Entering Link 1 = C:\G09W\l1.exe PID= 3260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Module_3\22c_chair_RCE.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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 RCE --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.84006 0.3133 1.4595 C -0.3459 -0.41789 1.30852 H 1.69109 -0.13787 1.92543 H 0.89453 1.32274 1.10885 C -1.46051 0.17302 0.69828 H -0.40037 -1.42733 1.65917 H -2.36602 -0.38526 0.58301 H -1.40604 1.18246 0.34763 C -0.79633 -0.40275 -1.31848 C 0.37526 0.35426 -1.18345 H -1.68954 0.05531 -1.68897 H -0.79766 -1.4388 -1.0511 C 1.54511 -0.24567 -0.69822 H 0.37659 1.39032 -1.45083 H 2.43965 0.33233 -0.59511 H 1.54379 -1.28172 -0.43083 The following ModRedundant input section has been read: B 5 9 2.2000 B B 1 13 2.2000 B Iteration 1 RMS(Cart)= 0.00270915 RMS(Int)= 0.01558230 Iteration 2 RMS(Cart)= 0.00055918 RMS(Int)= 0.01548808 Iteration 3 RMS(Cart)= 0.00011506 RMS(Int)= 0.01548044 Iteration 4 RMS(Cart)= 0.00002346 RMS(Int)= 0.01547937 Iteration 5 RMS(Cart)= 0.00000477 RMS(Int)= 0.01547917 Iteration 6 RMS(Cart)= 0.00000097 RMS(Int)= 0.01547913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4049 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0755 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0723 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.671 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.311 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.5867 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.5566 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.4026 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.07 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6638 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.7029 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.6087 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.75 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7057 calculate D2E/DX2 analytically ! ! R15 R(3,13) 2.6128 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.5381 calculate D2E/DX2 analytically ! ! R17 R(4,13) 2.4646 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.0699 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0702 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.2002 calculate D2E/DX2 analytically ! ! R21 R(5,10) 2.6336 calculate D2E/DX2 analytically ! ! R22 R(5,11) 2.402 calculate D2E/DX2 analytically ! ! R23 R(5,12) 2.4699 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.4667 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.3797 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.4891 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.4026 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0699 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.0703 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.4035 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.07 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.0752 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9077 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2333 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 116.7178 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.8455 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 125.4768 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 81.9771 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 80.9156 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 72.9791 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 110.0052 calculate D2E/DX2 analytically ! ! A10 A(10,1,15) 48.3053 calculate D2E/DX2 analytically ! ! A11 A(10,1,16) 48.6092 calculate D2E/DX2 analytically ! ! A12 A(15,1,16) 42.3737 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 119.9337 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 120.0821 calculate D2E/DX2 analytically ! ! A15 A(1,2,9) 103.8752 calculate D2E/DX2 analytically ! ! A16 A(1,2,12) 116.2069 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 119.9833 calculate D2E/DX2 analytically ! ! A18 A(5,2,13) 101.8546 calculate D2E/DX2 analytically ! ! A19 A(5,2,16) 114.5024 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 108.6838 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 125.8704 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 85.3391 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.4688 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.7894 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 53.3092 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 59.3982 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 47.6666 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 46.9424 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 59.327 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 54.4764 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 119.9908 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 120.0009 calculate D2E/DX2 analytically ! ! A33 A(2,5,11) 119.0859 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 120.0083 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 123.3663 calculate D2E/DX2 analytically ! ! A36 A(7,5,11) 77.7304 calculate D2E/DX2 analytically ! ! A37 A(7,5,12) 79.1076 calculate D2E/DX2 analytically ! ! A38 A(8,5,11) 74.0789 calculate D2E/DX2 analytically ! ! A39 A(8,5,12) 111.7333 calculate D2E/DX2 analytically ! ! A40 A(10,5,11) 50.2308 calculate D2E/DX2 analytically ! ! A41 A(10,5,12) 49.6545 calculate D2E/DX2 analytically ! ! A42 A(11,5,12) 44.6937 calculate D2E/DX2 analytically ! ! A43 A(2,9,7) 49.3069 calculate D2E/DX2 analytically ! ! A44 A(2,9,8) 50.0228 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 119.0988 calculate D2E/DX2 analytically ! ! A46 A(7,9,8) 44.9239 calculate D2E/DX2 analytically ! ! A47 A(7,9,10) 116.8774 calculate D2E/DX2 analytically ! ! A48 A(7,9,11) 74.5401 calculate D2E/DX2 analytically ! ! A49 A(7,9,12) 79.2665 calculate D2E/DX2 analytically ! ! A50 A(8,9,11) 75.172 calculate D2E/DX2 analytically ! ! A51 A(8,9,12) 118.0399 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 119.9946 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 120.0036 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 120.0018 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 54.5356 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 61.8038 calculate D2E/DX2 analytically ! ! A57 A(1,10,9) 103.6086 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 105.2095 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 48.4142 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 48.6596 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 120.5544 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 61.8871 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 57.8992 calculate D2E/DX2 analytically ! ! A64 A(4,10,9) 117.9439 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 81.6787 calculate D2E/DX2 analytically ! ! A66 A(5,10,13) 107.3833 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 104.2728 calculate D2E/DX2 analytically ! ! A68 A(8,10,13) 121.375 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 80.3777 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 119.9812 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 119.9822 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 120.0358 calculate D2E/DX2 analytically ! ! A73 A(2,13,3) 47.2644 calculate D2E/DX2 analytically ! ! A74 A(2,13,4) 48.4214 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 122.9259 calculate D2E/DX2 analytically ! ! A76 A(3,13,4) 42.8197 calculate D2E/DX2 analytically ! ! A77 A(3,13,10) 112.6869 calculate D2E/DX2 analytically ! ! A78 A(3,13,15) 80.6599 calculate D2E/DX2 analytically ! ! A79 A(3,13,16) 78.1179 calculate D2E/DX2 analytically ! ! A80 A(4,13,15) 78.9762 calculate D2E/DX2 analytically ! ! A81 A(4,13,16) 116.1667 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 119.9829 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 120.224 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 119.7796 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.5147 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.8204 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,9) -122.4499 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,12) -101.2165 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 0.8565 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -179.4787 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,9) 58.8919 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,12) 80.1252 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,5) -84.2123 calculate D2E/DX2 analytically ! ! D10 D(15,1,2,6) 95.4526 calculate D2E/DX2 analytically ! ! D11 D(15,1,2,9) -26.1769 calculate D2E/DX2 analytically ! ! D12 D(15,1,2,12) -4.9436 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) 145.504 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) 172.4138 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,9) 115.6239 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) -117.6031 calculate D2E/DX2 analytically ! ! D17 D(15,1,10,5) 175.6914 calculate D2E/DX2 analytically ! ! D18 D(15,1,10,8) -157.3988 