448 R15 2.05280 0.00011 0.00000 0.00502 0.00523 2.05803 R16 2.05794 -0.00118 0.00000 -0.00132 -0.00153 2.05641 R17 5.13488 -0.00153 0.00000 -0.05966 -0.06062 5.07426 R18 3.87712 -0.00003 0.00000 -0.11980 -0.11995 3.75716 R19 4.58129 -0.00033 0.00000 -0.03152 -0.03190 4.54939 R20 4.74185 -0.00119 0.00000 -0.11053 -0.11069 4.63116 R21 5.28830 -0.00010 0.00000 0.02973 0.02959 5.31789 R22 4.56765 0.00008 0.00000 -0.03937 -0.03898 4.52867 R23 4.73683 0.00116 0.00000 -0.08730 -0.08716 4.64967 R24 2.05509 0.00020 0.00000 0.00312 0.00322 2.05831 R25 2.05731 0.00050 0.00000 0.00176 0.00173 2.05904 R26 2.64379 0.00372 0.00000 0.01257 0.01258 2.65637 R27 2.05986 0.00002 0.00000 0.00082 0.00082 2.06068 R28 2.67454 -0.00812 0.00000 -0.04010 -0.03985 2.63469 R29 2.05672 0.00077 0.00000 0.00258 0.00270 2.05942 R30 2.05741 0.00079 0.00000 0.00214 0.00227 2.05968 A1 1.97806 0.00006 0.00000 -0.01597 -0.01594 1.96212 A2 2.05889 0.00051 0.00000 0.00612 0.00548 2.06437 A3 2.14819 -0.00014 0.00000 0.01984 0.01968 2.16786 A4 1.44197 -0.00029 0.00000 0.01050 0.01045 1.45242 A5 2.07536 -0.00027 0.00000 -0.01060 -0.01071 2.06465 A6 1.50680 -0.00017 0.00000 0.00203 0.00207 1.50887 A7 1.54076 -0.00001 0.00000 0.00108 0.00110 1.54186 A8 2.23616 -0.00016 0.00000 0.01685 0.01698 2.25314 A9 0.75751 0.00011 0.00000 0.00601 0.00593 0.76343 A10 1.26765 0.00044 0.00000 -0.01909 -0.01902 1.24863 A11 2.05480 0.00027 0.00000 -0.00275 -0.00336 2.05143 A12 2.10717 -0.00118 0.00000 -0.01518 -0.01588 2.09128 A13 1.85422 -0.00112 0.00000 -0.02272 -0.02320 1.83102 A14 2.05913 0.00067 0.00000 -0.00332 -0.00389 2.05524 A15 1.90636 -0.00005 0.00000 -0.01864 -0.01878 1.88758 A16 1.51416 -0.00014 0.00000 -0.02022 -0.02027 1.49389 A17 1.49503 0.00113 0.00000 -0.00445 -0.00444 1.49059 A18 1.67865 -0.00101 0.00000 -0.01975 -0.01995 1.65870 A19 1.86527 -0.00065 0.00000 -0.02488 -0.02507 1.84019 A20 1.03735 -0.00110 0.00000 -0.00710 -0.00746 1.02990 A21 0.95030 -0.00046 0.00000 -0.00529 -0.00556 0.94474 A22 2.07435 -0.00014 0.00000 -0.01789 -0.01893 2.05542 A23 2.08185 0.00020 0.00000 -0.01223 -0.01260 2.06926 A24 1.46871 -0.00025 0.00000 0.01120 0.01139 1.48010 A25 1.78006 -0.00140 0.00000 0.01604 0.01567 1.79573 A26 2.21893 -0.00100 0.00000 0.02759 0.02755 2.24648 A27 1.97751 0.00011 0.00000 -0.00746 -0.00851 1.96901 A28 2.13219 0.00030 0.00000 0.03849 0.03856 2.17075 A29 1.43919 0.00027 0.00000 0.02548 0.02566 1.46485 A30 2.30613 -0.00072 0.00000 0.00677 0.00663 2.31276 A31 1.52075 0.00099 0.00000 0.00457 0.00473 1.52548 A32 1.52447 0.00054 0.00000 0.01092 0.01107 1.53554 A33 0.85899 -0.00146 0.00000 -0.00430 -0.00456 0.85442 A34 0.85149 -0.00110 0.00000 0.00502 0.00506 0.85655 A35 0.75576 0.00034 0.00000 0.01001 0.00978 0.76554 A36 1.78998 0.00051 0.00000 0.01592 0.01604 1.80602 A37 0.75910 0.00016 0.00000 0.00491 0.00493 0.76403 A38 0.85384 0.00049 0.00000 0.01122 0.01119 0.86503 A39 2.14552 0.00009 0.00000 0.02897 0.02891 2.17443 A40 1.51168 -0.00019 0.00000 -0.00287 -0.00286 1.50881 A41 0.84829 0.00024 0.00000 0.00846 0.00850 0.85680 A42 1.43795 -0.00021 0.00000 0.02025 0.02014 1.45810 A43 1.54400 -0.00013 0.00000 -0.00093 -0.00096 1.54303 A44 2.23166 0.00056 0.00000 0.02197 0.02212 2.25378 A45 2.30569 0.00022 0.00000 0.00828 0.00826 2.31395 A46 1.46593 0.00036 0.00000 0.01389 0.01395 1.47988 A47 1.97547 -0.00041 0.00000 -0.01319 -0.01354 1.96193 A48 2.06572 0.00019 0.00000 -0.00668 -0.00732 2.05840 A49 2.07383 -0.00003 0.00000 -0.00754 -0.00771 2.06612 A50 1.02563 0.00119 0.00000 0.01613 0.01600 1.04163 A51 0.94658 0.00126 0.00000 0.00976 0.00967 0.95624 A52 1.51759 0.00023 0.00000 -0.02327 -0.02327 1.49432 A53 1.85495 0.00098 0.00000 -0.01268 -0.01313 1.84181 A54 1.66979 0.00088 0.00000 -0.00523 -0.00531 1.66448 A55 1.89711 -0.00047 0.00000 -0.01290 -0.01294 1.88417 A56 1.85324 0.00056 0.00000 -0.01185 -0.01211 1.84113 A57 1.50223 -0.00052 0.00000 -0.01377 -0.01352 1.48871 A58 2.06279 -0.00032 0.00000 -0.01304 -0.01339 2.04940 A59 2.09833 0.00081 0.00000 -0.00463 -0.00575 2.09259 A60 2.05978 -0.00046 0.00000 -0.00317 -0.00359 2.05619 A61 0.75515 -0.00030 0.00000 0.01004 0.00979 0.76494 A62 2.13972 -0.00037 0.00000 0.04573 0.04562 2.18534 A63 1.52013 -0.00046 0.00000 -0.00741 -0.00746 1.51267 A64 2.21364 0.00151 0.00000 0.04257 0.04306 2.25670 A65 1.44795 -0.00007 0.00000 0.02970 0.02964 1.47759 A66 1.52696 -0.00095 0.00000 -0.00081 -0.00091 1.52605 A67 2.06719 -0.00055 0.00000 -0.02174 -0.02327 2.04392 A68 2.08167 0.00049 0.00000 -0.00786 -0.00860 2.07307 A69 1.98311 -0.00036 0.00000 -0.01436 -0.01543 1.96769 A70 1.29056 0.00122 0.00000 -0.03823 -0.03851 1.25205 D1 -2.33405 -0.00042 0.00000 -0.01625 -0.01606 -2.35011 D2 1.40790 -0.00079 0.00000 0.01966 0.01994 1.42784 D3 -0.56403 -0.00068 0.00000 -0.01423 -0.01437 -0.57841 D4 -0.85223 -0.00057 0.00000 -0.00770 -0.00775 -0.85998 D5 2.86202 0.00057 0.00000 0.00135 0.00123 2.86325 D6 -0.65823 0.00003 0.00000 -0.06142 -0.06123 -0.71946 D7 -1.78627 0.00138 0.00000 -0.01717 -0.01752 -1.80379 D8 0.35468 0.00005 0.00000 0.04070 0.04069 0.39537 D9 3.11761 -0.00049 0.00000 -0.02207 -0.02177 3.09584 D10 1.98957 0.00085 0.00000 0.02218 0.02194 2.01151 D11 -1.61649 0.00051 0.00000 0.03481 0.03488 -1.58160 D12 1.14644 -0.00003 0.00000 -0.02795 -0.02758 1.11886 D13 0.01841 0.00131 0.00000 0.01630 0.01613 0.03453 D14 -1.18934 -0.00138 0.00000 -0.00446 -0.00450 -1.19384 D15 -1.65552 -0.00109 0.00000 0.00006 0.00033 -1.65520 D16 3.10308 -0.00026 0.00000 0.00051 0.00071 3.10379 D17 -1.11493 -0.00057 0.00000 -0.01109 -0.01076 -1.12568 D18 0.61941 0.00048 0.00000 0.08993 0.08936 0.70877 D19 -3.11967 0.00081 0.00000 0.01963 0.01959 -3.10008 D20 -0.75126 -0.00016 0.00000 0.03051 0.03016 -0.72111 D21 -1.18922 0.00135 0.00000 0.04144 0.04114 -1.14809 D22 -1.18271 0.00095 0.00000 0.04847 0.04848 -1.13423 D23 -2.90176 -0.00014 0.00000 0.02712 0.02687 -2.87489 D24 -0.35765 0.00019 0.00000 -0.04317 -0.04290 -0.40055 D25 2.01075 -0.00078 0.00000 -0.03230 -0.03234 1.97842 D26 1.57279 0.00073 0.00000 -0.02137 -0.02136 1.55144 D27 1.57930 0.00033 0.00000 -0.01433 -0.01401 1.56529 D28 1.36327 0.00031 0.00000 0.06327 0.06297 1.42624 D29 -2.37581 0.00064 0.00000 -0.00703 -0.00680 -2.38261 D30 -0.00740 -0.00033 0.00000 0.00385 0.00376 -0.00364 D31 -0.44536 0.00118 0.00000 0.01478 0.01474 -0.43062 D32 -0.43885 0.00078 0.00000 0.02181 0.02209 -0.41676 D33 1.71635 0.00014 0.00000 0.06629 0.06588 1.78223 D34 -2.02273 0.00048 0.00000 -0.00400 -0.00389 -2.02662 D35 0.34567 -0.00049 0.00000 0.00687 0.00667 0.35235 D36 -0.09228 0.00102 0.00000 0.01780 0.01765 -0.07463 D37 -0.08578 0.00062 0.00000 0.02484 0.02500 -0.06078 D38 2.46199 0.00019 0.00000 0.00442 0.00441 2.46640 D39 1.43163 0.00032 0.00000 0.00724 0.00715 1.43878 D40 1.99619 -0.00005 0.00000 0.00473 0.00474 2.00092 D41 -2.12392 0.00037 0.00000 0.01206 0.01218 -2.11174 D42 -1.68289 0.00043 0.00000 -0.01536 -0.01519 -1.69809 D43 -2.71325 0.00056 0.00000 -0.01254 -0.01246 -2.72571 D44 -2.14870 0.00019 0.00000 -0.01505 -0.01487 -2.16357 D45 0.01438 0.00062 0.00000 -0.00771 -0.00743 0.00695 D46 -2.55410 0.00107 0.00000 0.00836 0.00838 -2.54572 D47 2.69873 0.00120 0.00000 0.01119 0.01112 2.70984 D48 -3.01991 0.00083 0.00000 0.00867 0.00871 -3.01120 D49 -0.85682 0.00126 0.00000 0.01601 0.01615 -0.84068 D50 -0.90997 -0.00005 0.00000 0.01811 0.01801 -0.89196 D51 1.14544 -0.00087 0.00000 0.00936 0.00977 1.15521 D52 -3.08451 -0.00033 0.00000 0.00368 0.00374 -3.08077 D53 1.18519 0.00011 0.00000 0.02072 0.02085 1.20605 D54 1.64340 0.00062 0.00000 0.02506 0.02521 1.66862 D55 0.85291 -0.00074 0.00000 -0.01675 -0.01652 0.83639 D56 0.01435 0.00062 0.00000 -0.00764 -0.00739 0.00697 D57 2.14938 0.00052 0.00000 -0.02877 -0.02863 2.12075 D58 3.03058 -0.00108 0.00000 -0.01940 -0.01949 3.01109 D59 2.19202 0.00029 0.00000 -0.01029 -0.01036 2.18166 D60 -1.95614 0.00018 0.00000 -0.03142 -0.03160 -1.98774 D61 2.51386 -0.00214 0.00000 0.00115 0.00151 2.51537 D62 1.67530 -0.00078 0.00000 0.01026 0.01065 1.68595 D63 -2.47286 -0.00088 0.00000 -0.01087 -0.01060 -2.48346 D64 -2.74782 -0.00040 0.00000 0.01504 0.01512 -2.73269 D65 2.69681 0.00096 0.00000 0.02415 0.02426 2.72106 D66 -1.45135 0.00086 0.00000 0.00302 0.00301 -1.44834 D67 -0.89529 0.00049 0.00000 0.01905 0.01952 -0.87577 D68 0.41212 -0.00003 0.00000 0.00944 0.00949 0.42161 D69 0.05475 -0.00033 0.00000 0.00554 0.00593 0.06068 D70 -1.59070 0.00008 0.00000 0.03275 0.03265 -1.55805 D71 1.17190 0.00007 0.00000 -0.02877 -0.02873 1.14317 D72 0.38487 -0.00013 0.00000 0.00928 0.00929 0.39415 D73 0.02750 -0.00043 0.00000 0.00537 0.00572 0.03323 D74 -1.61795 -0.00002 0.00000 0.03259 0.03244 -1.58551 D75 1.14465 -0.00003 0.00000 -0.02893 -0.02894 1.11572 D76 -0.00732 -0.00035 0.00000 0.00367 0.00366 -0.00366 D77 -0.36468 -0.00064 0.00000 -0.00024 0.00010 -0.36459 D78 -2.01014 -0.00023 0.00000 0.02698 0.02681 -1.98332 D79 0.75247 -0.00024 0.00000 -0.03454 -0.03456 0.71790 D80 -1.41696 -0.00041 0.00000 -0.03041 -0.03034 -1.44730 D81 -1.77432 -0.00071 0.00000 -0.03432 -0.03390 -1.80823 D82 2.86341 -0.00030 0.00000 -0.00710 -0.00718 2.85622 D83 -0.65717 -0.00031 0.00000 -0.06862 -0.06856 -0.72574 D84 2.35529 0.00015 0.00000 0.02003 0.01995 2.37524 D85 1.99792 -0.00015 0.00000 0.01612 0.01639 2.01431 D86 0.35247 0.00026 0.00000 0.04334 0.04311 0.39558 D87 3.11507 0.00025 0.00000 -0.01818 -0.01827 3.09680 D88 -0.08028 -0.00099 0.00000 0.01488 0.01496 -0.06532 D89 1.72419 -0.00048 0.00000 0.06968 0.06910 1.79329 D90 -2.01618 -0.00136 0.00000 -0.01363 -0.01365 -2.02982 D91 -1.17996 -0.00034 0.00000 0.04265 0.04283 -1.13712 D92 0.62451 0.00018 0.00000 0.09746 0.09698 0.72149 D93 -3.11585 -0.00071 0.00000 0.01414 0.01423 -3.10162 D94 1.58329 -0.00032 0.00000 -0.02086 -0.02087 1.56242 D95 -2.89543 0.00020 0.00000 0.03394 0.03328 -2.86215 D96 -0.35261 -0.00069 0.00000 -0.04937 -0.04947 -0.40208 D97 0.53139 0.00149 0.00000 0.02303 0.02437 0.55577 D98 0.84951 0.00141 0.00000 0.01436 0.01473 0.86424 D99 -1.39011 -0.00016 0.00000 -0.04714 -0.04634 -1.43644 D100 2.31793 0.00039 0.00000 0.02933 0.02910 2.34703 Item Value Threshold Converged? Maximum Force 0.009999 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.060192 0.001800 NO RMS Displacement 0.012664 0.001200 NO Predicted change in Energy=-2.165239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974638 2.189349 -0.052451 2 1 0 -0.522278 1.269145 -0.417265 3 1 0 -2.057850 2.192328 -0.164043 4 6 0 -0.281028 3.396288 -0.249586 5 1 0 -0.840354 4.324514 -0.129764 6 6 0 1.118076 3.441850 -0.058711 7 1 0 1.706925 2.599273 -0.418406 8 1 0 1.628712 4.395301 -0.178575 9 6 0 -0.761389 1.846249 1.894245 10 1 0 -1.361391 2.676054 2.265466 11 1 0 -1.262434 0.885912 2.012263 12 6 0 0.630013 1.901973 2.086233 13 1 0 1.190762 0.974166 1.968567 14 6 0 1.310939 3.102811 1.890857 15 1 0 0.835319 4.009716 2.263642 16 1 0 2.394482 3.116662 2.007929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088344 0.000000 3 H 1.088948 1.809521 0.000000 4 C 1.405937 2.147336 2.148006 0.000000 5 H 2.140781 3.085305 2.455542 1.090324 0.000000 6 C 2.438904 2.745900 3.414514 1.412799 2.149324 7 H 2.737287 2.595879 3.795238 2.148416 3.090049 8 H 3.414611 3.802181 4.294652 2.156427 2.470563 9 C 1.988169 2.394431 2.457057 2.688750 3.200726 10 H 2.399832 3.143333 2.573239 2.830442 2.953985 11 H 2.458621 2.568522 2.660022 3.518679 4.073134 12 C 2.689137 2.827675 3.517478 2.918736 3.597406 13 H 3.201584 2.951900 4.072520 3.599033 4.444464 14 C 3.136036 3.471374 4.049732 2.683651 3.194297 15 H 3.457451 4.067069 4.191297 2.817594 2.938600 16 H 4.056605 4.219286 5.039356 3.511825 4.061133 6 7 8 9 10 6 C 0.000000 7 H 1.089064 0.000000 8 H 1.088203 1.813657 0.000000 9 C 3.145214 3.465253 4.062861 0.000000 10 H 3.483676 4.077208 4.227276 1.089212 0.000000 11 H 4.060614 4.202482 5.047208 1.089597 1.810666 12 C 2.685184 2.814104 3.513323 1.405691 2.144065 13 H 3.194465 2.933435 4.062781 2.139380 3.081892 14 C 1.988205 2.396466 2.460500 2.423531 2.731996 15 H 2.407436 3.153162 2.596647 2.714133 2.569862 16 H 2.450706 2.574399 2.646153 3.403880 3.790388 11 12 13 14 15 11 H 0.000000 12 C 2.149234 0.000000 13 H 2.455172 1.090463 0.000000 14 C 3.398769 1.394218 2.133450 0.000000 15 H 3.771194 2.125136 3.070500 1.089798 0.000000 16 H 4.283608 2.143584 2.457800 1.089937 1.814916 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 0.941584 -1.232709 0.251772 2 1 0 0.815369 -1.316148 1.329548 3 1 0 1.276038 -2.165050 -0.200654 4 6 0 1.435841 -0.024101 -0.269414 5 1 0 1.807871 -0.031783 -1.294276 6 6 0 0.981054 1.205871 0.256266 7 1 0 0.850885 1.279482 1.335014 8 1 0 1.347374 2.128992 -0.188530 9 6 0 -0.982594 -1.198862 -0.247435 10 1 0 -0.865299 -1.288424 -1.326602 11 1 0 -1.351988 -2.117254 0.207897 12 6 0 -1.432791 0.029664 0.266386 13 1 0 -1.806897 0.038812 1.290628 14 6 0 -0.939740 1.224272 -0.256735 15 1 0 -0.820807 1.281025 -1.338536 16 1 0 -1.272669 2.165532 0.180473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5263402 4.0242079 2.4494757 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3196733929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556665028 A.U. after 13 cycles Convg = 0.4584D-08 -V/T = 2.0101 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 -0.000755689 0.000125403 0.001029707 2 1 0.000616635 -0.000066139 0.000606179 3 1 -0.000597857 0.000093536 -0.000024907 4 6 0.005597639 -0.000250617 0.001225185 5 1 0.000293083 0.000298396 -0.000325044 6 6 -0.006570189 -0.000617353 0.000277329 7 1 0.000039780 0.000302070 0.000792323 8 1 0.000284147 0.000839275 -0.000051014 9 6 -0.001659756 -0.000739631 0.000046753 10 1 0.000079589 0.000194606 -0.001202151 11 1 -0.000011867 -0.000179884 -0.000057151 12 6 -0.003538350 -0.009144821 -0.000896885 13 1 0.000157938 -0.000360186 0.000127559 14 6 0.005175195 0.008732108 0.000264941 15 1 0.001068392 0.000782644 -0.002129219 16 1 -0.000178692 -0.000009406 0.000316394 ------------------------------------------------------------------- Cartesian Forces: Max 0.009144821 RMS 0.002468772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006968991 RMS 0.000741284 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 --- -0.01632 -0.00153 0.00271 0.00418 0.00595 Eigenvalues --- 0.00617 0.00778 0.00806 0.00847 0.00862 Eigenvalues --- 0.00911 0.00927 0.00982 0.01080 0.01279 Eigenvalues --- 0.01378 0.01515 0.01652 0.02168 0.02675 Eigenvalues --- 0.03108 0.03994 0.04107 0.04309 0.05212 Eigenvalues --- 0.05578 0.05970 0.08100 0.18203 0.20158 Eigenvalues --- 0.23720 0.25773 0.27545 0.28233 0.30492 Eigenvalues --- 0.31145 0.31923 0.32930 0.36551 0.38652 Eigenvalues --- 0.39727 0.39900 Eigenvectors required to have negative eigenvalues: R18 R20 R23 R4 R9 1 -0.38031 -0.27788 -0.25465 0.19120 0.16914 R17 R19 A28 R6 D28 1 -0.15964 -0.14139 0.13483 0.13283 0.13225 RFO step: Lambda0=4.919057789D-05 Lambda=-2.29135302D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.01463297 RMS(Int)= 0.00042051 Iteration 2 RMS(Cart)= 0.00023551 RMS(Int)= 0.00027253 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00027253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05667 0.00020 0.00000 0.00329 0.00360 2.06027 R2 2.05781 0.00052 0.00000 0.00148 0.00139 2.05921 R3 2.65684 0.00050 0.00000 0.00835 0.00831 2.66515 R4 3.75710 -0.00047 0.00000 -0.12683 -0.12699 3.63010 R5 4.53503 -0.00046 0.00000 -0.05102 -0.05119 4.48384 R6 4.64612 -0.00019 0.00000 -0.09835 -0.09820 4.54792 R7 4.52482 -0.00031 0.00000 -0.05380 -0.05371 4.47111 R8 5.34353 -0.00072 0.00000 -0.02893 -0.02889 5.31464 R9 4.64316 -0.00015 0.00000 -0.10370 -0.10364 4.53953 R10 2.06041 0.00007 0.00000 0.00059 0.00059 2.06101 R11 2.66980 -0.00379 0.00000 -0.01278 -0.01245 2.65735 R12 5.08100 0.00058 0.00000 -0.06453 -0.06480 5.01621 R13 5.34876 0.00039 0.00000 -0.00728 -0.00723 5.34153 R14 5.32448 -0.00007 0.00000 0.00112 0.00113 5.32561 R15 2.05803 0.00019 0.00000 0.00175 0.00199 2.06003 R16 2.05641 0.00163 0.00000 0.00501 0.00527 2.06167 R17 5.07426 0.00140 0.00000 -0.03311 -0.03327 5.04099 R18 3.75716 -0.00047 0.00000 -0.06966 -0.06994 3.68722 R19 4.54939 -0.00080 0.00000 -0.09131 -0.09112 4.45828 R20 4.63116 0.00063 0.00000 -0.04017 -0.04030 4.59087 R21 5.31789 0.00024 0.00000 0.01859 0.01894 5.33683 R22 4.52867 -0.00043 0.00000 -0.03735 -0.03770 4.49097 R23 4.64967 -0.00092 0.00000 -0.05622 -0.05628 4.59339 R24 2.05831 0.00013 0.00000 0.00353 0.00367 2.06198 R25 2.05904 0.00013 0.00000 0.00051 0.00037 2.05941 R26 2.65637 0.00083 0.00000 0.00926 0.00890 2.66527 R27 2.06068 0.00038 0.00000 0.00038 0.00038 2.06105 R28 2.63469 0.00697 0.00000 0.03701 0.03724 2.67193 R29 2.05942 -0.00059 0.00000 -0.00315 -0.00311 2.05631 R30 2.05968 -0.00066 0.00000 -0.00224 -0.00209 2.05759 A1 1.96212 0.00020 0.00000 -0.01113 -0.01174 1.95038 A2 2.06437 -0.00059 0.00000 -0.01633 -0.01719 2.04719 A3 2.16786 0.00014 0.00000 0.03815 0.03822 2.20608 A4 1.45242 0.00007 0.00000 0.02854 0.02858 1.48100 A5 2.06465 0.00019 0.00000 -0.01095 -0.01147 2.05319 A6 1.50887 0.00007 0.00000 0.00487 0.00490 1.51377 A7 1.54186 -0.00007 0.00000 -0.00163 -0.00161 1.54026 A8 2.25314 0.00036 0.00000 0.02981 0.02997 2.28311 A9 0.76343 0.00019 0.00000 0.01043 0.01033 0.77376 A10 1.24863 0.00012 0.00000 -0.02532 -0.02554 1.22309 A11 2.05143 -0.00010 0.00000 -0.00659 -0.00702 2.04442 A12 2.09128 0.00092 0.00000 -0.00476 -0.00535 2.08594 A13 1.83102 0.00119 0.00000 0.00008 -0.00002 1.83099 A14 2.05524 -0.00068 0.00000 -0.00752 -0.00761 2.04763 A15 1.88758 0.00019 0.00000 -0.01258 -0.01273 1.87485 A16 1.49389 0.00020 0.00000 -0.01432 -0.01429 1.47961 A17 1.49059 -0.00060 0.00000 -0.00532 -0.00501 1.48558 A18 1.65870 0.00087 0.00000 0.00062 0.00054 1.65925 A19 1.84019 0.00059 0.00000 -0.00911 -0.00935 1.83085 A20 1.02990 0.00151 0.00000 0.02776 0.02779 1.05768 A21 0.94474 0.00118 0.00000 0.02406 0.02405 0.96878 A22 2.05542 0.00009 0.00000 0.00027 -0.00007 2.05536 A23 2.06926 -0.00007 0.00000 -0.00930 -0.00934 2.05992 A24 1.48010 0.00006 0.00000 0.00434 0.00422 1.48432 A25 1.79573 0.00111 0.00000 0.02384 0.02394 1.81967 A26 2.24648 0.00079 0.00000 0.02558 0.02530 2.27179 A27 1.96901 -0.00014 0.00000 -0.01684 -0.01735 1.95166 A28 2.17075 -0.00017 0.00000 0.02025 0.01895 2.18970 A29 1.46485 -0.00034 0.00000 -0.00613 -0.00603 1.45881 A30 2.31276 0.00069 0.00000 0.01359 0.01354 2.32630 A31 1.52548 -0.00091 0.00000 -0.02330 -0.02343 1.50205 A32 1.53554 -0.00039 0.00000 0.01390 0.01388 1.54942 A33 0.85442 0.00142 0.00000 0.02596 0.02638 0.88080 A34 0.85655 0.00096 0.00000 0.00954 0.00972 0.86627 A35 0.76554 -0.00016 0.00000 0.00637 0.00638 0.77192 A36 1.80602 -0.00030 0.00000 0.01276 0.01262 1.81864 A37 0.76403 0.00023 0.00000 0.01209 0.01209 0.77612 A38 0.86503 -0.00007 0.00000 0.00956 0.00948 0.87451 A39 2.17443 0.00006 0.00000 0.04030 0.04037 2.21481 A40 1.50881 0.00014 0.00000 0.00843 0.00852 1.51733 A41 0.85680 0.00019 0.00000 0.01406 0.01414 0.87093 A42 1.45810 0.00000 0.00000 0.02897 0.02893 1.48703 A43 1.54303 -0.00001 0.00000 0.00113 0.00121 1.54424 A44 2.25378 -0.00016 0.00000 0.02348 0.02355 2.27733 A45 2.31395 0.00008 0.00000 0.01630 0.01641 2.33036 A46 1.47988 -0.00040 0.00000 0.01208 0.01205 1.49192 A47 1.96193 0.00033 0.00000 -0.01389 -0.01459 1.94734 A48 2.05840 -0.00025 0.00000 -0.01107 -0.01185 2.04655 A49 2.06612 0.00012 0.00000 -0.01209 -0.01242 2.05370 A50 1.04163 -0.00029 0.00000 0.00691 0.00681 1.04843 A51 0.95624 -0.00019 0.00000 0.00805 0.00800 0.96424 A52 1.49432 0.00003 0.00000 -0.01813 -0.01800 1.47633 A53 1.84181 -0.00028 0.00000 -0.00435 -0.00462 1.83719 A54 1.66448 -0.00052 0.00000 -0.01693 -0.01681 1.64767 A55 1.88417 0.00032 0.00000 -0.00408 -0.00424 1.87993 A56 1.84113 -0.00027 0.00000 -0.01243 -0.01250 1.82864 A57 1.48871 0.00031 0.00000 -0.00424 -0.00421 1.48449 A58 2.04940 0.00022 0.00000 -0.00246 -0.00283 2.04657 A59 2.09259 -0.00049 0.00000 -0.00629 -0.00661 2.08598 A60 2.05619 0.00023 0.00000 -0.00747 -0.00758 2.04861 A61 0.76494 0.00044 0.00000 0.00516 0.00516 0.77010 A62 2.18534 0.00003 0.00000 -0.01688 -0.01781 2.16754 A63 1.51267 0.00032 0.00000 -0.00686 -0.00665 1.50602 A64 2.25670 -0.00103 0.00000 0.00703 0.00679 2.26349 A65 1.47759 -0.00043 0.00000 -0.03772 -0.03758 1.44001 A66 1.52605 0.00079 0.00000 0.02289 0.02300 1.54905 A67 2.04392 0.00076 0.00000 0.03100 0.03112 2.07504 A68 2.07307 -0.00050 0.00000 -0.01627 -0.01615 2.05692 A69 1.96769 0.00029 0.00000 -0.01441 -0.01449 1.95319 A70 1.25205 -0.00038 0.00000 -0.01142 -0.01170 1.24035 D1 -2.35011 -0.00023 0.00000 -0.02521 -0.02524 -2.37534 D2 1.42784 -0.00002 0.00000 0.03422 0.03367 1.46151 D3 -0.57841 0.00009 0.00000 -0.00604 -0.00651 -0.58491 D4 -0.85998 -0.00031 0.00000 -0.01321 -0.01354 -0.87353 D5 2.86325 -0.00017 0.00000 -0.02058 -0.02036 2.84289 D6 -0.71946 0.00000 0.00000 -0.06857 -0.06822 -0.78768 D7 -1.80379 -0.00025 0.00000 -0.02865 -0.02822 -1.83201 D8 0.39537 0.00007 0.00000 0.04260 0.04233 0.43770 D9 3.09584 0.00024 0.00000 -0.00539 -0.00552 3.09031 D10 2.01151 -0.00001 0.00000 0.03453 0.03447 2.04598 D11 -1.58160 -0.00036 0.00000 0.02952 0.02971 -1.55189 D12 1.11886 -0.00020 0.00000 -0.01847 -0.01815 1.10072 D13 0.03453 -0.00045 0.00000 0.02145 0.02185 0.05639 D14 -1.19384 0.00050 0.00000 -0.00835 -0.00857 -1.20241 D15 -1.65520 0.00040 0.00000 -0.00606 -0.00622 -1.66142 D16 3.10379 0.00003 0.00000 -0.01326 -0.01317 3.09063 D17 -1.12568 0.00027 0.00000 -0.02624 -0.02603 -1.15172 D18 0.70877 -0.00017 0.00000 0.06894 0.06901 0.77778 D19 -3.10008 -0.00040 0.00000 0.02275 0.02275 -3.07732 D20 -0.72111 0.00046 0.00000 0.03826 0.03805 -0.68306 D21 -1.14809 -0.00081 0.00000 0.03726 0.03716 -1.11093 D22 -1.13423 -0.00037 0.00000 0.05814 0.05843 -1.07581 D23 -2.87489 0.00014 0.00000 0.02108 0.02121 -2.85368 D24 -0.40055 -0.00009 0.00000 -0.02511 -0.02504 -0.42560 D25 1.97842 0.00077 0.00000 -0.00960 -0.00975 1.96866 D26 1.55144 -0.00050 0.00000 -0.01060 -0.01064 1.54080 D27 1.56529 -0.00006 0.00000 0.01028 0.01063 1.57592 D28 1.42624 -0.00039 0.00000 0.03795 0.03822 1.46446 D29 -2.38261 -0.00062 0.00000 -0.00825 -0.00804 -2.39065 D30 -0.00364 0.00024 0.00000 0.00727 0.00725 0.00361 D31 -0.43062 -0.00103 0.00000 0.00627 0.00637 -0.42425 D32 -0.41676 -0.00059 0.00000 0.02715 0.02763 -0.38913 D33 1.78223 -0.00021 0.00000 0.04509 0.04509 1.82732 D34 -2.02662 -0.00044 0.00000 -0.00111 -0.00117 -2.02779 D35 0.35235 0.00042 0.00000 0.01441 0.01413 0.36647 D36 -0.07463 -0.00084 0.00000 0.01341 0.01324 -0.06139 D37 -0.06078 -0.00040 0.00000 0.03429 0.03451 -0.02627 D38 2.46640 0.00002 0.00000 0.00274 0.00273 2.46913 D39 1.43878 -0.00025 0.00000 -0.00285 -0.00285 1.43593 D40 2.00092 0.00006 0.00000 -0.00574 -0.00546 1.99546 D41 -2.11174 -0.00014 0.00000 -0.00218 -0.00194 -2.11368 D42 -1.69809 -0.00029 0.00000 -0.00904 -0.00911 -1.70720 D43 -2.72571 -0.00056 0.00000 -0.01463 -0.01469 -2.74040 D44 -2.16357 -0.00024 0.00000 -0.01752 -0.01730 -2.18087 D45 0.00695 -0.00045 0.00000 -0.01396 -0.01378 -0.00683 D46 -2.54572 -0.00009 0.00000 0.01979 0.01950 -2.52622 D47 2.70984 -0.00036 0.00000 0.01419 0.01392 2.72377 D48 -3.01120 -0.00004 0.00000 0.01131 0.01131 -2.99989 D49 -0.84068 -0.00025 0.00000 0.01487 0.01483 -0.82585 D50 -0.89196 0.00018 0.00000 0.03074 0.03085 -0.86112 D51 1.15521 0.00035 0.00000 -0.03737 -0.03711 1.11809 D52 -3.08077 0.00015 0.00000 -0.04557 -0.04567 -3.12644 D53 1.20605 0.00004 0.00000 -0.02390 -0.02403 1.18202 D54 1.66862 -0.00047 0.00000 -0.03042 -0.03045 1.63817 D55 0.83639 -0.00001 0.00000 -0.00880 -0.00894 0.82745 D56 0.00697 -0.00045 0.00000 -0.01403 -0.01376 -0.00679 D57 2.12075 -0.00034 0.00000 -0.02535 -0.02523 2.09552 D58 3.01109 0.00032 0.00000 -0.01067 -0.01092 3.00017 D59 2.18166 -0.00013 0.00000 -0.01590 -0.01574 2.16593 D60 -1.98774 -0.00002 0.00000 -0.02721 -0.02720 -2.01495 D61 2.51537 0.00120 0.00000 0.03346 0.03323 2.54860 D62 1.68595 0.00075 0.00000 0.02823 0.02841 1.71435 D63 -2.48346 0.00086 0.00000 0.01692 0.01694 -2.46652 D64 -2.73269 -0.00020 0.00000 0.02497 0.02456 -2.70813 D65 2.72106 -0.00064 0.00000 0.01974 0.01975 2.74081 D66 -1.44834 -0.00053 0.00000 0.00842 0.00828 -1.44006 D67 -0.87577 -0.00036 0.00000 -0.01525 -0.01498 -0.89075 D68 0.42161 0.00015 0.00000 0.01548 0.01547 0.43708 D69 0.06068 0.00031 0.00000 0.01902 0.01902 0.07970 D70 -1.55805 0.00002 0.00000 0.03133 0.03135 -1.52670 D71 1.14317 -0.00001 0.00000 -0.01016 -0.01006 1.13311 D72 0.39415 0.00015 0.00000 0.01984 0.01992 0.41407 D73 0.03323 0.00031 0.00000 0.02339 0.02347 0.05670 D74 -1.58551 0.00002 0.00000 0.03570 0.03581 -1.54970 D75 1.11572 -0.00001 0.00000 -0.00580 -0.00561 1.11011 D76 -0.00366 0.00024 0.00000 0.00735 0.00726 0.00360 D77 -0.36459 0.00040 0.00000 0.01090 0.01081 -0.35378 D78 -1.98332 0.00011 0.00000 0.02320 0.02314 -1.96018 D79 0.71790 0.00008 0.00000 -0.01829 -0.01827 0.69963 D80 -1.44730 0.00053 0.00000 -0.03101 -0.03094 -1.47824 D81 -1.80823 0.00069 0.00000 -0.02746 -0.02739 -1.83562 D82 2.85622 0.00040 0.00000 -0.01515 -0.01506 2.84117 D83 -0.72574 0.00037 0.00000 -0.05665 -0.05647 -0.78221 D84 2.37524 0.00012 0.00000 0.03022 0.03000 2.40524 D85 2.01431 0.00028 0.00000 0.03377 0.03355 2.04786 D86 0.39558 -0.00001 0.00000 0.04608 0.04588 0.44146 D87 3.09680 -0.00004 0.00000 0.00458 0.00447 3.10127 D88 -0.06532 0.00027 0.00000 0.03437 0.03426 -0.03106 D89 1.79329 -0.00041 0.00000 0.01412 0.01402 1.80731 D90 -2.02982 0.00054 0.00000 0.00943 0.00928 -2.02054 D91 -1.13712 0.00026 0.00000 0.04888 0.04881 -1.08832 D92 0.72149 -0.00041 0.00000 0.02863 0.02856 0.75005 D93 -3.10162 0.00053 0.00000 0.02394 0.02382 -3.07780 D94 1.56242 0.00023 0.00000 0.00846 0.00852 1.57094 D95 -2.86215 -0.00045 0.00000 -0.01179 -0.01173 -2.87388 D96 -0.40208 0.00049 0.00000 -0.01648 -0.01646 -0.41854 D97 0.55577 -0.00038 0.00000 0.04450 0.04351 0.59927 D98 0.86424 -0.00034 0.00000 0.00279 0.00167 0.86591 D99 -1.43644 0.00087 0.00000 0.00700 0.00662 -1.42982 D100 2.34703 0.00030 0.00000 0.01349 0.01306 2.36009 Item Value Threshold Converged? Maximum Force 0.006969 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.083026 0.001800 NO RMS Displacement 0.014596 0.001200 NO Predicted change in Energy=-8.051368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964630 2.173942 -0.020615 2 1 0 -0.512802 1.261677 -0.410832 3 1 0 -2.046744 2.175376 -0.148836 4 6 0 -0.277303 3.384364 -0.247566 5 1 0 -0.842751 4.308533 -0.122371 6 6 0 1.111246 3.443255 -0.033347 7 1 0 1.718909 2.621661 -0.412936 8 1 0 1.608609 4.406365 -0.157080 9 6 0 -0.775737 1.855423 1.864321 10 1 0 -1.370594 2.679261 2.261875 11 1 0 -1.279210 0.897841 1.995471 12 6 0 0.616656 1.898875 2.084728 13 1 0 1.172264 0.969401 1.954648 14 6 0 1.317236 3.109510 1.878024 15 1 0 0.879255 4.038402 2.237751 16 1 0 2.399462 3.097702 1.997167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090250 0.000000 3 H 1.089685 1.804568 0.000000 4 C 1.410336 2.141942 2.145303 0.000000 5 H 2.140488 3.078215 2.449625 1.090639 0.000000 6 C 2.433224 2.745780 3.404961 1.406210 2.138863 7 H 2.748772 2.613445 3.801192 2.143344 3.080919 8 H 3.409384 3.801820 4.282405 2.146937 2.453557 9 C 1.920968 2.366008 2.402214 2.654462 3.157402 10 H 2.372745 3.144633 2.553940 2.826615 2.935605 11 H 2.406657 2.551480 2.611370 3.495401 4.038388 12 C 2.647375 2.812386 3.486970 2.906103 3.578772 13 H 3.149428 2.918967 4.030017 3.575338 4.418608 14 C 3.112399 3.464446 4.036970 2.671372 3.178801 15 H 3.460685 4.082036 4.210479 2.818190 2.934017 16 H 4.030123 4.201277 5.022426 3.505150 4.058386 6 7 8 9 10 6 C 0.000000 7 H 1.090119 0.000000 8 H 1.090991 1.806321 0.000000 9 C 3.111762 3.463564 4.034659 0.000000 10 H 3.465727 4.086925 4.208311 1.091152 0.000000 11 H 4.038504 4.214344 5.028192 1.089793 1.803546 12 C 2.667578 2.824129 3.506734 1.410399 2.142322 13 H 3.174241 2.938408 4.057403 2.141939 3.079633 14 C 1.951194 2.376518 2.430716 2.439970 2.748978 15 H 2.359218 3.120628 2.530331 2.764750 2.628623 16 H 2.429382 2.549190 2.641747 3.412153 3.802431 11 12 13 14 15 11 H 0.000000 12 C 2.145773 0.000000 13 H 2.452858 1.090662 0.000000 14 C 3.412741 1.413922 2.146382 0.000000 15 H 3.818480 2.161007 3.095928 1.088150 0.000000 16 H 4.286259 2.150174 2.457130 1.088829 1.803836 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 0.767130 -1.321328 0.252719 2 1 0 0.654713 -1.394000 1.334720 3 1 0 1.014282 -2.284421 -0.193131 4 6 0 1.420142 -0.178750 -0.254369 5 1 0 1.787182 -0.229735 -1.280125 6 6 0 1.085735 1.090944 0.249095 7 1 0 0.984904 1.198497 1.329199 8 1 0 1.560894 1.962945 -0.202679 9 6 0 -1.071446 -1.094256 -0.255412 10 1 0 -0.987150 -1.187524 -1.339298 11 1 0 -1.549999 -1.968212 0.185991 12 6 0 -1.418653 0.172296 0.258901 13 1 0 -1.782495 0.211629 1.286333 14 6 0 -0.785157 1.328857 -0.251222 15 1 0 -0.639995 1.418041 -1.325952 16 1 0 -1.028849 2.286196 0.206668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5159626 4.1309624 2.4803275 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2145380139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556622980 A.U. after 13 cycles Convg = 0.4861D-08 -V/T = 2.0101 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 -0.002081187 -0.002039254 0.000100761 2 1 0.000177082 -0.000181683 0.001690884 3 1 -0.000650097 0.000008583 -0.000475538 4 6 -0.000097392 0.002974961 0.002979582 5 1 -0.000061719 0.000351448 -0.000790932 6 6 0.001996863 0.000996063 -0.004084838 7 1 -0.000309023 -0.000229939 0.001480649 8 1 -0.000325211 -0.000167878 0.000215540 9 6 -0.002096185 -0.000054601 -0.000035478 10 1 0.000285592 0.000008538 -0.002163912 11 1 -0.000117754 -0.000669424 -0.000080697 12 6 0.004607944 0.005266117 -0.001625827 13 1 0.000519168 0.000264462 0.000933034 14 6 -0.001259438 -0.005722033 0.001290319 15 1 -0.001630490 -0.000600921 0.000537976 16 1 0.001041847 -0.000204440 0.000028477 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722033 RMS 0.001812163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003998814 RMS 0.000503001 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 --- -0.01765 0.00038 0.00302 0.00433 0.00594 Eigenvalues --- 0.00683 0.00792 0.00803 0.00859 0.00862 Eigenvalues --- 0.00908 0.00935 0.00983 0.01108 0.01274 Eigenvalues --- 0.01427 0.01533 0.01645 0.02149 0.02684 Eigenvalues --- 0.03089 0.03962 0.04082 0.04292 0.05144 Eigenvalues --- 0.05500 0.05927 0.08024 0.18687 0.20500 Eigenvalues --- 0.23600 0.25742 0.27330 0.28048 0.30392 Eigenvalues --- 0.31024 0.31830 0.32962 0.36452 0.38570 Eigenvalues --- 0.39727 0.39876 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R9 R23 1 -0.32558 0.26099 -0.23642 0.22163 -0.21497 R6 D19 R17 A28 D80 1 0.18575 -0.13206 -0.13031 0.12281 0.12118 RFO step: Lambda0=7.523772114D-05 Lambda=-6.23334276D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00784778 RMS(Int)= 0.00014601 Iteration 2 RMS(Cart)= 0.00009242 RMS(Int)= 0.00010293 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06027 0.00002 0.00000 -0.00423 -0.00398 2.05629 R2 2.05921 0.00047 0.00000 -0.00021 -0.00014 2.05907 R3 2.66515 0.00211 0.00000 0.00247 0.00237 2.66752 R4 3.63010 -0.00032 0.00000 0.03695 0.03695 3.66705 R5 4.48384 -0.00089 0.00000 -0.02847 -0.02855 4.45529 R6 4.54792 -0.00014 0.00000 0.03587 0.03588 4.58380 R7 4.47111 -0.00068 0.00000 -0.02502 -0.02507 4.44604 R8 5.31464 0.00064 0.00000 -0.02776 -0.02769 5.28694 R9 4.53953 0.00027 0.00000 0.04682 0.04673 4.58626 R10 2.06101 0.00025 0.00000 0.00012 0.00012 2.06113 R11 2.65735 0.00121 0.00000 -0.00190 -0.00192 2.65543 R12 5.01621 0.00037 0.00000 0.02108 0.02098 5.03718 R13 5.34153 -0.00046 0.00000 -0.03828 -0.03817 5.30336 R14 5.32561 -0.00040 0.00000 -0.00581 -0.00571 5.31990 R15 2.06003 -0.00012 0.00000 -0.00401 -0.00393 2.05610 R16 2.06167 -0.00091 0.00000 -0.00270 -0.00263 2.05904 R17 5.04099 -0.00051 0.00000 0.01641 0.01636 5.05735 R18 3.68722 0.00070 0.00000 0.01867 0.01860 3.70582 R19 4.45828 0.00046 0.00000 0.03079 0.03085 4.48913 R20 4.59087 0.00040 0.00000 0.01688 0.01681 4.60767 R21 5.33683 -0.00066 0.00000 -0.01728 -0.01716 5.31967 R22 4.49097 -0.00017 0.00000 -0.01342 -0.01345 4.47752 R23 4.59339 0.00077 0.00000 0.02235 0.02228 4.61567 R24 2.06198 -0.00031 0.00000 -0.00647 -0.00628 2.05570 R25 2.05941 0.00066 0.00000 0.00100 0.00098 2.06039 R26 2.66527 0.00215 0.00000 0.00197 0.00169 2.66696 R27 2.06105 -0.00007 0.00000 -0.00007 -0.00007 2.06098 R28 2.67193 -0.00400 0.00000 -0.01069 -0.01069 2.66123 R29 2.05631 0.00076 0.00000 0.00172 0.00175 2.05806 R30 2.05759 0.00071 0.00000 0.00195 0.00200 2.05959 A1 1.95038 0.00025 0.00000 0.00483 0.00477 1.95515 A2 2.04719 0.00010 0.00000 0.01112 0.01073 2.05792 A3 2.20608 -0.00020 0.00000 -0.02869 -0.02874 2.17734 A4 1.48100 -0.00028 0.00000 -0.02799 -0.02792 1.45308 A5 2.05319 0.00006 0.00000 0.00562 0.00553 2.05872 A6 1.51377 0.00004 0.00000 0.00644 0.00647 1.52025 A7 1.54026 0.00007 0.00000 0.00771 0.00769 1.54794 A8 2.28311 -0.00027 0.00000 -0.01044 -0.01040 2.27271 A9 0.77376 0.00015 0.00000 0.00023 0.00009 0.77385 A10 1.22309 0.00042 0.00000 0.02672 0.02663 1.24972 A11 2.04442 0.00000 0.00000 0.00486 0.00465 2.04907 A12 2.08594 -0.00025 0.00000 0.00591 0.00578 2.09172 A13 1.83099 -0.00060 0.00000 -0.00333 -0.00346 1.82754 A14 2.04763 0.00033 0.00000 0.00529 0.00498 2.05262 A15 1.87485 0.00005 0.00000 0.02148 0.02143 1.89628 A16 1.47961 0.00008 0.00000 0.02018 0.02026 1.49987 A17 1.48558 0.00042 0.00000 0.01971 0.01986 1.50544 A18 1.65925 -0.00005 0.00000 0.00219 0.00215 1.66140 A19 1.83085 0.00014 0.00000 0.00900 0.00889 1.83974 A20 1.05768 -0.00055 0.00000 -0.01144 -0.01154 1.04614 A21 0.96878 -0.00031 0.00000 -0.00660 -0.00665 0.96213 A22 2.05536 0.00017 0.00000 0.00519 0.00508 2.06044 A23 2.05992 -0.00012 0.00000 -0.00037 -0.00035 2.05957 A24 1.48432 0.00023 0.00000 -0.00148 -0.00150 1.48282 A25 1.81967 -0.00043 0.00000 -0.00679 -0.00678 1.81289 A26 2.27179 -0.00023 0.00000 -0.00764 -0.00764 2.26415 A27 1.95166 0.00025 0.00000 0.00802 0.00792 1.95958 A28 2.18970 -0.00021 0.00000 -0.01735 -0.01754 2.17216 A29 1.45881 -0.00022 0.00000 -0.00941 -0.00940 1.44941 A30 2.32630 -0.00053 0.00000 -0.00038 -0.00039 2.32591 A31 1.50205 0.00045 0.00000 0.01432 0.01429 1.51635 A32 1.54942 0.00011 0.00000 0.00095 0.00093 1.55035 A33 0.88080 -0.00083 0.00000 -0.01227 -0.01225 0.86855 A34 0.86627 -0.00055 0.00000 -0.00346 -0.00344 0.86283 A35 0.77192 0.00022 0.00000 -0.00105 -0.00104 0.77088 A36 1.81864 0.00011 0.00000 -0.00206 -0.00210 1.81654 A37 0.77612 0.00020 0.00000 -0.00182 -0.00191 0.77420 A38 0.87451 0.00048 0.00000 0.00205 0.00193 0.87644 A39 2.21481 -0.00015 0.00000 -0.03014 -0.03015 2.18465 A40 1.51733 -0.00016 0.00000 -0.00047 -0.00043 1.51690 A41 0.87093 0.00048 0.00000 -0.00401 -0.00401 0.86692 A42 1.48703 -0.00035 0.00000 -0.02775 -0.02769 1.45934 A43 1.54424 -0.00017 0.00000 0.00222 0.00225 1.54649 A44 2.27733 0.00017 0.00000 -0.00810 -0.00805 2.26928 A45 2.33036 0.00033 0.00000 0.00035 0.00033 2.33069 A46 1.49192 -0.00025 0.00000 -0.00381 -0.00376 1.48817 A47 1.94734 -0.00002 0.00000 0.00803 0.00786 1.95520 A48 2.04655 0.00012 0.00000 0.01159 0.01119 2.05774 A49 2.05370 0.00011 0.00000 0.00479 0.00468 2.05838 A50 1.04843 0.00043 0.00000 0.00254 0.00248 1.05092 A51 0.96424 0.00042 0.00000 0.00451 0.00451 0.96875 A52 1.47633 0.00021 0.00000 0.01718 0.01724 1.49357 A53 1.83719 0.00049 0.00000 0.00314 0.00304 1.84024 A54 1.64767 0.00008 0.00000 0.00312 0.00312 1.65079 A55 1.87993 0.00008 0.00000 0.01580 0.01576 1.89569 A56 1.82864 0.00000 0.00000 0.00451 0.00450 1.83313 A57 1.48449 0.00006 0.00000 0.01571 0.01572 1.50021 A58 2.04657 0.00002 0.00000 0.00436 0.00420 2.05077 A59 2.08598 0.00026 0.00000 0.00089 0.00086 2.08684 A60 2.04861 -0.00019 0.00000 0.00522 0.00513 2.05374 A61 0.77010 -0.00019 0.00000 -0.00014 -0.00017 0.76993 A62 2.16754 -0.00027 0.00000 0.01223 0.01208 2.17962 A63 1.50602 -0.00011 0.00000 0.00368 0.00368 1.50970 A64 2.26349 0.00055 0.00000 0.00077 0.00081 2.26430 A65 1.44001 0.00000 0.00000 0.01712 0.01716 1.45717 A66 1.54905 -0.00040 0.00000 -0.00266 -0.00266 1.54639 A67 2.07504 -0.00057 0.00000 -0.02175 -0.02180 2.05324 A68 2.05692 0.00040 0.00000 0.00570 0.00567 2.06259 A69 1.95319 0.00004 0.00000 0.00869 0.00871 1.96190 A70 1.24035 0.00048 0.00000 0.00350 0.00341 1.24376 D1 -2.37534 -0.00040 0.00000 0.00610 0.00595 -2.36940 D2 1.46151 -0.00093 0.00000 -0.02333 -0.02362 1.43789 D3 -0.58491 -0.00025 0.00000 0.00255 0.00226 -0.58265 D4 -0.87353 -0.00047 0.00000 0.00251 0.00221 -0.87132 D5 2.84289 0.00050 0.00000 0.00796 0.00803 2.85092 D6 -0.78768 0.00076 0.00000 0.04413 0.04425 -0.74344 D7 -1.83201 0.00068 0.00000 0.03045 0.03062 -1.80139 D8 0.43770 -0.00013 0.00000 -0.02310 -0.02318 0.41453 D9 3.09031 0.00013 0.00000 0.01308 0.01304 3.10335 D10 2.04598 0.00004 0.00000 -0.00061 -0.00058 2.04540 D11 -1.55189 -0.00006 0.00000 -0.03231 -0.03219 -1.58408 D12 1.10072 0.00020 0.00000 0.00387 0.00403 1.10474 D13 0.05639 0.00012 0.00000 -0.00982 -0.00959 0.04679 D14 -1.20241 -0.00022 0.00000 0.01290 0.01285 -1.18956 D15 -1.66142 -0.00012 0.00000 0.01325 0.01323 -1.64819 D16 3.09063 -0.00002 0.00000 0.00627 0.00623 3.09686 D17 -1.15172 -0.00015 0.00000 0.01622 0.01625 -1.13546 D18 0.77778 -0.00025 0.00000 -0.02955 -0.02958 0.74820 D19 -3.07732 0.00028 0.00000 -0.00812 -0.00816 -3.08548 D20 -0.68306 -0.00026 0.00000 -0.00976 -0.00982 -0.69288 D21 -1.11093 0.00048 0.00000 -0.00739 -0.00745 -1.11838 D22 -1.07581 0.00010 0.00000 -0.01445 -0.01443 -1.09024 D23 -2.85368 -0.00008 0.00000 0.00658 0.00661 -2.84706 D24 -0.42560 0.00045 0.00000 0.02800 0.02804 -0.39756 D25 1.96866 -0.00009 0.00000 0.02636 0.02638 1.99504 D26 1.54080 0.00065 0.00000 0.02873 0.02874 1.56955 D27 1.57592 0.00027 0.00000 0.02168 0.02177 1.59769 D28 1.46446 -0.00020 0.00000 -0.02145 -0.02141 1.44304 D29 -2.39065 0.00033 0.00000 -0.00003 0.00001 -2.39064 D30 0.00361 -0.00021 0.00000 -0.00167 -0.00165 0.00196 D31 -0.42425 0.00052 0.00000 0.00070 0.00072 -0.42353 D32 -0.38913 0.00014 0.00000 -0.00635 -0.00626 -0.39539 D33 1.82732 -0.00033 0.00000 -0.02306 -0.02320 1.80412 D34 -2.02779 0.00020 0.00000 -0.00163 -0.00177 -2.02956 D35 0.36647 -0.00035 0.00000 -0.00327 -0.00344 0.36304 D36 -0.06139 0.00039 0.00000 -0.00090 -0.00107 -0.06246 D37 -0.02627 0.00001 0.00000 -0.00795 -0.00805 -0.03432 D38 2.46913 -0.00009 0.00000 -0.00840 -0.00849 2.46065 D39 1.43593 0.00009 0.00000 -0.00677 -0.00676 1.42917 D40 1.99546 -0.00001 0.00000 -0.01288 -0.01274 1.98272 D41 -2.11368 0.00006 0.00000 -0.00975 -0.00973 -2.12341 D42 -1.70720 0.00025 0.00000 0.00448 0.00435 -1.70285 D43 -2.74040 0.00043 0.00000 0.00611 0.00608 -2.73432 D44 -2.18087 0.00033 0.00000 0.00001 0.00009 -2.18077 D45 -0.00683 0.00041 0.00000 0.00313 0.00311 -0.00372 D46 -2.52622 0.00012 0.00000 -0.00398 -0.00408 -2.53030 D47 2.72377 0.00031 0.00000 -0.00235 -0.00235 2.72141 D48 -2.99989 0.00021 0.00000 -0.00845 -0.00834 -3.00822 D49 -0.82585 0.00028 0.00000 -0.00533 -0.00532 -0.83117 D50 -0.86112 -0.00021 0.00000 -0.01825 -0.01823 -0.87934 D51 1.11809 0.00024 0.00000 0.02416 0.02412 1.14221 D52 -3.12644 0.00033 0.00000 0.03409 0.03389 -3.09255 D53 1.18202 0.00036 0.00000 0.01739 0.01742 1.19943 D54 1.63817 0.00050 0.00000 0.02273 0.02264 1.66081 D55 0.82745 0.00005 0.00000 0.00161 0.00149 0.82894 D56 -0.00679 0.00041 0.00000 0.00311 0.00309 -0.00370 D57 2.09552 0.00049 0.00000 0.01352 0.01353 2.10905 D58 3.00017 -0.00016 0.00000 -0.00074 -0.00085 2.99932 D59 2.16593 0.00019 0.00000 0.00076 0.00075 2.16667 D60 -2.01495 0.00027 0.00000 0.01117 0.01119 -2.00376 D61 2.54860 -0.00083 0.00000 -0.01314 -0.01326 2.53533 D62 1.71435 -0.00048 0.00000 -0.01164 -0.01166 1.70269 D63 -2.46652 -0.00040 0.00000 -0.00123 -0.00122 -2.46774 D64 -2.70813 0.00013 0.00000 -0.00699 -0.00708 -2.71522 D65 2.74081 0.00049 0.00000 -0.00549 -0.00549 2.73532 D66 -1.44006 0.00057 0.00000 0.00492 0.00496 -1.43511 D67 -0.89075 -0.00004 0.00000 -0.00144 -0.00144 -0.89219 D68 0.43708 0.00015 0.00000 -0.00427 -0.00422 0.43286 D69 0.07970 0.00008 0.00000 -0.00397 -0.00388 0.07582 D70 -1.52670 0.00001 0.00000 -0.02579 -0.02577 -1.55247 D71 1.13311 0.00016 0.00000 -0.00128 -0.00125 1.13186 D72 0.41407 0.00005 0.00000 -0.00314 -0.00311 0.41096 D73 0.05670 -0.00003 0.00000 -0.00284 -0.00277 0.05393 D74 -1.54970 -0.00010 0.00000 -0.02466 -0.02466 -1.57436 D75 1.11011 0.00005 0.00000 -0.00015 -0.00014 1.10996 D76 0.00360 -0.00021 0.00000 -0.00166 -0.00165 0.00195 D77 -0.35378 -0.00029 0.00000 -0.00136 -0.00130 -0.35509 D78 -1.96018 -0.00036 0.00000 -0.02318 -0.02320 -1.98338 D79 0.69963 -0.00021 0.00000 0.00133 0.00132 0.70095 D80 -1.47824 0.00033 0.00000 0.03425 0.03435 -1.44389 D81 -1.83562 0.00026 0.00000 0.03455 0.03469 -1.80093 D82 2.84117 0.00019 0.00000 0.01273 0.01280 2.85397 D83 -0.78221 0.00034 0.00000 0.03724 0.03732 -0.74489 D84 2.40524 0.00007 0.00000 -0.00169 -0.00171 2.40353 D85 2.04786 0.00000 0.00000 -0.00138 -0.00137 2.04649 D86 0.44146 -0.00007 0.00000 -0.02320 -0.02326 0.41820 D87 3.10127 0.00007 0.00000 0.00130 0.00125 3.10252 D88 -0.03106 -0.00006 0.00000 -0.00580 -0.00590 -0.03695 D89 1.80731 -0.00019 0.00000 -0.00107 -0.00121 1.80610 D90 -2.02054 -0.00039 0.00000 -0.00878 -0.00890 -2.02943 D91 -1.08832 0.00019 0.00000 -0.00697 -0.00695 -1.09527 D92 0.75005 0.00005 0.00000 -0.00224 -0.00227 0.74778 D93 -3.07780 -0.00014 0.00000 -0.00994 -0.00995 -3.08775 D94 1.57094 0.00040 0.00000 0.01734 0.01735 1.58830 D95 -2.87388 0.00026 0.00000 0.02207 0.02204 -2.85184 D96 -0.41854 0.00007 0.00000 0.01436 0.01435 -0.40419 D97 0.59927 -0.00020 0.00000 -0.01738 -0.01769 0.58158 D98 0.86591 -0.00001 0.00000 -0.00198 -0.00218 0.86374 D99 -1.42982 -0.00049 0.00000 -0.00670 -0.00676 -1.43658 D100 2.36009 -0.00046 0.00000 0.00079 0.00075 2.36085 Item Value Threshold Converged? Maximum Force 0.003999 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.038054 0.001800 NO RMS Displacement 0.007855 0.001200 NO Predicted change in Energy=-2.864377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971861 2.181911 -0.027840 2 1 0 -0.517217 1.262378 -0.390900 3 1 0 -2.053537 2.182403 -0.159119 4 6 0 -0.278424 3.392200 -0.244470 5 1 0 -0.842411 4.319754 -0.138694 6 6 0 1.110916 3.448144 -0.041560 7 1 0 1.715369 2.621235 -0.408563 8 1 0 1.607772 4.409888 -0.165697 9 6 0 -0.769543 1.849795 1.873314 10 1 0 -1.367158 2.680496 2.242318 11 1 0 -1.274915 0.892601 2.004298 12 6 0 0.625309 1.895216 2.083256 13 1 0 1.182367 0.964587 1.968901 14 6 0 1.320050 3.102772 1.877462 15 1 0 0.863728 4.018265 2.251270 16 1 0 2.403419 3.099945 1.996425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088143 0.000000 3 H 1.089613 1.805671 0.000000 4 C 1.411589 2.148164 2.149865 0.000000 5 H 2.144626 3.084949 2.456728 1.090701 0.000000 6 C 2.437519 2.747805 3.410232 1.405193 2.141175 7 H 2.749393 2.613665 3.802558 2.143950 3.082213 8 H 3.411362 3.804355 4.285663 2.144674 2.451989 9 C 1.940520 2.352741 2.426942 2.665561 3.186563 10 H 2.357639 3.109228 2.546784 2.806417 2.937983 11 H 2.425643 2.539255 2.636326 3.506843 4.065077 12 C 2.662681 2.797731 3.505272 2.911357 3.601339 13 H 3.179552 2.923342 4.059879 3.595306 4.449588 14 C 3.119457 3.450806 4.046705 2.672354 3.197212 15 H 3.454841 4.059924 4.206043 2.815171 2.951904 16 H 4.041405 4.195961 5.035147 3.507036 4.072110 6 7 8 9 10 6 C 0.000000 7 H 1.088041 0.000000 8 H 1.089599 1.808270 0.000000 9 C 3.123714 3.460761 4.045153 0.000000 10 H 3.456333 4.066037 4.199945 1.087829 0.000000 11 H 4.050744 4.213297 5.038856 1.090311 1.806026 12 C 2.676237 2.815048 3.513772 1.411294 2.147531 13 H 3.196110 2.946339 4.075240 2.145386 3.085317 14 C 1.961036 2.369402 2.442506 2.436466 2.744544 15 H 2.375544 3.122771 2.559043 2.740928 2.601261 16 H 2.438276 2.546869 2.650241 3.412583 3.801796 11 12 13 14 15 11 H 0.000000 12 C 2.149959 0.000000 13 H 2.458591 1.090625 0.000000 14 C 3.410980 1.408264 2.144564 0.000000 15 H 3.795334 2.142990 3.083214 1.089077 0.000000 16 H 4.289822 2.149555 2.459976 1.089885 1.810775 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 0.842864 -1.283556 0.254201 2 1 0 0.700391 -1.358526 1.330369 3 1 0 1.143873 -2.234090 -0.185269 4 6 0 1.429049 -0.104337 -0.254142 5 1 0 1.822567 -0.137328 -1.270844 6 6 0 1.035791 1.146314 0.251613 7 1 0 0.910479 1.246680 1.327744 8 1 0 1.468067 2.039272 -0.198931 9 6 0 -1.024456 -1.146224 -0.255576 10 1 0 -0.900488 -1.238659 -1.332358 11 1 0 -1.459460 -2.043944 0.184479 12 6 0 -1.429358 0.104560 0.257594 13 1 0 -1.815359 0.129464 1.277321 14 6 0 -0.854197 1.284284 -0.252943 15 1 0 -0.722714 1.356520 -1.331638 16 1 0 -1.145515 2.234363 0.194644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5188236 4.0977803 2.4679251 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9178086700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556897217 A.U. after 13 cycles Convg = 0.3080D-08 -V/T = 2.0101 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 0.000322086 -0.000292037 0.000586055 2 1 0.000506854 -0.000149792 -0.000672387 3 1 -0.000459901 0.000175902 0.000114219 4 6 -0.001773198 -0.000451315 0.000890484 5 1 0.000047045 -0.000018368 -0.000203022 6 6 0.000730573 0.000698849 -0.001283743 7 1 0.000184728 -0.000625336 0.000280384 8 1 0.000319621 0.000299981 0.000187290 9 6 -0.000249365 -0.000509250 -0.000898055 10 1 -0.000056621 0.000775002 0.000584513 11 1 0.000068106 -0.000072258 -0.000150578 12 6 0.000397225 0.001196857 -0.001396737 13 1 0.000033546 0.000042887 0.000276933 14 6 -0.000307944 -0.001250403 0.002502135 15 1 0.000134938 0.000148356 -0.000869978 16 1 0.000102308 0.000030925 0.000052487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502135 RMS 0.000700629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001006842 RMS 0.000158152 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01608 0.00110 0.00281 0.00449 0.00520 Eigenvalues --- 0.00686 0.00783 0.00798 0.00856 0.00887 Eigenvalues --- 0.00910 0.00934 0.00985 0.01134 0.01290 Eigenvalues --- 0.01363 0.01583 0.01766 0.02149 0.02754 Eigenvalues --- 0.03099 0.03990 0.04159 0.04300 0.05207 Eigenvalues --- 0.05557 0.05946 0.08055 0.18728 0.20664 Eigenvalues --- 0.23794 0.25830 0.27585 0.28174 0.30451 Eigenvalues --- 0.31089 0.31882 0.32973 0.36520 0.38632 Eigenvalues --- 0.39729 0.39888 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R23 R9 1 0.31825 -0.27563 0.23763 0.22230 -0.21452 R6 R17 A28 D19 D24 1 -0.18489 0.14425 -0.13798 0.13629 0.13051 RFO step: Lambda0=5.038601015D-05 Lambda=-2.38696558D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01214567 RMS(Int)= 0.00036458 Iteration 2 RMS(Cart)= 0.00022255 RMS(Int)= 0.00022568 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05629 0.00038 0.00000 -0.00003 0.00006 2.05635 R2 2.05907 0.00039 0.00000 0.00050 0.00037 2.05944 R3 2.66752 -0.00017 0.00000 -0.01397 -0.01385 2.65367 R4 3.66705 -0.00024 0.00000 0.10417 0.10411 3.77116 R5 4.45529 0.00024 0.00000 0.06124 0.06102 4.51631 R6 4.58380 -0.00015 0.00000 0.08304 0.08318 4.66699 R7 4.44604 0.00011 0.00000 0.06378 0.06376 4.50980 R8 5.28694 0.00018 0.00000 0.02883 0.02887 5.31582 R9 4.58626 -0.00003 0.00000 0.08137 0.08154 4.66780 R10 2.06113 -0.00006 0.00000 -0.00068 -0.00068 2.06045 R11 2.65543 0.00101 0.00000 0.00539 0.00503 2.66046 R12 5.03718 -0.00030 0.00000 0.04938 0.04943 5.08661 R13 5.30336 -0.00015 0.00000 0.01966 0.01966 5.32302 R14 5.31990 0.00008 0.00000 -0.02803 -0.02800 5.29190 R15 2.05610 0.00026 0.00000 0.00256 0.00244 2.05853 R16 2.05904 0.00011 0.00000 0.00164 0.00154 2.06058 R17 5.05735 -0.00015 0.00000 0.01625 0.01631 5.07366 R18 3.70582 0.00031 0.00000 0.07178 0.07159 3.77741 R19 4.48913 -0.00011 0.00000 0.00907 0.00930 4.49843 R20 4.60767 0.00017 0.00000 0.06748 0.06717 4.67484 R21 5.31967 -0.00024 0.00000 -0.02342 -0.02341 5.29626 R22 4.47752 0.00023 0.00000 0.05441 0.05432 4.53184 R23 4.61567 0.00035 0.00000 0.05955 0.05964 4.67531 R24 2.05570 0.00055 0.00000 0.00218 0.00226 2.05796 R25 2.06039 0.00007 0.00000 -0.00121 -0.00132 2.05907 R26 2.66696 0.00014 0.00000 -0.01145 -0.01143 2.65553 R27 2.06098 -0.00004 0.00000 -0.00025 -0.00025 2.06073 R28 2.66123 -0.00057 0.00000 -0.00083 -0.00062 2.66061 R29 2.05806 -0.00003 0.00000 -0.00397 -0.00382 2.05423 R30 2.05959 0.00004 0.00000 -0.00225 -0.00208 2.05751 A1 1.95515 0.00010 0.00000 0.01442 0.01430 1.96945 A2 2.05792 -0.00007 0.00000 0.00471 0.00424 2.06216 A3 2.17734 0.00018 0.00000 -0.02164 -0.02161 2.15574 A4 1.45308 0.00006 0.00000 -0.01233 -0.01239 1.44069 A5 2.05872 -0.00005 0.00000 0.00842 0.00807 2.06678 A6 1.52025 -0.00004 0.00000 -0.00547 -0.00546 1.51479 A7 1.54794 -0.00003 0.00000 0.00137 0.00142 1.54936 A8 2.27271 0.00004 0.00000 -0.02466 -0.02458 2.24813 A9 0.77385 0.00016 0.00000 -0.00895 -0.00891 0.76493 A10 1.24972 -0.00008 0.00000 0.01238 0.01238 1.26211 A11 2.04907 0.00007 0.00000 0.01046 0.00989 2.05896 A12 2.09172 -0.00007 0.00000 0.00737 0.00691 2.09863 A13 1.82754 -0.00003 0.00000 0.02691 0.02673 1.85427 A14 2.05262 0.00001 0.00000 0.00295 0.00274 2.05536 A15 1.89628 0.00007 0.00000 0.01974 0.01968 1.91596 A16 1.49987 -0.00005 0.00000 0.02112 0.02109 1.52095 A17 1.50544 0.00009 0.00000 0.00375 0.00373 1.50917 A18 1.66140 -0.00004 0.00000 0.00218 0.00201 1.66340 A19 1.83974 -0.00005 0.00000 0.00732 0.00716 1.84689 A20 1.04614 -0.00002 0.00000 0.00384 0.00370 1.04984 A21 0.96213 -0.00007 0.00000 0.00331 0.00325 0.96538 A22 2.06044 0.00000 0.00000 -0.00254 -0.00277 2.05767 A23 2.05957 0.00014 0.00000 0.01170 0.01160 2.07117 A24 1.48282 -0.00013 0.00000 -0.00604 -0.00587 1.47695 A25 1.81289 -0.00020 0.00000 -0.01436 -0.01450 1.79839 A26 2.26415 -0.00020 0.00000 -0.02187 -0.02184 2.24231 A27 1.95958 0.00006 0.00000 0.00709 0.00703 1.96661 A28 2.17216 -0.00009 0.00000 -0.00447 -0.00479 2.16736 A29 1.44941 -0.00004 0.00000 0.00716 0.00707 1.45648 A30 2.32591 -0.00011 0.00000 -0.00149 -0.00170 2.32421 A31 1.51635 -0.00001 0.00000 0.00199 0.00221 1.51856 A32 1.55035 -0.00006 0.00000 -0.00646 -0.00633 1.54402 A33 0.86855 -0.00007 0.00000 0.00392 0.00367 0.87222 A34 0.86283 -0.00006 0.00000 -0.00659 -0.00654 0.85629 A35 0.77088 -0.00002 0.00000 -0.00729 -0.00741 0.76347 A36 1.81654 0.00006 0.00000 -0.01554 -0.01549 1.80105 A37 0.77420 0.00017 0.00000 -0.00919 -0.00912 0.76508 A38 0.87644 0.00005 0.00000 -0.01245 -0.01238 0.86406 A39 2.18465 0.00018 0.00000 -0.02511 -0.02510 2.15955 A40 1.51690 -0.00001 0.00000 -0.00319 -0.00316 1.51375 A41 0.86692 0.00006 0.00000 -0.01240 -0.01236 0.85457 A42 1.45934 0.00007 0.00000 -0.01501 -0.01518 1.44416 A43 1.54649 -0.00002 0.00000 0.00253 0.00255 1.54904 A44 2.26928 0.00016 0.00000 -0.02347 -0.02340 2.24589 A45 2.33069 0.00001 0.00000 -0.01294 -0.01288 2.31781 A46 1.48817 0.00006 0.00000 -0.01513 -0.01507 1.47310 A47 1.95520 0.00016 0.00000 0.01468 0.01440 1.96960 A48 2.05774 -0.00024 0.00000 0.00190 0.00145 2.05919 A49 2.05838 -0.00003 0.00000 0.01097 0.01076 2.06915 A50 1.05092 0.00009 0.00000 -0.00817 -0.00837 1.04254 A51 0.96875 0.00008 0.00000 -0.01042 -0.01060 0.95815 A52 1.49357 0.00001 0.00000 0.02391 0.02397 1.51754 A53 1.84024 0.00021 0.00000 0.01340 0.01297 1.85321 A54 1.65079 0.00010 0.00000 0.01903 0.01891 1.66970 A55 1.89569 -0.00002 0.00000 0.00612 0.00599 1.90169 A56 1.83313 0.00011 0.00000 0.01508 0.01476 1.84789 A57 1.50021 -0.00009 0.00000 0.00478 0.00491 1.50512 A58 2.05077 -0.00001 0.00000 0.00834 0.00785 2.05863 A59 2.08684 0.00015 0.00000 0.01618 0.01534 2.10217 A60 2.05374 -0.00005 0.00000 -0.00057 -0.00090 2.05284 A61 0.76993 0.00004 0.00000 -0.00744 -0.00741 0.76252 A62 2.17962 -0.00018 0.00000 -0.03443 -0.03413 2.14549 A63 1.50970 -0.00004 0.00000 0.01440 0.01419 1.52389 A64 2.26430 -0.00002 0.00000 -0.02843 -0.02830 2.23600 A65 1.45717 -0.00020 0.00000 -0.02054 -0.02028 1.43689 A66 1.54639 -0.00013 0.00000 -0.00184 -0.00198 1.54441 A67 2.05324 0.00012 0.00000 0.02685 0.02610 2.07934 A68 2.06259 0.00015 0.00000 0.00340 0.00323 2.06582 A69 1.96190 -0.00006 0.00000 0.00436 0.00375 1.96565 A70 1.24376 0.00026 0.00000 0.03140 0.03103 1.27479 D1 -2.36940 -0.00002 0.00000 0.01689 0.01698 -2.35241 D2 1.43789 0.00002 0.00000 -0.02386 -0.02392 1.41397 D3 -0.58265 0.00011 0.00000 0.00882 0.00861 -0.57404 D4 -0.87132 -0.00004 0.00000 0.01114 0.01105 -0.86027 D5 2.85092 -0.00008 0.00000 -0.00237 -0.00254 2.84838 D6 -0.74344 -0.00004 0.00000 0.04768 0.04779 -0.69565 D7 -1.80139 0.00003 0.00000 0.01948 0.01954 -1.78185 D8 0.41453 -0.00008 0.00000 -0.04770 -0.04799 0.36654 D9 3.10335 -0.00005 0.00000 0.00234 0.00234 3.10569 D10 2.04540 0.00002 0.00000 -0.02585 -0.02591 2.01949 D11 -1.58408 -0.00002 0.00000 -0.03590 -0.03596 -1.62004 D12 1.10474 0.00002 0.00000 0.01414 0.01437 1.11911 D13 0.04679 0.00009 0.00000 -0.01405 -0.01388 0.03291 D14 -1.18956 -0.00021 0.00000 -0.00160 -0.00164 -1.19120 D15 -1.64819 -0.00027 0.00000 -0.00591 -0.00594 -1.65412 D16 3.09686 -0.00015 0.00000 0.00410 0.00428 3.10114 D17 -1.13546 -0.00019 0.00000 0.01074 0.01116 -1.12431 D18 0.74820 -0.00021 0.00000 -0.05832 -0.05827 0.68992 D19 -3.08548 0.00012 0.00000 -0.03161 -0.03159 -3.11707 D20 -0.69288 -0.00003 0.00000 -0.03239 -0.03258 -0.72546 D21 -1.11838 0.00006 0.00000 -0.04030 -0.04035 -1.15873 D22 -1.09024 0.00001 0.00000 -0.04955 -0.04937 -1.13960 D23 -2.84706 -0.00016 0.00000 -0.00628 -0.00624 -2.85330 D24 -0.39756 0.00017 0.00000 0.02043 0.02045 -0.37711 D25 1.99504 0.00002 0.00000 0.01966 0.01946 2.01450 D26 1.56955 0.00011 0.00000 0.01175 0.01169 1.58123 D27 1.59769 0.00006 0.00000 0.00250 0.00267 1.60036 D28 1.44304 -0.00021 0.00000 -0.03184 -0.03167 1.41137 D29 -2.39064 0.00012 0.00000 -0.00513 -0.00499 -2.39563 D30 0.00196 -0.00004 0.00000 -0.00590 -0.00598 -0.00401 D31 -0.42353 0.00005 0.00000 -0.01381 -0.01375 -0.43728 D32 -0.39539 0.00000 0.00000 -0.02306 -0.02277 -0.41816 D33 1.80412 -0.00007 0.00000 -0.03585 -0.03578 1.76833 D34 -2.02956 0.00026 0.00000 -0.00914 -0.00910 -2.03866 D35 0.36304 0.00010 0.00000 -0.00992 -0.01009 0.35295 D36 -0.06246 0.00019 0.00000 -0.01783 -0.01786 -0.08032 D37 -0.03432 0.00014 0.00000 -0.02708 -0.02688 -0.06119 D38 2.46065 0.00012 0.00000 -0.00272 -0.00256 2.45808 D39 1.42917 -0.00007 0.00000 -0.00178 -0.00173 1.42744 D40 1.98272 0.00002 0.00000 0.00827 0.00832 1.99104 D41 -2.12341 0.00006 0.00000 0.00075 0.00105 -2.12237 D42 -1.70285 0.00013 0.00000 0.00769 0.00778 -1.69506 D43 -2.73432 -0.00006 0.00000 0.00862 0.00861 -2.72571 D44 -2.18077 0.00003 0.00000 0.01867 0.01866 -2.16211 D45 -0.00372 0.00007 0.00000 0.01116 0.01139 0.00767 D46 -2.53030 0.00018 0.00000 -0.00977 -0.00967 -2.53996 D47 2.72141 -0.00001 0.00000 -0.00883 -0.00884 2.71258 D48 -3.00822 0.00008 0.00000 0.00121 0.00122 -3.00701 D49 -0.83117 0.00012 0.00000 -0.00630 -0.00606 -0.83723 D50 -0.87934 0.00024 0.00000 -0.02017 -0.02015 -0.89950 D51 1.14221 -0.00022 0.00000 -0.01920 -0.01903 1.12318 D52 -3.09255 -0.00012 0.00000 -0.00571 -0.00573 -3.09827 D53 1.19943 -0.00015 0.00000 -0.02567 -0.02567 1.17377 D54 1.66081 0.00000 0.00000 -0.02874 -0.02869 1.63212 D55 0.82894 0.00002 0.00000 0.00873 0.00871 0.83766 D56 -0.00370 0.00007 0.00000 0.01108 0.01139 0.00769 D57 2.10905 0.00010 0.00000 0.03044 0.03053 2.13958 D58 2.99932 0.00004 0.00000 0.01866 0.01855 3.01787 D59 2.16667 0.00009 0.00000 0.02101 0.02123 2.18791 D60 -2.00376 0.00011 0.00000 0.04037 0.04037 -1.96338 D61 2.53533 -0.00007 0.00000 -0.00982 -0.00974 2.52559 D62 1.70269 -0.00002 0.00000 -0.00747 -0.00706 1.69563 D63 -2.46774 0.00001 0.00000 0.01189 0.01208 -2.45566 D64 -2.71522 -0.00003 0.00000 -0.01882 -0.01890 -2.73412 D65 2.73532 0.00002 0.00000 -0.01647 -0.01622 2.71910 D66 -1.43511 0.00004 0.00000 0.00289 0.00291 -1.43219 D67 -0.89219 -0.00002 0.00000 0.00697 0.00746 -0.88473 D68 0.43286 -0.00004 0.00000 -0.01445 -0.01451 0.41835 D69 0.07582 -0.00012 0.00000 -0.01959 -0.01965 0.05618 D70 -1.55247 -0.00007 0.00000 -0.03576 -0.03589 -1.58836 D71 1.13186 0.00011 0.00000 0.02004 0.02025 1.15211 D72 0.41096 -0.00008 0.00000 -0.02148 -0.02134 0.38962 D73 0.05393 -0.00016 0.00000 -0.02661 -0.02648 0.02745 D74 -1.57436 -0.00011 0.00000 -0.04278 -0.04272 -1.61709 D75 1.10996 0.00007 0.00000 0.01302 0.01342 1.12338 D76 0.00195 -0.00004 0.00000 -0.00585 -0.00598 -0.00402 D77 -0.35509 -0.00012 0.00000 -0.01099 -0.01111 -0.36620 D78 -1.98338 -0.00007 0.00000 -0.02716 -0.02736 -2.01074 D79 0.70095 0.00011 0.00000 0.02864 0.02878 0.72973 D80 -1.44389 -0.00008 0.00000 0.01824 0.01812 -1.42577 D81 -1.80093 -0.00016 0.00000 0.01310 0.01298 -1.78795 D82 2.85397 -0.00011 0.00000 -0.00307 -0.00326 2.85070 D83 -0.74489 0.00007 0.00000 0.05273 0.05288 -0.69201 D84 2.40353 0.00001 0.00000 -0.02715 -0.02730 2.37622 D85 2.04649 -0.00007 0.00000 -0.03229 -0.03244 2.01405 D86 0.41820 -0.00002 0.00000 -0.04846 -0.04869 0.36951 D87 3.10252 0.00016 0.00000 0.00734 0.00746 3.10998 D88 -0.03695 -0.00005 0.00000 -0.02843 -0.02821 -0.06516 D89 1.80610 -0.00025 0.00000 -0.05449 -0.05497 1.75113 D90 -2.02943 0.00002 0.00000 -0.00207 -0.00217 -2.03160 D91 -1.09527 -0.00014 0.00000 -0.05159 -0.05148 -1.14675 D92 0.74778 -0.00034 0.00000 -0.07765 -0.07824 0.66954 D93 -3.08775 -0.00007 0.00000 -0.02522 -0.02544 -3.11319 D94 1.58830 0.00006 0.00000 0.00660 0.00672 1.59501 D95 -2.85184 -0.00015 0.00000 -0.01946 -0.02004 -2.87188 D96 -0.40419 0.00012 0.00000 0.03297 0.03276 -0.37143 D97 0.58158 0.00017 0.00000 -0.01612 -0.01520 0.56638 D98 0.86374 0.00019 0.00000 -0.00154 -0.00136 0.86238 D99 -1.43658 0.00030 0.00000 0.03565 0.03636 -1.40022 D100 2.36085 -0.00003 0.00000 -0.01285 -0.01275 2.34810 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.057786 0.001800 NO RMS Displacement 0.012190 0.001200 NO Predicted change in Energy=-1.087358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981811 2.193971 -0.054060 2 1 0 -0.522515 1.274459 -0.411367 3 1 0 -2.065351 2.198686 -0.170667 4 6 0 -0.284428 3.398589 -0.239804 5 1 0 -0.840993 4.331443 -0.145635 6 6 0 1.110615 3.445857 -0.056289 7 1 0 1.700210 2.601275 -0.410830 8 1 0 1.623105 4.399741 -0.184599 9 6 0 -0.763582 1.832559 1.896384 10 1 0 -1.363057 2.667005 2.257358 11 1 0 -1.263200 0.871223 2.012432 12 6 0 0.628330 1.892616 2.079910 13 1 0 1.197298 0.967588 1.981050 14 6 0 1.319629 3.106245 1.902450 15 1 0 0.858350 4.031955 2.237065 16 1 0 2.401265 3.108380 2.027004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088173 0.000000 3 H 1.089807 1.814517 0.000000 4 C 1.404261 2.144306 2.148542 0.000000 5 H 2.144062 3.084994 2.459335 1.090343 0.000000 6 C 2.438333 2.740102 3.413982 1.407855 2.144998 7 H 2.736132 2.588619 3.794628 2.145634 3.085696 8 H 3.415852 3.797695 4.295293 2.155002 2.465352 9 C 1.995613 2.386482 2.470091 2.691716 3.228042 10 H 2.389929 3.125345 2.570573 2.816819 2.969391 11 H 2.469662 2.566323 2.677970 3.523938 4.099834 12 C 2.690204 2.813009 3.523449 2.912414 3.613840 13 H 3.224004 2.962361 4.097605 3.610743 4.471346 14 C 3.155440 3.478890 4.071801 2.692158 3.219324 15 H 3.466069 4.065066 4.207859 2.800352 2.941891 16 H 4.075803 4.225802 5.060430 3.526412 4.090046 6 7 8 9 10 6 C 0.000000 7 H 1.089330 0.000000 8 H 1.090414 1.814278 0.000000 9 C 3.150917 3.461853 4.076418 0.000000 10 H 3.475432 4.062899 4.228792 1.089024 0.000000 11 H 4.067351 4.200842 5.060448 1.089611 1.815157 12 C 2.684866 2.802660 3.521825 1.405243 2.144012 13 H 3.209374 2.939888 4.080566 2.144853 3.085414 14 C 1.998920 2.398145 2.474066 2.441737 2.741477 15 H 2.380467 3.125207 2.566042 2.753919 2.607326 16 H 2.473819 2.586826 2.676627 3.414826 3.797103 11 12 13 14 15 11 H 0.000000 12 C 2.150741 0.000000 13 H 2.462585 1.090492 0.000000 14 C 3.417371 1.407935 2.143594 0.000000 15 H 3.813353 2.157401 3.093666 1.087053 0.000000 16 H 4.293412 2.150390 2.456549 1.088786 1.810443 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 0.994307 -1.197572 0.248610 2 1 0 0.855735 -1.284112 1.324449 3 1 0 1.373577 -2.113479 -0.204100 4 6 0 1.432238 0.033366 -0.266130 5 1 0 1.835387 0.049736 -1.279072 6 6 0 0.933943 1.239983 0.260969 7 1 0 0.787891 1.303579 1.338589 8 1 0 1.273974 2.180549 -0.173446 9 6 0 -0.937585 -1.242956 -0.249592 10 1 0 -0.798558 -1.320420 -1.326924 11 1 0 -1.272681 -2.176254 0.201981 12 6 0 -1.430346 -0.032265 0.266277 13 1 0 -1.829523 -0.033874 1.281082 14 6 0 -0.994930 1.198077 -0.261885 15 1 0 -0.833282 1.286667 -1.333196 16 1 0 -1.378272 2.115808 0.181140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5030530 4.0139613 2.4375045 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9322482484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556819339 A.U. after 13 cycles Convg = 0.5276D-08 -V/T = 2.0103 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 -0.000385885 -0.000741024 0.000956335 2 1 -0.000137629 -0.000024312 -0.000059756 3 1 0.000162797 -0.000173675 0.000152973 4 6 0.002661856 0.001117517 -0.001364676 5 1 -0.000113180 -0.000087110 0.000660856 6 6 -0.001116854 -0.000689383 -0.000349846 7 1 -0.000162378 0.000596408 0.000571976 8 1 -0.000550623 -0.000356243 0.000380624 9 6 -0.000019220 0.001162434 -0.000623380 10 1 0.000101389 -0.000600689 -0.000282402 11 1 0.000073221 0.000083405 -0.000183190 12 6 0.000731266 0.002448851 0.002357802 13 1 -0.000109331 0.000154477 -0.000366678 14 6 -0.000676445 -0.002371251 -0.002942491 15 1 -0.001026441 -0.000426605 0.001407477 16 1 0.000567457 -0.000092799 -0.000315623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942491 RMS 0.001003974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001873619 RMS 0.000257534 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01804 0.00239 0.00334 0.00435 0.00471 Eigenvalues --- 0.00728 0.00776 0.00830 0.00879 0.00905 Eigenvalues --- 0.00935 0.00974 0.01028 0.01116 0.01294 Eigenvalues --- 0.01482 0.01597 0.01793 0.02164 0.02860 Eigenvalues --- 0.03117 0.04081 0.04226 0.04379 0.05286 Eigenvalues --- 0.05628 0.06028 0.08172 0.19404 0.21270 Eigenvalues --- 0.23966 0.26235 0.27719 0.28339 0.30536 Eigenvalues --- 0.31181 0.32002 0.33143 0.36705 0.38815 Eigenvalues --- 0.39741 0.39936 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R23 R9 1 -0.32983 0.26203 -0.24587 -0.23293 0.20812 R6 R17 A28 D19 D24 1 0.17807 -0.14793 0.13878 -0.13334 -0.12804 RFO step: Lambda0=2.310182739D-06 Lambda=-2.97913594D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00727855 RMS(Int)= 0.00014102 Iteration 2 RMS(Cart)= 0.00008027 RMS(Int)= 0.00009036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05635 -0.00025 0.00000 0.00130 0.00134 2.05768 R2 2.05944 -0.00009 0.00000 0.00049 0.00044 2.05988 R3 2.65367 0.00066 0.00000 0.00709 0.00712 2.66078 R4 3.77116 -0.00009 0.00000 -0.05837 -0.05840 3.71277 R5 4.51631 -0.00029 0.00000 -0.03569 -0.03574 4.48057 R6 4.66699 -0.00021 0.00000 -0.05165 -0.05162 4.61536 R7 4.50980 0.00000 0.00000 -0.02857 -0.02857 4.48122 R8 5.31582 0.00007 0.00000 -0.00944 -0.00941 5.30641 R9 4.66780 -0.00014 0.00000 -0.05114 -0.05110 4.61670 R10 2.06045 0.00004 0.00000 0.00033 0.00033 2.06078 R11 2.66046 -0.00126 0.00000 -0.00249 -0.00267 2.65779 R12 5.08661 0.00007 0.00000 -0.03274 -0.03271 5.05390 R13 5.32302 0.00007 0.00000 -0.01637 -0.01637 5.30665 R14 5.29190 -0.00058 0.00000 0.00429 0.00437 5.29627 R15 2.05853 -0.00034 0.00000 -0.00121 -0.00128 2.05725 R16 2.06058 -0.00053 0.00000 -0.00126 -0.00134 2.05924 R17 5.07366 -0.00038 0.00000 -0.02231 -0.02230 5.05136 R18 3.77741 -0.00003 0.00000 -0.05850 -0.05858 3.71884 R19 4.49843 0.00039 0.00000 -0.01288 -0.01280 4.48563 R20 4.67484 -0.00002 0.00000 -0.05425 -0.05436 4.62048 R21 5.29626 -0.00013 0.00000 0.00043 0.00045 5.29671 R22 4.53184 -0.00045 0.00000 -0.04346 -0.04349 4.48835 R23 4.67531 -0.00011 0.00000 -0.05379 -0.05375 4.62156 R24 2.05796 -0.00054 0.00000 -0.00128 -0.00128 2.05668 R25 2.05907 0.00005 0.00000 0.00064 0.00060 2.05967 R26 2.65553 -0.00011 0.00000 0.00468 0.00464 2.66016 R27 2.06073 -0.00015 0.00000 0.00007 0.00007 2.06080 R28 2.66061 -0.00187 0.00000 -0.00144 -0.00140 2.65921 R29 2.05423 0.00037 0.00000 0.00255 0.00262 2.05685 R30 2.05751 0.00041 0.00000 0.00163 0.00167 2.05918 A1 1.96945 -0.00002 0.00000 -0.00587 -0.00589 1.96356 A2 2.06216 0.00002 0.00000 -0.00391 -0.00406 2.05810 A3 2.15574 0.00001 0.00000 0.01607 0.01610 2.17184 A4 1.44069 0.00007 0.00000 0.00951 0.00949 1.45018 A5 2.06678 0.00003 0.00000 -0.00316 -0.00323 2.06355 A6 1.51479 -0.00003 0.00000 -0.00136 -0.00138 1.51341 A7 1.54936 0.00000 0.00000 -0.00302 -0.00303 1.54633 A8 2.24813 -0.00011 0.00000 0.01206 0.01211 2.26023 A9 0.76493 -0.00009 0.00000 0.00612 0.00615 0.77108 A10 1.26211 -0.00008 0.00000 -0.01050 -0.01052 1.25159 A11 2.05896 -0.00013 0.00000 -0.00495 -0.00517 2.05379 A12 2.09863 -0.00013 0.00000 -0.00532 -0.00546 2.09317 A13 1.85427 -0.00042 0.00000 -0.01314 -0.01324 1.84102 A14 2.05536 0.00018 0.00000 -0.00158 -0.00173 2.05363 A15 1.91596 -0.00024 0.00000 -0.01450 -0.01452 1.90145 A16 1.52095 -0.00013 0.00000 -0.01581 -0.01582 1.50514 A17 1.50917 -0.00003 0.00000 -0.00823 -0.00821 1.50096 A18 1.66340 -0.00006 0.00000 -0.00313 -0.00317 1.66023 A19 1.84689 0.00000 0.00000 -0.00464 -0.00468 1.84221 A20 1.04984 -0.00043 0.00000 -0.00192 -0.00200 1.04784 A21 0.96538 -0.00034 0.00000 -0.00171 -0.00176 0.96362 A22 2.05767 0.00023 0.00000 0.00060 0.00051 2.05818 A23 2.07117 -0.00019 0.00000 -0.00616 -0.00621 2.06496 A24 1.47695 0.00028 0.00000 0.00477 0.00483 1.48178 A25 1.79839 0.00002 0.00000 0.00900 0.00896 1.80735 A26 2.24231 0.00014 0.00000 0.01499 0.01505 2.25736 A27 1.96661 -0.00006 0.00000 -0.00358 -0.00358 1.96303 A28 2.16736 -0.00009 0.00000 0.00603 0.00592 2.17328 A29 1.45648 -0.00016 0.00000 -0.00122 -0.00128 1.45520 A30 2.32421 -0.00029 0.00000 -0.00003 -0.00009 2.32412 A31 1.51856 0.00016 0.00000 -0.00138 -0.00131 1.51725 A32 1.54402 0.00003 0.00000 -0.00118 -0.00115 1.54287 A33 0.87222 -0.00042 0.00000 -0.00135 -0.00148 0.87074 A34 0.85629 -0.00022 0.00000 0.00635 0.00637 0.86266 A35 0.76347 0.00012 0.00000 0.00666 0.00661 0.77008 A36 1.80105 0.00002 0.00000 0.00882 0.00884 1.80989 A37 0.76508 -0.00006 0.00000 0.00598 0.00601 0.77109 A38 0.86406 0.00009 0.00000 0.00667 0.00668 0.87074 A39 2.15955 -0.00003 0.00000 0.01243 0.01241 2.17196 A40 1.51375 -0.00007 0.00000 -0.00114 -0.00113 1.51262 A41 0.85457 0.00013 0.00000 0.00817 0.00821 0.86278 A42 1.44416 -0.00003 0.00000 0.00614 0.00607 1.45023 A43 1.54904 -0.00006 0.00000 -0.00330 -0.00331 1.54573 A44 2.24589 0.00002 0.00000 0.01420 0.01427 2.26016 A45 2.31781 0.00006 0.00000 0.00491 0.00494 2.32275 A46 1.47310 -0.00008 0.00000 0.00736 0.00738 1.48048 A47 1.96960 -0.00015 0.00000 -0.00579 -0.00585 1.96375 A48 2.05919 0.00018 0.00000 -0.00049 -0.00062 2.05857 A49 2.06915 -0.00001 0.00000 -0.00577 -0.00580 2.06335 A50 1.04254 -0.00008 0.00000 0.00419 0.00413 1.04667 A51 0.95815 -0.00006 0.00000 0.00427 0.00421 0.96236 A52 1.51754 -0.00011 0.00000 -0.01298 -0.01296 1.50457 A53 1.85321 -0.00011 0.00000 -0.01060 -0.01077 1.84244 A54 1.66970 -0.00014 0.00000 -0.00897 -0.00901 1.66068 A55 1.90169 -0.00003 0.00000 -0.00435 -0.00437 1.89731 A56 1.84789 -0.00014 0.00000 -0.00766 -0.00775 1.84014 A57 1.50512 0.00002 0.00000 -0.00480 -0.00476 1.50037 A58 2.05863 -0.00003 0.00000 -0.00458 -0.00472 2.05390 A59 2.10217 -0.00001 0.00000 -0.00809 -0.00843 2.09375 A60 2.05284 -0.00006 0.00000 0.00007 -0.00005 2.05279 A61 0.76252 -0.00014 0.00000 0.00712 0.00716 0.76969 A62 2.14549 0.00010 0.00000 0.02581 0.02601 2.17150 A63 1.52389 -0.00010 0.00000 -0.00694 -0.00705 1.51683 A64 2.23600 0.00035 0.00000 0.02002 0.02017 2.25617 A65 1.43689 0.00023 0.00000 0.01696 0.01704 1.45393 A66 1.54441 -0.00012 0.00000 -0.00198 -0.00205 1.54237 A67 2.07934 -0.00043 0.00000 -0.01916 -0.01950 2.05984 A68 2.06582 0.00014 0.00000 -0.00093 -0.00106 2.06475 A69 1.96565 -0.00002 0.00000 -0.00176 -0.00201 1.96363 A70 1.27479 -0.00018 0.00000 -0.01906 -0.01923 1.25556 D1 -2.35241 -0.00004 0.00000 -0.00767 -0.00766 -2.36007 D2 1.41397 -0.00008 0.00000 0.01269 0.01266 1.42663 D3 -0.57404 -0.00009 0.00000 -0.00482 -0.00490 -0.57894 D4 -0.86027 0.00000 0.00000 -0.00591 -0.00597 -0.86623 D5 2.84838 0.00016 0.00000 0.00379 0.00376 2.85214 D6 -0.69565 0.00000 0.00000 -0.02892 -0.02885 -0.72450 D7 -1.78185 -0.00016 0.00000 -0.01490 -0.01485 -1.79670 D8 0.36654 0.00013 0.00000 0.02629 0.02622 0.39276 D9 3.10569 -0.00003 0.00000 -0.00642 -0.00639 3.09930 D10 2.01949 -0.00019 0.00000 0.00759 0.00761 2.02710 D11 -1.62004 0.00021 0.00000 0.02324 0.02322 -1.59683 D12 1.11911 0.00004 0.00000 -0.00947 -0.00939 1.10972 D13 0.03291 -0.00011 0.00000 0.00454 0.00461 0.03752 D14 -1.19120 0.00010 0.00000 -0.00259 -0.00261 -1.19381 D15 -1.65412 0.00014 0.00000 -0.00150 -0.00150 -1.65562 D16 3.10114 0.00004 0.00000 -0.00464 -0.00461 3.09653 D17 -1.12431 -0.00006 0.00000 -0.00945 -0.00929 -1.13360 D18 0.68992 0.00022 0.00000 0.03060 0.03062 0.72054 D19 -3.11707 0.00017 0.00000 0.01508 0.01507 -3.10200 D20 -0.72546 -0.00008 0.00000 0.01562 0.01555 -0.70991 D21 -1.15873 0.00028 0.00000 0.01816 0.01814 -1.14060 D22 -1.13960 0.00013 0.00000 0.02047 0.02050 -1.11911 D23 -2.85330 -0.00002 0.00000 -0.00279 -0.00276 -2.85606 D24 -0.37711 -0.00006 0.00000 -0.01832 -0.01831 -0.39542 D25 2.01450 -0.00031 0.00000 -0.01778 -0.01783 1.99667 D26 1.58123 0.00004 0.00000 -0.01524 -0.01524 1.56599 D27 1.60036 -0.00010 0.00000 -0.01293 -0.01289 1.58748 D28 1.41137 0.00024 0.00000 0.01691 0.01697 1.42834 D29 -2.39563 0.00019 0.00000 0.00139 0.00142 -2.39421 D30 -0.00401 -0.00006 0.00000 0.00193 0.00190 -0.00211 D31 -0.43728 0.00030 0.00000 0.00447 0.00448 -0.43280 D32 -0.41816 0.00015 0.00000 0.00678 0.00684 -0.41131 D33 1.76833 0.00008 0.00000 0.01892 0.01896 1.78729 D34 -2.03866 0.00003 0.00000 0.00340 0.00341 -2.03525 D35 0.35295 -0.00022 0.00000 0.00394 0.00389 0.35684 D36 -0.08032 0.00014 0.00000 0.00648 0.00647 -0.07385 D37 -0.06119 -0.00001 0.00000 0.00879 0.00883 -0.05236 D38 2.45808 -0.00010 0.00000 0.00465 0.00467 2.46275 D39 1.42744 0.00008 0.00000 0.00345 0.00345 1.43088 D40 1.99104 0.00008 0.00000 0.00251 0.00253 1.99357 D41 -2.12237 0.00002 0.00000 0.00439 0.00448 -2.11789 D42 -1.69506 -0.00001 0.00000 -0.00347 -0.00346 -1.69853 D43 -2.72571 0.00018 0.00000 -0.00467 -0.00468 -2.73040 D44 -2.16211 0.00018 0.00000 -0.00561 -0.00560 -2.16771 D45 0.00767 0.00012 0.00000 -0.00374 -0.00365 0.00402 D46 -2.53996 -0.00021 0.00000 0.00332 0.00336 -2.53660 D47 2.71258 -0.00002 0.00000 0.00213 0.00214 2.71472 D48 -3.00701 -0.00002 0.00000 0.00118 0.00122 -3.00578 D49 -0.83723 -0.00009 0.00000 0.00306 0.00317 -0.83406 D50 -0.89950 -0.00018 0.00000 0.00924 0.00927 -0.89023 D51 1.12318 0.00031 0.00000 0.01541 0.01541 1.13859 D52 -3.09827 0.00013 0.00000 0.00667 0.00666 -3.09162 D53 1.17377 0.00025 0.00000 0.01798 0.01798 1.19175 D54 1.63212 0.00025 0.00000 0.02013 0.02016 1.65227 D55 0.83766 0.00016 0.00000 -0.00324 -0.00323 0.83443 D56 0.00769 0.00012 0.00000 -0.00376 -0.00367 0.00402 D57 2.13958 0.00000 0.00000 -0.01449 -0.01446 2.12513 D58 3.01787 0.00001 0.00000 -0.00719 -0.00721 3.01066 D59 2.18791 -0.00003 0.00000 -0.00772 -0.00766 2.18025 D60 -1.96338 -0.00014 0.00000 -0.01844 -0.01844 -1.98183 D61 2.52559 -0.00014 0.00000 0.00272 0.00278 2.52838 D62 1.69563 -0.00019 0.00000 0.00219 0.00234 1.69797 D63 -2.45566 -0.00030 0.00000 -0.00853 -0.00844 -2.46411 D64 -2.73412 0.00034 0.00000 0.00982 0.00983 -2.72429 D65 2.71910 0.00030 0.00000 0.00930 0.00939 2.72849 D66 -1.43219 0.00018 0.00000 -0.00143 -0.00140 -1.43359 D67 -0.88473 -0.00017 0.00000 0.00054 0.00076 -0.88397 D68 0.41835 0.00007 0.00000 0.00674 0.00674 0.42509 D69 0.05618 0.00014 0.00000 0.00783 0.00784 0.06401 D70 -1.58836 0.00020 0.00000 0.01920 0.01917 -1.56919 D71 1.15211 -0.00009 0.00000 -0.01538 -0.01531 1.13680 D72 0.38962 0.00005 0.00000 0.00873 0.00874 0.39837 D73 0.02745 0.00012 0.00000 0.00981 0.00984 0.03729 D74 -1.61709 0.00019 0.00000 0.02119 0.02117 -1.59592 D75 1.12338 -0.00011 0.00000 -0.01340 -0.01330 1.11008 D76 -0.00402 -0.00006 0.00000 0.00195 0.00191 -0.00211 D77 -0.36620 0.00001 0.00000 0.00303 0.00301 -0.36319 D78 -2.01074 0.00008 0.00000 0.01441 0.01434 -1.99640 D79 0.72973 -0.00022 0.00000 -0.02018 -0.02014 0.70960 D80 -1.42577 -0.00008 0.00000 -0.01053 -0.01057 -1.43634 D81 -1.78795 -0.00001 0.00000 -0.00944 -0.00947 -1.79741 D82 2.85070 0.00005 0.00000 0.00194 0.00186 2.85256 D83 -0.69201 -0.00024 0.00000 -0.03265 -0.03261 -0.72463 D84 2.37622 -0.00004 0.00000 0.01050 0.01047 2.38669 D85 2.01405 0.00003 0.00000 0.01159 0.01157 2.02561 D86 0.36951 0.00010 0.00000 0.02296 0.02290 0.39241 D87 3.10998 -0.00020 0.00000 -0.01163 -0.01158 3.09840 D88 -0.06516 0.00028 0.00000 0.01320 0.01325 -0.05191 D89 1.75113 0.00049 0.00000 0.03568 0.03542 1.78655 D90 -2.03160 -0.00001 0.00000 -0.00099 -0.00104 -2.03264 D91 -1.14675 0.00036 0.00000 0.02759 0.02761 -1.11914 D92 0.66954 0.00057 0.00000 0.05007 0.04978 0.71933 D93 -3.11319 0.00007 0.00000 0.01340 0.01332 -3.09987 D94 1.59501 0.00008 0.00000 -0.00792 -0.00788 1.58713 D95 -2.87188 0.00028 0.00000 0.01457 0.01429 -2.85759 D96 -0.37143 -0.00021 0.00000 -0.02211 -0.02218 -0.39361 D97 0.56638 -0.00026 0.00000 0.00496 0.00527 0.57166 D98 0.86238 -0.00031 0.00000 0.00365 0.00378 0.86616 D99 -1.40022 -0.00075 0.00000 -0.02487 -0.02451 -1.42473 D100 2.34810 -0.00034 0.00000 0.00908 0.00915 2.35725 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.040735 0.001800 NO RMS Displacement 0.007290 0.001200 NO Predicted change in Energy=-1.550962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976299 2.187251 -0.039952 2 1 0 -0.519031 1.268789 -0.404637 3 1 0 -2.059675 2.190261 -0.160262 4 6 0 -0.280524 3.394845 -0.240333 5 1 0 -0.839598 4.325109 -0.134163 6 6 0 1.111385 3.443539 -0.044649 7 1 0 1.706639 2.606796 -0.406167 8 1 0 1.617847 4.400156 -0.170496 9 6 0 -0.766086 1.842866 1.882885 10 1 0 -1.365799 2.674676 2.247495 11 1 0 -1.267032 0.882498 2.004099 12 6 0 0.626559 1.896907 2.080947 13 1 0 1.189793 0.969202 1.974266 14 6 0 1.318168 3.106341 1.883112 15 1 0 0.856571 4.024082 2.242810 16 1 0 2.400947 3.108273 2.005448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088880 0.000000 3 H 1.090040 1.811743 0.000000 4 C 1.408026 2.145692 2.150072 0.000000 5 H 2.144295 3.084965 2.459034 1.090517 0.000000 6 C 2.436536 2.741785 3.411699 1.406440 2.142781 7 H 2.740125 2.596896 3.797247 2.144140 3.083814 8 H 3.412270 3.798227 4.290444 2.149266 2.458859 9 C 1.964712 2.371361 2.443051 2.674409 3.199284 10 H 2.371014 3.118868 2.552139 2.808158 2.945015 11 H 2.442345 2.551614 2.650091 3.510350 4.075100 12 C 2.674260 2.808031 3.510687 2.907741 3.598957 13 H 3.198854 2.944318 4.075074 3.598614 4.452641 14 C 3.131690 3.462035 4.052703 2.673587 3.195426 15 H 3.456062 4.061144 4.200255 2.802663 2.935576 16 H 4.054348 4.209333 5.042836 3.509408 4.069368 6 7 8 9 10 6 C 0.000000 7 H 1.088652 0.000000 8 H 1.089705 1.810958 0.000000 9 C 3.130885 3.455100 4.054534 0.000000 10 H 3.461432 4.060345 4.210238 1.088349 0.000000 11 H 4.051317 4.198250 5.042352 1.089930 1.811326 12 C 2.673067 2.802900 3.509687 1.407697 2.145263 13 H 3.194450 2.935184 4.068745 2.144086 3.084533 14 C 1.967924 2.375133 2.445623 2.437311 2.742770 15 H 2.373695 3.122242 2.558323 2.742310 2.599970 16 H 2.445051 2.559186 2.648951 3.412679 3.799338 11 12 13 14 15 11 H 0.000000 12 C 2.149563 0.000000 13 H 2.458535 1.090528 0.000000 14 C 3.412239 1.407193 2.142931 0.000000 15 H 3.799503 2.145688 3.084712 1.088441 0.000000 16 H 4.290472 2.149781 2.458352 1.089670 1.811117 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 0.953129 -1.216043 0.251897 2 1 0 0.819504 -1.299593 1.329312 3 1 0 1.317159 -2.140595 -0.196292 4 6 0 1.430339 0.005536 -0.260502 5 1 0 1.823402 0.009079 -1.277712 6 6 0 0.946035 1.220478 0.256644 7 1 0 0.808331 1.297274 1.333818 8 1 0 1.305229 2.149817 -0.184679 9 6 0 -0.945827 -1.221748 -0.252113 10 1 0 -0.811722 -1.304925 -1.328960 11 1 0 -1.303618 -2.148296 0.196708 12 6 0 -1.430382 -0.003414 0.260215 13 1 0 -1.822990 -0.002071 1.277618 14 6 0 -0.953760 1.215546 -0.256658 15 1 0 -0.814935 1.295039 -1.333278 16 1 0 -1.317568 2.142141 0.186565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5157001 4.0754344 2.4613089 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6894858934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980181 A.U. after 12 cycles Convg = 0.5192D-08 -V/T = 2.0102 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 0.000078096 -0.000113940 0.000150349 2 1 -0.000126727 0.000160771 -0.000010289 3 1 0.000114416 -0.000027310 -0.000049855 4 6 -0.000623548 -0.000007451 -0.000334910 5 1 -0.000031312 -0.000027549 0.000075109 6 6 0.000455863 0.000028054 -0.000342834 7 1 0.000049247 0.000024087 0.000138311 8 1 0.000001895 0.000141658 0.000047029 9 6 -0.000079913 -0.000092396 -0.000338791 10 1 -0.000096840 0.000082602 0.000133034 11 1 -0.000012660 0.000058350 0.000098007 12 6 0.000266548 0.000024204 0.000362932 13 1 -0.000056412 -0.000008320 -0.000051893 14 6 -0.000019776 -0.000236700 0.000040934 15 1 -0.000041009 0.000041085 0.000046847 16 1 0.000122132 -0.000047144 0.000036020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623548 RMS 0.000173634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000398578 RMS 0.000045197 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01767 0.00244 0.00361 0.00430 0.00528 Eigenvalues --- 0.00718 0.00768 0.00827 0.00880 0.00908 Eigenvalues --- 0.00932 0.00966 0.01027 0.01105 0.01297 Eigenvalues --- 0.01436 0.01604 0.01780 0.02151 0.02840 Eigenvalues --- 0.03107 0.04052 0.04205 0.04344 0.05264 Eigenvalues --- 0.05591 0.05981 0.08112 0.19435 0.21712 Eigenvalues --- 0.23972 0.26114 0.27672 0.28268 0.30507 Eigenvalues --- 0.31159 0.31949 0.33156 0.36670 0.38810 Eigenvalues --- 0.39742 0.39925 Eigenvectors required to have negative eigenvalues: R18 R4 R9 R20 R23 1 -0.29522 0.29169 0.23074 -0.22496 -0.20649 R6 R5 D24 A28 D19 1 0.20231 0.13695 -0.13260 0.13187 -0.12539 RFO step: Lambda0=1.561562794D-06 Lambda=-6.02293512D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080314 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05768 -0.00008 0.00000 -0.00071 -0.00071 2.05698 R2 2.05988 -0.00007 0.00000 -0.00026 -0.00026 2.05961 R3 2.66078 -0.00005 0.00000 -0.00049 -0.00049 2.66030 R4 3.71277 -0.00001 0.00000 0.00523 0.00523 3.71800 R5 4.48057 0.00004 0.00000 0.00517 0.00517 4.48574 R6 4.61536 0.00001 0.00000 0.00597 0.00597 4.62133 R7 4.48122 -0.00006 0.00000 0.00237 0.00237 4.48359 R8 5.30641 0.00008 0.00000 0.00400 0.00400 5.31041 R9 4.61670 -0.00004 0.00000 0.00572 0.00572 4.62241 R10 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R11 2.65779 0.00040 0.00000 0.00229 0.00229 2.66007 R12 5.05390 0.00001 0.00000 0.00435 0.00435 5.05825 R13 5.30665 0.00003 0.00000 0.00516 0.00516 5.31180 R14 5.29627 0.00013 0.00000 0.00530 0.00530 5.30156 R15 2.05725 -0.00002 0.00000 -0.00025 -0.00025 2.05701 R16 2.05924 0.00005 0.00000 0.00023 0.00023 2.05947 R17 5.05136 0.00007 0.00000 0.00410 0.00410 5.05546 R18 3.71884 0.00004 0.00000 -0.00060 -0.00060 3.71823 R19 4.48563 0.00003 0.00000 0.00261 0.00261 4.48825 R20 4.62048 0.00005 0.00000 0.00084 0.00084 4.62131 R21 5.29671 0.00003 0.00000 0.00358 0.00358 5.30030 R22 4.48835 -0.00005 0.00000 -0.00247 -0.00247 4.48588 R23 4.62156 0.00007 0.00000 -0.00089 -0.00089 4.62066 R24 2.05668 0.00010 0.00000 0.00043 0.00043 2.05711 R25 2.05967 -0.00004 0.00000 0.00010 0.00010 2.05977 R26 2.66016 0.00014 0.00000 0.00032 0.00032 2.66049 R27 2.06080 -0.00002 0.00000 -0.00001 -0.00001 2.06078 R28 2.65921 -0.00007 0.00000 0.00181 0.00181 2.66102 R29 2.05685 0.00007 0.00000 0.00034 0.00034 2.05720 R30 2.05918 0.00009 0.00000 0.00024 0.00024 2.05942 A1 1.96356 -0.00002 0.00000 -0.00056 -0.00056 1.96300 A2 2.05810 0.00002 0.00000 0.00092 0.00092 2.05902 A3 2.17184 0.00002 0.00000 -0.00167 -0.00167 2.17017 A4 1.45018 0.00000 0.00000 -0.00077 -0.00077 1.44941 A5 2.06355 -0.00003 0.00000 -0.00020 -0.00020 2.06335 A6 1.51341 0.00000 0.00000 0.00092 0.00091 1.51432 A7 1.54633 0.00001 0.00000 0.00089 0.00089 1.54722 A8 2.26023 0.00002 0.00000 -0.00057 -0.00057 2.25966 A9 0.77108 0.00000 0.00000 -0.00110 -0.00110 0.76999 A10 1.25159 0.00003 0.00000 0.00092 0.00092 1.25251 A11 2.05379 0.00001 0.00000 -0.00063 -0.00063 2.05316 A12 2.09317 -0.00005 0.00000 0.00021 0.00021 2.09338 A13 1.84102 -0.00003 0.00000 -0.00056 -0.00056 1.84046 A14 2.05363 0.00003 0.00000 -0.00115 -0.00116 2.05247 A15 1.90145 -0.00001 0.00000 -0.00248 -0.00248 1.89897 A16 1.50514 -0.00003 0.00000 -0.00220 -0.00220 1.50293 A17 1.50096 0.00003 0.00000 -0.00221 -0.00221 1.49875 A18 1.66023 -0.00003 0.00000 -0.00094 -0.00094 1.65929 A19 1.84221 -0.00002 0.00000 -0.00135 -0.00135 1.84086 A20 1.04784 -0.00002 0.00000 -0.00111 -0.00111 1.04673 A21 0.96362 0.00000 0.00000 -0.00102 -0.00102 0.96260 A22 2.05818 0.00004 0.00000 0.00126 0.00126 2.05944 A23 2.06496 0.00001 0.00000 -0.00077 -0.00078 2.06418 A24 1.48178 -0.00002 0.00000 0.00055 0.00055 1.48233 A25 1.80735 -0.00003 0.00000 0.00058 0.00058 1.80793 A26 2.25736 -0.00001 0.00000 0.00046 0.00046 2.25782 A27 1.96303 0.00000 0.00000 0.00001 0.00001 1.96304 A28 2.17328 -0.00003 0.00000 -0.00150 -0.00150 2.17178 A29 1.45520 -0.00005 0.00000 -0.00150 -0.00150 1.45371 A30 2.32412 -0.00003 0.00000 -0.00066 -0.00066 2.32345 A31 1.51725 0.00000 0.00000 -0.00049 -0.00048 1.51677 A32 1.54287 -0.00001 0.00000 0.00021 0.00021 1.54308 A33 0.87074 -0.00002 0.00000 -0.00059 -0.00059 0.87015 A34 0.86266 -0.00001 0.00000 -0.00038 -0.00038 0.86228 A35 0.77008 0.00003 0.00000 -0.00034 -0.00034 0.76975 A36 1.80989 0.00003 0.00000 0.00042 0.00042 1.81031 A37 0.77109 -0.00003 0.00000 -0.00109 -0.00109 0.77000 A38 0.87074 -0.00002 0.00000 -0.00069 -0.00069 0.87004 A39 2.17196 -0.00002 0.00000 -0.00027 -0.00028 2.17168 A40 1.51262 0.00003 0.00000 0.00078 0.00078 1.51340 A41 0.86278 -0.00003 0.00000 -0.00113 -0.00113 0.86164 A42 1.45023 0.00000 0.00000 0.00052 0.00052 1.45075 A43 1.54573 0.00002 0.00000 0.00093 0.00093 1.54667 A44 2.26016 0.00001 0.00000 -0.00031 -0.00031 2.25985 A45 2.32275 0.00001 0.00000 0.00012 0.00012 2.32286 A46 1.48048 0.00005 0.00000 0.00078 0.00078 1.48126 A47 1.96375 -0.00002 0.00000 -0.00074 -0.00074 1.96300 A48 2.05857 0.00002 0.00000 0.00008 0.00008 2.05865 A49 2.06335 -0.00003 0.00000 -0.00021 -0.00021 2.06314 A50 1.04667 0.00001 0.00000 -0.00025 -0.00025 1.04641 A51 0.96236 0.00004 0.00000 0.00074 0.00074 0.96311 A52 1.50457 0.00003 0.00000 -0.00172 -0.00172 1.50285 A53 1.84244 -0.00001 0.00000 -0.00171 -0.00171 1.84073 A54 1.66068 0.00000 0.00000 -0.00039 -0.00039 1.66029 A55 1.89731 0.00000 0.00000 -0.00167 -0.00167 1.89564 A56 1.84014 0.00001 0.00000 0.00023 0.00023 1.84037 A57 1.50037 0.00000 0.00000 -0.00141 -0.00141 1.49896 A58 2.05390 -0.00002 0.00000 -0.00074 -0.00074 2.05317 A59 2.09375 0.00000 0.00000 -0.00103 -0.00103 2.09272 A60 2.05279 0.00000 0.00000 0.00013 0.00013 2.05292 A61 0.76969 0.00000 0.00000 0.00029 0.00029 0.76997 A62 2.17150 -0.00002 0.00000 0.00192 0.00192 2.17342 A63 1.51683 -0.00003 0.00000 -0.00005 -0.00005 1.51678 A64 2.25617 0.00005 0.00000 0.00192 0.00192 2.25809 A65 1.45393 -0.00002 0.00000 0.00114 0.00114 1.45507 A66 1.54237 -0.00003 0.00000 0.00104 0.00104 1.54340 A67 2.05984 -0.00004 0.00000 -0.00121 -0.00121 2.05863 A68 2.06475 0.00001 0.00000 -0.00096 -0.00096 2.06379 A69 1.96363 0.00003 0.00000 -0.00058 -0.00059 1.96305 A70 1.25556 0.00006 0.00000 -0.00133 -0.00133 1.25423 D1 -2.36007 -0.00001 0.00000 0.00030 0.00030 -2.35977 D2 1.42663 0.00003 0.00000 0.00018 0.00018 1.42681 D3 -0.57894 -0.00002 0.00000 0.00013 0.00013 -0.57881 D4 -0.86623 0.00000 0.00000 0.00103 0.00103 -0.86521 D5 2.85214 0.00000 0.00000 0.00371 0.00371 2.85586 D6 -0.72450 -0.00003 0.00000 -0.00048 -0.00048 -0.72498 D7 -1.79670 0.00002 0.00000 0.00063 0.00063 -1.79607 D8 0.39276 0.00004 0.00000 0.00368 0.00369 0.39644 D9 3.09930 0.00001 0.00000 -0.00051 -0.00051 3.09880 D10 2.02710 0.00006 0.00000 0.00060 0.00060 2.02770 D11 -1.59683 0.00004 0.00000 0.00303 0.00303 -1.59380 D12 1.10972 0.00001 0.00000 -0.00117 -0.00117 1.10855 D13 0.03752 0.00006 0.00000 -0.00006 -0.00006 0.03746 D14 -1.19381 -0.00005 0.00000 0.00104 0.00104 -1.19277 D15 -1.65562 -0.00004 0.00000 0.00127 0.00127 -1.65435 D16 3.09653 -0.00003 0.00000 0.00182 0.00182 3.09835 D17 -1.13360 -0.00002 0.00000 0.00135 0.00135 -1.13225 D18 0.72054 -0.00002 0.00000 0.00066 0.00066 0.72120 D19 -3.10200 0.00005 0.00000 0.00141 0.00141 -3.10059 D20 -0.70991 0.00001 0.00000 0.00063 0.00063 -0.70928 D21 -1.14060 0.00004 0.00000 0.00105 0.00106 -1.13954 D22 -1.11911 0.00003 0.00000 0.00130 0.00130 -1.11780 D23 -2.85606 -0.00006 0.00000 -0.00341 -0.00341 -2.85947 D24 -0.39542 0.00001 0.00000 -0.00265 -0.00265 -0.39807 D25 1.99667 -0.00003 0.00000 -0.00343 -0.00343 1.99324 D26 1.56599 0.00000 0.00000 -0.00301 -0.00301 1.56298 D27 1.58748 0.00000 0.00000 -0.00276 -0.00276 1.58472 D28 1.42834 -0.00004 0.00000 0.00048 0.00048 1.42882 D29 -2.39421 0.00003 0.00000 0.00124 0.00124 -2.39297 D30 -0.00211 -0.00001 0.00000 0.00046 0.00046 -0.00165 D31 -0.43280 0.00002 0.00000 0.00088 0.00088 -0.43192 D32 -0.41131 0.00002 0.00000 0.00113 0.00113 -0.41018 D33 1.78729 -0.00003 0.00000 0.00027 0.00027 1.78756 D34 -2.03525 0.00004 0.00000 0.00103 0.00103 -2.03423 D35 0.35684 0.00000 0.00000 0.00025 0.00025 0.35709 D36 -0.07385 0.00003 0.00000 0.00067 0.00067 -0.07317 D37 -0.05236 0.00003 0.00000 0.00092 0.00092 -0.05144 D38 2.46275 0.00000 0.00000 0.00110 0.00110 2.46386 D39 1.43088 0.00001 0.00000 0.00175 0.00175 1.43263 D40 1.99357 -0.00002 0.00000 0.00102 0.00102 1.99459 D41 -2.11789 -0.00001 0.00000 0.00161 0.00161 -2.11628 D42 -1.69853 0.00001 0.00000 -0.00138 -0.00138 -1.69991 D43 -2.73040 0.00003 0.00000 -0.00073 -0.00073 -2.73113 D44 -2.16771 -0.00001 0.00000 -0.00147 -0.00146 -2.16918 D45 0.00402 0.00001 0.00000 -0.00087 -0.00087 0.00314 D46 -2.53660 0.00003 0.00000 -0.00055 -0.00055 -2.53714 D47 2.71472 0.00005 0.00000 0.00011 0.00011 2.71482 D48 -3.00578 0.00001 0.00000 -0.00063 -0.00063 -3.00641 D49 -0.83406 0.00003 0.00000 -0.00004 -0.00003 -0.83409 D50 -0.89023 0.00002 0.00000 -0.00050 -0.00050 -0.89073 D51 1.13859 -0.00003 0.00000 0.00120 0.00120 1.13979 D52 -3.09162 -0.00001 0.00000 -0.00010 -0.00009 -3.09171 D53 1.19175 0.00001 0.00000 0.00104 0.00104 1.19279 D54 1.65227 0.00004 0.00000 0.00101 0.00101 1.65328 D55 0.83443 -0.00005 0.00000 -0.00124 -0.00124 0.83319 D56 0.00402 0.00001 0.00000 -0.00087 -0.00087 0.00315 D57 2.12513 -0.00001 0.00000 -0.00238 -0.00238 2.12274 D58 3.01066 -0.00006 0.00000 -0.00215 -0.00215 3.00851 D59 2.18025 -0.00001 0.00000 -0.00178 -0.00178 2.17847 D60 -1.98183 -0.00002 0.00000 -0.00329 -0.00329 -1.98512 D61 2.52838 -0.00009 0.00000 -0.00053 -0.00053 2.52785 D62 1.69797 -0.00003 0.00000 -0.00016 -0.00016 1.69780 D63 -2.46411 -0.00005 0.00000 -0.00167 -0.00167 -2.46578 D64 -2.72429 -0.00003 0.00000 -0.00053 -0.00053 -2.72482 D65 2.72849 0.00003 0.00000 -0.00016 -0.00016 2.72833 D66 -1.43359 0.00001 0.00000 -0.00167 -0.00167 -1.43526 D67 -0.88397 -0.00003 0.00000 -0.00089 -0.00089 -0.88486 D68 0.42509 -0.00001 0.00000 -0.00006 -0.00006 0.42503 D69 0.06401 0.00001 0.00000 0.00065 0.00065 0.06466 D70 -1.56919 0.00000 0.00000 0.00240 0.00240 -1.56680 D71 1.13680 -0.00002 0.00000 -0.00163 -0.00163 1.13517 D72 0.39837 0.00001 0.00000 0.00008 0.00008 0.39845 D73 0.03729 0.00002 0.00000 0.00078 0.00078 0.03807 D74 -1.59592 0.00001 0.00000 0.00253 0.00253 -1.59338 D75 1.11008 -0.00001 0.00000 -0.00149 -0.00149 1.10859 D76 -0.00211 -0.00001 0.00000 0.00046 0.00046 -0.00165 D77 -0.36319 0.00001 0.00000 0.00116 0.00116 -0.36203 D78 -1.99640 0.00000 0.00000 0.00291 0.00291 -1.99348 D79 0.70960 -0.00002 0.00000 -0.00111 -0.00111 0.70848 D80 -1.43634 -0.00002 0.00000 -0.00055 -0.00055 -1.43689 D81 -1.79741 -0.00001 0.00000 0.00015 0.00015 -1.79726 D82 2.85256 -0.00001 0.00000 0.00191 0.00191 2.85447 D83 -0.72463 -0.00004 0.00000 -0.00212 -0.00212 -0.72675 D84 2.38669 0.00003 0.00000 0.00105 0.00105 2.38774 D85 2.02561 0.00004 0.00000 0.00175 0.00175 2.02736 D86 0.39241 0.00003 0.00000 0.00350 0.00350 0.39591 D87 3.09840 0.00001 0.00000 -0.00053 -0.00052 3.09788 D88 -0.05191 -0.00003 0.00000 0.00023 0.00023 -0.05167 D89 1.78655 -0.00006 0.00000 0.00224 0.00224 1.78879 D90 -2.03264 -0.00005 0.00000 -0.00215 -0.00215 -2.03479 D91 -1.11914 0.00002 0.00000 0.00157 0.00157 -1.11757 D92 0.71933 -0.00001 0.00000 0.00357 0.00357 0.72290 D93 -3.09987 0.00001 0.00000 -0.00082 -0.00082 -3.10069 D94 1.58713 -0.00001 0.00000 -0.00267 -0.00267 1.58446 D95 -2.85759 -0.00004 0.00000 -0.00067 -0.00067 -2.85826 D96 -0.39361 -0.00002 0.00000 -0.00506 -0.00506 -0.39866 D97 0.57166 0.00005 0.00000 0.00111 0.00111 0.57277 D98 0.86616 0.00007 0.00000 -0.00003 -0.00003 0.86613 D99 -1.42473 0.00003 0.00000 -0.00259 -0.00259 -1.42732 D100 2.35725 0.00002 0.00000 0.00168 0.00168 2.35892 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004214 0.001800 NO RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-2.230740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976798 2.187333 -0.041540 2 1 0 -0.520342 1.268383 -0.404892 3 1 0 -2.059970 2.190552 -0.162422 4 6 0 -0.280962 3.394519 -0.242350 5 1 0 -0.839758 4.324639 -0.133477 6 6 0 1.111961 3.443720 -0.045318 7 1 0 1.708833 2.607753 -0.405571 8 1 0 1.617468 4.401064 -0.170523 9 6 0 -0.765989 1.842717 1.884017 10 1 0 -1.365774 2.674672 2.248851 11 1 0 -1.267232 0.882585 2.006329 12 6 0 0.626799 1.896364 2.082402 13 1 0 1.189390 0.968530 1.973542 14 6 0 1.318336 3.106559 1.882167 15 1 0 0.856775 4.023834 2.243643 16 1 0 2.401128 3.108369 2.005543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.089901 1.810978 0.000000 4 C 1.407768 2.145735 2.149604 0.000000 5 H 2.143667 3.084865 2.458472 1.090518 0.000000 6 C 2.437506 2.743319 3.412520 1.407650 2.143128 7 H 2.742606 2.600603 3.799613 2.145910 3.084972 8 H 3.412837 3.799849 4.290685 2.149960 2.458693 9 C 1.967478 2.372616 2.446076 2.676710 3.199322 10 H 2.373751 3.120057 2.555488 2.810886 2.945263 11 H 2.445503 2.553560 2.653807 3.512705 4.075444 12 C 2.677184 2.810147 3.513475 2.910837 3.599643 13 H 3.199751 2.944493 4.076030 3.599657 4.452015 14 C 3.132613 3.462697 4.053686 2.674743 3.194356 15 H 3.457859 4.062474 4.202080 2.805466 2.935882 16 H 4.055766 4.210788 5.044190 3.511198 4.069160 6 7 8 9 10 6 C 0.000000 7 H 1.088521 0.000000 8 H 1.089826 1.810955 0.000000 9 C 3.132450 3.457201 4.055507 0.000000 10 H 3.463210 4.062468 4.211120 1.088575 0.000000 11 H 4.053298 4.201241 5.043795 1.089981 1.811106 12 C 2.675236 2.804796 3.511498 1.407868 2.145650 13 H 3.195051 2.935481 4.069711 2.143764 3.084733 14 C 1.967605 2.373824 2.445150 2.437562 2.743252 15 H 2.375078 3.122438 2.559131 2.742256 2.599998 16 H 2.445494 2.557999 2.649612 3.412811 3.799585 11 12 13 14 15 11 H 0.000000 12 C 2.149625 0.000000 13 H 2.458343 1.090520 0.000000 14 C 3.412717 1.408151 2.143861 0.000000 15 H 3.799365 2.145930 3.085202 1.088622 0.000000 16 H 4.290802 2.150141 2.459318 1.089800 1.811020 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 0.951923 -1.218426 0.252003 2 1 0 0.817277 -1.302484 1.328874 3 1 0 1.314357 -2.143541 -0.195979 4 6 0 1.431814 0.001891 -0.260191 5 1 0 1.822020 0.004598 -1.278504 6 6 0 0.949051 1.219075 0.256413 7 1 0 0.810649 1.298107 1.333203 8 1 0 1.310034 2.147132 -0.186445 9 6 0 -0.949862 -1.219720 -0.252163 10 1 0 -0.816411 -1.303328 -1.329287 11 1 0 -1.310327 -2.145565 0.196095 12 6 0 -1.432097 -0.000354 0.260369 13 1 0 -1.822324 0.001368 1.278678 14 6 0 -0.950560 1.217838 -0.256369 15 1 0 -0.813686 1.296665 -1.333472 16 1 0 -1.313204 2.145225 0.186470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5137456 4.0695575 2.4585951 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5973520605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556980773 A.U. after 9 cycles Convg = 0.8646D-08 -V/T = 2.0102 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 0.000076231 0.000086616 -0.000013221 2 1 0.000059463 -0.000010915 -0.000062528 3 1 -0.000000109 -0.000010277 0.000074370 4 6 0.000081720 -0.000173701 0.000199576 5 1 -0.000031073 -0.000002015 -0.000091958 6 6 -0.000084934 0.000069977 0.000129163 7 1 -0.000030036 -0.000040706 -0.000057303 8 1 -0.000019863 0.000058058 0.000024404 9 6 0.000116353 -0.000063456 0.000146174 10 1 0.000008671 0.000043797 -0.000036104 11 1 -0.000000343 0.000054162 -0.000037400 12 6 -0.000055962 0.000481058 -0.000345260 13 1 0.000009814 0.000002459 0.000059848 14 6 -0.000183713 -0.000457261 0.000112048 15 1 -0.000016806 -0.000016111 -0.000054377 16 1 0.000070586 -0.000021685 -0.000047432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481058 RMS 0.000130893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284850 RMS 0.000032940 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01746 0.00196 0.00350 0.00435 0.00567 Eigenvalues --- 0.00726 0.00758 0.00835 0.00880 0.00899 Eigenvalues --- 0.00952 0.00975 0.01053 0.01155 0.01279 Eigenvalues --- 0.01427 0.01593 0.02024 0.02145 0.02840 Eigenvalues --- 0.03113 0.04075 0.04206 0.04377 0.05284 Eigenvalues --- 0.05588 0.05991 0.08196 0.19796 0.21952 Eigenvalues --- 0.24068 0.26185 0.27690 0.28289 0.30514 Eigenvalues --- 0.31166 0.31954 0.33211 0.36767 0.38886 Eigenvalues --- 0.39748 0.39948 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R9 R23 1 -0.30154 0.29915 -0.23309 0.22302 -0.20706 R6 R5 R7 A28 R17 1 0.20565 0.14124 0.13837 0.13742 -0.13128 RFO step: Lambda0=3.988436451D-08 Lambda=-3.38573510D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130028 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00001 0.00000 0.00020 0.00020 2.05718 R2 2.05961 0.00000 0.00000 0.00008 0.00008 2.05970 R3 2.66030 -0.00008 0.00000 -0.00037 -0.00037 2.65993 R4 3.71800 0.00001 0.00000 0.00114 0.00114 3.71914 R5 4.48574 0.00001 0.00000 0.00066 0.00066 4.48640 R6 4.62133 -0.00001 0.00000 -0.00004 -0.00004 4.62130 R7 4.48359 0.00004 0.00000 0.00276 0.00276 4.48635 R8 5.31041 -0.00005 0.00000 -0.00433 -0.00433 5.30607 R9 4.62241 -0.00002 0.00000 -0.00051 -0.00051 4.62190 R10 2.06078 0.00000 0.00000 0.00001 0.00001 2.06079 R11 2.66007 -0.00007 0.00000 0.00038 0.00038 2.66046 R12 5.05825 -0.00005 0.00000 -0.00150 -0.00150 5.05675 R13 5.31180 -0.00005 0.00000 -0.00550 -0.00551 5.30630 R14 5.30156 -0.00008 0.00000 0.00106 0.00106 5.30262 R15 2.05701 0.00002 0.00000 0.00014 0.00014 2.05714 R16 2.05947 0.00000 0.00000 0.00004 0.00004 2.05952 R17 5.05546 -0.00012 0.00000 -0.00178 -0.00178 5.05368 R18 3.71823 0.00000 0.00000 -0.00286 -0.00286 3.71537 R19 4.48825 -0.00001 0.00000 -0.00289 -0.00289 4.48535 R20 4.62131 0.00000 0.00000 -0.00271 -0.00271 4.61860 R21 5.30030 -0.00006 0.00000 0.00086 0.00086 5.30116 R22 4.48588 0.00002 0.00000 -0.00199 -0.00199 4.48389 R23 4.62066 0.00005 0.00000 -0.00252 -0.00252 4.61815 R24 2.05711 0.00000 0.00000 -0.00001 -0.00001 2.05710 R25 2.05977 -0.00004 0.00000 -0.00019 -0.00019 2.05958 R26 2.66049 -0.00011 0.00000 -0.00048 -0.00047 2.66001 R27 2.06078 -0.00001 0.00000 0.00003 0.00003 2.06081 R28 2.66102 -0.00028 0.00000 -0.00115 -0.00115 2.65987 R29 2.05720 0.00002 0.00000 0.00002 0.00002 2.05722 R30 2.05942 0.00005 0.00000 0.00022 0.00022 2.05965 A1 1.96300 -0.00002 0.00000 0.00080 0.00080 1.96379 A2 2.05902 0.00000 0.00000 -0.00059 -0.00059 2.05843 A3 2.17017 0.00001 0.00000 0.00128 0.00128 2.17144 A4 1.44941 0.00002 0.00000 0.00228 0.00228 1.45169 A5 2.06335 0.00002 0.00000 0.00061 0.00061 2.06396 A6 1.51432 -0.00002 0.00000 0.00046 0.00046 1.51479 A7 1.54722 -0.00002 0.00000 -0.00201 -0.00201 1.54521 A8 2.25966 -0.00002 0.00000 -0.00106 -0.00107 2.25860 A9 0.76999 -0.00001 0.00000 0.00013 0.00013 0.77012 A10 1.25251 -0.00003 0.00000 0.00084 0.00083 1.25335 A11 2.05316 0.00000 0.00000 0.00016 0.00016 2.05332 A12 2.09338 -0.00001 0.00000 -0.00033 -0.00033 2.09305 A13 1.84046 -0.00003 0.00000 0.00037 0.00037 1.84083 A14 2.05247 0.00002 0.00000 0.00038 0.00038 2.05286 A15 1.89897 0.00000 0.00000 -0.00084 -0.00084 1.89813 A16 1.50293 -0.00001 0.00000 -0.00116 -0.00116 1.50177 A17 1.49875 0.00002 0.00000 0.00157 0.00157 1.50032 A18 1.65929 -0.00001 0.00000 0.00007 0.00007 1.65936 A19 1.84086 -0.00001 0.00000 -0.00051 -0.00051 1.84035 A20 1.04673 -0.00005 0.00000 -0.00038 -0.00038 1.04635 A21 0.96260 -0.00004 0.00000 -0.00033 -0.00033 0.96227 A22 2.05944 -0.00003 0.00000 -0.00095 -0.00095 2.05849 A23 2.06418 0.00000 0.00000 -0.00016 -0.00016 2.06403 A24 1.48233 0.00000 0.00000 -0.00025 -0.00025 1.48209 A25 1.80793 -0.00002 0.00000 0.00082 0.00081 1.80874 A26 2.25782 -0.00001 0.00000 0.00113 0.00112 2.25894 A27 1.96304 0.00002 0.00000 0.00037 0.00037 1.96341 A28 2.17178 0.00001 0.00000 0.00050 0.00050 2.17228 A29 1.45371 0.00002 0.00000 -0.00041 -0.00041 1.45329 A30 2.32345 -0.00003 0.00000 -0.00021 -0.00021 2.32324 A31 1.51677 0.00002 0.00000 -0.00094 -0.00094 1.51582 A32 1.54308 0.00001 0.00000 0.00048 0.00048 1.54356 A33 0.87015 -0.00004 0.00000 0.00003 0.00003 0.87018 A34 0.86228 -0.00002 0.00000 0.00032 0.00032 0.86260 A35 0.76975 0.00001 0.00000 0.00051 0.00051 0.77026 A36 1.81031 -0.00002 0.00000 -0.00153 -0.00154 1.80878 A37 0.77000 0.00000 0.00000 0.00010 0.00010 0.77009 A38 0.87004 -0.00001 0.00000 -0.00021 -0.00021 0.86983 A39 2.17168 -0.00001 0.00000 -0.00015 -0.00016 2.17152 A40 1.51340 0.00000 0.00000 0.00108 0.00108 1.51448 A41 0.86164 0.00000 0.00000 0.00032 0.00032 0.86196 A42 1.45075 0.00000 0.00000 0.00101 0.00101 1.45176 A43 1.54667 -0.00001 0.00000 -0.00173 -0.00173 1.54494 A44 2.25985 -0.00002 0.00000 -0.00128 -0.00128 2.25857 A45 2.32286 -0.00001 0.00000 -0.00022 -0.00022 2.32264 A46 1.48126 -0.00001 0.00000 -0.00021 -0.00021 1.48106 A47 1.96300 -0.00001 0.00000 0.00081 0.00081 1.96382 A48 2.05865 0.00001 0.00000 0.00004 0.00004 2.05869 A49 2.06314 0.00002 0.00000 0.00070 0.00070 2.06384 A50 1.04641 -0.00001 0.00000 0.00017 0.00017 1.04658 A51 0.96311 -0.00003 0.00000 -0.00049 -0.00049 0.96262 A52 1.50285 -0.00001 0.00000 -0.00101 -0.00101 1.50184 A53 1.84073 0.00001 0.00000 -0.00028 -0.00028 1.84044 A54 1.66029 0.00002 0.00000 0.00039 0.00038 1.66068 A55 1.89564 0.00000 0.00000 0.00150 0.00150 1.89714 A56 1.84037 0.00001 0.00000 0.00084 0.00084 1.84120 A57 1.49896 -0.00001 0.00000 0.00149 0.00149 1.50045 A58 2.05317 -0.00001 0.00000 0.00011 0.00011 2.05328 A59 2.09272 0.00004 0.00000 0.00020 0.00020 2.09292 A60 2.05292 -0.00002 0.00000 0.00025 0.00025 2.05317 A61 0.76997 0.00000 0.00000 0.00054 0.00054 0.77051 A62 2.17342 -0.00001 0.00000 -0.00010 -0.00010 2.17332 A63 1.51678 0.00000 0.00000 -0.00079 -0.00079 1.51599 A64 2.25809 0.00003 0.00000 0.00100 0.00100 2.25908 A65 1.45507 -0.00002 0.00000 -0.00109 -0.00109 1.45398 A66 1.54340 -0.00003 0.00000 0.00035 0.00035 1.54376 A67 2.05863 -0.00001 0.00000 -0.00057 -0.00057 2.05806 A68 2.06379 0.00004 0.00000 0.00038 0.00038 2.06418 A69 1.96305 -0.00003 0.00000 -0.00012 -0.00012 1.96293 A70 1.25423 -0.00001 0.00000 -0.00079 -0.00079 1.25344 D1 -2.35977 0.00003 0.00000 0.00092 0.00092 -2.35885 D2 1.42681 0.00001 0.00000 -0.00049 -0.00049 1.42631 D3 -0.57881 0.00000 0.00000 0.00289 0.00289 -0.57591 D4 -0.86521 0.00002 0.00000 -0.00044 -0.00043 -0.86564 D5 2.85586 -0.00002 0.00000 0.00074 0.00074 2.85660 D6 -0.72498 -0.00001 0.00000 0.00138 0.00137 -0.72360 D7 -1.79607 -0.00001 0.00000 0.00283 0.00283 -1.79324 D8 0.39644 -0.00003 0.00000 -0.00079 -0.00079 0.39566 D9 3.09880 -0.00001 0.00000 -0.00015 -0.00015 3.09864 D10 2.02770 -0.00002 0.00000 0.00131 0.00130 2.02900 D11 -1.59380 0.00000 0.00000 0.00277 0.00277 -1.59103 D12 1.10855 0.00001 0.00000 0.00340 0.00340 1.11196 D13 0.03746 0.00000 0.00000 0.00486 0.00486 0.04232 D14 -1.19277 0.00000 0.00000 -0.00055 -0.00055 -1.19332 D15 -1.65435 -0.00001 0.00000 -0.00044 -0.00044 -1.65478 D16 3.09835 -0.00001 0.00000 -0.00297 -0.00297 3.09538 D17 -1.13225 -0.00003 0.00000 -0.00301 -0.00301 -1.13526 D18 0.72120 0.00002 0.00000 0.00137 0.00137 0.72257 D19 -3.10059 0.00001 0.00000 0.00040 0.00040 -3.10019 D20 -0.70928 -0.00002 0.00000 -0.00009 -0.00009 -0.70937 D21 -1.13954 0.00003 0.00000 0.00090 0.00091 -1.13864 D22 -1.11780 0.00002 0.00000 0.00206 0.00206 -1.11574 D23 -2.85947 0.00003 0.00000 0.00195 0.00195 -2.85752 D24 -0.39807 0.00002 0.00000 0.00098 0.00098 -0.39709 D25 1.99324 -0.00001 0.00000 0.00049 0.00048 1.99373 D26 1.56298 0.00004 0.00000 0.00148 0.00148 1.56446 D27 1.58472 0.00003 0.00000 0.00264 0.00264 1.58736 D28 1.42882 0.00003 0.00000 0.00276 0.00276 1.43158 D29 -2.39297 0.00003 0.00000 0.00179 0.00179 -2.39118 D30 -0.00165 0.00000 0.00000 0.00130 0.00130 -0.00036 D31 -0.43192 0.00005 0.00000 0.00229 0.00229 -0.42962 D32 -0.41018 0.00004 0.00000 0.00345 