calculate D2E/DX2 analytically ! ! D19 D(15,1,10,9) 145.8114 calculate D2E/DX2 analytically ! ! D20 D(15,1,10,14) -87.4157 calculate D2E/DX2 analytically ! ! D21 D(16,1,10,5) 117.9466 calculate D2E/DX2 analytically ! ! D22 D(16,1,10,8) 144.8564 calculate D2E/DX2 analytically ! ! D23 D(16,1,10,9) 88.0665 calculate D2E/DX2 analytically ! ! D24 D(16,1,10,14) -145.1605 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) 179.5585 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) -0.3832 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,11) 87.2505 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) -0.1067 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) 179.9515 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,11) -92.4147 calculate D2E/DX2 analytically ! ! D31 D(13,2,5,7) 120.8428 calculate D2E/DX2 analytically ! ! D32 D(13,2,5,8) -59.099 calculate D2E/DX2 analytically ! ! D33 D(13,2,5,11) 28.5347 calculate D2E/DX2 analytically ! ! D34 D(16,2,5,7) 100.9574 calculate D2E/DX2 analytically ! ! D35 D(16,2,5,8) -78.9843 calculate D2E/DX2 analytically ! ! D36 D(16,2,5,11) 8.6494 calculate D2E/DX2 analytically ! ! D37 D(1,2,9,7) -146.6454 calculate D2E/DX2 analytically ! ! D38 D(1,2,9,8) -86.4899 calculate D2E/DX2 analytically ! ! D39 D(1,2,9,11) -118.4038 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,7) 84.4105 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,8) 144.5661 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) 112.6522 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,7) -174.824 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,8) -114.6684 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) -146.5823 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,7) 158.824 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,8) -141.0204 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) -172.9343 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) -140.0801 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) 139.4513 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) 178.3843 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) -177.4831 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) 102.0483 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) 140.9813 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) -100.456 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) 179.0754 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) -141.9916 calculate D2E/DX2 analytically ! ! D58 D(5,2,13,3) 147.0369 calculate D2E/DX2 analytically ! ! D59 D(5,2,13,4) 88.0558 calculate D2E/DX2 analytically ! ! D60 D(5,2,13,15) 116.5283 calculate D2E/DX2 analytically ! ! D61 D(6,2,13,3) -84.9524 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,4) -143.9335 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,15) -115.461 calculate D2E/DX2 analytically ! ! D64 D(9,2,13,3) 175.8223 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,4) 116.8412 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,15) 145.3136 calculate D2E/DX2 analytically ! ! D67 D(12,2,13,3) -156.9006 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,4) 144.1183 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,15) 172.5908 calculate D2E/DX2 analytically ! ! D70 D(13,2,16,1) 54.5996 calculate D2E/DX2 analytically ! ! D71 D(1,4,10,13) -57.8251 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) -146.2024 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) -172.6671 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,13) -116.5185 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) 115.1039 calculate D2E/DX2 analytically ! ! D76 D(11,5,10,1) -174.6661 calculate D2E/DX2 analytically ! ! D77 D(11,5,10,4) 158.8692 calculate D2E/DX2 analytically ! ! D78 D(11,5,10,13) -144.9821 calculate D2E/DX2 analytically ! ! D79 D(11,5,10,14) 86.6403 calculate D2E/DX2 analytically ! ! D80 D(12,5,10,1) -115.1001 calculate D2E/DX2 analytically ! ! D81 D(12,5,10,4) -141.5648 calculate D2E/DX2 analytically ! ! D82 D(12,5,10,13) -85.4161 calculate D2E/DX2 analytically ! ! D83 D(12,5,10,14) 146.2063 calculate D2E/DX2 analytically ! ! D84 D(9,5,12,2) 119.6712 calculate D2E/DX2 analytically ! ! D85 D(5,8,9,10) -119.0558 calculate D2E/DX2 analytically ! ! D86 D(7,9,10,1) 29.7273 calculate D2E/DX2 analytically ! ! D87 D(7,9,10,4) 9.6137 calculate D2E/DX2 analytically ! ! D88 D(7,9,10,13) 92.5627 calculate D2E/DX2 analytically ! ! D89 D(7,9,10,14) -87.0996 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,1) 116.7177 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,4) 96.6041 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) 179.5531 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) -0.1092 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,1) -63.228 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,4) -83.3416 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) -0.3926 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) 179.9451 calculate D2E/DX2 analytically ! ! D98 D(5,10,13,3) -27.2977 calculate D2E/DX2 analytically ! ! D99 D(5,10,13,15) -119.4816 calculate D2E/DX2 analytically ! ! D100 D(5,10,13,16) 61.8581 calculate D2E/DX2 analytically ! ! D101 D(8,10,13,3) -5.9136 calculate D2E/DX2 analytically ! ! D102 D(8,10,13,15) -98.0975 calculate D2E/DX2 analytically ! ! D103 D(8,10,13,16) 83.2422 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,3) -88.3124 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) 179.5037 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) 0.8433 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,3) 91.3497 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) -0.8342 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) -179.4945 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845078 0.311306 1.447123 2 6 0 -0.346532 -0.419391 1.305886 3 1 0 1.698378 -0.140733 1.920611 4 1 0 0.900350 1.325655 1.103799 5 6 0 -1.462873 0.173039 0.697643 6 1 0 -0.401566 -1.428688 1.656873 7 1 0 -2.368546 -0.384913 0.583250 8 1 0 -1.408387 1.182721 0.347202 9 6 0 -0.798605 -0.402974 -1.319207 10 6 0 0.373204 0.355365 -1.181524 11 1 0 -1.691418 0.054846 -1.690554 12 1 0 -0.799893 -1.439363 -1.051985 13 6 0 1.541744 -0.243202 -0.685504 14 1 0 0.374342 1.391237 -1.449606 15 1 0 2.442186 0.336072 -0.587457 16 1 0 1.546239 -1.284525 -0.423153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404921 0.000000 3 H 1.075477 2.153415 0.000000 4 H 1.072301 2.154238 1.858581 0.000000 5 C 2.430530 1.402551 3.404058 2.660509 0.000000 6 H 2.150743 1.070000 2.477529 3.096333 2.147562 7 H 3.399762 2.147541 4.288126 3.725949 1.069879 8 H 2.654674 2.147877 3.725471 2.433749 1.070157 9 C 3.296130 2.663785 4.098794 3.427180 2.200165 10 C 2.671028 2.702864 3.409609 2.538118 2.633570 11 H 4.042846 3.318474 4.956761 4.017540 2.402018 12 H 3.466456 2.608723 4.094402 3.896608 2.469935 13 C 2.311043 2.749957 2.612827 2.464610 3.333778 14 H 3.127120 3.375022 3.931712 2.607846 3.077344 15 H 2.586674 3.454333 2.659134 2.493367 4.114310 16 H 2.556606 2.705663 2.612400 3.092215 3.526391 6 7 8 9 10 6 H 0.000000 7 H 2.472072 0.000000 8 H 3.090046 1.853403 0.000000 9 C 3.172819 2.466654 2.379744 0.000000 10 C 3.440873 3.343596 2.489093 1.402559 0.000000 11 H 3.881991 2.412898 2.346201 1.069866 2.147577 12 H 2.738009 2.499306 3.033696 1.070285 2.148019 13 C 3.266277 4.113416 3.435551 2.429885 1.403497 14 H 4.266641 3.848461 2.539709 2.147557 1.070000 15 H 4.029680 5.003350 4.051828 3.403582 2.152667 16 H 2.853285 4.140977 3.925629 2.660515 2.154154 11 12 13 14 15 11 H 0.000000 12 H 1.853442 0.000000 13 C 3.398867 2.654878 0.000000 14 H 2.472117 3.090182 2.148969 0.000000 15 H 4.287493 3.725457 1.075159 2.476419 0.000000 16 H 3.725942 2.433874 1.073873 3.096232 1.859046 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 -0.808340 1.425460 -0.278732 2 6 0 -1.287149 0.279821 0.378576 3 1 0 -0.804074 2.373075 0.229852 4 1 0 -0.466968 1.362798 -1.293310 5 6 0 -1.302445 -0.954299 -0.287654 6 1 0 -1.634981 0.346780 1.388244 7 1 0 -1.660279 -1.828675 0.214405 8 1 0 -0.955352 -1.021441 -1.297731 9 6 0 0.769439 -1.411094 0.294891 10 6 0 1.241959 -0.282758 -0.391223 11 1 0 0.656974 -2.342036 -0.220192 12 1 0 0.520563 -1.340620 1.333450 13 6 0 1.380490 0.940672 0.282447 14 1 0 1.491501 -0.353818 -1.429289 15 1 0 1.750263 1.803668 -0.241454 16 1 0 1.138631 1.013457 1.326195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4394645 3.8822486 2.4439777 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2570166812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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=4687320. SCF Done: E(RHF) = -231.576142262 A.U. after 13 cycles Convg = 0.8793D-08 -V/T = 2.0025 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.46D-02 1.43D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.77D-03 2.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.84D-05 1.47D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.85D-07 8.