0.00345 -0.40673 D33 1.78756 0.00003 0.00000 0.00346 0.00346 1.79102 D34 -2.03423 0.00003 0.00000 0.00249 0.00249 -2.03173 D35 0.35709 0.00000 0.00000 0.00200 0.00200 0.35909 D36 -0.07317 0.00005 0.00000 0.00300 0.00300 -0.07018 D37 -0.05144 0.00004 0.00000 0.00415 0.00416 -0.04728 D38 2.46386 0.00000 0.00000 0.00094 0.00094 2.46479 D39 1.43263 0.00000 0.00000 0.00085 0.00085 1.43348 D40 1.99459 -0.00001 0.00000 -0.00334 -0.00334 1.99125 D41 -2.11628 -0.00001 0.00000 -0.00265 -0.00265 -2.11893 D42 -1.69991 0.00001 0.00000 0.00113 0.00113 -1.69878 D43 -2.73113 0.00001 0.00000 0.00104 0.00104 -2.73009 D44 -2.16918 0.00000 0.00000 -0.00315 -0.00315 -2.17232 D45 0.00314 0.00000 0.00000 -0.00246 -0.00246 0.00068 D46 -2.53714 0.00000 0.00000 0.00332 0.00332 -2.53382 D47 2.71482 0.00000 0.00000 0.00323 0.00323 2.71805 D48 -3.00641 -0.00001 0.00000 -0.00096 -0.00096 -3.00737 D49 -0.83409 0.00000 0.00000 -0.00027 -0.00027 -0.83436 D50 -0.89073 -0.00001 0.00000 0.00224 0.00224 -0.88849 D51 1.13979 -0.00002 0.00000 -0.00177 -0.00177 1.13801 D52 -3.09171 -0.00002 0.00000 -0.00115 -0.00115 -3.09286 D53 1.19279 -0.00002 0.00000 0.00078 0.00078 1.19356 D54 1.65328 0.00000 0.00000 0.00134 0.00134 1.65462 D55 0.83319 0.00002 0.00000 0.00055 0.00055 0.83374 D56 0.00315 0.00000 0.00000 -0.00246 -0.00246 0.00068 D57 2.12274 0.00000 0.00000 -0.00170 -0.00170 2.12105 D58 3.00851 0.00001 0.00000 -0.00006 -0.00006 3.00845 D59 2.17847 0.00000 0.00000 -0.00307 -0.00307 2.17540 D60 -1.98512 0.00000 0.00000 -0.00231 -0.00231 -1.98742 D61 2.52785 0.00001 0.00000 0.00272 0.00273 2.53057 D62 1.69780 -0.00001 0.00000 -0.00029 -0.00029 1.69752 D63 -2.46578 -0.00001 0.00000 0.00048 0.00048 -2.46530 D64 -2.72482 0.00005 0.00000 0.00328 0.00328 -2.72154 D65 2.72833 0.00003 0.00000 0.00027 0.00027 2.72859 D66 -1.43526 0.00003 0.00000 0.00103 0.00103 -1.43423 D67 -0.88486 0.00001 0.00000 -0.00093 -0.00093 -0.88579 D68 0.42503 -0.00001 0.00000 0.00262 0.00262 0.42766 D69 0.06466 -0.00003 0.00000 0.00281 0.00281 0.06747 D70 -1.56680 -0.00002 0.00000 0.00058 0.00058 -1.56621 D71 1.13517 0.00001 0.00000 0.00203 0.00203 1.13720 D72 0.39845 -0.00001 0.00000 0.00440 0.00439 0.40284 D73 0.03807 -0.00002 0.00000 0.00458 0.00458 0.04266 D74 -1.59338 -0.00001 0.00000 0.00235 0.00235 -1.59103 D75 1.10859 0.00001 0.00000 0.00380 0.00380 1.11238 D76 -0.00165 0.00000 0.00000 0.00129 0.00130 -0.00036 D77 -0.36203 -0.00002 0.00000 0.00148 0.00148 -0.36054 D78 -1.99348 -0.00001 0.00000 -0.00075 -0.00075 -1.99423 D79 0.70848 0.00001 0.00000 0.00070 0.00070 0.70918 D80 -1.43689 0.00001 0.00000 0.00383 0.00383 -1.43306 D81 -1.79726 -0.00001 0.00000 0.00401 0.00401 -1.79325 D82 2.85447 0.00000 0.00000 0.00178 0.00178 2.85625 D83 -0.72675 0.00002 0.00000 0.00323 0.00323 -0.72352 D84 2.38774 -0.00001 0.00000 0.00119 0.00119 2.38893 D85 2.02736 -0.00003 0.00000 0.00138 0.00138 2.02875 D86 0.39591 -0.00002 0.00000 -0.00085 -0.00085 0.39506 D87 3.09788 0.00000 0.00000 0.00060 0.00060 3.09847 D88 -0.05167 0.00005 0.00000 0.00437 0.00438 -0.04730 D89 1.78879 0.00004 0.00000 0.00294 0.00294 1.79173 D90 -2.03479 0.00002 0.00000 0.00243 0.00243 -2.03236 D91 -1.11757 0.00001 0.00000 0.00170 0.00170 -1.11587 D92 0.72290 0.00000 0.00000 0.00026 0.00026 0.72316 D93 -3.10069 -0.00002 0.00000 -0.00025 -0.00024 -3.10094 D94 1.58446 0.00003 0.00000 0.00311 0.00311 1.58757 D95 -2.85826 0.00002 0.00000 0.00168 0.00168 -2.85659 D96 -0.39866 0.00001 0.00000 0.00117 0.00117 -0.39750 D97 0.57277 -0.00001 0.00000 0.00140 0.00140 0.57417 D98 0.86613 -0.00001 0.00000 0.00025 0.00025 0.86638 D99 -1.42732 -0.00003 0.00000 -0.00009 -0.00009 -1.42741 D100 2.35892 -0.00004 0.00000 0.00019 0.00019 2.35911 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006533 0.001800 NO RMS Displacement 0.001300 0.001200 NO Predicted change in Energy=-1.673154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975803 2.186186 -0.042024 2 1 0 -0.516885 1.268113 -0.404803 3 1 0 -2.059010 2.187471 -0.163018 4 6 0 -0.281538 3.394207 -0.241884 5 1 0 -0.841565 4.323630 -0.133332 6 6 0 1.111449 3.444645 -0.044170 7 1 0 1.708618 2.609560 -0.406187 8 1 0 1.615890 4.402726 -0.168240 9 6 0 -0.766471 1.844139 1.884769 10 1 0 -1.364724 2.677983 2.247784 11 1 0 -1.269255 0.885000 2.007657 12 6 0 0.626333 1.896301 2.081655 13 1 0 1.187802 0.967716 1.973254 14 6 0 1.318822 3.105215 1.881263 15 1 0 0.858360 4.022563 2.243992 16 1 0 2.401842 3.106136 2.003687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088611 0.000000 3 H 1.089945 1.811582 0.000000 4 C 1.407573 2.145276 2.149846 0.000000 5 H 2.143601 3.084688 2.458908 1.090523 0.000000 6 C 2.437282 2.742047 3.412686 1.407853 2.143555 7 H 2.741893 2.598528 3.798989 2.145552 3.084789 8 H 3.412602 3.798748 4.290952 2.150062 2.458975 9 C 1.968083 2.374077 2.445806 2.675916 3.197851 10 H 2.374099 3.121343 2.556287 2.807973 2.941354 11 H 2.445484 2.555934 2.651787 3.511715 4.073197 12 C 2.675983 2.807854 3.512037 2.909774 3.599003 13 H 3.197999 2.941317 4.073481 3.599118 4.451763 14 C 3.131925 3.459894 4.053528 2.674401 3.195372 15 H 3.458656 4.061331 4.203844 2.806025 2.938036 16 H 4.054593 4.206913 5.043586 3.510855 4.070483 6 7 8 9 10 6 C 0.000000 7 H 1.088593 0.000000 8 H 1.089850 1.811260 0.000000 9 C 3.131934 3.458384 4.054240 0.000000 10 H 3.460095 4.061241 4.206657 1.088569 0.000000 11 H 4.053336 4.203389 5.043113 1.089881 1.811509 12 C 2.674292 2.805252 3.510472 1.407618 2.145445 13 H 3.195466 2.937455 4.070448 2.143625 3.084764 14 C 1.966089 2.372772 2.443818 2.436961 2.741949 15 H 2.373548 3.121373 2.556803 2.741286 2.598078 16 H 2.444058 2.556295 2.648799 3.412475 3.798673 11 12 13 14 15 11 H 0.000000 12 C 2.149758 0.000000 13 H 2.458689 1.090535 0.000000 14 C 3.412254 1.407541 2.143485 0.000000 15 H 3.798276 2.145036 3.084464 1.088634 0.000000 16 H 4.290736 2.149933 2.459198 1.089917 1.811056 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 0.953627 -1.216560 0.253685 2 1 0 0.818330 -1.298179 1.330767 3 1 0 1.316901 -2.142172 -0.192694 4 6 0 1.431446 0.003553 -0.260394 5 1 0 1.821984 0.005375 -1.278587 6 6 0 0.946597 1.220712 0.254868 7 1 0 0.809886 1.300335 1.331904 8 1 0 1.305646 2.148765 -0.189625 9 6 0 -0.947913 -1.220838 -0.253735 10 1 0 -0.812313 -1.302033 -1.330769 11 1 0 -1.306701 -2.148017 0.192865 12 6 0 -1.431318 -0.002939 0.260495 13 1 0 -1.822009 -0.003095 1.278645 14 6 0 -0.952265 1.216118 -0.254846 15 1 0 -0.816838 1.296040 -1.332063 16 1 0 -1.315928 2.142707 0.189116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5149128 4.0717420 2.4598479 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6367274310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556982631 A.U. after 9 cycles Convg = 0.4612D-08 -V/T = 2.0102 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 0.000050109 0.000174771 -0.000129197 2 1 -0.000044769 -0.000003555 0.000030087 3 1 0.000051853 -0.000016996 0.000016106 4 6 0.000038044 -0.000110621 0.000096922 5 1 -0.000015557 -0.000003088 -0.000048248 6 6 -0.000106293 -0.000018867 0.000118141 7 1 0.000007633 0.000027041 -0.000048035 8 1 -0.000007032 0.000022201 -0.000019872 9 6 0.000225882 -0.000082074 0.000111948 10 1 -0.000021108 -0.000009019 -0.000021816 11 1 -0.000017419 0.000019601 0.000006700 12 6 -0.000253920 -0.000130268 -0.000058643 13 1 -0.000013612 -0.000003719 0.000030753 14 6 0.000098758 0.000163610 -0.000039596 15 1 0.000020971 0.000010202 -0.000025609 16 1 -0.000013540 -0.000039220 -0.000019641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253920 RMS 0.000080450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133298 RMS 0.000020143 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 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01996 0.00121 0.00339 0.00399 0.00547 Eigenvalues --- 0.00705 0.00764 0.00836 0.00882 0.00902 Eigenvalues --- 0.00955 0.00996 0.01040 0.01150 0.01270 Eigenvalues --- 0.01429 0.01589 0.02052 0.02148 0.02845 Eigenvalues --- 0.03115 0.04089 0.04208 0.04381 0.05291 Eigenvalues --- 0.05591 0.06001 0.08206 0.19964 0.22200 Eigenvalues --- 0.24159 0.26279 0.27714 0.28285 0.30524 Eigenvalues --- 0.31175 0.31960 0.33265 0.36777 0.38912 Eigenvalues --- 0.39750 0.39954 Eigenvectors required to have negative eigenvalues: R18 R4 R20 R9 R23 1 -0.31038 0.30424 -0.23695 0.22099 -0.21366 R6 R7 R5 D28 D33 1 0.21206 0.14629 0.14538 0.14482 0.13607 RFO step: Lambda0=3.518282235D-07 Lambda=-1.18310439D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110441 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05718 -0.00002 0.00000 -0.00003 -0.00003 2.05714 R2 2.05970 -0.00005 0.00000 -0.00015 -0.00015 2.05954 R3 2.65993 -0.00009 0.00000 -0.00009 -0.00009 2.65984 R4 3.71914 0.00004 0.00000 -0.00065 -0.00065 3.71849 R5 4.48640 0.00001 0.00000 -0.00075 -0.00075 4.48565 R6 4.62130 0.00003 0.00000 -0.00002 -0.00002 4.62128 R7 4.48635 0.00000 0.00000 -0.00044 -0.00044 4.48591 R8 5.30607 -0.00005 0.00000 -0.00214 -0.00214 5.30393 R9 4.62190 0.00000 0.00000 -0.00089 -0.00089 4.62102 R10 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R11 2.66046 -0.00007 0.00000 0.00006 0.00006 2.66051 R12 5.05675 -0.00001 0.00000 -0.00156 -0.00156 5.05518 R13 5.30630 -0.00001 0.00000 -0.00371 -0.00371 5.30259 R14 5.30262 -0.00001 0.00000 0.00234 0.00234 5.30496 R15 2.05714 0.00000 0.00000 -0.00003 -0.00003 2.05711 R16 2.05952 0.00003 0.00000 0.00010 0.00010 2.05961 R17 5.05368 0.00001 0.00000 0.00191 0.00191 5.05559 R18 3.71537 -0.00002 0.00000 0.00110 0.00110 3.71647 R19 4.48535 -0.00002 0.00000 -0.00116 -0.00116 4.48419 R20 4.61860 0.00000 0.00000 0.00125 0.00125 4.61986 R21 5.30116 0.00002 0.00000 0.00353 0.00353 5.30469 R22 4.48389 0.00000 0.00000 -0.00043 -0.00043 4.48346 R23 4.61815 -0.00002 0.00000 0.00131 0.00131 4.61945 R24 2.05710 0.00001 0.00000 -0.00002 -0.00002 2.05708 R25 2.05958 -0.00002 0.00000 -0.00003 -0.00003 2.05954 R26 2.66001 -0.00013 0.00000 -0.00022 -0.00022 2.65979 R27 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R28 2.65987 0.00012 0.00000 0.00031 0.00032 2.66018 R29 2.05722 -0.00002 0.00000 -0.00013 -0.00013 2.05710 R30 2.05965 -0.00002 0.00000 -0.00007 -0.00007 2.05958 A1 1.96379 -0.00003 0.00000 -0.00030 -0.00030 1.96349 A2 2.05843 0.00002 0.00000 0.00048 0.00048 2.05891 A3 2.17144 -0.00001 0.00000 0.00031 0.00031 2.17176 A4 1.45169 -0.00001 0.00000 0.00085 0.00085 1.45254 A5 2.06396 0.00001 0.00000 0.00017 0.00017 2.06413 A6 1.51479 0.00000 0.00000 0.00057 0.00057 1.51536 A7 1.54521 0.00000 0.00000 -0.00096 -0.00096 1.54425 A8 2.25860 0.00000 0.00000 -0.00048 -0.00048 2.25811 A9 0.77012 -0.00001 0.00000 -0.00006 -0.00006 0.77006 A10 1.25335 -0.00001 0.00000 0.00057 0.00057 1.25392 A11 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A12 2.09305 0.00001 0.00000 0.00029 0.00029 2.09334 A13 1.84083 0.00002 0.00000 0.00047 0.00047 1.84130 A14 2.05286 0.00000 0.00000 0.00029 0.00029 2.05315 A15 1.89813 0.00001 0.00000 0.00018 0.00018 1.89831 A16 1.50177 0.00001 0.00000 -0.00003 -0.00003 1.50174 A17 1.50032 0.00000 0.00000 0.00205 0.00205 1.50237 A18 1.65936 0.00000 0.00000 0.00068 0.00067 1.66004 A19 1.84035 0.00000 0.00000 0.00030 0.00030 1.84065 A20 1.04635 0.00001 0.00000 0.00033 0.00033 1.04668 A21 0.96227 0.00001 0.00000 0.00054 0.00054 0.96281 A22 2.05849 0.00000 0.00000 0.00068 0.00068 2.05918 A23 2.06403 0.00000 0.00000 -0.00028 -0.00027 2.06375 A24 1.48209 -0.00001 0.00000 -0.00067 -0.00067 1.48142 A25 1.80874 0.00002 0.00000 0.00035 0.00035 1.80909 A26 2.25894 0.00001 0.00000 0.00012 0.00011 2.25905 A27 1.96341 -0.00001 0.00000 -0.00023 -0.00023 1.96318 A28 2.17228 0.00001 0.00000 -0.00092 -0.00093 2.17135 A29 1.45329 0.00000 0.00000 -0.00200 -0.00200 1.45130 A30 2.32324 0.00002 0.00000 -0.00013 -0.00013 2.32311 A31 1.51582 -0.00001 0.00000 -0.00112 -0.00112 1.51471 A32 1.54356 0.00000 0.00000 0.00141 0.00141 1.54497 A33 0.87018 0.00002 0.00000 0.00004 0.00004 0.87023 A34 0.86260 0.00002 0.00000 -0.00041 -0.00041 0.86219 A35 0.77026 0.00000 0.00000 0.00004 0.00004 0.77030 A36 1.80878 0.00000 0.00000 -0.00005 -0.00005 1.80872 A37 0.77009 -0.00002 0.00000 0.00000 0.00000 0.77010 A38 0.86983 -0.00002 0.00000 0.00034 0.00034 0.87017 A39 2.17152 -0.00003 0.00000 0.00008 0.00008 2.17160 A40 1.51448 0.00000 0.00000 0.00107 0.00107 1.51555 A41 0.86196 -0.00002 0.00000 0.00025 0.00025 0.86221 A42 1.45176 -0.00001 0.00000 0.00060 0.00060 1.45236 A43 1.54494 0.00000 0.00000 -0.00057 -0.00057 1.54437 A44 2.25857 -0.00001 0.00000 0.00007 0.00006 2.25863 A45 2.32264 -0.00002 0.00000 0.00067 0.00067 2.32331 A46 1.48106 0.00001 0.00000 0.00063 0.00063 1.48168 A47 1.96382 -0.00001 0.00000 -0.00040 -0.00040 1.96342 A48 2.05869 0.00002 0.00000 -0.00001 -0.00001 2.05868 A49 2.06384 0.00000 0.00000 0.00026 0.00026 2.06409 A50 1.04658 -0.00001 0.00000 0.00023 0.00023 1.04681 A51 0.96262 -0.00001 0.00000 0.00045 0.00045 0.96307 A52 1.50184 0.00000 0.00000 0.00012 0.00012 1.50196 A53 1.84044 -0.00001 0.00000 0.00018 0.00018 1.84062 A54 1.66068 0.00000 0.00000 -0.00063 -0.00063 1.66005 A55 1.89714 0.00001 0.00000 0.00197 0.00197 1.89911 A56 1.84120 0.00000 0.00000 0.00000 0.00000 1.84120 A57 1.50045 0.00001 0.00000 0.00219 0.00219 1.50264 A58 2.05328 -0.00001 0.00000 -0.00005 -0.00005 2.05323 A59 2.09292 0.00001 0.00000 0.00028 0.00028 2.09320 A60 2.05317 0.00000 0.00000 0.00018 0.00018 2.05334 A61 0.77051 0.00001 0.00000 -0.00014 -0.00014 0.77037 A62 2.17332 0.00001 0.00000 -0.00141 -0.00142 2.17191 A63 1.51599 0.00000 0.00000 -0.00124 -0.00124 1.51475 A64 2.25908 -0.00002 0.00000 0.00020 0.00019 2.25928 A65 1.45398 0.00000 0.00000 -0.00220 -0.00220 1.45178 A66 1.54376 0.00002 0.00000 0.00142 0.00142 1.54517 A67 2.05806 0.00000 0.00000 0.00056 0.00056 2.05863 A68 2.06418 -0.00002 0.00000 -0.00054 -0.00054 2.06363 A69 1.96293 0.00002 0.00000 0.00039 0.00039 1.96332 A70 1.25344 -0.00001 0.00000 -0.00024 -0.00024 1.25320 D1 -2.35885 0.00003 0.00000 0.00047 0.00047 -2.35838 D2 1.42631 0.00003 0.00000 -0.00008 -0.00008 1.42623 D3 -0.57591 0.00000 0.00000 0.00118 0.00118 -0.57474 D4 -0.86564 0.00003 0.00000 -0.00017 -0.00017 -0.86581 D5 2.85660 -0.00002 0.00000 -0.00041 -0.00041 2.85619 D6 -0.72360 -0.00001 0.00000 0.00109 0.00109 -0.72251 D7 -1.79324 -0.00001 0.00000 0.00224 0.00224 -1.79100 D8 0.39566 -0.00001 0.00000 -0.00083 -0.00083 0.39482 D9 3.09864 0.00001 0.00000 0.00067 0.00067 3.09931 D10 2.02900 0.00000 0.00000 0.00182 0.00182 2.03082 D11 -1.59103 -0.00002 0.00000 0.00098 0.00097 -1.59005 D12 1.11196 0.00000 0.00000 0.00248 0.00248 1.11443 D13 0.04232 -0.00001 0.00000 0.00363 0.00362 0.04594 D14 -1.19332 0.00002 0.00000 0.00056 0.00056 -1.19276 D15 -1.65478 0.00002 0.00000 0.00092 0.00092 -1.65386 D16 3.09538 0.00001 0.00000 -0.00165 -0.00165 3.09373 D17 -1.13526 0.00001 0.00000 -0.00142 -0.00142 -1.13668 D18 0.72257 0.00000 0.00000 0.00056 0.00056 0.72313 D19 -3.10019 -0.00002 0.00000 0.00074 0.00074 -3.09945 D20 -0.70937 0.00000 0.00000 0.00000 0.00000 -0.70937 D21 -1.13864 -0.00002 0.00000 0.00105 0.00105 -1.13759 D22 -1.11574 0.00000 0.00000 0.00280 0.00280 -1.11294 D23 -2.85752 0.00002 0.00000 0.00199 0.00199 -2.85553 D24 -0.39709 0.00000 0.00000 0.00217 0.00218 -0.39492 D25 1.99373 0.00001 0.00000 0.00143 0.00143 1.99515 D26 1.56446 -0.00001 0.00000 0.00248 0.00248 1.56694 D27 1.58736 0.00001 0.00000 0.00423 0.00423 1.59159 D28 1.43158 0.00001 0.00000 0.00126 0.00126 1.43284 D29 -2.39118 -0.00001 0.00000 0.00145 0.00145 -2.38973 D30 -0.00036 0.00000 0.00000 0.00070 0.00070 0.00034 D31 -0.42962 -0.00001 0.00000 0.00175 0.00175 -0.42787 D32 -0.40673 0.00001 0.00000 0.00350 0.00350 -0.40322 D33 1.79102 0.00001 0.00000 0.00178 0.00178 1.79280 D34 -2.03173 -0.00001 0.00000 0.00196 0.00196 -2.02977 D35 0.35909 0.00000 0.00000 0.00121 0.00121 0.36030 D36 -0.07018 -0.00001 0.00000 0.00226 0.00226 -0.06792 D37 -0.04728 0.00001 0.00000 0.00402 0.00402 -0.04327 D38 2.46479 -0.00001 0.00000 -0.00044 -0.00044 2.46435 D39 1.43348 0.00000 0.00000 -0.00017 -0.00016 1.43332 D40 1.99125 -0.00002 0.00000 -0.00342 -0.00342 1.98783 D41 -2.11893 -0.00001 0.00000 -0.00201 -0.00201 -2.12094 D42 -1.69878 -0.00001 0.00000 0.00024 0.00024 -1.69854 D43 -2.73009 0.00000 0.00000 0.00052 0.00052 -2.72957 D44 -2.17232 -0.00002 0.00000 -0.00273 -0.00273 -2.17506 D45 0.00068 -0.00001 0.00000 -0.00133 -0.00133 -0.00065 D46 -2.53382 -0.00002 0.00000 0.00220 0.00220 -2.53162 D47 2.71805 -0.00001 0.00000 0.00247 0.00247 2.72053 D48 -3.00737 -0.00002 0.00000 -0.00078 -0.00078 -3.00814 D49 -0.83436 -0.00001 0.00000 0.00063 0.00063 -0.83373 D50 -0.88849 -0.00002 0.00000 0.00135 0.00135 -0.88714 D51 1.13801 0.00000 0.00000 -0.00243 -0.00244 1.13558 D52 -3.09286 0.00000 0.00000 -0.00184 -0.00184 -3.09470 D53 1.19356 -0.00001 0.00000 -0.00059 -0.00059 1.19298 D54 1.65462 -0.00001 0.00000 -0.00035 -0.00036 1.65427 D55 0.83374 0.00000 0.00000 0.00006 0.00006 0.83380 D56 0.00068 -0.00001 0.00000 -0.00133 -0.00133 -0.00065 D57 2.12105 -0.00001 0.00000 -0.00105 -0.00105 2.11999 D58 3.00845 0.00000 0.00000 -0.00114 -0.00114 3.00731 D59 2.17540 -0.00001 0.00000 -0.00253 -0.00253 2.17287 D60 -1.98742 -0.00001 0.00000 -0.00225 -0.00225 -1.98967 D61 2.53057 0.00003 0.00000 0.00258 0.00258 2.53315 D62 1.69752 0.00002 0.00000 0.00119 0.00119 1.69871 D63 -2.46530 0.00001 0.00000 0.00147 0.00147 -2.46383 D64 -2.72154 0.00001 0.00000 0.00281 0.00281 -2.71873 D65 2.72859 0.00000 0.00000 0.00142 0.00142 2.73001 D66 -1.43423 0.00000 0.00000 0.00169 0.00169 -1.43254 D67 -0.88579 -0.00001 0.00000 -0.00255 -0.00255 -0.88834 D68 0.42766 -0.00001 0.00000 0.00153 0.00153 0.42919 D69 0.06747 -0.00001 0.00000 0.00216 0.00216 0.06964 D70 -1.56621 -0.00002 0.00000 -0.00039 -0.00039 -1.56660 D71 1.13720 -0.00001 0.00000 0.00066 0.00066 1.13786 D72 0.40284 0.00000 0.00000 0.00262 0.00262 0.40546 D73 0.04266 0.00000 0.00000 0.00326 0.00326 0.04591 D74 -1.59103 -0.00001 0.00000 0.00071 0.00071 -1.59032 D75 1.11238 0.00000 0.00000 0.00175 0.00175 1.11414 D76 -0.00036 0.00000 0.00000 0.00070 0.00070 0.00034 D77 -0.36054 0.00001 0.00000 0.00134 0.00134 -0.35921 D78 -1.99423 0.00000 0.00000 -0.00121 -0.00121 -1.99544 D79 0.70918 0.00000 0.00000 -0.00017 -0.00017 0.70902 D80 -1.43306 0.00000 0.00000 0.00168 0.00168 -1.43138 D81 -1.79325 0.00001 0.00000 0.00232 0.00232 -1.79093 D82 2.85625 0.00000 0.00000 -0.00023 -0.00023 2.85602 D83 -0.72352 0.00000 0.00000 0.00081 0.00081 -0.72271 D84 2.38893 -0.00001 0.00000 0.00206 0.00206 2.39099 D85 2.02875 0.00000 0.00000 0.00270 0.00270 2.03144 D86 0.39506 -0.00001 0.00000 0.00015 0.00015 0.39521 D87 3.09847 -0.00001 0.00000 0.00119 0.00119 3.09967 D88 -0.04730 0.00002 0.00000 0.00399 0.00399 -0.04331 D89 1.79173 0.00001 0.00000 0.00139 0.00139 1.79312 D90 -2.03236 0.00002 0.00000 0.00215 0.00215 -2.03021 D91 -1.11587 0.00001 0.00000 0.00329 0.00329 -1.11258 D92 0.72316 0.00000 0.00000 0.00069 0.00069 0.72385 D93 -3.10094 0.00001 0.00000 0.00145 0.00145 -3.09948 D94 1.58757 0.00001 0.00000 0.00428 0.00428 1.59185 D95 -2.85659 0.00000 0.00000 0.00168 0.00168 -2.85491 D96 -0.39750 0.00001 0.00000 0.00244 0.00244 -0.39505 D97 0.57417 0.00000 0.00000 0.00236 0.00235 0.57652 D98 0.86638 0.00000 0.00000 -0.00036 -0.00037 0.86601 D99 -1.42741 0.00002 0.00000 0.00056 0.00056 -1.42686 D100 2.35911 0.00002 0.00000 0.00019 0.00019 2.35930 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005712 0.001800 NO RMS Displacement 0.001104 0.001200 YES Predicted change in Energy=-4.156019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975292 2.185396 -0.042190 2 1 0 -0.515555 1.267446 -0.404190 3 1 0 -2.058362 2.185482 -0.163696 4 6 0 -0.282081 3.394029 -0.241682 5 1 0 -0.843225 4.322904 -0.134202 6 6 0 1.110905 3.445976 -0.044127 7 1 0 1.709632 2.612260 -0.406678 8 1 0 1.613911 4.404976 -0.167363 9 6 0 -0.766825 1.844837 1.884611 10 1 0 -1.364389 2.679581 2.246664 11 1 0 -1.270795 0.886487 2.008628 12 6 0 0.625866 1.895925 2.081741 13 1 0 1.186430 0.966668 1.974597 14 6 0 1.319775 3.104215 1.881327 15 1 0 0.861006 4.022295 2.244152 16 1 0 2.402864 3.103113 2.002811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088593 0.000000 3 H 1.089864 1.811320 0.000000 4 C 1.407527 2.145524 2.149847 0.000000 5 H 2.143560 3.084815 2.458862 1.090525 0.000000 6 C 2.437475 2.742446 3.412828 1.407883 2.143768 7 H 2.742970 2.599998 3.799863 2.145998 3.085065 8 H 3.412650 3.799317 4.290892 2.149959 2.458731 9 C 1.967741 2.373843 2.445337 2.675088 3.197227 10 H 2.373704 3.121165 2.556476 2.806010 2.939497 11 H 2.445474 2.556796 2.650781 3.511299 4.072284 12 C 2.675554 2.806721 3.511540 2.909807 3.599842 13 H 3.197777 2.940383 4.072651 3.600069 4.453185 14 C 3.132329 3.459154 4.054381 2.675276 3.197832 15 H 3.460282 4.061752 4.206462 2.807265 2.941315 16 H 4.054155 4.204819 5.043643 3.511596 4.073305 6 7 8 9 10 6 C 0.000000 7 H 1.088577 0.000000 8 H 1.089901 1.811151 0.000000 9 C 3.132019 3.460027 4.053741 0.000000 10 H 3.458636 4.061325 4.204139 1.088560 0.000000 11 H 4.054291 4.206535 5.043435 1.089863 1.811245 12 C 2.675300 2.807119 3.511416 1.407501 2.145328 13 H 3.198111 2.941460 4.073413 2.143474 3.084603 14 C 1.966672 2.372546 2.444509 2.437200 2.741993 15 H 2.372933 3.120139 2.555135 2.742339 2.599090 16 H 2.444722 2.554828 2.650839 3.412354 3.798821 11 12 13 14 15 11 H 0.000000 12 C 2.149799 0.000000 13 H 2.458769 1.090518 0.000000 14 C 3.412562 1.407708 2.143733 0.000000 15 H 3.799124 2.145488 3.084707 1.088568 0.000000 16 H 4.290599 2.149711 2.458639 1.089881 1.811206 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 0.954807 -1.215305 0.254760 2 1 0 0.818497 -1.296401 1.331736 3 1 0 1.319307 -2.140938 -0.190377 4 6 0 1.431394 0.004848 -0.260239 5 1 0 1.823197 0.005986 -1.277948 6 6 0 0.945625 1.222152 0.253897 7 1 0 0.809177 1.303579 1.330814 8 1 0 1.303580 2.149925 -0.192187 9 6 0 -0.945834 -1.221877 -0.254679 10 1 0 -0.808821 -1.301775 -1.331623 11 1 0 -1.304008 -2.150141 0.190111 12 6 0 -1.431481 -0.005268 0.260168 13 1 0 -1.823594 -0.007102 1.277751 14 6 0 -0.954365 1.215308 -0.253831 15 1 0 -0.818972 1.297295 -1.330831 16 1 0 -1.319239 2.140431 0.192101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5144988 4.0713634 2.4593941 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6272504267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556982661 A.U. after 8 cycles Convg = 0.4521D-08 -V/T = 2.0102 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 0.000043384 0.000099991 -0.000031861 2 1 -0.000010002 0.000012531 0.000005354 3 1 -0.000004778 0.000012953 0.000001173 4 6 0.000166144 -0.000095876 -0.000016178 5 1 0.000006635 -0.000009303 -0.000000040 6 6 -0.000130833 0.000001202 0.000082976 7 1 -0.000044241 -0.000002753 -0.000064546 8 1 -0.000018119 -0.000006385 -0.000007851 9 6 0.000073312 -0.000037598 0.000114250 10 1 -0.000018565 0.000000769 -0.000006531 11 1 0.000006181 -0.000015203 -0.000013151 12 6 -0.000069177 0.000029268 -0.000032749 13 1 0.000006030 0.000005938 -0.000007136 14 6 -0.000012970 -0.000012109 -0.000047834 15 1 0.000002148 0.000006748 0.000028278 16 1 0.000004850 0.000009828 -0.000004154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166144 RMS 0.000048353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131315 RMS 0.000014793 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 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02063 0.00099 0.00342 0.00401 0.00563 Eigenvalues --- 0.00701 0.00793 0.00836 0.00878 0.00896 Eigenvalues --- 0.00965 0.01003 0.01025 0.01138 0.01268 Eigenvalues --- 0.01424 0.01582 0.02060 0.02149 0.02844 Eigenvalues --- 0.03116 0.04099 0.04211 0.04384 0.05303 Eigenvalues --- 0.05595 0.06007 0.08215 0.20072 0.22310 Eigenvalues --- 0.24203 0.26325 0.27728 0.28287 0.30532 Eigenvalues --- 0.31184 0.31961 0.33286 0.36787 0.38931 Eigenvalues --- 0.39753 0.39958 Eigenvectors required to have negative eigenvalues: R4 R18 R20 R9 R6 1 -0.31317 0.29979 0.22709 -0.22677 -0.22132 R23 R7 D28 R5 D33 1 0.20426 -0.15346 -0.15303 -0.14871 -0.14726 RFO step: Lambda0=1.502217269D-07 Lambda=-3.93772222D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031886 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 -0.00002 0.00000 0.00000 0.00000 2.05714 R2 2.05954 0.00000 0.00000 0.00002 0.00002 2.05957 R3 2.65984 -0.00006 0.00000 0.00011 0.00011 2.65995 R4 3.71849 0.00002 0.00000 -0.00035 -0.00035 3.71814 R5 4.48565 0.00001 0.00000 -0.00047 -0.00047 4.48518 R6 4.62128 0.00002 0.00000 -0.00038 -0.00038 4.62090 R7 4.48591 0.00001 0.00000 -0.00033 -0.00033 4.48558 R8 5.30393 -0.00004 0.00000 0.00028 0.00028 5.30422 R9 4.62102 0.00001 0.00000 0.00005 0.00005 4.62106 R10 2.06079 -0.00001 0.00000 -0.00001 -0.00001 2.06078 R11 2.66051 -0.00013 0.00000 -0.00067 -0.00067 2.65985 R12 5.05518 -0.00001 0.00000 0.00078 0.00078 5.05597 R13 5.30259 0.00001 0.00000 0.00155 0.00155 5.30414 R14 5.30496 -0.00003 0.00000 -0.00004 -0.00004 5.30493 R15 2.05711 -0.00001 0.00000 0.00003 0.00003 2.05715 R16 2.05961 0.00000 0.00000 -0.00005 -0.00005 2.05957 R17 5.05559 -0.00002 0.00000 0.00033 0.00033 5.05591 R18 3.71647 0.00000 0.00000 0.00170 0.00170 3.71817 R19 4.48419 0.00001 0.00000 0.00117 