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.55D-09 4.50D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 8.14D-12 4.06D-07. Inverted reduced A of dimension 228 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17359 -11.17208 -11.17094 -11.16889 -11.15928 Alpha occ. eigenvalues -- -11.15674 -1.09095 -1.02650 -0.94138 -0.86806 Alpha occ. eigenvalues -- -0.75884 -0.75803 -0.65584 -0.63622 -0.61078 Alpha occ. eigenvalues -- -0.57237 -0.53718 -0.51239 -0.51065 -0.50753 Alpha occ. eigenvalues -- -0.47659 -0.29534 -0.27216 Alpha virt. eigenvalues -- 0.13066 0.19063 0.26174 0.27651 0.28313 Alpha virt. eigenvalues -- 0.30028 0.32688 0.33518 0.36835 0.37624 Alpha virt. eigenvalues -- 0.38788 0.39367 0.42164 0.52071 0.54966 Alpha virt. eigenvalues -- 0.56062 0.59768 0.89775 0.90367 0.91079 Alpha virt. eigenvalues -- 0.94504 0.97152 1.00807 1.03727 1.04761 Alpha virt. eigenvalues -- 1.04992 1.08262 1.09865 1.14802 1.17451 Alpha virt. eigenvalues -- 1.21964 1.27618 1.30878 1.32706 1.35109 Alpha virt. eigenvalues -- 1.35626 1.37712 1.40874 1.42155 1.42877 Alpha virt. eigenvalues -- 1.48484 1.58876 1.60524 1.65869 1.72641 Alpha virt. eigenvalues -- 1.75385 1.81428 2.13876 2.15874 2.23703 Alpha virt. eigenvalues -- 2.74467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.322700 0.466843 0.390423 0.401644 -0.105119 -0.032941 2 C 0.466843 5.311977 -0.047149 -0.050904 0.433230 0.405298 3 H 0.390423 -0.047149 0.458252 -0.019029 0.002722 -0.001026 4 H 0.401644 -0.050904 -0.019029 0.456800 0.001390 0.001572 5 C -0.105119 0.433230 0.002722 0.001390 5.370046 -0.035378 6 H -0.032941 0.405298 -0.001026 0.001572 -0.035378 0.443277 7 H 0.002735 -0.047065 -0.000050 0.000026 0.390345 -0.000913 8 H 0.001509 -0.049879 0.000026 0.001483 0.401079 0.001602 9 C -0.015509 -0.050958 0.000048 0.000409 0.064550 0.000100 10 C -0.046244 -0.071336 0.000480 -0.005161 -0.053429 0.000414 11 H 0.000097 0.000757 0.000000 -0.000004 -0.009315 -0.000006 12 H 0.000481 -0.003278 0.000000 0.000016 -0.011863 0.000449 13 C 0.045322 -0.037263 -0.002477 -0.011205 -0.013798 0.000213 14 H 0.000069 0.000593 -0.000002 0.000445 -0.000089 0.000005 15 H -0.003632 0.000443 -0.000328 -0.000225 0.000047 -0.000003 16 H -0.007203 -0.002176 -0.000191 0.000563 0.000326 0.000282 7 8 9 10 11 12 1 C 0.002735 0.001509 -0.015509 -0.046244 0.000097 0.000481 2 C -0.047065 -0.049879 -0.050958 -0.071336 0.000757 -0.003278 3 H -0.000050 0.000026 0.000048 0.000480 0.000000 0.000000 4 H 0.000026 0.001483 0.000409 -0.005161 -0.000004 0.000016 5 C 0.390345 0.401079 0.064550 -0.053429 -0.009315 -0.011863 6 H -0.000913 0.001602 0.000100 0.000414 -0.000006 0.000449 7 H 0.453722 -0.018301 -0.006608 0.000835 -0.000908 -0.000334 8 H -0.018301 0.454034 -0.016869 -0.005932 -0.000599 0.000944 9 C -0.006608 -0.016869 5.367622 0.435510 0.391231 0.399412 10 C 0.000835 -0.005932 0.435510 5.333559 -0.048177 -0.049741 11 H -0.000908 -0.000599 0.391231 -0.048177 0.456406 -0.017936 12 H -0.000334 0.000944 0.399412 -0.049741 -0.017936 0.448916 13 C 0.000053 0.000469 -0.104749 0.466721 0.002752 0.001289 14 H -0.000002 0.000697 -0.035484 0.404600 -0.000882 0.001610 15 H 0.000000 -0.000003 0.002734 -0.048187 -0.000051 0.000024 16 H 0.000000 0.000015 0.001177 -0.050386 0.000024 0.001543 13 14 15 16 1 C 0.045322 0.000069 -0.003632 -0.007203 2 C -0.037263 0.000593 0.000443 -0.002176 3 H -0.002477 -0.000002 -0.000328 -0.000191 4 H -0.011205 0.000445 -0.000225 0.000563 5 C -0.013798 -0.000089 0.000047 0.000326 6 H 0.000213 0.000005 -0.000003 0.000282 7 H 0.000053 -0.000002 0.000000 0.000000 8 H 0.000469 0.000697 -0.000003 0.000015 9 C -0.104749 -0.035484 0.002734 0.001177 10 C 0.466721 0.404600 -0.048187 -0.050386 11 H 0.002752 -0.000882 -0.000051 0.000024 12 H 0.001289 0.001610 0.000024 0.001543 13 C 5.313090 -0.033488 0.390589 0.398995 14 H -0.033488 0.443862 -0.000985 0.001588 15 H 0.390589 -0.000985 0.459432 -0.018805 16 H 0.398995 0.001588 -0.018805 0.451757 Mulliken atomic charges: 1 1 C -0.421175 2 C -0.259134 3 H 0.218301 4 H 0.222181 5 C -0.434745 6 H 0.217056 7 H 0.226464 8 H 0.229724 9 C -0.432616 10 C -0.263527 11 H 0.226610 12 H 0.228467 13 C -0.416510 14 H 0.217465 15 H 0.218950 16 H 0.222489 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019307 2 C -0.042078 5 C 0.021443 9 C 0.022461 10 C -0.046062 13 C 0.024928 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.844505 2 C -0.515057 3 H 0.518470 4 H 0.326997 5 C -0.806916 6 H 0.486845 7 H 0.506067 8 H 0.319738 9 C -0.812721 10 C -0.489830 11 H 0.486680 12 H 0.341139 13 C -0.845572 14 H 0.469106 15 H 0.510956 16 H 0.348605 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000962 2 C -0.028213 3 H 0.000000 4 H 0.000000 5 C 0.018889 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.015098 10 C -0.020724 11 H 0.000000 12 H 0.000000 13 C 0.013989 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 577.6723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0047 Y= -0.1228 Z= 0.0277 Tot= 0.1259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0179 YY= -36.2267 ZZ= -36.0755 XY= 2.5291 XZ= -2.4937 YZ= 0.5906 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5779 YY= 3.2133 ZZ= 3.3645 XY= 2.5291 XZ= -2.4937 YZ= 0.5906 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3737 YYY= -0.0759 ZZZ= 0.2552 XYY= -0.4354 XXY= 0.5884 XXZ= 0.9888 XZZ= 0.4791 YZZ= -0.1074 YYZ= 0.0459 XYZ= -0.0905 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.5339 YYYY= -309.8355 ZZZZ= -93.0415 XXXY= 12.6664 XXXZ= -13.0305 YYYX= 9.6128 YYYZ= 4.1480 ZZZX= -5.3419 ZZZY= 1.2618 XXYY= -118.6480 XXZZ= -76.6269 YYZZ= -70.4921 XXYZ= 0.1563 YYXZ= -5.8846 ZZXY= 0.9586 N-N= 2.292570166812D+02 E-N=-9.966058173945D+02 KE= 2.310041709668D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.805 3.054 78.352 1.835 -0.326 49.948 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 -0.020874424 -0.041859291 -0.026986593 2 6 -0.000568997 0.052433114 0.042075102 3 1 -0.001557382 0.006891026 0.003485437 4 1 -0.000941110 0.001510991 0.015444085 5 6 0.034114943 -0.035596609 -0.025584110 6 1 0.000296445 -0.002443526 -0.000049512 7 1 -0.006904373 0.006469460 0.007735443 8 1 -0.010125761 0.004330382 0.016057610 9 6 0.008593273 0.036813177 0.040107507 10 6 0.029878929 -0.051970576 -0.044815537 11 1 0.000089207 -0.006851697 -0.012828621 12 1 0.000175328 -0.002785027 -0.014327324 13 6 -0.039620318 0.035599157 0.013892045 14 1 -0.000083208 0.002595037 0.000186509 15 1 0.001657748 -0.006441842 -0.004429917 16 1 0.005869699 0.001306224 -0.009962124 ------------------------------------------------------------------- Cartesian Forces: Max 0.052433114 RMS 0.022201899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022485195 RMS 0.003907416 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 --- -0.02419 0.00296 0.00502 0.00620 0.00727 Eigenvalues --- 0.00859 0.00898 0.00997 0.01030 0.01126 Eigenvalues --- 0.01145 0.01179 0.01217 0.01253 0.01264 Eigenvalues --- 0.01496 0.01620 0.01810 0.01962 0.02227 Eigenvalues --- 0.03196 0.03379 0.03710 0.04511 0.05933 Eigenvalues --- 0.06092 0.06724 0.08235 0.17053 0.22627 Eigenvalues --- 0.24150 0.26358 0.27165 0.27961 0.28389 Eigenvalues --- 0.29382 0.31273 0.31761 0.32441 0.33242 Eigenvalues --- 0.40425 0.40470 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R24 R6 1 0.30983 -0.28535 -0.18960 0.18747 -0.18650 R22 R23 D92 D93 R7 1 0.16934 0.14567 -0.14157 -0.14034 -0.13847 RFO step: Lambda0=1.847783443D-03 Lambda=-3.06774760D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.01194857 RMS(Int)= 0.00055084 Iteration 2 RMS(Cart)= 0.00027378 RMS(Int)= 0.00046965 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00046965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65492 -0.02217 0.00000 -0.02741 -0.02668 2.62824 R2 2.03236 -0.00451 0.00000 -0.00375 -0.00370 2.02865 R3 2.02635 -0.00162 0.00000 -0.00243 -0.00211 2.02425 R4 5.04751 -0.00321 0.00000 0.00552 0.00484 5.05235 R5 4.36724 -0.00026 0.00000 -0.10311 -0.10200 4.26524 R6 4.88810 0.00266 0.00000 -0.03692 -0.03724 4.85086 R7 4.83129 -0.00246 0.00000 -0.05516 -0.05471 4.77657 R8 2.65044 -0.01217 0.00000 -0.03571 -0.03564 2.61479 R9 2.02201 0.00227 0.00000 0.00427 0.00427 2.02628 R10 5.03382 -0.00157 0.00000 0.03713 0.03699 5.07082 R11 5.10767 0.00434 0.00000 0.07415 0.07325 5.18092 R12 4.92977 0.00399 0.00000 0.06678 0.06631 4.99609 R13 5.19667 -0.00564 0.00000 -0.02044 -0.02088 5.17578 R14 5.11296 0.00046 0.00000 0.03682 0.03633 5.14929 R15 4.93753 0.00259 0.00000 -0.03955 -0.03959 4.89794 R16 4.79635 0.00339 0.00000 0.07736 0.07686 4.87321 R17 4.65744 -0.00172 0.00000 -0.03507 -0.03475 4.62269 R18 2.02178 -0.00035 0.00000 0.00167 0.00181 2.02359 R19 2.02230 -0.00119 0.00000 -0.00073 -0.00081 2.02149 R20 4.15771 -0.00239 0.00000 0.00765 0.00860 4.16631 R21 4.97673 -0.00158 0.00000 0.04012 0.03984 5.01657 R22 4.53916 0.00437 0.00000 0.06467 0.06457 4.60373 R23 4.66750 -0.00292 0.00000 0.00872 0.00928 4.67678 R24 4.66130 0.00330 0.00000 0.05027 0.05030 4.71161 R25 4.49706 -0.00171 0.00000 0.02671 0.02723 4.52430 R26 4.70370 0.00565 0.00000 0.08700 0.08657 4.79027 R27 2.65045 -0.01327 0.00000 -0.03763 -0.03768 2.61277 R28 2.02175 -0.00082 0.00000 0.00085 0.00103 2.02278 R29 2.02255 -0.00059 0.00000 0.00030 0.00020 2.02275 R30 2.65222 -0.02249 0.00000 -0.02804 -0.02695 2.62527 R31 2.02201 0.00247 0.00000 0.00460 0.00460 2.02660 