0.00117 4.48537 R20 4.61986 0.00000 0.00000 0.00117 0.00117 4.62102 R21 5.30469 -0.00001 0.00000 0.00014 0.00014 5.30483 R22 4.48346 0.00002 0.00000 0.00213 0.00213 4.48560 R23 4.61945 -0.00001 0.00000 0.00125 0.00125 4.62070 R24 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R25 2.05954 0.00000 0.00000 0.00002 0.00002 2.05956 R26 2.65979 -0.00005 0.00000 0.00011 0.00011 2.65990 R27 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R28 2.66018 0.00000 0.00000 -0.00037 -0.00037 2.65981 R29 2.05710 0.00000 0.00000 -0.00001 -0.00001 2.05708 R30 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05956 A1 1.96349 -0.00001 0.00000 -0.00007 -0.00007 1.96342 A2 2.05891 0.00000 0.00000 -0.00021 -0.00021 2.05870 A3 2.17176 0.00000 0.00000 -0.00003 -0.00003 2.17173 A4 1.45254 0.00000 0.00000 -0.00035 -0.00035 1.45219 A5 2.06413 0.00001 0.00000 -0.00020 -0.00020 2.06393 A6 1.51536 0.00000 0.00000 -0.00016 -0.00016 1.51520 A7 1.54425 0.00000 0.00000 0.00048 0.00048 1.54472 A8 2.25811 0.00001 0.00000 0.00055 0.00055 2.25867 A9 0.77006 0.00000 0.00000 0.00008 0.00008 0.77014 A10 1.25392 -0.00001 0.00000 -0.00027 -0.00027 1.25364 A11 2.05332 -0.00001 0.00000 -0.00016 -0.00016 2.05316 A12 2.09334 0.00001 0.00000 0.00005 0.00005 2.09339 A13 1.84130 0.00000 0.00000 -0.00037 -0.00037 1.84092 A14 2.05315 -0.00001 0.00000 0.00005 0.00005 2.05319 A15 1.89831 0.00000 0.00000 0.00013 0.00013 1.89845 A16 1.50174 0.00000 0.00000 0.00023 0.00023 1.50197 A17 1.50237 -0.00001 0.00000 -0.00018 -0.00018 1.50219 A18 1.66004 0.00001 0.00000 0.00011 0.00011 1.66015 A19 1.84065 0.00001 0.00000 0.00030 0.00030 1.84094 A20 1.04668 0.00000 0.00000 -0.00002 -0.00002 1.04666 A21 0.96281 0.00000 0.00000 0.00007 0.00007 0.96288 A22 2.05918 -0.00003 0.00000 -0.00045 -0.00045 2.05873 A23 2.06375 0.00000 0.00000 0.00022 0.00022 2.06397 A24 1.48142 0.00001 0.00000 0.00003 0.00003 1.48145 A25 1.80909 0.00001 0.00000 -0.00021 -0.00021 1.80888 A26 2.25905 0.00001 0.00000 -0.00030 -0.00030 2.25875 A27 1.96318 0.00001 0.00000 0.00025 0.00025 1.96343 A28 2.17135 0.00001 0.00000 0.00030 0.00030 2.17165 A29 1.45130 0.00002 0.00000 0.00070 0.00070 1.45200 A30 2.32311 0.00000 0.00000 -0.00019 -0.00019 2.32292 A31 1.51471 0.00000 0.00000 0.00012 0.00012 1.51482 A32 1.54497 0.00000 0.00000 -0.00029 -0.00029 1.54469 A33 0.87023 0.00000 0.00000 -0.00013 -0.00013 0.87009 A34 0.86219 0.00000 0.00000 -0.00014 -0.00014 0.86205 A35 0.77030 0.00000 0.00000 -0.00019 -0.00019 0.77011 A36 1.80872 -0.00002 0.00000 -0.00004 -0.00004 1.80868 A37 0.77010 -0.00001 0.00000 0.00001 0.00001 0.77011 A38 0.87017 -0.00002 0.00000 -0.00011 -0.00011 0.87006 A39 2.17160 -0.00001 0.00000 -0.00013 -0.00013 2.17147 A40 1.51555 0.00000 0.00000 -0.00038 -0.00038 1.51516 A41 0.86221 -0.00001 0.00000 -0.00012 -0.00012 0.86209 A42 1.45236 -0.00001 0.00000 -0.00039 -0.00039 1.45197 A43 1.54437 0.00000 0.00000 0.00027 0.00027 1.54465 A44 2.25863 -0.00002 0.00000 -0.00008 -0.00008 2.25855 A45 2.32331 -0.00001 0.00000 -0.00022 -0.00022 2.32309 A46 1.48168 -0.00001 0.00000 -0.00026 -0.00026 1.48142 A47 1.96342 -0.00001 0.00000 0.00001 0.00001 1.96343 A48 2.05868 0.00001 0.00000 0.00023 0.00023 2.05891 A49 2.06409 0.00001 0.00000 -0.00012 -0.00012 2.06397 A50 1.04681 -0.00002 0.00000 -0.00013 -0.00013 1.04667 A51 0.96307 -0.00003 0.00000 -0.00029 -0.00029 0.96278 A52 1.50196 0.00000 0.00000 0.00006 0.00006 1.50202 A53 1.84062 -0.00001 0.00000 0.00036 0.00036 1.84098 A54 1.66005 -0.00001 0.00000 0.00011 0.00011 1.66016 A55 1.89911 0.00000 0.00000 -0.00044 -0.00044 1.89867 A56 1.84120 -0.00001 0.00000 -0.00022 -0.00022 1.84098 A57 1.50264 0.00000 0.00000 -0.00042 -0.00042 1.50222 A58 2.05323 0.00000 0.00000 -0.00006 -0.00006 2.05317 A59 2.09320 0.00000 0.00000 0.00028 0.00028 2.09348 A60 2.05334 0.00000 0.00000 -0.00015 -0.00015 2.05320 A61 0.77037 0.00000 0.00000 -0.00023 -0.00023 0.77014 A62 2.17191 0.00000 0.00000 -0.00038 -0.00038 2.17152 A63 1.51475 0.00001 0.00000 0.00027 0.00027 1.51502 A64 2.25928 -0.00001 0.00000 -0.00057 -0.00057 2.25870 A65 1.45178 0.00000 0.00000 0.00007 0.00007 1.45185 A66 1.54517 0.00000 0.00000 -0.00033 -0.00033 1.54484 A67 2.05863 0.00001 0.00000 0.00025 0.00025 2.05888 A68 2.06363 0.00001 0.00000 0.00024 0.00024 2.06388 A69 1.96332 -0.00001 0.00000 0.00008 0.00008 1.96340 A70 1.25320 -0.00002 0.00000 0.00031 0.00031 1.25351 D1 -2.35838 0.00001 0.00000 -0.00042 -0.00042 -2.35880 D2 1.42623 0.00001 0.00000 0.00034 0.00034 1.42657 D3 -0.57474 -0.00001 0.00000 -0.00070 -0.00070 -0.57544 D4 -0.86581 0.00001 0.00000 -0.00003 -0.00003 -0.86585 D5 2.85619 -0.00001 0.00000 -0.00038 -0.00038 2.85581 D6 -0.72251 -0.00001 0.00000 -0.00052 -0.00052 -0.72303 D7 -1.79100 -0.00002 0.00000 -0.00084 -0.00084 -1.79184 D8 0.39482 0.00000 0.00000 0.00037 0.00037 0.39520 D9 3.09931 0.00001 0.00000 0.00023 0.00023 3.09955 D10 2.03082 -0.00001 0.00000 -0.00009 -0.00009 2.03073 D11 -1.59005 -0.00001 0.00000 -0.00069 -0.00069 -1.59074 D12 1.11443 0.00000 0.00000 -0.00083 -0.00083 1.11361 D13 0.04594 -0.00002 0.00000 -0.00115 -0.00115 0.04479 D14 -1.19276 0.00002 0.00000 -0.00006 -0.00006 -1.19282 D15 -1.65386 0.00001 0.00000 -0.00008 -0.00008 -1.65394 D16 3.09373 0.00001 0.00000 0.00046 0.00046 3.09419 D17 -1.13668 0.00001 0.00000 0.00035 0.00035 -1.13633 D18 0.72313 0.00001 0.00000 0.00018 0.00018 0.72330 D19 -3.09945 -0.00001 0.00000 0.00030 0.00030 -3.09915 D20 -0.70937 0.00000 0.00000 0.00018 0.00018 -0.70919 D21 -1.13759 0.00000 0.00000 0.00007 0.00007 -1.13752 D22 -1.11294 0.00000 0.00000 -0.00020 -0.00020 -1.11314 D23 -2.85553 0.00002 0.00000 -0.00001 -0.00001 -2.85554 D24 -0.39492 -0.00001 0.00000 0.00011 0.00011 -0.39481 D25 1.99515 0.00000 0.00000 0.00000 0.00000 1.99515 D26 1.56694 0.00000 0.00000 -0.00012 -0.00012 1.56682 D27 1.59159 0.00000 0.00000 -0.00039 -0.00039 1.59120 D28 1.43284 0.00002 0.00000 -0.00025 -0.00025 1.43259 D29 -2.38973 0.00000 0.00000 -0.00013 -0.00013 -2.38986 D30 0.00034 0.00000 0.00000 -0.00025 -0.00025 0.00010 D31 -0.42787 0.00000 0.00000 -0.00036 -0.00036 -0.42823 D32 -0.40322 0.00000 0.00000 -0.00063 -0.00063 -0.40385 D33 1.79280 0.00002 0.00000 -0.00046 -0.00046 1.79234 D34 -2.02977 0.00000 0.00000 -0.00034 -0.00034 -2.03011 D35 0.36030 0.00000 0.00000 -0.00045 -0.00045 0.35985 D36 -0.06792 0.00000 0.00000 -0.00056 -0.00056 -0.06848 D37 -0.04327 0.00000 0.00000 -0.00083 -0.00083 -0.04410 D38 2.46435 0.00000 0.00000 -0.00022 -0.00022 2.46413 D39 1.43332 0.00000 0.00000 -0.00034 -0.00034 1.43297 D40 1.98783 0.00001 0.00000 0.00089 0.00089 1.98872 D41 -2.12094 0.00000 0.00000 0.00032 0.00032 -2.12062 D42 -1.69854 -0.00001 0.00000 -0.00008 -0.00008 -1.69862 D43 -2.72957 -0.00001 0.00000 -0.00020 -0.00020 -2.72977 D44 -2.17506 0.00000 0.00000 0.00104 0.00104 -2.17402 D45 -0.00065 -0.00001 0.00000 0.00047 0.00047 -0.00018 D46 -2.53162 -0.00001 0.00000 -0.00055 -0.00055 -2.53218 D47 2.72053 -0.00001 0.00000 -0.00067 -0.00067 2.71985 D48 -3.00814 -0.00001 0.00000 0.00056 0.00056 -3.00758 D49 -0.83373 -0.00001 0.00000 -0.00001 -0.00001 -0.83374 D50 -0.88714 -0.00001 0.00000 -0.00053 -0.00053 -0.88767 D51 1.13558 0.00001 0.00000 0.00030 0.00030 1.13588 D52 -3.09470 0.00000 0.00000 0.00005 0.00005 -3.09465 D53 1.19298 0.00000 0.00000 -0.00023 -0.00023 1.19274 D54 1.65427 0.00000 0.00000 -0.00035 -0.00035 1.65392 D55 0.83380 0.00000 0.00000 0.00000 0.00000 0.83379 D56 -0.00065 -0.00001 0.00000 0.00047 0.00047 -0.00018 D57 2.11999 -0.00001 0.00000 0.00031 0.00031 2.12031 D58 3.00731 0.00001 0.00000 0.00025 0.00025 3.00757 D59 2.17287 0.00000 0.00000 0.00072 0.00072 2.17359 D60 -1.98967 0.00000 0.00000 0.00057 0.00057 -1.98910 D61 2.53315 0.00002 0.00000 -0.00041 -0.00041 2.53274 D62 1.69871 0.00001 0.00000 0.00006 0.00006 1.69876 D63 -2.46383 0.00001 0.00000 -0.00010 -0.00010 -2.46393 D64 -2.71873 0.00001 0.00000 -0.00055 -0.00055 -2.71928 D65 2.73001 0.00000 0.00000 -0.00008 -0.00008 2.72993 D66 -1.43254 0.00000 0.00000 -0.00024 -0.00024 -1.43277 D67 -0.88834 0.00001 0.00000 0.00047 0.00047 -0.88787 D68 0.42919 -0.00001 0.00000 -0.00060 -0.00060 0.42859 D69 0.06964 -0.00001 0.00000 -0.00076 -0.00076 0.06888 D70 -1.56660 0.00000 0.00000 -0.00013 -0.00013 -1.56673 D71 1.13786 -0.00001 0.00000 0.00000 0.00000 1.13786 D72 0.40546 -0.00001 0.00000 -0.00097 -0.00097 0.40449 D73 0.04591 -0.00001 0.00000 -0.00113 -0.00113 0.04479 D74 -1.59032 0.00000 0.00000 -0.00050 -0.00050 -1.59082 D75 1.11414 -0.00001 0.00000 -0.00037 -0.00037 1.11376 D76 0.00034 0.00000 0.00000 -0.00025 -0.00025 0.00010 D77 -0.35921 0.00000 0.00000 -0.00040 -0.00040 -0.35961 D78 -1.99544 0.00001 0.00000 0.00022 0.00022 -1.99522 D79 0.70902 0.00001 0.00000 0.00035 0.00035 0.70937 D80 -1.43138 0.00000 0.00000 -0.00055 -0.00055 -1.43193 D81 -1.79093 0.00000 0.00000 -0.00071 -0.00071 -1.79164 D82 2.85602 0.00001 0.00000 -0.00008 -0.00008 2.85594 D83 -0.72271 0.00001 0.00000 0.00005 0.00005 -0.72266 D84 2.39099 -0.00001 0.00000 -0.00074 -0.00074 2.39025 D85 2.03144 -0.00002 0.00000 -0.00090 -0.00090 2.03054 D86 0.39521 -0.00001 0.00000 -0.00027 -0.00027 0.39493 D87 3.09967 -0.00001 0.00000 -0.00014 -0.00014 3.09952 D88 -0.04331 0.00001 0.00000 -0.00079 -0.00079 -0.04410 D89 1.79312 0.00002 0.00000 -0.00088 -0.00088 1.79224 D90 -2.03021 0.00001 0.00000 0.00001 0.00001 -2.03020 D91 -1.11258 0.00001 0.00000 -0.00072 -0.00072 -1.11330 D92 0.72385 0.00001 0.00000 -0.00081 -0.00081 0.72303 D93 -3.09948 0.00000 0.00000 0.00008 0.00008 -3.09940 D94 1.59185 0.00000 0.00000 -0.00057 -0.00057 1.59128 D95 -2.85491 0.00001 0.00000 -0.00066 -0.00066 -2.85557 D96 -0.39505 0.00000 0.00000 0.00023 0.00023 -0.39482 D97 0.57652 -0.00002 0.00000 -0.00078 -0.00078 0.57574 D98 0.86601 -0.00002 0.00000 -0.00022 -0.00022 0.86579 D99 -1.42686 -0.00002 0.00000 0.00033 0.00033 -1.42652 D100 2.35930 -0.00001 0.00000 -0.00057 -0.00057 2.35873 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001290 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-1.217754D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.9677 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3737 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4455 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3738 -DE/DX = 0.0 ! ! R8 R(2,12) 2.8067 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4453 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.4079 -DE/DX = -0.0001 ! ! R12 R(4,9) 2.6751 -DE/DX = 0.0 ! ! R13 R(4,10) 2.806 -DE/DX = 0.0 ! ! R14 R(4,15) 2.8073 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R17 R(6,12) 2.6753 -DE/DX = 0.0 ! ! R18 R(6,14) 1.9667 -DE/DX = 0.0 ! ! R19 R(6,15) 2.3729 -DE/DX = 0.0 ! ! R20 R(6,16) 2.4447 -DE/DX = 0.0 ! ! R21 R(7,12) 2.8071 -DE/DX = 0.0 ! ! R22 R(7,14) 2.3725 -DE/DX = 0.0 ! ! R23 R(8,14) 2.4445 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R25 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R26 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R27 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R28 R(12,14) 1.4077 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4999 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9669 -DE/DX = 0.0 ! ! A3 A(2,1,10) 124.4326 -DE/DX = 0.0 ! ! A4 A(2,1,11) 83.2243 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.2659 -DE/DX = 0.0 ! ! A6 A(3,1,10) 86.8235 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.4788 -DE/DX = 0.0 ! ! A8 A(4,1,11) 129.3803 -DE/DX = 0.0 ! ! A9 A(10,1,11) 44.1213 -DE/DX = 0.0 ! ! A10 A(1,2,12) 71.8441 -DE/DX = 0.0 ! ! A11 A(1,4,5) 117.6464 -DE/DX = 0.0 ! ! A12 A(1,4,6) 119.9396 -DE/DX = 0.0 ! ! A13 A(1,4,15) 105.4985 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6366 -DE/DX = 0.0 ! ! A15 A(5,4,9) 108.7653 -DE/DX = 0.0 ! ! A16 A(5,4,10) 86.0433 -DE/DX = 0.0 ! ! A17 A(5,4,15) 86.0794 -DE/DX = 0.0 ! ! A18 A(6,4,9) 95.1131 -DE/DX = 0.0 ! ! A19 A(6,4,10) 105.4614 -DE/DX = 0.0 ! ! A20 A(9,4,15) 59.9704 -DE/DX = 0.0 ! ! A21 A(10,4,15) 55.165 -DE/DX = 0.0 ! ! A22 A(4,6,7) 117.9822 -DE/DX = 0.0 ! ! A23 A(4,6,8) 118.2442 -DE/DX = 0.0 ! ! A24 A(4,6,12) 84.879 -DE/DX = 0.0 ! ! A25 A(4,6,14) 103.6535 -DE/DX = 0.0 ! ! A26 A(4,6,16) 129.4342 -DE/DX = 0.0 ! ! A27 A(7,6,8) 112.4822 -DE/DX = 0.0 ! ! A28 A(7,6,15) 124.4094 -DE/DX = 0.0 ! ! A29 A(7,6,16) 83.1533 -DE/DX = 0.0 ! ! A30 A(8,6,12) 133.1044 -DE/DX = 0.0 ! ! A31 A(8,6,15) 86.7862 -DE/DX = 0.0 ! ! A32 A(8,6,16) 88.5204 -DE/DX = 0.0 ! ! A33 A(12,6,15) 49.8603 -DE/DX = 0.0 ! ! A34 A(12,6,16) 49.3998 -DE/DX = 0.0 ! ! A35 A(15,6,16) 44.1349 -DE/DX = 0.0 ! ! A36 A(1,9,12) 103.6322 -DE/DX = 0.0 ! ! A37 A(2,9,3) 44.1234 -DE/DX = 0.0 ! ! A38 A(2,9,4) 49.8571 -DE/DX = 0.0 ! ! A39 A(2,9,10) 124.4235 -DE/DX = 0.0 ! ! A40 A(2,9,11) 86.8345 -DE/DX = 0.0 ! ! A41 A(3,9,4) 49.4008 -DE/DX = 0.0 ! ! A42 A(3,9,10) 83.214 -DE/DX = 0.0 ! ! A43 A(3,9,11) 88.486 -DE/DX = 0.0 ! ! A44 A(3,9,12) 129.4101 -DE/DX = 0.0 ! ! A45 A(4,9,11) 133.1159 -DE/DX = 0.0 ! ! A46 A(4,9,12) 84.8941 -DE/DX = 0.0 ! ! A47 A(10,9,11) 112.4955 -DE/DX = 0.0 ! ! A48 A(10,9,12) 117.9537 -DE/DX = 0.0 ! ! A49 A(11,9,12) 118.2637 -DE/DX = 0.0 ! ! A50 A(2,12,6) 59.9776 -DE/DX = 0.0 ! ! A51 A(2,12,7) 55.1799 -DE/DX = 0.0 ! ! A52 A(2,12,13) 86.0559 -DE/DX = 0.0 ! ! A53 A(2,12,14) 105.46 -DE/DX = 0.0 ! ! A54 A(6,12,9) 95.1137 -DE/DX = 0.0 ! ! A55 A(6,12,13) 108.8109 -DE/DX = 0.0 ! ! A56 A(7,12,9) 105.4931 -DE/DX = 0.0 ! ! A57 A(7,12,13) 86.0949 -DE/DX = 0.0 ! ! A58 A(9,12,13) 117.6414 -DE/DX = 0.0 ! ! A59 A(9,12,14) 119.9315 -DE/DX = 0.0 ! ! A60 A(13,12,14) 117.6479 -DE/DX = 0.0 ! ! A61 A(7,14,8) 44.1391 -DE/DX = 0.0 ! ! A62 A(7,14,15) 124.441 -DE/DX = 0.0 ! ! A63 A(7,14,16) 86.7891 -DE/DX = 0.0 ! ! A64 A(8,14,12) 129.447 -DE/DX = 0.0 ! ! A65 A(8,14,15) 83.1811 -DE/DX = 0.0 ! ! A66 A(8,14,16) 88.5319 -DE/DX = 0.0 ! ! A67 A(12,14,15) 117.9507 -DE/DX = 0.0 ! ! A68 A(12,14,16) 118.2374 -DE/DX = 0.0 ! ! A69 A(15,14,16) 112.4897 -DE/DX = 0.0 ! ! A70 A(4,15,14) 71.8031 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -135.1252 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 81.717 -DE/DX = 0.0 ! ! D3 D(10,1,2,12) -32.9299 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -49.6074 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 163.6477 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -41.3967 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -102.6167 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 22.6218 -DE/DX = 0.0 ! ! D9 D(3,1,4,6) 177.5775 -DE/DX = 0.0 ! ! D10 D(3,1,4,15) 116.3575 -DE/DX = 0.0 ! ! D11 D(11,1,4,5) -91.1033 -DE/DX = 0.0 ! ! D12 D(11,1,4,6) 63.8523 -DE/DX = 0.0 ! ! D13 D(11,1,4,15) 2.6324 -DE/DX = 0.0 ! ! D14 D(1,2,12,6) -68.3401 -DE/DX = 0.0 ! ! D15 D(1,2,12,7) -94.7595 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 177.2577 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -65.127 -DE/DX = 0.0 ! ! D18 D(1,4,6,7) 41.432 -DE/DX = 0.0 ! ! D19 D(1,4,6,8) -177.5852 -DE/DX = 0.0 ! ! D20 D(1,4,6,12) -40.6442 -DE/DX = 0.0 ! ! D21 D(1,4,6,14) -65.1791 -DE/DX = 0.0 ! ! D22 D(1,4,6,16) -63.7668 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -163.6099 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -22.6271 -DE/DX = 0.0 ! ! D25 D(5,4,6,12) 114.3139 -DE/DX = 0.0 ! ! D26 D(5,4,6,14) 89.779 -DE/DX = 0.0 ! ! D27 D(5,4,6,16) 91.1913 -DE/DX = 0.0 ! ! D28 D(9,4,6,7) 82.0957 -DE/DX = 0.0 ! ! D29 D(9,4,6,8) -136.9215 -DE/DX = 0.0 ! ! D30 D(9,4,6,12) 0.0195 -DE/DX = 0.0 ! ! D31 D(9,4,6,14) -24.5154 -DE/DX = 0.0 ! ! D32 D(9,4,6,16) -23.1031 -DE/DX = 0.0 ! ! D33 D(10,4,6,7) 102.7199 -DE/DX = 0.0 ! ! D34 D(10,4,6,8) -116.2974 -DE/DX = 0.0 ! ! D35 D(10,4,6,12) 20.6437 -DE/DX = 0.0 ! ! D36 D(10,4,6,14) -3.8913 -DE/DX = 0.0 ! ! D37 D(10,4,6,16) -2.479 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) 141.197 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) 82.123 -DE/DX = 0.0 ! ! D40 D(5,4,9,11) 113.8943 -DE/DX = 0.0 ! ! D41 D(5,4,9,12) -121.5212 -DE/DX = 0.0 ! ! D42 D(6,4,9,2) -97.319 -DE/DX = 0.0 ! ! D43 D(6,4,9,3) -156.393 -DE/DX = 0.0 ! ! D44 D(6,4,9,11) -124.6217 -DE/DX = 0.0 ! ! D45 D(6,4,9,12) -0.0372 -DE/DX = 0.0 ! ! D46 D(15,4,9,2) -145.0513 -DE/DX = 0.0 ! ! D47 D(15,4,9,3) 155.8747 -DE/DX = 0.0 ! ! D48 D(15,4,9,11) -172.354 -DE/DX = 0.0 ! ! D49 D(15,4,9,12) -47.7695 -DE/DX = 0.0 ! ! D50 D(9,4,10,1) -50.8292 -DE/DX = 0.0 ! ! D51 D(1,4,15,14) 65.0639 -DE/DX = 0.0 ! ! D52 D(5,4,15,14) -177.3133 -DE/DX = 0.0 ! ! D53 D(9,4,15,14) 68.3525 -DE/DX = 0.0 ! ! D54 D(10,4,15,14) 94.7824 -DE/DX = 0.0 ! ! D55 D(4,6,12,2) 47.7729 -DE/DX = 0.0 ! ! D56 D(4,6,12,9) -0.0372 -DE/DX = 0.0 ! ! D57 D(4,6,12,13) 121.4667 -DE/DX = 0.0 ! ! D58 D(8,6,12,2) 172.3064 -DE/DX = 0.0 ! ! D59 D(8,6,12,9) 124.4963 -DE/DX = 0.0 ! ! D60 D(8,6,12,13) -113.9999 -DE/DX = 0.0 ! ! D61 D(15,6,12,2) 145.1389 -DE/DX = 0.0 ! ! D62 D(15,6,12,9) 97.3288 -DE/DX = 0.0 ! ! D63 D(15,6,12,13) -141.1673 -DE/DX = 0.0 ! ! D64 D(16,6,12,2) -155.772 -DE/DX = 0.0 ! ! D65 D(16,6,12,9) 156.4179 -DE/DX = 0.0 ! ! D66 D(16,6,12,13) -82.0783 -DE/DX = 0.0 ! ! D67 D(6,7,12,14) -50.898 -DE/DX = 0.0 ! ! D68 D(1,9,12,6) 24.5905 -DE/DX = 0.0 ! ! D69 D(1,9,12,7) 3.9899 -DE/DX = 0.0 ! ! D70 D(1,9,12,13) -89.7594 -DE/DX = 0.0 ! ! D71 D(1,9,12,14) 65.1946 -DE/DX = 0.0 ! ! D72 D(3,9,12,6) 23.2313 -DE/DX = 0.0 ! ! D73 D(3,9,12,7) 2.6307 -DE/DX = 0.0 ! ! D74 D(3,9,12,13) -91.1187 -DE/DX = 0.0 ! ! D75 D(3,9,12,14) 63.8354 -DE/DX = 0.0 ! ! D76 D(4,9,12,6) 0.0196 -DE/DX = 0.0 ! ! D77 D(4,9,12,7) -20.5811 -DE/DX = 0.0 ! ! D78 D(4,9,12,13) -114.3304 -DE/DX = 0.0 ! ! D79 D(4,9,12,14) 40.6236 -DE/DX = 0.0 ! ! D80 D(10,9,12,6) -82.0121 -DE/DX = 0.0 ! ! D81 D(10,9,12,7) -102.6127 -DE/DX = 0.0 ! ! D82 D(10,9,12,13) 163.6379 -DE/DX = 0.0 ! ! D83 D(10,9,12,14) -41.408 -DE/DX = 0.0 ! ! D84 D(11,9,12,6) 136.9937 -DE/DX = 0.0 ! ! D85 D(11,9,12,7) 116.3931 -DE/DX = 0.0 ! ! D86 D(11,9,12,13) 22.6437 -DE/DX = 0.0 ! ! D87 D(11,9,12,14) 177.5977 -DE/DX = 0.0 ! ! D88 D(2,12,14,8) -2.4813 -DE/DX = 0.0 ! ! D89 D(2,12,14,15) 102.7381 -DE/DX = 0.0 ! ! D90 D(2,12,14,16) -116.3226 -DE/DX = 0.0 ! ! D91 D(9,12,14,8) -63.746 -DE/DX = 0.0 ! ! D92 D(9,12,14,15) 41.4734 -DE/DX = 0.0 ! ! D93 D(9,12,14,16) -177.5873 -DE/DX = 0.0 ! ! D94 D(13,12,14,8) 91.2065 -DE/DX = 0.0 ! ! D95 D(13,12,14,15) -163.5741 -DE/DX = 0.0 ! ! D96 D(13,12,14,16) -22.6349 -DE/DX = 0.0 ! ! D97 D(7,14,15,4) 33.0321 -DE/DX = 0.0 ! ! D98 D(8,14,15,4) 49.6189 -DE/DX = 0.0 ! ! D99 D(12,14,15,4) -81.7528 -DE/DX = 0.0 ! ! D100 D(16,14,15,4) 135.178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975292 2.185396 -0.042190 2 1 0 -0.515555 1.267446 -0.404190 3 1 0 -2.058362 2.185482 -0.163696 4 6 0 -0.282081 3.394029 -0.241682 5 1 0 -0.843225 4.322904 -0.134202 6 6 0 1.110905 3.445976 -0.044127 7 1 0 1.709632 2.612260 -0.406678 8 1 0 1.613911 4.404976 -0.167363 9 6 0 -0.766825 1.844837 1.884611 10 1 0 -1.364389 2.679581 2.246664 11 1 0 -1.270795 0.886487 2.008628 12 6 0 0.625866 1.895925 2.081741 13 1 0 1.186430 0.966668 1.974597 14 6 0 1.319775 3.104215 1.881327 15 1 0 0.861006 4.022295 2.244152 16 1 0 2.402864 3.103113 2.002811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088593 0.000000 3 H 1.089864 1.811320 0.000000 4 C 1.407527 2.145524 2.149847 0.000000 5 H 2.143560 3.084815 2.458862 1.090525 0.000000 6 C 2.437475 2.742446 3.412828 1.407883 2.143768 7 H 2.742970 2.599998 3.799863 2.145998 3.085065 8 H 3.412650 3.799317 4.290892 2.149959 2.458731 9 C 1.967741 2.373843 2.445337 2.675088 3.197227 10 H 2.373704 3.121165 2.556476 2.806010 2.939497 11 H 2.445474 2.556796 2.650781 3.511299 4.072284 12 C 2.675554 2.806721 3.511540 2.909807 3.599842 13 H 3.197777 2.940383 4.072651 3.600069 4.453185 14 C 3.132329 3.459154 4.054381 2.675276 3.197832 15 H 3.460282 4.061752 4.206462 2.807265 2.941315 16 H 4.054155 4.204819 5.043643 3.511596 4.073305 6 7 8 9 10 6 C 0.000000 7 H 1.088577 0.000000 8 H 1.089901 1.811151 0.000000 9 C 3.132019 3.460027 4.053741 0.000000 10 H 3.458636 4.061325 4.204139 1.088560 0.000000 11 H 4.054291 4.206535 5.043435 1.089863 1.811245 12 C 2.675300 2.807119 3.511416 1.407501 2.145328 13 H 3.198111 2.941460 4.073413 2.143474 3.084603 14 C 1.966672 2.372546 2.444509 2.437200 2.741993 15 H 2.372933 3.120139 2.555135 2.742339 2.599090 16 H 2.444722 2.554828 2.650839 3.412354 3.798821 11 12 13 14 15 11 H 0.000000 12 C 2.149799 0.000000 13 H 2.458769 1.090518 0.000000 14 C 3.412562 1.407708 2.143733 0.000000 15 H 3.799124 2.145488 3.084707 1.088568 0.000000 16 H 4.290599 2.149711 2.458639 1.089881 1.811206 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 0.954807 -1.215305 0.254760 2 1 0 0.818497 -1.296401 1.331736 3 1 0 1.319307 -2.140938 -0.190377 4 6 0 1.431394 0.004848 -0.260239 5 1 0 1.823197 0.005986 -1.277948 6 6 0 0.945625 1.222152 0.253897 7 1 0 0.809177 1.303579 1.330814 8 1 0 1.303580 2.149925 -0.192187 9 6 0 -0.945834 -1.221877 -0.254679 10 1 0 -0.808821 -1.301775 -1.331623 11 1 0 -1.304008 -2.150141 0.190111 12 6 0 -1.431481 -0.005268 0.260168 13 1 0 -1.823594 -0.007102 1.277751 14 6 0 -0.954365 1.215308 -0.253831 15 1 0 -0.818972 1.297295 -1.330831 16 1 0 -1.319239 2.140431 0.192101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5144988 4.0713634 2.4593941 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18659 -10.18657 -10.18655 -10.18654 -10.16942 Alpha occ. eigenvalues -- -10.16937 -0.80654 -0.74810 -0.69944 -0.62954 Alpha occ. eigenvalues -- -0.55620 -0.54154 -0.46974 -0.44891 -0.43223 Alpha occ. eigenvalues -- -0.40020 -0.37180 -0.36421 -0.35740 -0.34736 Alpha occ. eigenvalues -- -0.33450 -0.26419 -0.19344 Alpha virt. eigenvalues -- -0.01129 0.06364 0.10948 0.11178 0.13035 Alpha virt. eigenvalues -- 0.14654 0.15198 0.15429 0.18917 0.19153 Alpha virt. eigenvalues -- 0.19790 0.19918 0.22330 0.30416 0.31670 Alpha virt. eigenvalues -- 0.35227 0.35271 0.50256 0.51135 0.51635 Alpha virt. eigenvalues -- 0.52409 0.57506 0.57627 0.60940 0.62538 Alpha virt. eigenvalues -- 0.63424 0.64895 0.66885 0.74342 0.74742 Alpha virt. eigenvalues -- 0.79546 0.80628 0.81026 0.83903 0.85957 Alpha virt. eigenvalues -- 0.86123 0.87832 0.90605 0.93798 0.94166 Alpha virt. eigenvalues -- 0.94241 0.96054 0.97657 1.04803 1.16467 Alpha virt. eigenvalues -- 1.17985 1.22311 1.24501 1.37530 1.39586 Alpha virt. eigenvalues -- 1.40554 1.52910 1.56375 1.58511 1.71481 Alpha virt. eigenvalues -- 1.73387 1.74579 1.80035 1.80945 1.89194 Alpha virt. eigenvalues -- 1.95330 2.01534 2.04010 2.08510 2.08568 Alpha virt. eigenvalues -- 2.09155 2.24224 2.24528 2.26428 2.27461 Alpha virt. eigenvalues -- 2.28721 2.29576 2.31000 2.47271 2.51642 Alpha virt. eigenvalues -- 2.58641 2.59386 2.76191 2.79148 2.81290 Alpha virt. eigenvalues -- 2.84684 4.14451 4.25287 4.26642 4.42189 Alpha virt. eigenvalues -- 4.42285 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092105 0.375411 0.359556 0.553000 -0.053251 -0.047591 2 H 0.375411 0.575567 -0.041727 -0.033085 0.005616 -0.008052 3 H 0.359556 -0.041727 0.577321 -0.028094 -0.007262 0.005475 4 C 0.553000 -0.033085 -0.028094 4.831900 0.377847 0.552554 5 H -0.053251 0.005616 -0.007262 0.377847 0.616849 -0.053246 6 C -0.047591 -0.008052 0.005475 0.552554 -0.053246 5.092168 7 H -0.008038 0.004803 -0.000121 -0.033044 0.005610 0.375398 8 H 0.005473 -0.000121 -0.000204 -0.028091 -0.007257 0.359558 9 C 0.148531 -0.023399 -0.009367 -0.040081 -0.001129 -0.021659 10 H -0.023419 0.002411 -0.002085 -0.007679 0.001528 -0.000151 11 H -0.009367 -0.002084 -0.000794 0.002172 -0.000048 0.000565 12 C -0.040051 -0.007665 0.002171 -0.055294 -0.000546 -0.040110 13 H -0.001129 0.001526 -0.000048 -0.000547 0.000027 -0.001116 14 C -0.021645 -0.000150 0.000564 -0.040095 -0.001116 0.149126 15 H -0.000151 0.000066 -0.000044 -0.007673 0.001523 -0.023471 16 H 0.000565 -0.000044 -0.000002 0.002177 -0.000048 -0.009424 7 8 9 10 11 12 1 C -0.008038 0.005473 0.148531 -0.023419 -0.009367 -0.040051 2 H 0.004803 -0.000121 -0.023399 0.002411 -0.002084 -0.007665 3 H -0.000121 -0.000204 -0.009367 -0.002085 -0.000794 0.002171 4 C -0.033044 -0.028091 -0.040081 -0.007679 0.002172 -0.055294 5 H 0.005610 -0.007257 -0.001129 0.001528 -0.000048 -0.000546 6 C 0.375398 0.359558 -0.021659 -0.000151 0.000565 -0.040110 7 H 0.575596 -0.041720 -0.000151 0.000066 -0.000044 -0.007664 8 H -0.041720 0.577385 0.000565 -0.000044 -0.000002 0.002177 9 C -0.000151 0.000565 5.092170 0.375417 0.359547 0.553022 10 H 0.000066 -0.000044 0.375417 0.575641 -0.041731 -0.033103 11 H -0.000044 -0.000002 0.359547 -0.041731 0.577354 -0.028092 12 C -0.007664 0.002177 0.553022 -0.033103 -0.028092 4.831858 13 H 0.001522 -0.000048 -0.053261 0.005620 -0.007264 0.377856 14 C -0.023477 -0.009424 -0.047609 -0.008058 0.005478 0.552584 15 H 0.002419 -0.002099 -0.008055 0.004813 -0.000122 -0.033070 16 H -0.002099 -0.000788 0.005478 -0.000121 -0.000204 -0.028108 13 14 15 16 1 C -0.001129 -0.021645 -0.000151 0.000565 2 H 0.001526 -0.000150 0.000066 -0.000044 3 H -0.000048 0.000564 -0.000044 -0.000002 4 C -0.000547 -0.040095 -0.007673 0.002177 5 H 0.000027 -0.001116 0.001523 -0.000048 6 C -0.001116 0.149126 -0.023471 -0.009424 7 H 0.001522 -0.023477 0.002419 -0.002099 8 H -0.000048 -0.009424 -0.002099 -0.000788 9 C -0.053261 -0.047609 -0.008055 0.005478 10 H 0.005620 -0.008058 0.004813 -0.000121 11 H -0.007264 0.005478 -0.000122 -0.000204 12 C 0.377856 0.552584 -0.033070 -0.028108 13 H 0.616898 -0.053263 0.005616 -0.007264 14 C -0.053263 5.092162 0.375407 0.359563 15 H 0.005616 0.375407 0.575631 -0.041710 16 H -0.007264 0.359563 -0.041710 0.577410 Mulliken atomic charges: 1 1 C -0.329998 2 H 0.150926 3 H 0.144662 4 C -0.045967 5 H 0.114904 6 C -0.330025 7 H 0.150943 8 H 0.144641 9 C -0.330021 10 H 0.150895 11 H 0.144637 12 C -0.045966 13 H 0.114876 14 C -0.330047 15 H 0.150920 16 H 0.144619 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034410 4 C 0.068937 6 C -0.034441 9 C -0.034488 12 C 0.068910 14 C -0.034508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3987 YY= -35.5126 ZZ= -36.3852 XY= -0.0255 XZ= -1.6722 YZ= -0.0058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2999 YY= 2.5863 ZZ= 1.7136 XY= -0.0255 XZ= -1.6722 YZ= -0.0058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0040 YYY= -0.0089 ZZZ= -0.0001 XYY= 0.0008 XXY= -0.0023 XXZ= -0.0005 XZZ= 0.0006 YZZ= 0.0025 YYZ= 0.0015 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9712 YYYY= -319.8239 ZZZZ= -91.2995 XXXY= -0.1727 XXXZ= -10.2131 YYYX= -0.0391 YYYZ= -0.0329 ZZZX= -1.4196 ZZZY= -0.0058 XXYY= -111.4038 XXZZ= -73.1071 YYZZ= -70.6344 XXYZ= -0.0140 YYXZ= -3.3149 ZZXY= -0.0060 N-N= 2.306272504267D+02 E-N=-1.003388876656D+03 KE= 2.321947611316D+02 1|1|UNPC-CHWS-LAP71|FTS|RB3LYP|6-31G(d)|C6H10|RL1210|10-Mar-2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity||chair r eopt||0,1|C,-0.9752923269,2.1853961599,-0.042190382|H,-0.515555371,1.2 674462184,-0.404190122|H,-2.0583619503,2.1854821448,-0.1636962159|C,-0 .2820805774,3.3940292447,-0.2416821245|H,-0.8432253436,4.3229042352,-0 .1342016571|C,1.1109047427,3.4459755353,-0.0441265781|H,1.709631961,2. 