R32 2.03176 -0.00432 0.00000 -0.00359 -0.00346 2.02830 R33 2.02933 -0.00175 0.00000 -0.00265 -0.00235 2.02698 A1 2.09278 0.00010 0.00000 0.01084 0.00900 2.10179 A2 2.09847 0.00465 0.00000 0.00351 0.00122 2.09968 A3 2.03711 0.00172 0.00000 0.03934 0.03919 2.07630 A4 2.09170 -0.00487 0.00000 -0.01670 -0.01834 2.07335 A5 2.18998 -0.00200 0.00000 0.02499 0.02437 2.21435 A6 1.43077 0.00247 0.00000 0.02159 0.02134 1.45211 A7 1.41224 0.00146 0.00000 0.02771 0.02736 1.43961 A8 1.27373 -0.00104 0.00000 0.02794 0.02789 1.30161 A9 1.91995 -0.00075 0.00000 0.03540 0.03509 1.95504 A10 0.84309 -0.00506 0.00000 -0.00060 -0.00086 0.84223 A11 0.84839 -0.00313 0.00000 -0.00136 -0.00170 0.84669 A12 0.73956 -0.00236 0.00000 0.00209 0.00181 0.74137 A13 2.09324 -0.00019 0.00000 0.01024 0.00917 2.10241 A14 2.09583 0.00018 0.00000 -0.00662 -0.00685 2.08898 A15 1.81296 -0.00351 0.00000 -0.03406 -0.03420 1.77877 A16 2.02819 -0.00306 0.00000 -0.04082 -0.04074 1.98745 A17 2.09410 -0.00001 0.00000 -0.00391 -0.00407 2.09004 A18 1.77770 -0.00544 0.00000 -0.01391 -0.01399 1.76370 A19 1.99844 -0.00517 0.00000 -0.02077 -0.02082 1.97763 A20 1.89689 0.00037 0.00000 0.00353 0.00334 1.90023 A21 2.19685 -0.00235 0.00000 -0.01221 -0.01220 2.18466 A22 1.48945 0.00047 0.00000 0.00730 0.00712 1.49657 A23 1.91059 0.00063 0.00000 0.00172 0.00163 1.91222 A24 1.51476 0.00070 0.00000 0.00252 0.00250 1.51726 A25 0.93042 -0.00600 0.00000 -0.01047 -0.01064 0.91979 A26 1.03669 -0.00485 0.00000 -0.01286 -0.01294 1.02375 A27 0.83194 -0.00283 0.00000 -0.01864 -0.01843 0.81351 A28 0.81930 -0.00391 0.00000 -0.01451 -0.01450 0.80480 A29 1.03545 -0.00469 0.00000 -0.00913 -0.00921 1.02624 A30 0.95079 -0.00400 0.00000 -0.01071 -0.01070 0.94010 A31 2.09423 0.00168 0.00000 0.01519 0.01475 2.10899 A32 2.09441 0.00294 0.00000 0.00659 0.00569 2.10010 A33 2.07844 0.00275 0.00000 0.01705 0.01679 2.09523 A34 2.09454 -0.00461 0.00000 -0.02172 -0.02235 2.07219 A35 2.15315 0.00011 0.00000 0.00926 0.00888 2.16203 A36 1.35665 0.00199 0.00000 0.01702 0.01677 1.37342 A37 1.38069 0.00216 0.00000 0.02151 0.02129 1.40198 A38 1.29292 -0.00006 0.00000 0.01098 0.01107 1.30399 A39 1.95011 0.00071 0.00000 0.01023 0.00987 1.95999 A40 0.87669 -0.00252 0.00000 -0.01306 -0.01306 0.86364 A41 0.86663 -0.00179 0.00000 -0.01163 -0.01181 0.85482 A42 0.78005 -0.00147 0.00000 -0.01106 -0.01124 0.76881 A43 0.86057 -0.00221 0.00000 -0.01113 -0.01112 0.84945 A44 0.87306 -0.00169 0.00000 -0.01245 -0.01262 0.86044 A45 2.07867 0.00094 0.00000 0.01748 0.01712 2.09579 A46 0.78407 -0.00161 0.00000 -0.01218 -0.01231 0.77176 A47 2.03990 0.00303 0.00000 0.01946 0.01927 2.05916 A48 1.30097 0.00247 0.00000 0.02337 0.02309 1.32406 A49 1.38346 -0.00068 0.00000 0.00246 0.00246 1.38593 A50 1.31200 0.00267 0.00000 0.02810 0.02797 1.33997 A51 2.06018 -0.00029 0.00000 -0.00156 -0.00195 2.05823 A52 2.09430 0.00220 0.00000 0.01701 0.01639 2.11069 A53 2.09446 0.00248 0.00000 0.00471 0.00401 2.09847 A54 2.09443 -0.00467 0.00000 -0.02167 -0.02217 2.07226 A55 0.95183 -0.00623 0.00000 -0.01382 -0.01386 0.93797 A56 1.07868 -0.00513 0.00000 -0.01456 -0.01454 1.06414 A57 1.80831 -0.00546 0.00000 -0.01724 -0.01713 1.79119 A58 1.83625 0.00068 0.00000 0.00697 0.00676 1.84302 A59 0.84499 -0.00428 0.00000 -0.01878 -0.01869 0.82629 A60 0.84927 -0.00283 0.00000 -0.02033 -0.02006 0.82921 A61 2.10407 -0.00204 0.00000 -0.00648 -0.00644 2.09763 A62 1.08013 -0.00534 0.00000 -0.01888 -0.01889 1.06125 A63 1.01053 -0.00462 0.00000 -0.01861 -0.01849 0.99204 A64 2.05851 -0.00551 0.00000 -0.02709 -0.02704 2.03147 A65 1.42556 0.00091 0.00000 0.00873 0.00871 1.43428 A66 1.87419 -0.00387 0.00000 -0.04390 -0.04396 1.83023 A67 1.81990 0.00039 0.00000 0.00816 0.00793 1.82784 A68 2.11839 -0.00372 0.00000 -0.05378 -0.05362 2.06477 A69 1.40286 0.00064 0.00000 0.01257 0.01238 1.41524 A70 2.09407 0.00014 0.00000 0.01121 0.01003 2.10410 A71 2.09408 -0.00033 0.00000 -0.00465 -0.00488 2.08920 A72 2.09502 0.00017 0.00000 -0.00688 -0.00720 2.08782 A73 0.82492 -0.00474 0.00000 0.00165 0.00137 0.82629 A74 0.84511 -0.00284 0.00000 -0.00040 -0.00076 0.84436 A75 2.14546 -0.00169 0.00000 0.02762 0.02696 2.17242 A76 0.74734 -0.00244 0.00000 0.00115 0.00081 0.74816 A77 1.96676 0.00231 0.00000 0.04867 0.04861 2.01537 A78 1.40778 0.00241 0.00000 0.02263 0.02224 1.43002 A79 1.36341 -0.00128 0.00000 0.02004 0.01982 1.38323 A80 1.37839 0.00139 0.00000 0.02782 0.02754 1.40593 A81 2.02749 -0.00115 0.00000 0.02564 0.02514 2.05263 A82 2.09410 0.00044 0.00000 0.01228 0.01018 2.10428 A83 2.09830 0.00465 0.00000 0.00318 0.00103 2.09934 A84 2.09055 -0.00521 0.00000 -0.01780 -0.01929 2.07126 D1 3.13312 0.00138 0.00000 -0.01227 -0.01198 3.12114 D2 -0.01432 -0.00348 0.00000 -0.06998 -0.07002 -0.08434 D3 -2.13715 -0.00116 0.00000 -0.04201 -0.04264 -2.17980 D4 -1.76656 -0.00212 0.00000 -0.04776 -0.04823 -1.81479 D5 0.01495 0.00746 0.00000 0.10428 0.10488 0.11983 D6 -3.13249 0.00260 0.00000 0.04658 0.04683 -3.08566 D7 1.02786 0.00492 0.00000 0.07454 0.07421 1.10207 D8 1.39845 0.00397 0.00000 0.06879 0.06863 1.46708 D9 -1.46978 0.00570 0.00000 0.04663 0.04742 -1.42236 D10 1.66596 0.00085 0.00000 -0.01108 -0.01063 1.65534 D11 -0.45687 0.00317 0.00000 0.01689 0.01676 -0.44012 D12 -0.08628 0.00221 0.00000 0.01114 0.01117 -0.07511 D13 2.53952 0.00300 0.00000 0.01472 0.01487 2.55439 D14 3.00919 0.00400 0.00000 0.01370 0.01383 3.02302 D15 2.01802 0.00472 0.00000 0.02829 0.02854 2.04656 D16 -2.05256 0.00185 0.00000 0.01749 0.01745 -2.03511 D17 3.06639 0.00208 0.00000 0.00800 0.00821 3.07460 D18 -2.74713 0.00308 0.00000 0.00699 0.00716 -2.73996 D19 2.54489 0.00380 0.00000 0.02157 0.02188 2.56677 D20 -1.52569 0.00092 0.00000 0.01077 0.01079 -1.51490 D21 2.05856 0.00145 0.00000 0.00406 0.00436 2.06292 D22 2.52822 0.00245 0.00000 0.00304 0.00332 2.53154 D23 1.53705 0.00318 0.00000 0.01763 0.01803 1.55508 D24 -2.53353 0.00030 0.00000 0.00683 0.00695 -2.52658 D25 3.13389 0.00066 0.00000 -0.01768 -0.01789 3.11600 D26 -0.00669 -0.00755 0.00000 -0.08563 -0.08601 -0.09270 D27 1.52281 -0.00453 0.00000 -0.05870 -0.05918 1.46363 D28 -0.00186 0.00552 0.00000 0.03998 0.04020 0.03834 D29 3.14075 -0.00269 0.00000 -0.02798 -0.02792 3.11283 D30 -1.61294 0.00032 0.00000 -0.00104 -0.00109 -1.61403 D31 2.10910 0.00198 0.00000 0.02880 0.02895 2.13805 D32 -1.03147 -0.00623 0.00000 -0.03916 -0.03917 -1.07064 D33 0.49803 -0.00321 0.00000 -0.01223 -0.01234 0.48568 D34 1.76204 0.00291 0.00000 0.02691 0.02722 1.78926 D35 -1.37854 -0.00530 0.00000 -0.04104 -0.04090 -1.41944 D36 0.15096 -0.00228 0.00000 -0.01411 -0.01407 0.13689 D37 -2.55945 -0.00194 0.00000 -0.02858 -0.02815 -2.58760 D38 -1.50953 -0.00228 0.00000 -0.03402 -0.03369 -1.54323 D39 -2.06654 -0.00318 0.00000 -0.03755 -0.03730 -2.10384 D40 1.47324 -0.00014 0.00000 -0.00104 -0.00089 1.47235 D41 2.52315 -0.00048 0.00000 -0.00648 -0.00643 2.51672 D42 1.96615 -0.00138 0.00000 -0.01001 -0.01004 1.95611 D43 -3.05125 -0.00082 0.00000 -0.00344 -0.00333 -3.05459 D44 -2.00134 -0.00116 0.00000 -0.00888 -0.00888 -2.01022 D45 -2.55834 -0.00206 0.00000 -0.01241 -0.01249 -2.57083 D46 2.77200 -0.00201 0.00000 -0.00698 -0.00686 2.76514 D47 -2.46127 -0.00236 0.00000 -0.01242 -0.01241 -2.47368 D48 -3.01827 -0.00325 0.00000 -0.01594 -0.01602 -3.03429 D49 -2.44486 -0.00115 0.00000 0.00291 0.00294 -2.44192 D50 2.43388 0.00060 0.00000 0.00213 0.00198 2.43586 D51 3.11339 0.00075 0.00000 0.00521 0.00517 3.11856 D52 -3.09766 -0.00142 0.00000 -0.00254 -0.00265 -3.10032 D53 1.78108 0.00034 0.00000 -0.00332 -0.00361 1.77747 D54 2.46059 0.00048 0.00000 -0.00025 -0.00042 2.46017 D55 -1.75329 -0.00266 0.00000 0.00530 0.00537 -1.74792 D56 3.12546 -0.00091 0.00000 0.00452 0.00441 3.12987 D57 -2.47822 -0.00077 0.00000 0.00759 0.00760 -2.47062 D58 2.56628 0.00360 0.00000 0.02028 0.02034 2.58662 D59 1.53686 0.00331 0.00000 0.01919 0.01942 1.55628 D60 2.03380 0.00454 0.00000 0.02487 0.02515 2.05895 D61 -1.48270 0.00059 0.00000 0.00804 0.00793 -1.47477 D62 -2.51211 0.00031 0.00000 0.00695 0.00701 -2.50510 D63 -2.01517 0.00153 0.00000 0.01263 0.01274 -2.00243 D64 3.06868 0.00199 0.00000 0.00724 0.00734 3.07601 D65 2.03926 0.00170 0.00000 0.00615 0.00641 2.04568 D66 2.53620 0.00293 0.00000 0.01183 0.01215 2.54835 D67 -2.73843 0.00311 0.00000 0.00503 0.00514 -2.73329 D68 2.51534 0.00282 0.00000 0.00394 0.00422 2.51956 D69 3.01228 0.00404 0.00000 0.00961 0.00995 3.02223 D70 0.95294 0.00309 0.00000 -0.01092 -0.01050 0.94244 D71 -1.00924 -0.00235 0.00000 0.02104 0.02046 -0.98878 D72 -2.55171 -0.00211 0.00000 -0.01402 -0.01415 -2.56587 D73 -3.01361 -0.00325 0.00000 -0.01793 -0.01799 -3.03160 D74 -2.03363 -0.00355 0.00000 -0.04347 -0.04312 -2.07675 D75 2.00894 -0.00176 0.00000 -0.01502 -0.01499 1.99396 D76 -3.04850 -0.00080 0.00000 -0.00284 -0.00290 -3.05140 D77 2.77279 -0.00193 0.00000 -0.00675 -0.00674 2.76605 D78 -2.53042 -0.00223 0.00000 -0.03229 -0.03187 -2.56228 D79 1.51216 -0.00045 0.00000 -0.00384 -0.00374 1.50842 D80 -2.00888 -0.00076 0.00000 -0.00633 -0.00654 -2.01541 D81 -2.47077 -0.00189 0.00000 -0.01024 -0.01037 -2.48114 D82 -1.49079 -0.00219 0.00000 -0.03578 -0.03550 -1.52629 D83 2.55178 -0.00041 0.00000 -0.00734 -0.00737 2.54441 D84 2.08866 -0.00222 0.00000 -0.00951 -0.00976 2.07889 D85 -2.07792 0.00222 0.00000 0.00798 0.00838 -2.06953 D86 0.51884 -0.00348 0.00000 -0.01292 -0.01319 0.50565 D87 0.16779 -0.00252 0.00000 -0.01485 -0.01492 0.15287 D88 1.61552 -0.00500 0.00000 -0.06885 -0.06953 1.54599 D89 -1.52018 0.00003 0.00000 -0.00600 -0.00615 -1.52633 D90 2.03711 0.00233 0.00000 0.03512 0.03531 2.07242 D91 1.68606 0.00328 0.00000 0.03319 0.03357 1.71963 D92 3.13379 0.00081 0.00000 -0.02081 -0.02104 3.11275 D93 -0.00191 0.00584 0.00000 0.04204 0.04234 0.04044 D94 -1.10354 -0.00577 0.00000 -0.03035 -0.03037 -1.13391 D95 -1.45458 -0.00481 0.00000 -0.03229 -0.03211 -1.48669 D96 -0.00685 -0.00729 0.00000 -0.08628 -0.08672 -0.09357 D97 3.14063 -0.00226 0.00000 -0.02344 -0.02334 3.11730 D98 -0.47643 0.00340 0.00000 0.01824 0.01794 -0.45849 D99 -2.08535 -0.00115 0.00000 -0.04400 -0.04496 -2.13030 D100 1.07963 0.00506 0.00000 0.07220 0.07169 1.15132 D101 -0.10321 0.00230 0.00000 0.01145 0.01143 -0.09178 D102 -1.71212 -0.00224 0.00000 -0.05079 -0.05147 -1.76360 D103 1.45285 0.00397 0.00000 0.06541 0.06517 1.51803 D104 -1.54134 0.00585 0.00000 0.05096 0.05195 -1.48940 D105 3.13293 0.00131 0.00000 -0.01128 -0.01095 3.12198 D106 0.01472 0.00751 0.00000 0.10492 0.10569 0.12041 D107 1.59435 0.00082 0.00000 -0.01191 -0.01138 1.58298 D108 -0.01456 -0.00373 0.00000 -0.07415 -0.07428 -0.08884 D109 -3.13277 0.00248 0.00000 0.04205 0.04237 -3.09040 Item Value Threshold Converged? Maximum Force 0.022485 0.000450 NO RMS Force 0.003907 0.000300 NO Maximum Displacement 0.061328 0.001800 NO RMS Displacement 0.012036 0.001200 NO Predicted change in Energy=-1.483113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844657 0.293857 1.424534 2 6 0 -0.351514 -0.408745 1.325231 3 1 0 1.691145 -0.141359 1.921007 4 1 0 0.895264 1.320305 1.122405 5 6 0 -1.450361 0.160974 0.706724 6 1 0 -0.404425 -1.419855 1.678218 7 1 0 -2.367123 -0.383213 0.606240 8 1 0 -1.416672 1.177294 0.374645 9 6 0 -0.787107 -0.389685 -1.322471 10 6 0 0.379512 0.343455 -1.207813 11 1 0 -1.678624 0.052862 -1.716335 12 1 0 -0.796446 -1.430383 -1.072277 13 6 0 1.522652 -0.228711 -0.663912 14 1 0 0.384704 1.380217 -1.482060 15 1 0 2.433385 0.334607 -0.591304 16 1 0 1.544657 -1.275169 -0.429433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390805 0.000000 3 H 1.073517 2.144505 0.000000 4 H 1.071185 2.141310 1.845983 0.000000 5 C 2.408323 1.383689 3.381560 2.649301 0.000000 6 H 2.135736 1.072260 2.466761 3.083276 2.129977 7 H 3.382833 2.140158 4.272779 3.716392 1.070836 8 H 2.645060 2.133939 3.713302 2.434060 1.069728 9 C 3.267403 2.683362 4.089443 3.425180 2.204714 10 C 2.673588 2.741627 3.427090 2.578790 2.654654 11 H 4.036098 3.350437 4.962189 4.036058 2.436187 12 H 3.449680 2.643814 4.099932 3.904459 2.474847 13 C 2.257069 2.738906 2.591877 2.446221 3.296863 14 H 3.136881 3.409294 3.950043 2.654713 3.105606 15 H 2.566967 3.461408 2.662550 2.504838 4.098598 16 H 2.527654 2.724886 2.613724 3.092960 3.510484 6 7 8 9 10 6 H 0.000000 7 H 2.464943 0.000000 8 H 3.077195 1.841786 0.000000 9 C 3.195595 2.493275 2.394155 0.000000 10 C 3.471742 3.370881 2.534904 1.382621 0.000000 11 H 3.913498 2.461412 2.388549 1.070411 2.139851 12 H 2.778311 2.526066 3.046021 1.070391 2.132546 13 C 3.258530 4.094815 3.419807 2.407198 1.389235 14 H 4.295402 3.878561 2.594896 2.128653 1.072433 15 H 4.035099 4.999425 4.057846 3.380942 2.144424 16 H 2.874377 4.143697 3.928179 2.649287 2.140884 11 12 13 14 15 11 H 0.000000 12 H 1.842027 0.000000 13 C 3.381575 2.643671 0.000000 14 H 2.464565 3.076119 2.133762 0.000000 15 H 4.272434 3.711918 1.073328 2.466543 0.000000 16 H 3.716090 2.432716 1.072632 3.082951 1.845919 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 -0.927326 1.324581 -0.270063 2 6 0 -1.331536 0.151400 0.358107 3 1 0 -1.046457 2.272366 0.219785 4 1 0 -0.613614 1.308900 -1.294161 5 6 0 -1.200567 -1.068160 -0.282297 6 1 0 -1.692438 0.186446 1.367197 7 1 0 -1.488160 -1.977494 0.204623 8 1 0 -0.866468 -1.111989 -1.297567 9 6 0 0.914183 -1.315744 0.289803 10 6 0 1.292911 -0.161532 -0.370501 11 1 0 0.921396 -2.262703 -0.209192 12 1 0 0.664410 -1.284237 1.330167 13 6 0 1.248033 1.068141 0.274374 14 1 0 1.562940 -0.206782 -1.407395 15 1 0 1.558999 1.961823 -0.232247 16 1 0 1.025205 1.121562 1.322245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5215183 3.8777826 2.4498905 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1997119427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.590950068 A.U. after 13 cycles Convg = 0.9142D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005463350 -0.027806216 -0.025100988 2 6 -0.004256542 0.031965719 0.035538289 3 1 -0.000606150 0.004854184 0.003350815 4 1 -0.000940348 0.002117513 0.013174063 5 6 0.019685785 -0.024842117 -0.023816792 6 1 0.000255044 -0.001310769 -0.000271835 7 1 -0.004872427 0.004733596 0.006626125 8 1 -0.008121038 0.003986639 0.013417335 9 6 -0.001039266 0.023965084 0.030741060 10 6 0.020743459 -0.031144701 -0.039055492 11 1 0.000679467 -0.004856635 -0.010439448 12 1 0.000317150 -0.002533025 -0.011859383 13 6 -0.023307839 0.023641981 0.019673056 14 1 0.000030471 0.001299309 0.000110456 15 1 0.001962842 -0.004325264 -0.003758330 16 1 0.004932744 0.000254702 -0.008328931 ------------------------------------------------------------------- Cartesian Forces: Max 0.039055492 RMS 0.015957861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010096865 RMS 0.002272458 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 --- -0.02430 0.00297 0.00491 0.00614 0.00732 Eigenvalues --- 0.00859 0.00898 0.00973 0.01033 0.01125 Eigenvalues --- 0.01144 0.01178 0.01214 0.01255 0.01263 Eigenvalues --- 0.01495 0.01619 0.01809 0.01961 0.02209 Eigenvalues --- 0.03193 0.03376 0.03707 0.04489 0.05924 Eigenvalues --- 0.06086 0.06704 0.08228 0.17028 0.22620 Eigenvalues --- 0.24138 0.26371 0.27156 0.27953 0.28358 Eigenvalues --- 0.29427 0.31257 0.31753 0.32433 0.33266 Eigenvalues --- 0.40424 0.40470 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R6 R24 1 -0.30807 0.28818 0.19149 0.18871 -0.18865 R22 R23 D92 R7 D93 1 -0.17130 -0.14458 0.14076 0.14052 0.13877 RFO step: Lambda0=3.543886866D-04 Lambda=-2.14977989D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.01196209 RMS(Int)= 0.00057667 Iteration 2 RMS(Cart)= 0.00029184 RMS(Int)= 0.00049745 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00049745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62824 -0.00993 0.00000 -0.01120 -0.01061 2.61763 R2 2.02865 -0.00187 0.00000 -0.00077 -0.00070 2.02795 R3 2.02425 -0.00068 0.00000 -0.00049 -0.00014 2.02411 R4 5.05235 -0.00071 0.00000 0.01344 0.01272 5.06507 R5 4.26524 -0.00164 0.00000 -0.09919 -0.09858 4.16666 R6 4.85086 0.00083 0.00000 -0.03526 -0.03549 4.81537 R7 4.77657 -0.00196 0.00000 -0.05005 -0.04973 4.72685 R8 2.61479 -0.00495 0.00000 -0.01186 -0.01151 2.60328 R9 2.02628 0.00113 0.00000 0.00255 0.00255 2.02882 R10 5.07082 0.00016 0.00000 0.02614 0.02598 5.09680 R11 5.18092 0.00392 0.00000 0.08129 0.08062 5.26154 R12 4.99609 0.00367 0.00000 0.07142 0.07116 5.06724 R13 5.17578 -0.00238 0.00000 -0.01445 -0.01495 5.16083 R14 5.14929 0.00125 0.00000 0.03955 0.03939 5.18868 R15 4.89794 0.00077 0.00000 -0.03867 -0.03869 4.85925 R16 4.87321 0.00361 0.00000 0.08752 0.08738 4.96058 R17 4.62269 -0.00110 0.00000 -0.02478 -0.02464 4.59805 R18 2.02359 -0.00004 0.00000 0.00163 0.00187 2.02546 R19 2.02149 -0.00041 0.00000 0.00039 0.00059 2.02208 R20 4.16631 -0.00220 0.00000 -0.03596 -0.03525 4.13106 R21 5.01657 0.00025 0.00000 0.03096 0.03061 5.04718 R22 4.60373 0.00286 0.00000 0.04725 0.04695 4.65068 R23 4.67678 -0.00159 0.00000 -0.00650 -0.00616 4.67062 R24 4.71161 0.00189 0.00000 0.02700 0.02689 4.73850 R25 4.52430 -0.00046 0.00000 0.01854 0.01873 4.54302 R26 4.79027 0.00501 0.00000 0.09773 0.09757 4.88784 R27 2.61277 -0.00536 0.00000 -0.01232 -0.01204 2.60073 R28 2.02278 -0.00026 0.00000 0.00136 0.00172 2.02450 R29 2.02275 -0.00014 0.00000 0.00073 0.00079 2.02354 R30 2.62527 -0.01010 0.00000 -0.01107 -0.01011 2.61516 R31 2.02660 0.00123 0.00000 0.00272 0.00272 2.02932 R32 2.02830 -0.00179 0.00000 -0.00069 -0.00055 2.02775 R33 2.02698 -0.00074 0.00000 -0.00080 -0.00055 2.02643 A1 2.10179 0.00025 0.00000 0.00472 0.00298 2.10477 A2 2.09968 0.00186 0.00000 -0.00217 -0.00451 2.09518 A3 2.07630 0.00164 0.00000 0.03803 0.03784 2.11414 A4 2.07335 -0.00271 0.00000 -0.01658 -0.01829 2.05507 A5 2.21435 -0.00046 0.00000 0.02491 0.02447 2.23883 A6 1.45211 0.00145 0.00000 0.02133 0.02124 1.47335 A7 1.43961 0.00121 0.00000 0.02607 0.02590 1.46551 A8 1.30161 0.00010 0.00000 0.03129 0.03139 1.33300 A9 1.95504 0.00028 0.00000 0.03880 0.03868 1.99372 A10 0.84223 -0.00225 0.00000 0.00036 0.00008 0.84230 A11 0.84669 -0.00147 0.00000 -0.00033 -0.00067 0.84602 A12 0.74137 -0.00106 0.00000 0.00273 0.00243 0.74381 A13 2.10241 0.00015 0.00000 0.00599 0.00443 2.10684 A14 2.08898 -0.00011 0.00000 -0.00499 -0.00514 2.08383 A15 1.77877 -0.00210 0.00000 -0.02980 -0.02991 1.74886 A16 1.98745 -0.00211 0.00000 -0.03768 -0.03769 1.94975 A17 2.09004 -0.00026 0.00000 -0.00463 -0.00480 2.08524 A18 1.76370 -0.00295 0.00000 -0.02016 -0.02026 1.74344 A19 1.97763 -0.00303 0.00000 -0.02819 -0.02825 1.94938 A20 1.90023 0.00020 0.00000 