6122595911,-0.4066784024|H,1.6139113725,4.40497601,-0.1673631105|C,-0. 7668246543,1.8448370198,1.8846113924|H,-1.3643894048,2.679581387,2.246 6638384|H,-1.270795189,0.8864869295,2.0086275132|C,0.6258661541,1.8959 24947,2.0817411174|H,1.1864302352,0.9666681078,1.9745971947|C,1.319775 461,3.1042154859,1.8813268052|H,0.8610060907,4.0222948213,2.2441517408 |H,2.4028643401,3.1031130223,2.0028105903||Version=EM64W-G09RevC.01|St ate=1-A|HF=-234.5569827|RMSD=4.521e-009|RMSF=4.835e-005|Dipole=-0.0001 347,-0.0000321,-0.0000388|Quadrupole=1.7742041,1.5177426,-3.2919466,0. 2454387,-0.5497232,0.8998147|PG=C01 [X(C6H10)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 18 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 10 12:34:44 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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: G:\computational labs\module 3\chair\rl_chairtsopt5.chk ----------- chair reopt ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9752923269,2.1853961599,-0.042190382 H,0,-0.515555371,1.2674462184,-0.404190122 H,0,-2.0583619503,2.1854821448,-0.1636962159 C,0,-0.2820805774,3.3940292447,-0.2416821245 H,0,-0.8432253436,4.3229042352,-0.1342016571 C,0,1.1109047427,3.4459755353,-0.0441265781 H,0,1.709631961,2.6122595911,-0.4066784024 H,0,1.6139113725,4.40497601,-0.1673631105 C,0,-0.7668246543,1.8448370198,1.8846113924 H,0,-1.3643894048,2.679581387,2.2466638384 H,0,-1.270795189,0.8864869295,2.0086275132 C,0,0.6258661541,1.895924947,2.0817411174 H,0,1.1864302352,0.9666681078,1.9745971947 C,0,1.319775461,3.1042154859,1.8813268052 H,0,0.8610060907,4.0222948213,2.2441517408 H,0,2.4028643401,3.1031130223,2.0028105903 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9677 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3737 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4455 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3738 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.8067 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4453 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.4079 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.6751 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.806 calculate D2E/DX2 analytically ! ! R14 R(4,15) 2.8073 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R17 R(6,12) 2.6753 calculate D2E/DX2 analytically ! ! R18 R(6,14) 1.9667 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.3729 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.4447 calculate D2E/DX2 analytically ! ! R21 R(7,12) 2.8071 calculate D2E/DX2 analytically ! ! R22 R(7,14) 2.3725 calculate D2E/DX2 analytically ! ! R23 R(8,14) 2.4445 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.4077 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4999 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9669 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 124.4326 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 83.2243 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.2659 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 86.8235 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 88.4788 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 129.3803 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 44.1213 calculate D2E/DX2 analytically ! ! A10 A(1,2,12) 71.8441 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 117.6464 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 119.9396 calculate D2E/DX2 analytically ! ! A13 A(1,4,15) 105.4985 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 117.6366 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 108.7653 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 86.0433 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 86.0794 calculate D2E/DX2 analytically ! ! A18 A(6,4,9) 95.1131 calculate D2E/DX2 analytically ! ! A19 A(6,4,10) 105.4614 calculate D2E/DX2 analytically ! ! A20 A(9,4,15) 59.9704 calculate D2E/DX2 analytically ! ! A21 A(10,4,15) 55.165 calculate D2E/DX2 analytically ! ! A22 A(4,6,7) 117.9822 calculate D2E/DX2 analytically ! ! A23 A(4,6,8) 118.2442 calculate D2E/DX2 analytically ! ! A24 A(4,6,12) 84.879 calculate D2E/DX2 analytically ! ! A25 A(4,6,14) 103.6535 calculate D2E/DX2 analytically ! ! A26 A(4,6,16) 129.4342 calculate D2E/DX2 analytically ! ! A27 A(7,6,8) 112.4822 calculate D2E/DX2 analytically ! ! A28 A(7,6,15) 124.4094 calculate D2E/DX2 analytically ! ! A29 A(7,6,16) 83.1533 calculate D2E/DX2 analytically ! ! A30 A(8,6,12) 133.1044 calculate D2E/DX2 analytically ! ! A31 A(8,6,15) 86.7862 calculate D2E/DX2 analytically ! ! A32 A(8,6,16) 88.5204 calculate D2E/DX2 analytically ! ! A33 A(12,6,15) 49.8603 calculate D2E/DX2 analytically ! ! A34 A(12,6,16) 49.3998 calculate D2E/DX2 analytically ! ! A35 A(15,6,16) 44.1349 calculate D2E/DX2 analytically ! ! A36 A(1,9,12) 103.6322 calculate D2E/DX2 analytically ! ! A37 A(2,9,3) 44.1234 calculate D2E/DX2 analytically ! ! A38 A(2,9,4) 49.8571 calculate D2E/DX2 analytically ! ! A39 A(2,9,10) 124.4235 calculate D2E/DX2 analytically ! ! A40 A(2,9,11) 86.8345 calculate D2E/DX2 analytically ! ! A41 A(3,9,4) 49.4008 calculate D2E/DX2 analytically ! ! A42 A(3,9,10) 83.214 calculate D2E/DX2 analytically ! ! A43 A(3,9,11) 88.486 calculate D2E/DX2 analytically ! ! A44 A(3,9,12) 129.4101 calculate D2E/DX2 analytically ! ! A45 A(4,9,11) 133.1159 calculate D2E/DX2 analytically ! ! A46 A(4,9,12) 84.8941 calculate D2E/DX2 analytically ! ! A47 A(10,9,11) 112.4955 calculate D2E/DX2 analytically ! ! A48 A(10,9,12) 117.9537 calculate D2E/DX2 analytically ! ! A49 A(11,9,12) 118.2637 calculate D2E/DX2 analytically ! ! A50 A(2,12,6) 59.9776 calculate D2E/DX2 analytically ! ! A51 A(2,12,7) 55.1799 calculate D2E/DX2 analytically ! ! A52 A(2,12,13) 86.0559 calculate D2E/DX2 analytically ! ! A53 A(2,12,14) 105.46 calculate D2E/DX2 analytically ! ! A54 A(6,12,9) 95.1137 calculate D2E/DX2 analytically ! ! A55 A(6,12,13) 108.8109 calculate D2E/DX2 analytically ! ! A56 A(7,12,9) 105.4931 calculate D2E/DX2 analytically ! ! A57 A(7,12,13) 86.0949 calculate D2E/DX2 analytically ! ! A58 A(9,12,13) 117.6414 calculate D2E/DX2 analytically ! ! A59 A(9,12,14) 119.9315 calculate D2E/DX2 analytically ! ! A60 A(13,12,14) 117.6479 calculate D2E/DX2 analytically ! ! A61 A(7,14,8) 44.1391 calculate D2E/DX2 analytically ! ! A62 A(7,14,15) 124.441 calculate D2E/DX2 analytically ! ! A63 A(7,14,16) 86.7891 calculate D2E/DX2 analytically ! ! A64 A(8,14,12) 129.447 calculate D2E/DX2 analytically ! ! A65 A(8,14,15) 83.1811 calculate D2E/DX2 analytically ! ! A66 A(8,14,16) 88.5319 calculate D2E/DX2 analytically ! ! A67 A(12,14,15) 117.9507 calculate D2E/DX2 analytically ! ! A68 A(12,14,16) 118.2374 calculate D2E/DX2 analytically ! ! A69 A(15,14,16) 112.4897 calculate D2E/DX2 analytically ! ! A70 A(4,15,14) 71.8031 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -135.1252 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 81.717 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,12) -32.9299 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -49.6074 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 163.6477 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -41.3967 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -102.6167 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 22.6218 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,6) 177.5775 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,15) 116.3575 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,5) -91.1033 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,6) 63.8523 calculate D2E/DX2 analytically ! ! D13 D(11,1,4,15) 2.6324 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,6) -68.3401 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,7) -94.7595 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) 177.2577 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) -65.127 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,7) 41.432 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,8) -177.5852 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,12) -40.6442 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,14) -65.1791 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,16) -63.7668 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) -163.6099 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) -22.6271 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,12) 114.3139 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,14) 89.779 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,16) 91.1913 calculate D2E/DX2 analytically ! ! D28 D(9,4,6,7) 82.0957 calculate D2E/DX2 analytically ! ! D29 D(9,4,6,8) -136.9215 calculate D2E/DX2 analytically ! ! D30 D(9,4,6,12) 0.0195 calculate D2E/DX2 analytically ! ! D31 D(9,4,6,14) -24.5154 calculate D2E/DX2 analytically ! ! D32 D(9,4,6,16) -23.1031 calculate D2E/DX2 analytically ! ! D33 D(10,4,6,7) 102.7199 calculate D2E/DX2 analytically ! ! D34 D(10,4,6,8) -116.2974 calculate D2E/DX2 analytically ! ! D35 D(10,4,6,12) 20.6437 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,14) -3.8913 calculate D2E/DX2 analytically ! ! D37 D(10,4,6,16) -2.479 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 141.197 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 82.123 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,11) 113.8943 calculate D2E/DX2 analytically ! ! D41 D(5,4,9,12) -121.5212 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,2) -97.319 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,3) -156.393 calculate D2E/DX2 analytically ! ! D44 D(6,4,9,11) -124.6217 calculate D2E/DX2 analytically ! ! D45 D(6,4,9,12) -0.0372 calculate D2E/DX2 analytically ! ! D46 D(15,4,9,2) -145.0513 calculate D2E/DX2 analytically ! ! D47 D(15,4,9,3) 155.8747 calculate D2E/DX2 analytically ! ! D48 D(15,4,9,11) -172.354 calculate D2E/DX2 analytically ! ! D49 D(15,4,9,12) -47.7695 calculate D2E/DX2 analytically ! ! D50 D(9,4,10,1) -50.8292 calculate D2E/DX2 analytically ! ! D51 D(1,4,15,14) 65.0639 calculate D2E/DX2 analytically ! ! D52 D(5,4,15,14) -177.3133 calculate D2E/DX2 analytically ! ! D53 D(9,4,15,14) 68.3525 calculate D2E/DX2 analytically ! ! D54 D(10,4,15,14) 94.7824 calculate D2E/DX2 analytically ! ! D55 D(4,6,12,2) 47.7729 calculate D2E/DX2 analytically ! ! D56 D(4,6,12,9) -0.0372 calculate D2E/DX2 analytically ! ! D57 D(4,6,12,13) 121.4667 calculate D2E/DX2 analytically ! ! D58 D(8,6,12,2) 172.3064 calculate D2E/DX2 analytically ! ! D59 D(8,6,12,9) 124.4963 calculate D2E/DX2 analytically ! ! D60 D(8,6,12,13) -113.9999 calculate D2E/DX2 analytically ! ! D61 D(15,6,12,2) 145.1389 calculate D2E/DX2 analytically ! ! D62 D(15,6,12,9) 97.3288 calculate D2E/DX2 analytically ! ! D63 D(15,6,12,13) -141.1673 calculate D2E/DX2 analytically ! ! D64 D(16,6,12,2) -155.772 calculate D2E/DX2 analytically ! ! D65 D(16,6,12,9) 156.4179 calculate D2E/DX2 analytically ! ! D66 D(16,6,12,13) -82.0783 calculate D2E/DX2 analytically ! ! D67 D(6,7,12,14) -50.898 calculate D2E/DX2 analytically ! ! D68 D(1,9,12,6) 24.5905 calculate D2E/DX2 analytically ! ! D69 D(1,9,12,7) 3.9899 calculate D2E/DX2 analytically ! ! D70 D(1,9,12,13) -89.7594 calculate D2E/DX2 analytically ! ! D71 D(1,9,12,14) 65.1946 calculate D2E/DX2 analytically ! ! D72 D(3,9,12,6) 23.2313 calculate D2E/DX2 analytically ! ! D73 D(3,9,12,7) 2.6307 calculate D2E/DX2 analytically ! ! D74 D(3,9,12,13) -91.1187 calculate D2E/DX2 analytically ! ! D75 D(3,9,12,14) 63.8354 calculate D2E/DX2 analytically ! ! D76 D(4,9,12,6) 0.0196 calculate D2E/DX2 analytically ! ! D77 D(4,9,12,7) -20.5811 calculate D2E/DX2 analytically ! ! D78 D(4,9,12,13) -114.3304 calculate D2E/DX2 analytically ! ! D79 D(4,9,12,14) 40.6236 calculate D2E/DX2 analytically ! ! D80 D(10,9,12,6) -82.0121 calculate D2E/DX2 analytically ! ! D81 D(10,9,12,7) -102.6127 calculate D2E/DX2 analytically ! ! D82 D(10,9,12,13) 163.6379 calculate D2E/DX2 analytically ! ! D83 D(10,9,12,14) -41.408 calculate D2E/DX2 analytically ! ! D84 D(11,9,12,6) 136.9937 calculate D2E/DX2 analytically ! ! D85 D(11,9,12,7) 116.3931 calculate D2E/DX2 analytically ! ! D86 D(11,9,12,13) 22.6437 calculate D2E/DX2 analytically ! ! D87 D(11,9,12,14) 177.5977 calculate D2E/DX2 analytically ! ! D88 D(2,12,14,8) -2.4813 calculate D2E/DX2 analytically ! ! D89 D(2,12,14,15) 102.7381 calculate D2E/DX2 analytically ! ! D90 D(2,12,14,16) -116.3226 calculate D2E/DX2 analytically ! ! D91 D(9,12,14,8) -63.746 calculate D2E/DX2 analytically ! ! D92 D(9,12,14,15) 41.4734 calculate D2E/DX2 analytically ! ! D93 D(9,12,14,16) -177.5873 calculate D2E/DX2 analytically ! ! D94 D(13,12,14,8) 91.2065 calculate D2E/DX2 analytically ! ! D95 D(13,12,14,15) -163.5741 calculate D2E/DX2 analytically ! ! D96 D(13,12,14,16) -22.6349 calculate D2E/DX2 analytically ! ! D97 D(7,14,15,4) 33.0321 calculate D2E/DX2 analytically ! ! D98 D(8,14,15,4) 49.6189 calculate D2E/DX2 analytically ! ! D99 D(12,14,15,4) -81.7528 calculate D2E/DX2 analytically ! ! D100 D(16,14,15,4) 135.178 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975292 2.185396 -0.042190 2 1 0 -0.515555 1.267446 -0.404190 3 1 0 -2.058362 2.185482 -0.163696 4 6 0 -0.282081 3.394029 -0.241682 5 1 0 -0.843225 4.322904 -0.134202 6 6 0 1.110905 3.445976 -0.044127 7 1 0 1.709632 2.612260 -0.406678 8 1 0 1.613911 4.404976 -0.167363 9 6 0 -0.766825 1.844837 1.884611 10 1 0 -1.364389 2.679581 2.246664 11 1 0 -1.270795 0.886487 2.008628 12 6 0 0.625866 1.895925 2.081741 13 1 0 1.186430 0.966668 1.974597 14 6 0 1.319775 3.104215 1.881327 15 1 0 0.861006 4.022295 2.244152 16 1 0 2.402864 3.103113 2.002811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088593 0.000000 3 H 1.089864 1.811320 0.000000 4 C 1.407527 2.145524 2.149847 0.000000 5 H 2.143560 3.084815 2.458862 1.090525 0.000000 6 C 2.437475 2.742446 3.412828 1.407883 2.143768 7 H 2.742970 2.599998 3.799863 2.145998 3.085065 8 H 3.412650 3.799317 4.290892 2.149959 2.458731 9 C 1.967741 2.373843 2.445337 2.675088 3.197227 10 H 2.373704 3.121165 2.556476 2.806010 2.939497 11 H 2.445474 2.556796 2.650781 3.511299 4.072284 12 C 2.675554 2.806721 3.511540 2.909807 3.599842 13 H 3.197777 2.940383 4.072651 3.600069 4.453185 14 C 3.132329 3.459154 4.054381 2.675276 3.197832 15 H 3.460282 4.061752 4.206462 2.807265 2.941315 16 H 4.054155 4.204819 5.043643 3.511596 4.073305 6 7 8 9 10 6 C 0.000000 7 H 1.088577 0.000000 8 H 1.089901 1.811151 0.000000 9 C 3.132019 3.460027 4.053741 0.000000 10 H 3.458636 4.061325 4.204139 1.088560 0.000000 11 H 4.054291 4.206535 5.043435 1.089863 1.811245 12 C 2.675300 2.807119 3.511416 1.407501 2.145328 13 H 3.198111 2.941460 4.073413 2.143474 3.084603 14 C 1.966672 2.372546 2.444509 2.437200 2.741993 15 H 2.372933 3.120139 2.555135 2.742339 2.599090 16 H 2.444722 2.554828 2.650839 3.412354 3.798821 11 12 13 14 15 11 H 0.000000 12 C 2.149799 0.000000 13 H 2.458769 1.090518 0.000000 14 C 3.412562 1.407708 2.143733 0.000000 15 H 3.799124 2.145488 3.084707 1.088568 0.000000 16 H 4.290599 2.149711 2.458639 1.089881 1.811206 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 0.954807 -1.215305 0.254760 2 1 0 0.818497 -1.296401 1.331736 3 1 0 1.319307 -2.140938 -0.190377 4 6 0 1.431394 0.004848 -0.260239 5 1 0 1.823197 0.005986 -1.277948 6 6 0 0.945625 1.222152 0.253897 7 1 0 0.809177 1.303579 1.330814 8 1 0 1.303580 2.149925 -0.192187 9 6 0 -0.945834 -1.221877 -0.254679 10 1 0 -0.808821 -1.301775 -1.331623 11 1 0 -1.304008 -2.150141 0.190111 12 6 0 -1.431481 -0.005268 0.260168 13 1 0 -1.823594 -0.007102 1.277751 14 6 0 -0.954365 1.215308 -0.253831 15 1 0 -0.818972 1.297295 -1.330831 16 1 0 -1.319239 2.140431 0.192101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5144988 4.0713634 2.4593941 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6272504267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: G:\computational labs\module 3\chair\rl_chairtsopt5.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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556982661 A.U. after 1 cycles Convg = 0.4816D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.15D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 2.09D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18659 -10.18657 -10.18655 -10.18654 -10.16942 Alpha occ. eigenvalues -- -10.16937 -0.80654 -0.74810 -0.69944 -0.62954 Alpha occ. eigenvalues -- -0.55620 -0.54154 -0.46974 -0.44891 -0.43223 Alpha occ. eigenvalues -- -0.40020 -0.37180 -0.36421 -0.35740 -0.34736 Alpha occ. eigenvalues -- -0.33450 -0.26419 -0.19344 Alpha virt. eigenvalues -- -0.01129 0.06364 0.10948 0.11178 0.13035 Alpha virt. eigenvalues -- 0.14654 0.15198 0.15429 0.18917 0.19153 Alpha virt. eigenvalues -- 0.19790 0.19918 0.22330 0.30416 0.31670 Alpha virt. eigenvalues -- 0.35227 0.35271 0.50256 0.51135 0.51635 Alpha virt. eigenvalues -- 0.52409 0.57506 0.57627 0.60940 0.62538 Alpha virt. eigenvalues -- 0.63424 0.64895 0.66885 0.74342 0.74742 Alpha virt. eigenvalues -- 0.79546 0.80628 0.81026 0.83903 0.85957 Alpha virt. eigenvalues -- 0.86123 0.87832 0.90605 0.93798 0.94166 Alpha virt. eigenvalues -- 0.94241 0.96054 0.97657 1.04803 1.16467 Alpha virt. eigenvalues -- 1.17985 1.22311 1.24501 1.37530 1.39586 Alpha virt. eigenvalues -- 1.40554 1.52910 1.56375 1.58511 1.71481 Alpha virt. eigenvalues -- 1.73387 1.74579 1.80035 1.80945 1.89194 Alpha virt. eigenvalues -- 1.95330 2.01534 2.04010 2.08510 2.08568 Alpha virt. eigenvalues -- 2.09155 2.24224 2.24528 2.26428 2.27461 Alpha virt. eigenvalues -- 2.28721 2.29576 2.31000 2.47271 2.51642 Alpha virt. eigenvalues -- 2.58641 2.59386 2.76191 2.79148 2.81290 Alpha virt. eigenvalues -- 2.84684 4.14451 4.25287 4.26642 4.42189 Alpha virt. eigenvalues -- 4.42285 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092105 0.375411 0.359556 0.553000 -0.053251 -0.047591 2 H 0.375411 0.575567 -0.041727 -0.033085 0.005616 -0.008052 3 H 0.359556 -0.041727 0.577321 -0.028094 -0.007262 0.005475 4 C 0.553000 -0.033085 -0.028094 4.831901 0.377847 0.552554 5 H -0.053251 0.005616 -0.007262 0.377847 0.616849 -0.053246 6 C -0.047591 -0.008052 0.005475 0.552554 -0.053246 5.092168 7 H -0.008038 0.004803 -0.000121 -0.033044 0.005610 0.375398 8 H 0.005473 -0.000121 -0.000204 -0.028091 -0.007257 0.359558 9 C 0.148531 -0.023399 -0.009367 -0.040081 -0.001129 -0.021659 10 H -0.023419 0.002411 -0.002085 -0.007679 0.001528 -0.000151 11 H -0.009367 -0.002084 -0.000794 0.002172 -0.000048 0.000565 12 C -0.040051 -0.007665 0.002171 -0.055294 -0.000546 -0.040110 13 H -0.001129 0.001526 -0.000048 -0.000547 0.000027 -0.001116 14 C -0.021645 -0.000150 0.000564 -0.040095 -0.001116 0.149126 15 H -0.000151 0.000066 -0.000044 -0.007673 0.001523 -0.023471 16 H 0.000565 -0.000044 -0.000002 0.002177 -0.000048 -0.009424 7 8 9 10 11 12 1 C -0.008038 0.005473 0.148531 -0.023419 -0.009367 -0.040051 2 H 0.004803 -0.000121 -0.023399 0.002411 -0.002084 -0.007665 3 H -0.000121 -0.000204 -0.009367 -0.002085 -0.000794 0.002171 4 C -0.033044 -0.028091 -0.040081 -0.007679 0.002172 -0.055294 5 H 0.005610 -0.007257 -0.001129 0.001528 -0.000048 -0.000546 6 C 0.375398 0.359558 -0.021659 -0.000151 0.000565 -0.040110 7 H 0.575596 -0.041720 -0.000151 0.000066 -0.000044 -0.007664 8 H -0.041720 0.577385 0.000565 -0.000044 -0.000002 0.002177 9 C -0.000151 0.000565 5.092170 0.375417 0.359547 0.553022 10 H 0.000066 -0.000044 0.375417 0.575641 -0.041731 -0.033103 11 H -0.000044 -0.000002 0.359547 -0.041731 0.577354 -0.028092 12 C -0.007664 0.002177 0.553022 -0.033103 -0.028092 4.831857 13 H 0.001522 -0.000048 -0.053261 0.005620 -0.007264 0.377856 14 C -0.023477 -0.009424 -0.047609 -0.008058 0.005478 0.552585 15 H 0.002419 -0.002099 -0.008055 0.004813 -0.000122 -0.033070 16 H -0.002099 -0.000788 0.005478 -0.000121 -0.000204 -0.028108 13 14 15 16 1 C -0.001129 -0.021645 -0.000151 0.000565 2 H 0.001526 -0.000150 0.000066 -0.000044 3 H -0.000048 0.000564 -0.000044 -0.000002 4 C -0.000547 -0.040095 -0.007673 0.002177 5 H 0.000027 -0.001116 0.001523 -0.000048 6 C -0.001116 0.149126 -0.023471 -0.009424 7 H 0.001522 -0.023477 0.002419 -0.002099 8 H -0.000048 -0.009424 -0.002099 -0.000788 9 C -0.053261 -0.047609 -0.008055 0.005478 10 H 0.005620 -0.008058 0.004813 -0.000121 11 H -0.007264 0.005478 -0.000122 -0.000204 12 C 0.377856 0.552585 -0.033070 -0.028108 13 H 0.616898 -0.053263 0.005616 -0.007264 14 C -0.053263 5.092162 0.375407 0.359563 15 H 0.005616 0.375407 0.575631 -0.041710 16 H -0.007264 0.359563 -0.041710 0.577410 Mulliken atomic charges: 1 1 C -0.329998 2 H 0.150927 3 H 0.144662 4 C -0.045968 5 H 0.114904 6 C -0.330025 7 H 0.150943 8 H 0.144641 9 C -0.330021 10 H 0.150895 11 H 0.144637 12 C -0.045965 13 H 0.114876 14 C -0.330047 15 H 0.150920 16 H 0.144619 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034410 4 C 0.068936 6 C -0.034441 9 C -0.034489 12 C 0.068911 14 C -0.034508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126289 2 H -0.029282 3 H -0.001651 4 C -0.199777 5 H 0.009320 6 C 0.126255 7 H -0.029303 8 H -0.001812 9 C 0.126275 10 H -0.029340 11 H -0.001666 12 C -0.199828 13 H 0.009302 14 C 0.126413 15 H -0.029354 16 H -0.001840 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095356 2 H 0.000000 3 H 0.000000 4 C -0.190457 5 H 0.000000 6 C 0.095139 7 H 0.000000 8 H 0.000000 9 C 0.095269 10 H 0.000000 11 H 0.000000 12 C -0.190526 13 H 0.000000 14 C 0.095219 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3987 YY= -35.5126 ZZ= -36.3852 XY= -0.0255 XZ= -1.6722 YZ= -0.0058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2999 YY= 2.5863 ZZ= 1.7136 XY= -0.0255 XZ= -1.6722 YZ= -0.0058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= -0.0089 ZZZ= -0.0001 XYY= 0.0008 XXY= -0.0023 XXZ= -0.0005 XZZ= 0.0006 YZZ= 0.0025 YYZ= 0.0015 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9712 YYYY= -319.8240 ZZZZ= -91.2995 XXXY= -0.1727 XXXZ= -10.2131 YYYX= -0.0391 YYYZ= -0.0329 ZZZX= -1.4196 ZZZY= -0.0058 XXYY= -111.4038 XXZZ= -73.1071 YYZZ= -70.6344 XXYZ= -0.0140 YYXZ= -3.3149 ZZXY= -0.0060 N-N= 2.306272504267D+02 E-N=-1.003388875859D+03 KE= 2.321947608391D+02 Exact polarizability: 72.877 -0.014 75.895 -6.022 -0.021 53.227 Approx polarizability: 136.688 0.053 119.550 -14.536 -0.051 78.974 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 --- -565.6271 -0.0008 0.0004 0.0010 23.2500 27.4434 Low frequencies --- 39.9576 194.6706 268.0014 ****** 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 -- -565.6271 194.6704 267.9669 Red. masses -- 10.4785 2.1444 7.9654 Frc consts -- 1.9752 0.0479 0.3370 IR Inten -- 0.0847 0.8666 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 1 -0.11 0.03 -0.01 -0.17 0.20 0.14 0.14 0.04 0.04 3 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 4 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 6 6 -0.45 0.03 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.13 -0.04 0.04 8 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 9 6 -0.45 0.03 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 10 1 0.11 0.03 0.01 0.17 0.20 -0.14 -0.14 0.04 -0.04 11 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 12 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 14 6 0.45 0.04 0.08 -0.04 0.02 0.15 -0.38 0.00 -0.08 15 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 