0.00351 0.00336 1.90359 A21 2.18466 -0.00125 0.00000 -0.00932 -0.00941 2.17525 A22 1.49657 0.00034 0.00000 0.00705 0.00692 1.50349 A23 1.91222 0.00036 0.00000 0.00319 0.00308 1.91530 A24 1.51726 0.00044 0.00000 0.00431 0.00427 1.52153 A25 0.91979 -0.00261 0.00000 -0.00356 -0.00382 0.91597 A26 1.02375 -0.00214 0.00000 -0.00673 -0.00691 1.01684 A27 0.81351 -0.00150 0.00000 -0.01518 -0.01513 0.79838 A28 0.80480 -0.00203 0.00000 -0.01273 -0.01281 0.79199 A29 1.02624 -0.00208 0.00000 -0.00490 -0.00512 1.02112 A30 0.94010 -0.00176 0.00000 -0.00671 -0.00684 0.93326 A31 2.10899 0.00109 0.00000 0.00775 0.00642 2.11541 A32 2.10010 0.00107 0.00000 0.00095 -0.00085 2.09925 A33 2.09523 0.00193 0.00000 0.02543 0.02507 2.12030 A34 2.07219 -0.00252 0.00000 -0.01472 -0.01625 2.05594 A35 2.16203 0.00083 0.00000 0.02535 0.02499 2.18702 A36 1.37342 0.00149 0.00000 0.02863 0.02854 1.40195 A37 1.40198 0.00173 0.00000 0.02888 0.02880 1.43077 A38 1.30399 0.00068 0.00000 0.02483 0.02507 1.32907 A39 1.95999 0.00102 0.00000 0.02786 0.02758 1.98757 A40 0.86364 -0.00107 0.00000 -0.00732 -0.00752 0.85611 A41 0.85482 -0.00081 0.00000 -0.00520 -0.00550 0.84932 A42 0.76881 -0.00078 0.00000 -0.00637 -0.00670 0.76211 A43 0.84945 -0.00090 0.00000 -0.00505 -0.00522 0.84423 A44 0.86044 -0.00082 0.00000 -0.00664 -0.00696 0.85348 A45 2.09579 0.00145 0.00000 0.03613 0.03581 2.13160 A46 0.77176 -0.00085 0.00000 -0.00724 -0.00752 0.76424 A47 2.05916 0.00211 0.00000 0.02859 0.02834 2.08750 A48 1.32406 0.00193 0.00000 0.03755 0.03743 1.36149 A49 1.38593 0.00012 0.00000 0.01337 0.01344 1.39936 A50 1.33997 0.00220 0.00000 0.03804 0.03814 1.37812 A51 2.05823 0.00023 0.00000 0.01303 0.01265 2.07088 A52 2.11069 0.00134 0.00000 0.00839 0.00667 2.11736 A53 2.09847 0.00083 0.00000 0.00035 -0.00108 2.09739 A54 2.07226 -0.00251 0.00000 -0.01445 -0.01583 2.05642 A55 0.93797 -0.00279 0.00000 -0.00717 -0.00730 0.93067 A56 1.06414 -0.00241 0.00000 -0.01154 -0.01167 1.05247 A57 1.79119 -0.00303 0.00000 -0.02429 -0.02416 1.76702 A58 1.84302 0.00052 0.00000 0.01059 0.01033 1.85335 A59 0.82629 -0.00228 0.00000 -0.01747 -0.01747 0.80882 A60 0.82921 -0.00156 0.00000 -0.01758 -0.01750 0.81171 A61 2.09763 -0.00093 0.00000 -0.00073 -0.00081 2.09682 A62 1.06125 -0.00250 0.00000 -0.01349 -0.01362 1.04763 A63 0.99204 -0.00223 0.00000 -0.01637 -0.01637 0.97567 A64 2.03147 -0.00334 0.00000 -0.03611 -0.03607 1.99540 A65 1.43428 0.00071 0.00000 0.01320 0.01316 1.44744 A66 1.83023 -0.00255 0.00000 -0.04128 -0.04125 1.78898 A67 1.82784 0.00039 0.00000 0.01132 0.01106 1.83890 A68 2.06477 -0.00277 0.00000 -0.05295 -0.05285 2.01192 A69 1.41524 0.00059 0.00000 0.01511 0.01499 1.43023 A70 2.10410 0.00032 0.00000 0.00647 0.00463 2.10873 A71 2.08920 -0.00042 0.00000 -0.00523 -0.00541 2.08379 A72 2.08782 -0.00014 0.00000 -0.00545 -0.00560 2.08222 A73 0.82629 -0.00204 0.00000 0.00315 0.00291 0.82920 A74 0.84436 -0.00132 0.00000 0.00041 0.00004 0.84440 A75 2.17242 -0.00025 0.00000 0.02858 0.02818 2.20061 A76 0.74816 -0.00113 0.00000 0.00133 0.00098 0.74914 A77 2.01537 0.00220 0.00000 0.04910 0.04902 2.06439 A78 1.43002 0.00143 0.00000 0.02278 0.02258 1.45260 A79 1.38323 -0.00026 0.00000 0.02043 0.02035 1.40358 A80 1.40593 0.00119 0.00000 0.02713 0.02709 1.43302 A81 2.05263 -0.00020 0.00000 0.02530 0.02496 2.07759 A82 2.10428 0.00037 0.00000 0.00467 0.00254 2.10682 A83 2.09934 0.00186 0.00000 -0.00200 -0.00409 2.09524 A84 2.07126 -0.00285 0.00000 -0.01655 -0.01807 2.05319 D1 3.12114 0.00084 0.00000 -0.00136 -0.00112 3.12003 D2 -0.08434 -0.00302 0.00000 -0.06720 -0.06716 -0.15150 D3 -2.17980 -0.00158 0.00000 -0.04559 -0.04586 -2.22565 D4 -1.81479 -0.00202 0.00000 -0.04903 -0.04922 -1.86401 D5 0.11983 0.00613 0.00000 0.11689 0.11706 0.23689 D6 -3.08566 0.00227 0.00000 0.05105 0.05102 -3.03464 D7 1.10207 0.00371 0.00000 0.07267 0.07232 1.17439 D8 1.46708 0.00327 0.00000 0.06923 0.06895 1.53603 D9 -1.42236 0.00406 0.00000 0.05649 0.05702 -1.36535 D10 1.65534 0.00021 0.00000 -0.00936 -0.00902 1.64631 D11 -0.44012 0.00165 0.00000 0.01226 0.01228 -0.42784 D12 -0.07511 0.00121 0.00000 0.00882 0.00891 -0.06620 D13 2.55439 0.00173 0.00000 0.01102 0.01116 2.56555 D14 3.02302 0.00213 0.00000 0.01060 0.01065 3.03366 D15 2.04656 0.00310 0.00000 0.02965 0.02985 2.07641 D16 -2.03511 0.00132 0.00000 0.01639 0.01634 -2.01877 D17 3.07460 0.00108 0.00000 0.00616 0.00636 3.08097 D18 -2.73996 0.00148 0.00000 0.00575 0.00586 -2.73411 D19 2.56677 0.00245 0.00000 0.02480 0.02506 2.59182 D20 -1.51490 0.00067 0.00000 0.01154 0.01155 -1.50335 D21 2.06292 0.00077 0.00000 0.00229 0.00260 2.06552 D22 2.53154 0.00117 0.00000 0.00187 0.00209 2.53363 D23 1.55508 0.00214 0.00000 0.02092 0.02129 1.57638 D24 -2.52658 0.00036 0.00000 0.00766 0.00778 -2.51880 D25 3.11600 0.00033 0.00000 -0.00405 -0.00420 3.11180 D26 -0.09270 -0.00617 0.00000 -0.11052 -0.11066 -0.20336 D27 1.46363 -0.00357 0.00000 -0.06326 -0.06367 1.39996 D28 0.03834 0.00419 0.00000 0.06185 0.06190 0.10024 D29 3.11283 -0.00232 0.00000 -0.04463 -0.04455 3.06827 D30 -1.61403 0.00028 0.00000 0.00264 0.00244 -1.61159 D31 2.13805 0.00221 0.00000 0.04769 0.04779 2.18584 D32 -1.07064 -0.00429 0.00000 -0.05879 -0.05867 -1.12931 D33 0.48568 -0.00169 0.00000 -0.01152 -0.01168 0.47400 D34 1.78926 0.00261 0.00000 0.04623 0.04647 1.83573 D35 -1.41944 -0.00390 0.00000 -0.06024 -0.05999 -1.47942 D36 0.13689 -0.00130 0.00000 -0.01298 -0.01300 0.12389 D37 -2.58760 -0.00140 0.00000 -0.02512 -0.02486 -2.61245 D38 -1.54323 -0.00174 0.00000 -0.02950 -0.02939 -1.57262 D39 -2.10384 -0.00217 0.00000 -0.02754 -0.02747 -2.13130 D40 1.47235 -0.00014 0.00000 -0.00345 -0.00331 1.46904 D41 2.51672 -0.00048 0.00000 -0.00783 -0.00785 2.50887 D42 1.95611 -0.00091 0.00000 -0.00587 -0.00592 1.95019 D43 -3.05459 -0.00036 0.00000 -0.00262 -0.00257 -3.05715 D44 -2.01022 -0.00070 0.00000 -0.00700 -0.00710 -2.01732 D45 -2.57083 -0.00113 0.00000 -0.00504 -0.00517 -2.57600 D46 2.76514 -0.00086 0.00000 -0.00404 -0.00396 2.76117 D47 -2.47368 -0.00120 0.00000 -0.00843 -0.00850 -2.48218 D48 -3.03429 -0.00163 0.00000 -0.00647 -0.00657 -3.04086 D49 -2.44192 -0.00040 0.00000 0.00158 0.00164 -2.44029 D50 2.43586 0.00010 0.00000 -0.00008 -0.00018 2.43569 D51 3.11856 0.00038 0.00000 0.00260 0.00260 3.12116 D52 -3.10032 -0.00081 0.00000 -0.00462 -0.00466 -3.10498 D53 1.77747 -0.00031 0.00000 -0.00628 -0.00648 1.77099 D54 2.46017 -0.00003 0.00000 -0.00360 -0.00370 2.45647 D55 -1.74792 -0.00090 0.00000 0.00616 0.00625 -1.74167 D56 3.12987 -0.00040 0.00000 0.00450 0.00443 3.13430 D57 -2.47062 -0.00012 0.00000 0.00718 0.00721 -2.46341 D58 2.58662 0.00229 0.00000 0.02284 0.02284 2.60946 D59 1.55628 0.00222 0.00000 0.02266 0.02286 1.57914 D60 2.05895 0.00293 0.00000 0.02564 0.02586 2.08481 D61 -1.47477 0.00042 0.00000 0.00702 0.00690 -1.46786 D62 -2.50510 0.00035 0.00000 0.00684 0.00692 -2.49818 D63 -2.00243 0.00106 0.00000 0.00982 0.00992 -1.99251 D64 3.07601 0.00103 0.00000 0.00564 0.00571 3.08173 D65 2.04568 0.00096 0.00000 0.00546 0.00573 2.05141 D66 2.54835 0.00167 0.00000 0.00844 0.00873 2.55708 D67 -2.73329 0.00143 0.00000 0.00304 0.00313 -2.73016 D68 2.51956 0.00137 0.00000 0.00286 0.00315 2.52271 D69 3.02223 0.00207 0.00000 0.00584 0.00615 3.02838 D70 0.94244 0.00131 0.00000 -0.01282 -0.01249 0.92995 D71 -0.98878 -0.00074 0.00000 0.02413 0.02362 -0.96516 D72 -2.56587 -0.00125 0.00000 -0.00885 -0.00903 -2.57490 D73 -3.03160 -0.00172 0.00000 -0.01054 -0.01059 -3.04218 D74 -2.07675 -0.00250 0.00000 -0.03513 -0.03501 -2.11176 D75 1.99396 -0.00120 0.00000 -0.01304 -0.01302 1.98094 D76 -3.05140 -0.00037 0.00000 -0.00309 -0.00315 -3.05455 D77 2.76605 -0.00084 0.00000 -0.00478 -0.00471 2.76134 D78 -2.56228 -0.00162 0.00000 -0.02937 -0.02913 -2.59142 D79 1.50842 -0.00032 0.00000 -0.00728 -0.00714 1.50128 D80 -2.01541 -0.00054 0.00000 -0.00589 -0.00616 -2.02158 D81 -2.48114 -0.00101 0.00000 -0.00758 -0.00772 -2.48886 D82 -1.52629 -0.00178 0.00000 -0.03217 -0.03215 -1.55844 D83 2.54441 -0.00049 0.00000 -0.01008 -0.01016 2.53426 D84 2.07889 -0.00114 0.00000 -0.00470 -0.00481 2.07409 D85 -2.06953 0.00111 0.00000 0.00171 0.00206 -2.06747 D86 0.50565 -0.00185 0.00000 -0.01192 -0.01228 0.49338 D87 0.15287 -0.00143 0.00000 -0.01308 -0.01327 0.13960 D88 1.54599 -0.00410 0.00000 -0.07510 -0.07570 1.47029 D89 -1.52633 -0.00001 0.00000 -0.00439 -0.00472 -1.53105 D90 2.07242 0.00259 0.00000 0.05767 0.05776 2.13017 D91 1.71963 0.00301 0.00000 0.05650 0.05676 1.77639 D92 3.11275 0.00034 0.00000 -0.00552 -0.00567 3.10708 D93 0.04044 0.00443 0.00000 0.06519 0.06531 0.10574 D94 -1.13391 -0.00379 0.00000 -0.04712 -0.04706 -1.18096 D95 -1.48669 -0.00338 0.00000 -0.04829 -0.04805 -1.53474 D96 -0.09357 -0.00605 0.00000 -0.11031 -0.11048 -0.20405 D97 3.11730 -0.00195 0.00000 -0.03959 -0.03950 3.07780 D98 -0.45849 0.00174 0.00000 0.01271 0.01262 -0.44587 D99 -2.13030 -0.00170 0.00000 -0.05050 -0.05096 -2.18126 D100 1.15132 0.00367 0.00000 0.06709 0.06663 1.21795 D101 -0.09178 0.00124 0.00000 0.00913 0.00916 -0.08262 D102 -1.76360 -0.00220 0.00000 -0.05407 -0.05441 -1.81801 D103 1.51803 0.00316 0.00000 0.06351 0.06317 1.58120 D104 -1.48940 0.00429 0.00000 0.06287 0.06354 -1.42586 D105 3.12198 0.00085 0.00000 -0.00033 -0.00004 3.12194 