16 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 4 5 6 A A A Frequencies -- 375.7259 387.7897 439.4364 Red. masses -- 1.9543 4.2980 1.7814 Frc consts -- 0.1626 0.3808 0.2027 IR Inten -- 3.2849 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 2 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 3 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.04 -0.27 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 6 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 7 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 8 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 9 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 10 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 11 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 14 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 15 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.04 0.34 0.08 16 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.04 0.27 7 8 9 A A A Frequencies -- 487.1370 518.5088 780.2434 Red. masses -- 1.5354 2.7519 1.3930 Frc consts -- 0.2147 0.4359 0.4996 IR Inten -- 1.2412 0.0000 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.04 0.06 -0.08 0.00 0.03 0.02 2 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.07 0.03 3 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 6 6 -0.05 -0.06 -0.01 -0.04 -0.06 -0.08 0.00 -0.03 0.02 7 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 8 1 0.00 0.03 0.23 -0.06 0.01 0.04 -0.27 -0.02 -0.16 9 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 10 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 11 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.02 0.16 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 14 6 -0.05 0.06 -0.01 0.04 -0.06 0.08 0.00 -0.03 -0.02 15 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 16 1 0.00 -0.03 0.23 0.06 0.01 -0.04 0.27 -0.01 0.16 10 11 12 A A A Frequencies -- 791.4539 828.5048 882.6661 Red. masses -- 1.7488 1.1729 1.1208 Frc consts -- 0.6454 0.4744 0.5145 IR Inten -- 168.7231 0.0011 30.2511 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 2 1 -0.11 0.04 -0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 3 1 0.33 0.03 0.11 -0.19 0.12 -0.27 -0.40 0.00 -0.22 4 6 -0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 5 1 0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.17 0.00 6 6 0.05 0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 7 1 -0.11 -0.04 -0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 8 1 0.33 -0.02 0.11 0.19 0.12 0.27 0.40 0.01 0.22 9 6 0.05 0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 10 1 -0.11 -0.04 -0.02 0.27 0.21 0.07 0.10 -0.12 0.01 11 1 0.33 -0.02 0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 12 6 -0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 13 1 0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.17 0.00 14 6 0.05 -0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 15 1 -0.11 0.04 -0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 16 1 0.33 0.03 0.11 0.19 -0.12 0.27 -0.40 0.00 -0.22 13 14 15 A A A Frequencies -- 940.5278 988.5472 989.8888 Red. masses -- 1.2568 1.6890 1.1778 Frc consts -- 0.6550 0.9725 0.6800 IR Inten -- 1.1159 0.0001 18.8163 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.02 0.10 0.03 -0.01 0.04 0.03 2 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 3 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.19 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 1 0.00 0.19 0.00 0.32 0.00 0.16 0.43 0.00 0.14 6 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 7 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.24 0.07 0.05 8 1 0.20 -0.19 -0.16 -0.25 -0.15 -0.27 -0.19 -0.07 -0.18 9 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 10 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 11 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.13 14 6 0.01 0.00 -0.07 -0.02 -0.10 -0.03 -0.01 0.04 0.03 15 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.24 -0.07 0.05 16 1 -0.19 -0.19 0.15 0.25 -0.14 0.27 -0.19 0.07 -0.18 16 17 18 A A A Frequencies -- 1002.0967 1036.5719 1053.3515 Red. masses -- 1.0372 1.6543 1.2816 Frc consts -- 0.6137 1.0473 0.8378 IR Inten -- 0.0000 0.2458 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 2 1 -0.24 -0.23 -0.03 -0.08 0.04 0.01 0.19 -0.01 0.02 3 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 0.37 0.25 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 5 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 6 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 7 1 0.24 -0.23 0.03 -0.07 -0.04 0.02 0.19 0.01 0.02 8 1 -0.27 0.16 0.07 -0.34 0.30 0.12 0.38 -0.24 -0.05 9 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.01 10 1 -0.24 0.23 -0.03 -0.07 -0.04 0.01 -0.19 -0.01 -0.02 11 1 0.27 -0.16 -0.07 -0.33 0.30 0.12 -0.38 0.25 0.05 12 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 13 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 14 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 15 1 0.24 0.23 0.03 -0.07 0.04 0.02 -0.19 0.01 -0.02 16 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 -0.38 -0.25 0.05 19 20 21 A A A Frequencies -- 1056.1698 1127.2479 1127.5347 Red. masses -- 1.0493 1.2297 1.2092 Frc consts -- 0.6896 0.9206 0.9058 IR Inten -- 1.4594 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.06 0.01 0.02 -0.03 -0.03 0.04 2 1 -0.41 -0.12 -0.09 -0.30 -0.06 -0.03 0.46 -0.01 0.12 3 1 0.20 0.09 -0.02 -0.35 -0.09 -0.08 -0.05 -0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 5 1 0.00 -0.16 0.00 0.02 -0.03 0.00 0.26 0.00 0.06 6 6 0.01 0.01 0.02 -0.06 0.02 -0.02 -0.02 0.03 0.05 7 1 0.41 -0.12 0.09 0.36 -0.06 0.05 0.41 0.03 0.11 8 1 -0.20 0.09 0.02 0.33 -0.08 0.08 -0.10 0.05 0.00 9 6 0.01 0.01 0.02 0.07 -0.02 0.02 0.02 -0.03 -0.05 10 1 0.41 -0.12 0.09 -0.36 0.06 -0.05 -0.41 -0.03 -0.11 11 1 -0.20 0.09 0.02 -0.34 0.08 -0.09 0.10 -0.05 0.00 12 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 13 1 0.00 -0.16 0.00 -0.02 0.03 0.00 -0.26 0.00 -0.06 14 6 -0.01 0.01 -0.03 -0.06 -0.01 -0.02 0.03 0.03 -0.04 15 1 -0.41 -0.12 -0.09 0.29 0.06 0.03 -0.46 0.01 -0.12 16 1 0.20 0.09 -0.02 0.35 0.09 0.08 0.05 0.03 -0.02 22 23 24 A A A Frequencies -- 1160.8735 1259.6724 1271.5182 Red. masses -- 1.3807 1.4105 1.8629 Frc consts -- 1.0963 1.3187 1.7745 IR Inten -- 0.5157 1.4980 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 1 0.40 0.11 0.06 -0.17 -0.21 0.02 0.20 0.39 -0.03 3 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 4 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 -0.01 0.16 6 6 -0.06 0.06 -0.03 0.00 -0.04 -0.06 0.03 -0.01 -0.08 7 1 0.41 -0.11 0.06 0.18 -0.22 -0.02 0.20 -0.39 -0.02 8 1 0.18 0.06 0.15 0.09 -0.07 -0.03 -0.13 0.08 0.03 9 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 10 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.21 0.39 0.03 11 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 12 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 -0.01 -0.16 14 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 15 1 0.41 0.12 0.06 -0.18 -0.22 0.02 -0.20 -0.39 0.02 16 1 0.18 -0.06 0.15 -0.09 -0.07 0.03 0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1296.8178 1301.5002 1439.3391 Red. masses -- 1.2900 2.0170 1.4097 Frc consts -- 1.2782 2.0130 1.7207 IR Inten -- 0.0010 1.7021 0.5768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 2 1 -0.08 -0.19 0.03 0.09 0.39 -0.05 0.03 -0.17 -0.02 3 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 4 6 0.00 0.06 0.00 -0.08 0.00 0.14 0.00 0.13 0.00 5 1 0.00 0.61 0.00 -0.05 -0.02 0.17 0.00 -0.46 0.00 6 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 7 1 0.09 -0.21 -0.04 0.09 -0.37 -0.05 -0.03 -0.17 0.02 8 1 -0.06 -0.01 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 9 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 10 1 -0.08 0.19 0.03 0.09 -0.39 -0.05 -0.03 -0.17 0.02 11 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 -0.05 0.02 0.17 0.00 -0.46 0.00 14 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 15 1 0.09 0.21 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 16 1 -0.06 0.01 -0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.4491 1549.4385 1550.4285 Red. masses -- 1.2281 1.2596 1.2367 Frc consts -- 1.5688 1.7817 1.7515 IR Inten -- 0.0000 7.3254 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.03 2 1 -0.11 0.26 0.01 0.09 -0.32 -0.05 -0.09 0.31 0.05 3 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.14 -0.32 4 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 5 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 6 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.04 7 1 0.10 0.26 -0.02 0.09 0.32 -0.05 -0.09 -0.32 0.05 8 1 -0.06 0.19 0.30 -0.07 0.15 0.33 0.05 -0.15 -0.33 9 6 0.01 0.00 0.02 0.01 -0.06 -0.03 0.01 -0.06 -0.03 10 1 -0.10 -0.27 0.01 0.09 0.32 -0.05 0.09 0.32 -0.05 11 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 12 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 13 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 14 6 -0.01 0.00 -0.02 0.01 0.06 -0.03 0.01 0.06 -0.04 15 1 0.11 -0.26 -0.02 0.09 -0.32 -0.05 0.09 -0.33 -0.05 16 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.34 31 32 33 A A A Frequencies -- 1555.8050 1609.0514 3127.9491 Red. masses -- 1.6123 2.9303 1.0583 Frc consts -- 2.2993 4.4699 6.1010 IR Inten -- 0.0018 0.0000 0.1637 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 2 1 -0.11 0.34 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.32 3 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.28 -0.14 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.01 0.00 -0.02 6 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.01 0.03 0.02 7 1 0.11 0.33 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.37 8 1 0.01 0.07 0.28 -0.03 0.01 0.22 -0.12 -0.33 0.17 9 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 10 1 0.11 0.34 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.31 11 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.10 0.27 -0.14 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.01 0.00 -0.02 14 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.01 -0.03 0.02 15 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.36 16 1 -0.01 0.07 -0.28 -0.03 -0.01 0.22 -0.12 0.32 0.17 34 35 36 A A A Frequencies -- 3129.0034 3132.1557 3132.7257 Red. masses -- 1.0585 1.0574 1.0601 Frc consts -- 6.1061 6.1116 6.1297 IR Inten -- 25.0861 51.9885 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.00 -0.02 0.02 0.01 -0.03 0.01 2 1 0.05 0.02 -0.33 0.05 0.02 -0.31 0.05 0.02 -0.32 3 1 -0.13 0.34 0.17 -0.10 0.25 0.13 -0.13 0.32 0.16 4 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 5 1 0.08 0.00 -0.20 -0.01 0.00 0.03 0.11 0.00 -0.27 6 6 0.00 0.03 0.01 0.00 -0.03 -0.02 0.00 0.02 0.01 7 1 0.04 -0.01 -0.27 -0.06 0.02 0.38 0.04 -0.01 -0.23 8 1 -0.11 -0.29 0.15 0.12 0.33 -0.17 -0.10 -0.25 0.13 9 6 0.01 0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.03 -0.01 10 1 0.05 -0.02 -0.32 -0.05 0.02 0.32 -0.05 0.02 0.33 11 1 -0.12 -0.33 0.17 0.10 0.26 -0.13 0.13 0.33 -0.17 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 13 1 0.08 0.00 -0.19 0.01 0.00 -0.03 -0.11 0.00 0.28 14 6 0.00 -0.03 0.01 0.01 -0.03 0.02 0.00 0.02 -0.01 15 1 0.04 0.01 -0.26 0.06 0.02 -0.39 -0.04 -0.01 0.24 16 1 -0.11 0.28 0.14 -0.13 0.33 0.17 0.10 -0.26 -0.13 37 38 39 A A A Frequencies -- 3143.8694 3145.1387 3196.4855 Red. masses -- 1.0886 1.0861 1.1149 Frc consts -- 6.3391 6.3300 6.7114 IR Inten -- 21.7842 0.0104 11.1580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 0.03 0.01 -0.19 0.03 0.01 -0.22 -0.05 -0.03 0.34 3 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.11 0.30 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.24 0.00 0.62 -0.22 0.00 0.56 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.03 -0.01 -0.19 0.03 -0.01 -0.22 0.05 -0.03 -0.36 8 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.12 0.32 -0.15 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.03 -0.01 -0.18 -0.03 0.02 0.23 0.05 -0.02 -0.33 11 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.11 0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.59 0.23 0.00 -0.59 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.03 0.01 -0.18 -0.03 -0.02 0.23 -0.05 -0.03 0.35 16 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.12 0.31 0.15 40 41 42 A A A Frequencies -- 3199.8110 3200.6203 3202.8539 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7224 6.7232 6.7212 IR Inten -- 0.0366 0.0854 61.9324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 2 1 0.05 0.03 -0.35 0.04 0.02 -0.34 -0.05 -0.03 0.35 3 1 0.12 -0.31 -0.15 0.11 -0.28 -0.13 -0.11 0.29 0.14 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.05 -0.03 -0.33 -0.05 0.03 0.36 -0.04 0.03 0.33 8 1 0.11 0.29 -0.14 -0.11 -0.30 0.14 -0.10 -0.27 0.13 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.05 0.03 0.34 0.05 -0.02 -0.34 -0.05 0.03 0.37 11 1 -0.11 -0.30 0.14 0.11 0.29 -0.14 -0.11 -0.30 0.14 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.05 0.00 0.14 0.00 0.00 0.01 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.05 -0.03 0.32 -0.05 -0.03 0.37 -0.05 -0.03 0.34 16 1 -0.11 0.28 0.13 -0.12 0.31 0.15 -0.11 0.28 0.13 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 399.76557 443.27687 733.81537 X 0.99990 -0.00276 -0.01410 Y 0.00276 1.00000 -0.00005 Z 0.01410 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21666 0.19539 0.11803 Rotational constants (GHZ): 4.51450 4.07136 2.45939 1 imaginary frequencies ignored. Zero-point vibrational energy 372957.0 (Joules/Mol) 89.13887 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.09 385.54 540.59 557.94 632.25 (Kelvin) 700.88 746.02 1122.59 1138.72 1192.03 1269.96 1353.21 1422.30 1424.23 1441.79 1491.39 1515.54 1519.59 1621.86 1622.27 1670.24 1812.39 1829.43 1865.83 1872.57 2070.89 2118.52 2229.29 2230.72 2238.45 2315.06 4500.42 4501.93 4506.47 4507.29 4523.32 4525.15 4599.02 4603.81 4604.97 4608.19 Zero-point correction= 0.142052 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113168 Sum of electronic and zero-point Energies= -234.414931 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.279 75.239 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.076 17.317 9.743 Vibration 1 0.635 1.847 2.183 Vibration 2 0.673 1.732 1.609 Vibration 3 0.747 1.522 1.056 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.828 Vibration 6 0.843 1.279 0.691 Vibration 7 0.874 1.209 0.613 Q Log10(Q) Ln(Q) Total Bot 0.884360D-52 -52.053371 -119.857316 Total V=0 0.193106D+14 13.285795 30.591674 Vib (Bot) 0.234397D-64 -64.630048 -148.816185 Vib (Bot) 1 0.102633D+01 0.011288 0.025992 Vib (Bot) 2 0.721959D+00 -0.141487 -0.325786 Vib (Bot) 3 0.482650D+00 -0.316368 -0.728464 Vib (Bot) 4 0.463691D+00 -0.333771 -0.768537 Vib (Bot) 5 0.393569D+00 -0.404979 -0.932498 Vib (Bot) 6 0.341218D+00 -0.466969 -1.075235 Vib (Bot) 7 0.311729D+00 -0.506222 -1.165620 Vib (V=0) 0.511821D+01 0.709118 1.632805 Vib (V=0) 1 0.164165D+01 0.215280 0.495700 Vib (V=0) 2 0.137819D+01 0.139310 0.320774 Vib (V=0) 3 0.119495D+01 0.077348 0.178101 Vib (V=0) 4 0.118192D+01 0.072587 0.167137 Vib (V=0) 5 0.113632D+01 0.055499 0.127791 Vib (V=0) 6 0.110533D+01 0.043494 0.100148 Vib (V=0) 7 0.108922D+01 0.037114 0.085458 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129086D+06 5.110880 11.768236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043341 0.000099904 -0.000031801 2 1 -0.000009996 0.000012533 0.000005341 3 1 -0.000004785 0.000012961 0.000001170 4 6 0.000166127 -0.000095825 -0.000016270 5 1 0.000006619 -0.000009277 -0.000000035 6 6 -0.000130743 0.000001196 0.000083025 7 1 -0.000044249 -0.000002755 -0.000064555 8 1 -0.000018124 -0.000006377 -0.000007852 9 6 0.000073410 -0.000037609 0.000114303 10 1 -0.000018574 0.000000768 -0.000006539 11 1 0.000006178 -0.000015192 -0.000013153 12 6 -0.000069197 0.000029328 -0.000032845 13 1 0.000006013 0.000005963 -0.000007132 14 6 -0.000013013 -0.000012205 -0.000047766 15 1 0.000002154 0.000006751 0.000028266 16 1 0.000004839 0.000009837 -0.000004156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166127 RMS 0.000048350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131265 RMS 0.000014789 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 --- -0.01510 0.00175 0.00356 0.00452 0.00550 Eigenvalues --- 0.00699 0.00752 0.00857 0.00977 0.01278 Eigenvalues --- 0.01390 0.01478 0.01506 0.01599 0.01634 Eigenvalues --- 0.02064 0.02148 0.02231 0.03034 0.03049 Eigenvalues --- 0.03404 0.04404 0.04553 0.04796 0.05927 Eigenvalues --- 0.06096 0.06665 0.08850 0.20922 0.20932 Eigenvalues --- 0.22331 0.24534 0.24682 0.25430 0.25701 Eigenvalues --- 0.27437 0.27915 0.29824 0.30996 0.33211 Eigenvalues --- 0.35090 0.35150 Eigenvectors required to have negative eigenvalues: R4 R18 R6 R23 R9 1 -0.32298 0.32288 -0.22709 0.22692 -0.22351 R20 R7 R19 R5 R22 1 0.22348 -0.14600 0.14580 -0.13989 0.13966 Angle between quadratic step and forces= 80.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041115 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 -0.00002 0.00000 -0.00002 -0.00002 2.05713 R2 2.05954 0.00000 0.00000 0.00002 0.00002 2.05956 R3 2.65984 -0.00006 0.00000 0.00000 0.00000 2.65984 R4 3.71849 0.00002 0.00000 -0.00025 -0.00025 3.71824 R5 4.48565 0.00001 0.00000 -0.00019 -0.00019 4.48546 R6 4.62128 0.00002 0.00000 -0.00040 -0.00040 4.62088 R7 4.48591 0.00001 0.00000 -0.00031 -0.00031 4.48560 R8 5.30393 -0.00004 0.00000 0.00074 0.00074 5.30467 R9 4.62102 0.00001 0.00000 -0.00002 -0.00002 4.62100 R10 2.06079 -0.00001 0.00000 -0.00001 -0.00001 2.06078 R11 2.66051 -0.00013 0.00000 -0.00070 -0.00070 2.65981 R12 5.05518 -0.00001 0.00000 0.00077 0.00077 5.05595 R13 5.30259 0.00001 0.00000 0.00208 0.00208 5.30467 R14 5.30496 -0.00003 0.00000 -0.00029 -0.00029 5.30467 R15 2.05711 -0.00001 0.00000 0.00000 0.00000 2.05712 R16 2.05961 0.00000 0.00000 -0.00005 -0.00005 2.05956 R17 5.05559 -0.00002 0.00000 0.00037 0.00037 5.05596 R18 3.71647 0.00000 0.00000 0.00177 0.00177 3.71824 R19 4.48419 0.00001 0.00000 0.00140 0.00140 4.48560 R20 4.61986 0.00000 0.00000 0.00114 0.00114 4.62100 R21 5.30469 -0.00001 0.00000 -0.00001 -0.00001 5.30468 R22 4.48346 0.00002 0.00000 0.00199 0.00199 4.48546 R23 4.61945 -0.00001 0.00000 0.00143 0.00143 4.62088 R24 2.05708 0.00000 0.00000 0.00004 0.00004 2.05712 R25 2.05954 0.00000 0.00000 0.00002 0.00002 2.05956 R26 2.65979 -0.00005 0.00000 0.00002 0.00002 2.65981 R27 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R28 2.66018 0.00000 0.00000 -0.00035 -0.00035 2.65984 R29 2.05710 0.00000 0.00000 0.00003 0.00003 2.05713 R30 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 1.96349 -0.00001 0.00000 -0.00008 -0.00008 1.96341 A2 2.05891 0.00000 0.00000 -0.00007 -0.00007 2.05884 A3 2.17176 0.00000 0.00000 -0.00013 -0.00013 2.17162 A4 1.45254 0.00000 0.00000 -0.00058 -0.00058 1.45196 A5 2.06413 0.00001 0.00000 -0.00024 -0.00024 2.06389 A6 1.51536 0.00000 0.00000 -0.00039 -0.00039 1.51496 A7 1.54425 0.00000 0.00000 0.00056 0.00056 1.54480 A8 2.25811 0.00001 0.00000 0.00055 0.00055 2.25866 A9 0.77006 0.00000 0.00000 0.00007 0.00007 0.77013 A10 1.25392 -0.00001 0.00000 -0.00043 -0.00043 1.25348 A11 2.05332 -0.00001 0.00000 -0.00015 -0.00015 2.05316 A12 2.09334 0.00001 0.00000 0.00022 0.00022 2.09356 A13 1.84130 0.00000 0.00000 -0.00028 -0.00028 1.84102 A14 2.05315 -0.00001 0.00000 -0.00003 -0.00003 2.05312 A15 1.89831 0.00000 0.00000 0.00028 0.00028 1.89860 A16 1.50174 0.00000 0.00000 0.00040 0.00040 1.50214 A17 1.50237 -0.00001 0.00000 -0.00024 -0.00024 1.50213 A18 1.66004 0.00001 0.00000 0.00021 0.00021 1.66025 A19 1.84065 0.00001 0.00000 0.00043 0.00043 1.84108 A20 1.04668 0.00000 0.00000 0.00003 0.00003 1.04671 A21 0.96281 0.00000 0.00000 0.00011 0.00011 0.96292 A22 2.05918 -0.00003 0.00000 -0.00026 -0.00026 2.05892 A23 2.06375 0.00000 0.00000 0.00017 0.00017 2.06392 A24 1.48142 0.00001 0.00000 -0.00007 -0.00007 1.48134 A25 1.80909 0.00001 0.00000 -0.00038 -0.00038 1.80872 A26 2.25905 0.00001 0.00000 -0.00046 -0.00046 2.25860 A27 1.96318 0.00001 0.00000 0.00025 0.00025 1.96343 A28 2.17135 0.00001 0.00000 0.00017 0.00017 2.17153 A29 1.45130 0.00002 0.00000 0.00059 0.00059 1.45189 A30 2.32311 0.00000 0.00000 -0.00012 -0.00012 2.32299 A31 1.51471 0.00000 0.00000 0.00021 0.00021 1.51491 A32 1.54497 0.00000 0.00000 -0.00022 -0.00022 1.54475 A33 0.87023 0.00000 0.00000 -0.00015 -0.00015 0.87007 A34 0.86219 0.00000 0.00000 -0.00013 -0.00013 0.86206 A35 0.77030 0.00000 0.00000 -0.00020 -0.00020 0.77010 A36 1.80872 -0.00002 0.00000 -0.00001 -0.00001 1.80872 A37 0.77010 -0.00001 0.00000 0.00001 0.00001 0.77010 A38 0.87017 -0.00002 0.00000 -0.00010 -0.00010 0.87007 A39 2.17160 -0.00001 0.00000 -0.00007 -0.00007 2.17153 A40 1.51555 0.00000 0.00000 -0.00064 -0.00064 1.51491 A41 0.86221 -0.00001 0.00000 -0.00015 -0.00015 0.86206 A42 1.45236 -0.00001 0.00000 -0.00047 -0.00047 1.45189 A43 1.54437 0.00000 0.00000 0.00038 0.00038 1.54475 A44 2.25863 -0.00002 0.00000 -0.00004 -0.00004 2.25859 A45 2.32331 -0.00001 0.00000 -0.00032 -0.00032 2.32299 A46 1.48168 -0.00001 0.00000 -0.00034 -0.00034 1.48134 A47 1.96342 -0.00001 0.00000 0.00001 0.00001 1.96343 A48 2.05868 0.00001 0.00000 0.00024 0.00024 2.05892 A49 2.06409 0.00001 0.00000 -0.00017 -0.00017 2.06392 A50 1.04681 -0.00002 0.00000 -0.00010 -0.00010 1.04671 A51 0.96307 -0.00003 0.00000 -0.00015 -0.00015 0.96292 A52 1.50196 0.00000 0.00000 0.00017 0.00017 1.50213 A53 1.84062 -0.00001 0.00000 0.00040 0.00040 1.84102 A54 1.66005 -0.00001 0.00000 0.00020 0.00020 1.66025 A55 1.89911 0.00000 0.00000 -0.00051 -0.00051 1.89860 A56 1.84120 -0.00001 0.00000 -0.00012 -0.00012 1.84108 A57 1.50264 0.00000 0.00000 -0.00049 -0.00049 1.50215 A58 2.05323 0.00000 0.00000 -0.00011 -0.00011 2.05312 A59 2.09320 0.00000 0.00000 0.00036 0.00036 2.09356 A60 2.05334 0.00000 0.00000 -0.00018 -0.00018 2.05316 A61 0.77037 0.00000 0.00000 -0.00024 -0.00024 0.77013 A62 2.17191 0.00000 0.00000 -0.00028 -0.00028 2.17162 A63 1.51475 0.00001 0.00000 0.00021 0.00021 1.51496 A64 2.25928 -0.00001 0.00000 -0.00062 -0.00062 2.25866 A65 1.45178 0.00000 0.00000 0.00017 0.00017 1.45196 A66 1.54517 0.00000 0.00000 -0.00037 -0.00037 1.54481 A67 2.05863 0.00001 0.00000 0.00021 0.00021 2.05884 A68 2.06363 0.00001 0.00000 0.00026 0.00026 2.06389 A69 1.96332 -0.00001 0.00000 0.00010 0.00010 1.96341 A70 1.25320 -0.00002 0.00000 0.00028 0.00028 1.25348 D1 -2.35838 0.00001 0.00000 -0.00035 -0.00035 -2.35873 D2 1.42623 0.00001 0.00000 0.00030 0.00030 1.42653 D3 -0.57474 -0.00001 0.00000 -0.00102 -0.00102 -0.57576 D4 -0.86581 0.00001 0.00000 0.00002 0.00002 -0.86579 D5 2.85619 -0.00001 0.00000 -0.00063 -0.00063 2.85557 D6 -0.72251 -0.00001 0.00000 -0.00054 -0.00054 -0.72305 D7 -1.79100 -0.00002 0.00000 -0.00110 -0.00110 -1.79210 D8 0.39482 0.00000 0.00000 0.00000 0.00000 0.39482 D9 3.09931 0.00001 0.00000 0.00009 0.00008 3.09940 D10 2.03082 -0.00001 0.00000 -0.00048 -0.00048 2.03034 D11 -1.59005 -0.00001 0.00000 -0.00114 -0.00114 -1.59120 D12 1.11443 0.00000 0.00000 -0.00106 -0.00106 1.11338 D13 0.04594 -0.00002 0.00000 -0.00162 -0.00162 0.04432 D14 -1.19276 0.00002 0.00000 0.00002 0.00002 -1.19274 D15 -1.65386 0.00001 0.00000 0.00000 0.00000 -1.65387 D16 3.09373 0.00001 0.00000 0.00071 0.00071 3.09444 D17 -1.13668 0.00001 0.00000 0.00060 0.00060 -1.13608 D18 0.72313 0.00001 0.00000 -0.00014 -0.00014 0.72298 D19 -3.09945 -0.00001 0.00000 0.00018 0.00018 -3.09927 D20 -0.70937 0.00000 0.00000 0.00006 0.00006 -0.70931 D21 -1.13759 0.00000 0.00000 -0.00010 -0.00010 -1.13769 D22 -1.11294 0.00000 0.00000 -0.00042 -0.00042 -1.11336 D23 -2.85553 0.00002 0.00000 -0.00009 -0.00009 -2.85562 D24 -0.39492 -0.00001 0.00000 0.00023 0.00023 -0.39468 D25 1.99515 0.00000 0.00000 0.00012 0.00011 1.99527 D26 1.56694 0.00000 0.00000 -0.00004 -0.00004 1.56690 D27 1.59159 0.00000 0.00000 -0.00037 -0.00037 1.59122 D28 1.43284 0.00002 0.00000 -0.00054 -0.00054 1.43230 D29 -2.38973 0.00000 0.00000 -0.00022 -0.00022 -2.38995 D30 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D31 -0.42787 0.00000 0.00000 -0.00050 -0.00050 -0.42837 D32 -0.40322 0.00000 0.00000 -0.00082 -0.00082 -0.40405 D33 1.79280 0.00002 0.00000 -0.00079 -0.00079 1.79201 D34 -2.02977 0.00000 0.00000 -0.00047 -0.00047 -2.03024 D35 0.36030 0.00000 0.00000 -0.00059 -0.00059 0.35971 D36 -0.06792 0.00000 0.00000 -0.00074 -0.00074 -0.06866 D37 -0.04327 0.00000 0.00000 -0.00107 -0.00107 -0.04433 D38 2.46435 0.00000 0.00000 -0.00041 -0.00041 2.46395 D39 1.43332 0.00000 0.00000 -0.00053 -0.00053 1.43278 D40 1.98783 0.00001 0.00000 0.00127 0.00127 1.98911 D41 -2.12094 0.00000 0.00000 0.00049 0.00049 -2.12046 D42 -1.69854 -0.00001 0.00000 -0.00025 -0.00025 -1.69879 D43 -2.72957 -0.00001 0.00000 -0.00038 -0.00038 -2.72995 D44 -2.17506 0.00000 0.00000 0.00143 0.00143 -2.17363 D45 -0.00065 -0.00001 0.00000 0.00065 0.00065 0.00000 D46 -2.53162 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Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 5 minutes 29.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 10 12:40:13 2013.