D106 0.12041 0.00622 0.00000 0.11725 0.11755 0.23796 D107 1.58298 0.00019 0.00000 -0.00778 -0.00737 1.57561 D108 -0.08884 -0.00325 0.00000 -0.07098 -0.07095 -0.15978 D109 -3.09040 0.00211 0.00000 0.04660 0.04664 -3.04376 Item Value Threshold Converged? Maximum Force 0.010097 0.000450 NO RMS Force 0.002272 0.000300 NO Maximum Displacement 0.069138 0.001800 NO RMS Displacement 0.011992 0.001200 NO Predicted change in Energy=-1.173470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850267 0.278514 1.404441 2 6 0 -0.355121 -0.401431 1.345598 3 1 0 1.690076 -0.142483 1.923216 4 1 0 0.893296 1.317107 1.146064 5 6 0 -1.442172 0.147999 0.702001 6 1 0 -0.407143 -1.413419 1.700290 7 1 0 -2.370475 -0.382694 0.628292 8 1 0 -1.429566 1.175306 0.402900 9 6 0 -0.787644 -0.377479 -1.316496 10 6 0 0.387231 0.334621 -1.234984 11 1 0 -1.670100 0.051532 -1.746555 12 1 0 -0.798892 -1.424630 -1.092927 13 6 0 1.509734 -0.215017 -0.640828 14 1 0 0.396551 1.370309 -1.518646 15 1 0 2.429966 0.334903 -0.594214 16 1 0 1.547695 -1.266688 -0.434754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385189 0.000000 3 H 1.073147 2.140917 0.000000 4 H 1.071114 2.133479 1.835545 0.000000 5 C 2.401194 1.377596 3.374422 2.649230 0.000000 6 H 2.128672 1.073607 2.462377 3.074749 2.122709 7 H 3.378282 2.139284 4.268795 3.716129 1.071828 8 H 2.646688 2.128195 3.712155 2.442967 1.070038 9 C 3.242928 2.697109 4.085347 3.429487 2.186061 10 C 2.680320 2.784288 3.449531 2.625027 2.670852 11 H 4.041355 3.390539 4.979522 4.066930 2.461033 12 H 3.443440 2.681468 4.115335 3.923481 2.471586 13 C 2.204903 2.730992 2.571402 2.433184 3.263237 14 H 3.153143 3.450792 3.975948 2.711137 3.131488 15 H 2.548186 3.473005 2.666981 2.520841 4.087610 16 H 2.501339 2.745729 2.616129 3.098906 3.497550 6 7 8 9 10 6 H 0.000000 7 H 2.462976 0.000000 8 H 3.070842 1.833978 0.000000 9 C 3.212313 2.507505 2.404065 0.000000 10 C 3.507494 3.404597 2.586536 1.376249 0.000000 11 H 3.952453 2.513757 2.437392 1.071321 2.138797 12 H 2.820578 2.553057 3.065113 1.070811 2.126507 13 C 3.254446 4.085927 3.414945 2.400180 1.383884 14 H 4.330891 3.916478 2.658020 2.120836 1.073872 15 H 4.046056 5.005367 4.073880 3.373751 2.140877 16 H 2.898506 4.154946 3.940696 2.649900 2.133362 11 12 13 14 15 11 H 0.000000 12 H 1.834472 0.000000 13 C 3.377132 2.645243 0.000000 14 H 2.462146 3.069529 2.126734 0.000000 15 H 4.268340 3.710822 1.073039 2.461994 0.000000 16 H 3.716548 2.442255 1.072342 3.074688 1.835463 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 -0.968798 1.274256 -0.263556 2 6 0 -1.360787 0.090288 0.339199 3 1 0 -1.161050 2.217941 0.209881 4 1 0 -0.689651 1.282820 -1.297620 5 6 0 -1.137883 -1.120934 -0.278074 6 1 0 -1.732469 0.109509 1.346233 7 1 0 -1.413420 -2.043354 0.193133 8 1 0 -0.831881 -1.155998 -1.302825 9 6 0 0.969156 -1.267246 0.285702 10 6 0 1.329749 -0.101659 -0.351042 11 1 0 1.063496 -2.218318 -0.198333 12 1 0 0.733702 -1.259215 1.330275 13 6 0 1.165692 1.124813 0.268624 14 1 0 1.620346 -0.133744 -1.384349 15 1 0 1.464041 2.031119 -0.222305 16 1 0 0.964109 1.172129 1.320785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5599272 3.8817368 2.4488336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5648745566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602636024 A.U. after 12 cycles Convg = 0.8366D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001238900 -0.017869375 -0.021527963 2 6 -0.005615641 0.019339217 0.026612551 3 1 -0.000262781 0.003220071 0.002534630 4 1 -0.000582256 0.001887762 0.010483625 5 6 0.012191928 -0.017068641 -0.019342233 6 1 0.000171477 -0.000659008 -0.000237606 7 1 -0.003079231 0.003337669 0.005190736 8 1 -0.006375270 0.002968609 0.010388978 9 6 -0.003716796 0.015989504 0.022884805 10 6 0.013231223 -0.018947076 -0.030274874 11 1 0.001079150 -0.003406525 -0.007816308 12 1 0.000076516 -0.001877344 -0.009102005 13 6 -0.014067766 0.015462501 0.019520655 14 1 0.000144513 0.000527685 -0.000183330 15 1 0.001574168 -0.002859582 -0.002838337 16 1 0.003991867 -0.000045468 -0.006293324 ------------------------------------------------------------------- Cartesian Forces: Max 0.030274874 RMS 0.011497293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004732080 RMS 0.001447499 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 --- -0.02445 0.00297 0.00505 0.00623 0.00736 Eigenvalues --- 0.00858 0.00897 0.00974 0.01041 0.01128 Eigenvalues --- 0.01146 0.01176 0.01216 0.01261 0.01292 Eigenvalues --- 0.01490 0.01616 0.01805 0.01958 0.02188 Eigenvalues --- 0.03182 0.03366 0.03696 0.04457 0.05891 Eigenvalues --- 0.06061 0.06646 0.08160 0.16977 0.22594 Eigenvalues --- 0.24098 0.26342 0.27127 0.27922 0.28256 Eigenvalues --- 0.29368 0.31209 0.31714 0.32389 0.33233 Eigenvalues --- 0.40424 0.40468 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R6 R24 1 -0.30641 0.29330 0.19374 0.19102 -0.18980 R22 R23 R7 D92 D93 1 -0.17365 -0.14395 0.14284 0.13938 0.13447 RFO step: Lambda0=6.156304285D-06 Lambda=-1.49161492D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.01199999 RMS(Int)= 0.00062595 Iteration 2 RMS(Cart)= 0.00031789 RMS(Int)= 0.00054002 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00054002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61763 -0.00371 0.00000 -0.00343 -0.00299 2.61464 R2 2.02795 -0.00056 0.00000 0.00098 0.00103 2.02898 R3 2.02411 -0.00024 0.00000 0.00086 0.00122 2.02533 R4 5.06507 0.00015 0.00000 0.01385 0.01325 5.07832 R5 4.16666 -0.00219 0.00000 -0.09188 -0.09157 4.07510 R6 4.81537 -0.00018 0.00000 -0.03396 -0.03408 4.78129 R7 4.72685 -0.00158 0.00000 -0.04720 -0.04703 4.67982 R8 2.60328 -0.00196 0.00000 0.00204 0.00253 2.60581 R9 2.02882 0.00053 0.00000 0.00154 0.00154 2.03037 R10 5.09680 0.00046 0.00000 0.00888 0.00866 5.10546 R11 5.26154 0.00309 0.00000 0.07623 0.07583 5.33737 R12 5.06724 0.00282 0.00000 0.06524 0.06514 5.13238 R13 5.16083 -0.00097 0.00000 -0.01389 -0.01428 5.14655 R14 5.18868 0.00137 0.00000 0.03569 0.03573 5.22440 R15 4.85925 -0.00024 0.00000 -0.03967 -0.03963 4.81962 R16 4.96058 0.00322 0.00000 0.08910 0.08915 5.04973 R17 4.59805 -0.00077 0.00000 -0.01790 -0.01792 4.58013 R18 2.02546 0.00000 0.00000 0.00176 0.00211 2.02757 R19 2.02208 -0.00007 0.00000 0.00159 0.00208 2.02416 R20 4.13106 -0.00187 0.00000 -0.07212 -0.07181 4.05925 R21 5.04718 0.00062 0.00000 0.01666 0.01623 5.06341 R22 4.65068 0.00178 0.00000 0.02720 0.02682 4.67750 R23 4.67062 -0.00093 0.00000 -0.02464 -0.02455 4.64607 R24 4.73850 0.00100 0.00000 0.00317 0.00299 4.74149 R25 4.54302 0.00002 0.00000 0.00587 0.00574 4.54876 R26 4.88784 0.00395 0.00000 0.09949 0.09952 4.98737 R27 2.60073 -0.00205 0.00000 0.00242 0.00290 2.60364 R28 2.02450 -0.00012 0.00000 0.00190 0.00243 2.02693 R29 2.02354 0.00006 0.00000 0.00140 0.00165 2.02519 R30 2.61516 -0.00389 0.00000 -0.00323 -0.00247 2.61270 R31 2.02932 0.00056 0.00000 0.00159 0.00159 2.03091 R32 2.02775 -0.00055 0.00000 0.00100 0.00112 2.02887 R33 2.02643 -0.00024 0.00000 0.00035 0.00055 2.02698 A1 2.10477 0.00014 0.00000 -0.00084 -0.00214 2.10263 A2 2.09518 0.00056 0.00000 -0.00437 -0.00642 2.08875 A3 2.11414 0.00134 0.00000 0.03428 0.03414 2.14828 A4 2.05507 -0.00158 0.00000 -0.01838 -0.01988 2.03519 A5 2.23883 0.00020 0.00000 0.02104 0.02074 2.25957 A6 1.47335 0.00086 0.00000 0.01886 0.01885 1.49220 A7 1.46551 0.00087 0.00000 0.02049 0.02042 1.48592 A8 1.33300 0.00056 0.00000 0.03046 0.03060 1.36360 A9 1.99372 0.00075 0.00000 0.03894 0.03887 2.03258 A10 0.84230 -0.00084 0.00000 0.00031 0.00006 0.84236 A11 0.84602 -0.00058 0.00000 0.00054 0.00024 0.84626 A12 0.74381 -0.00039 0.00000 0.00271 0.00243 0.74624 A13 2.10684 0.00008 0.00000 0.00115 -0.00055 2.10629 A14 2.08383 -0.00015 0.00000 -0.00365 -0.00376 2.08008 A15 1.74886 -0.00134 0.00000 -0.02473 -0.02487 1.72398 A16 1.94975 -0.00147 0.00000 -0.03204 -0.03221 1.91754 A17 2.08524 -0.00025 0.00000 -0.00502 -0.00518 2.08006 A18 1.74344 -0.00158 0.00000 -0.02398 -0.02410 1.71934 A19 1.94938 -0.00174 0.00000 -0.03132 -0.03138 1.91800 A20 1.90359 0.00014 0.00000 0.00355 0.00342 1.90701 A21 2.17525 -0.00065 0.00000 -0.00735 -0.00753 2.16772 A22 1.50349 0.00024 0.00000 0.00620 0.00615 1.50964 A23 1.91530 0.00021 0.00000 0.00382 0.00370 1.91900 A24 1.52153 0.00027 0.00000 0.00483 0.00478 1.52631 A25 0.91597 -0.00103 0.00000 0.00068 0.00038 0.91635 A26 1.01684 -0.00086 0.00000 -0.00151 -0.00173 1.01511 A27 0.79838 -0.00081 0.00000 -0.01171 -0.01184 0.78654 A28 0.79199 -0.00100 0.00000 -0.01054 -0.01066 0.78133 A29 1.02112 -0.00083 0.00000 -0.00161 -0.00195 1.01917 A30 0.93326 -0.00069 0.00000 -0.00239 -0.00262 0.93064 A31 2.11541 0.00046 0.00000 -0.00108 -0.00305 2.11235 A32 2.09925 0.00031 0.00000 -0.00374 -0.00622 2.09303 A33 2.12030 0.00130 0.00000 0.03026 0.02980 2.15011 A34 2.05594 -0.00147 0.00000 -0.01391 -0.01633 2.03962 A35 2.18702 0.00091 0.00000 0.03534 0.03515 2.22216 A36 1.40195 0.00118 0.00000 0.03622 0.03637 1.43833 A37 1.43077 0.00125 0.00000 0.03181 0.03195 1.46273 A38 1.32907 0.00082 0.00000 0.03308 0.03352 1.36259 A39 1.98757 0.00102 0.00000 0.04026 0.04009 2.02766 A40 0.85611 -0.00051 0.00000 -0.00347 -0.00384 0.85227 A41 0.84932 -0.00035 0.00000 -0.00005 -0.00042 0.84890 A42 0.76211 -0.00043 0.00000 -0.00276 -0.00323 0.75888 A43 0.84423 -0.00041 0.00000 -0.00073 -0.00102 0.84321 A44 0.85348 -0.00040 0.00000 -0.00172 -0.00214 0.85134 A45 2.13160 0.00137 0.00000 0.04833 0.04824 2.17985 A46 0.76424 -0.00047 0.00000 -0.00347 -0.00389 0.76035 A47 2.08750 0.00145 0.00000 0.03510 0.03480 2.12230 A48 1.36149 0.00153 0.00000 0.04690 0.04703 1.40852 A49 1.39936 0.00034 0.00000 0.01869 0.01889 1.41825 A50 1.37812 0.00165 0.00000 0.04322 0.04367 1.42178 A51 2.07088 0.00039 0.00000 0.02235 0.02199 2.09287 A52 2.11736 0.00057 0.00000 -0.00154 -0.00415 2.11321 A53 2.09739 0.00022 0.00000 -0.00319 -0.00518 2.09221 A54 2.05642 -0.00146 0.00000 -0.01349 -0.01573 2.04069 A55 0.93067 -0.00114 0.00000 -0.00297 -0.00316 0.92750 A56 1.05247 -0.00109 0.00000 -0.00907 -0.00932 1.04315 A57 1.76702 -0.00167 0.00000 -0.02889 -0.02877 1.73825 A58 1.85335 0.00040 0.00000 0.01380 0.01350 1.86684 A59 0.80882 -0.00115 0.00000 -0.01525 -0.01530 0.79352 A60 0.81171 -0.00090 0.00000 -0.01474 -0.01486 0.79685 A61 2.09682 -0.00034 0.00000 0.00481 0.00461 2.10143 A62 1.04763 -0.00110 0.00000 -0.00869 -0.00887 1.03876 A63 0.97567 -0.00103 0.00000 -0.01304 -0.01313 0.96254 A64 1.99540 -0.00200 0.00000 -0.04077 -0.04072 1.95467 A65 1.44744 0.00055 0.00000 0.01687 0.01679 1.46423 A66 1.78898 -0.00173 0.00000 -0.03646 -0.03642 1.75256 A67 1.83890 0.00038 0.00000 0.01456 0.01427 1.85317 A68 2.01192 -0.00202 0.00000 -0.04830 -0.04836 1.96356 A69 1.43023 0.00053 0.00000 0.01771 0.01768 1.44791 A70 2.10873 0.00016 0.00000 0.00106 -0.00104 2.10769 A71 2.08379 -0.00033 0.00000 -0.00542 -0.00550 2.07829 A72 2.08222 -0.00020 0.00000 -0.00410 -0.00409 2.07813 A73 0.82920 -0.00068 0.00000 0.00365 0.00347 0.83267 A74 0.84440 -0.00049 0.00000 0.00116 0.00083 0.84523 A75 2.20061 0.00038 0.00000 0.02673 0.02652 2.22713 A76 0.74914 -0.00046 0.00000 0.00108 0.00075 0.74989 A77 2.06439 0.00181 0.00000 0.04647 0.04645 2.11084 A78 1.45260 0.00087 0.00000 0.02145 0.02136 1.47396 A79 1.40358 0.00018 0.00000 0.01676 0.01671 1.42028 A80 1.43302 0.00090 0.00000 0.02360 0.02370 1.45673 A81 2.07759 0.00027 0.00000 0.02200 0.02169 2.09929 A82 2.10682 0.00016 0.00000 -0.00201 -0.00379 2.10303 A83 2.09524 0.00056 0.00000 -0.00386 -0.00561 2.08964 A84 2.05319 -0.00161 0.00000 -0.01746 -0.01876 2.03443 D1 3.12003 0.00050 0.00000 0.00916 0.00929 3.12932 D2 -0.15150 -0.00236 0.00000 -0.05813 -0.05804 -0.20955 D3 -2.22565 -0.00146 0.00000 -0.04236 -0.04235 -2.26801 D4 -1.86401 -0.00166 0.00000 -0.04404 -0.04402 -1.90803 D5 0.23689 0.00466 0.00000 0.11801 0.11788 0.35477 D6 -3.03464 0.00181 0.00000 0.05072 0.05055 -2.98409 D7 1.17439 0.00271 0.00000 0.06649 0.06624 1.24063 D8 1.53603 0.00250 0.00000 0.06481 0.06457 1.60061 D9 -1.36535 0.00278 0.00000 0.06027 0.06050 -1.30485 D10 1.64631 -0.00007 0.00000 -0.00703 -0.00684 1.63948 D11 -0.42784 0.00083 0.00000 0.00874 0.00885 -0.41899 D12 -0.06620 0.00063 0.00000 0.00707 0.00718 -0.05901 D13 2.56555 0.00089 0.00000 0.00652 0.00662 2.57217 D14 3.03366 0.00102 0.00000 0.00655 0.00649 3.04016 D15 2.07641 0.00188 0.00000 0.02878 0.02891 2.10533 D16 -2.01877 0.00086 0.00000 0.01447 0.01439 -2.00438 D17 3.08097 0.00052 0.00000 0.00514 0.00531 3.08628 D18 -2.73411 0.00065 0.00000 0.00517 0.00518 -2.72892 D19 2.59182 0.00151 0.00000 0.02740 0.02761 2.61943 D20 -1.50335 0.00049 0.00000 0.01309 0.01308 -1.49028 D21 2.06552 0.00038 0.00000 0.00170 0.00199 2.06750 D22 2.53363 0.00051 0.00000 0.00173 0.00186 2.53549 D23 1.57638 0.00137 0.00000 0.02396 0.02428 1.60066 D24 -2.51880 0.00035 0.00000 0.00965 0.00975 -2.50905 D25 3.11180 0.00017 0.00000 0.00679 0.00657 3.11837 D26 -0.20336 -0.00473 0.00000 -0.12258 -0.12240 -0.32576 D27 1.39996 -0.00267 0.00000 -0.06303 -0.06329 1.33667 D28 0.10024 0.00302 0.00000 0.07404 0.07380 0.17404 D29 3.06827 -0.00188 0.00000 -0.05534 -0.05517 3.01310 D30 -1.61159 0.00018 0.00000 0.00422 0.00394 -1.60765 D31 2.18584 0.00196 0.00000 0.05831 0.05819 2.24403 D32 -1.12931 -0.00294 0.00000 -0.07107 -0.07078 -1.20009 D33 0.47400 -0.00087 0.00000 -0.01151 -0.01166 0.46234 D34 1.83573 0.00212 0.00000 0.05758 0.05754 1.89327 D35 -1.47942 -0.00278 0.00000 -0.07180 -0.07143 -1.55085 D36 0.12389 -0.00072 0.00000 -0.01224 -0.01231 0.11158 D37 -2.61245 -0.00100 0.00000 -0.02212 -0.02198 -2.63444 D38 -1.57262 -0.00127 0.00000 -0.02581 -0.02592 -1.59854 D39 -2.13130 -0.00141 0.00000 -0.01870 -0.01874 -2.15004 D40 1.46904 -0.00014 0.00000 -0.00574 -0.00558 1.46346 D41 2.50887 -0.00041 0.00000 -0.00943 -0.00951 2.49936 D42 1.95019 -0.00054 0.00000 -0.00231 -0.00234 1.94785 D43 -3.05715 -0.00019 0.00000 -0.00325 -0.00322 -3.06037 D44 -2.01732 -0.00045 0.00000 -0.00695 -0.00715 -2.02447 D45 -2.57600 -0.00059 0.00000 0.00017 0.00002 -2.57598 D46 2.76117 -0.00035 0.00000 -0.00294 -0.00287 2.75830 D47 -2.48218 -0.00062 0.00000 -0.00663 -0.00681 -2.48899 D48 -3.04086 -0.00076 0.00000 0.00049 0.00037 -3.04049 D49 -2.44029 -0.00005 0.00000 0.00143 0.00153 -2.43876 D50 2.43569 -0.00005 0.00000 -0.00193 -0.00203 2.43366 D51 3.12116 0.00016 0.00000 0.00100 0.00100 3.12216 D52 -3.10498 -0.00039 0.00000 -0.00600 -0.00597 -3.11095 D53 1.77099 -0.00039 0.00000 -0.00936 -0.00952 1.76147 D54 2.45647 -0.00018 0.00000 -0.00643 -0.00650 2.44997 D55 -1.74167 -0.00006 0.00000 0.00787 0.00803 -1.73365 D56 3.13430 -0.00006 0.00000 0.00450 0.00447 3.13877 D57 -2.46341 0.00015 0.00000 0.00744 0.00749 -2.45591 D58 2.60946 0.00136 0.00000 0.02454 0.02450 2.63396 D59 1.57914 0.00143 0.00000 0.02538 0.02555 1.60469 D60 2.08481 0.00174 0.00000 0.02464 0.02479 2.10960 D61 -1.46786 0.00027 0.00000 0.00676 0.00664 -1.46122 D62 -2.49818 0.00033 0.00000 0.00759 0.00769 -2.49049 D63 -1.99251 0.00065 0.00000 0.00686 0.00693 -1.98558 D64 3.08173 0.00048 0.00000 0.00480 0.00482 3.08655 D65 2.05141 0.00054 0.00000 0.00563 0.00587 2.05728 D66 2.55708 0.00086 0.00000 0.00489 0.00511 2.56219 D67 -2.73016 0.00059 0.00000 0.00249 0.00253 -2.72762 D68 2.52271 0.00065 0.00000 0.00332 0.00358 2.52629 D69 3.02838 0.00097 0.00000 0.00258 0.00283 3.03120 D70 0.92995 0.00042 0.00000 -0.01060 -0.01036 0.91959 D71 -0.96516 -0.00001 0.00000 0.02202 0.02157 -0.94359 D72 -2.57490 -0.00072 0.00000 -0.00450 -0.00465 -2.57955 D73 -3.04218 -0.00087 0.00000 -0.00420 -0.00420 -3.04638 D74 -2.11176 -0.00167 0.00000 -0.02694 -0.02698 -2.13875 D75 1.98094 -0.00077 0.00000 -0.01102 -0.01098 1.96996 D76 -3.05455 -0.00023 0.00000 -0.00436 -0.00436 -3.05891 D77 2.76134 -0.00037 0.00000 -0.00406 -0.00390 2.75744 D78 -2.59142 -0.00117 0.00000 -0.02679 -0.02669 -2.61810 D79 1.50128 -0.00027 0.00000 -0.01088 -0.01068 1.49060 D80 -2.02158 -0.00041 0.00000 -0.00649 -0.00680 -2.02838 D81 -2.48886 -0.00056 0.00000 -0.00619 -0.00635 -2.49521 D82 -1.55844 -0.00136 0.00000 -0.02893 -0.02913 -1.58757 D83 2.53426 -0.00046 0.00000 -0.01301 -0.01312 2.52113 D84 2.07409 -0.00059 0.00000 -0.00312 -0.00308 2.07101 D85 -2.06747 0.00056 0.00000 -0.00048 -0.00020 -2.06767 D86 0.49338 -0.00099 0.00000 -0.01236 -0.01277 0.48061 D87 0.13960 -0.00082 0.00000 -0.01253 -0.01281 0.12679 D88 1.47029 -0.00316 0.00000 -0.07630 -0.07673 1.39356 D89 -1.53105 -0.00012 0.00000 -0.00602 -0.00645 -1.53750 D90 2.13017 0.00232 0.00000 0.07131 0.07110 2.20127 D91 1.77639 0.00249 0.00000 0.07114 0.07105 1.84744 D92 3.10708 0.00015 0.00000 0.00737 0.00713 3.11421 D93 0.10574 0.00319 0.00000 0.07765 0.07741 0.18316 D94 -1.18096 -0.00251 0.00000 -0.05756 -0.05739 -1.23836 D95 -1.53474 -0.00233 0.00000 -0.05773 -0.05744 -1.59218 D96 -0.20405 -0.00467 0.00000 -0.12150 -0.12136 -0.32541 D97 3.07780 -0.00163 0.00000 -0.05122 -0.05108 3.02672 D98 -0.44587 0.00086 0.00000 0.00922 0.00933 -0.43654 D99 -2.18126 -0.00164 0.00000 -0.05014 -0.05018 -2.23144 D100 1.21795 0.00257 0.00000 0.05804 0.05778 1.27573 D101 -0.08262 0.00063 0.00000 0.00781 0.00790 -0.07472 D102 -1.81801 -0.00188 0.00000 -0.05155 -0.05161 -1.86962 D103 1.58120 0.00234 0.00000 0.05663 0.05635 1.63755 D104 -1.42586 0.00303 0.00000 0.06911 0.06942 -1.35643 D105 3.12194 0.00052 0.00000 0.00975 0.00992 3.13186 D106 0.23796 0.00473 0.00000 0.11792 0.11788 0.35584 D107 1.57561 -0.00002 0.00000 -0.00122 -0.00097 1.57464 D108 -0.15978 -0.00253 0.00000 -0.06058 -0.06047 -0.22026 D109 -3.04376 0.00168 0.00000 0.04759 0.04748 -2.99628 Item Value Threshold Converged? Maximum Force 0.004732 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.072518 0.001800 NO RMS Displacement 0.012007 0.001200 NO Predicted change in Energy=-8.660043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857496 0.265504 1.386305 2 6 0 -0.357588 -0.395896 1.364167 3 1 0 1.691180 -0.145070 1.924089 4 1 0 0.894382 1.314966 1.171984 5 6 0 -1.435230 0.134614 0.686887 6 1 0 -0.409515 -1.408246 1.720312 7 1 0 -2.373872 -0.383719 0.648336 8 1 0 -1.445716 1.174511 0.430286 9 6 0 -0.795082 -0.365315 -1.301693 10 6 0 0.395320 0.327159 -1.260266 11 1 0 -1.661851 0.051474 -1.776538 12 1 0 -0.806117 -1.419847 -1.111042 13 6 0 1.499498 -0.202394 -0.618482 14 1 0 0.409341 1.359993 -1.557021 15 1 0 2.427563 0.336951 -0.596483 16 1 0 1.553896 -1.258237 -0.437445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383607 0.000000 3 H 1.073691 2.138662 0.000000 4 H 1.071758 2.128711 1.825446 0.000000 5 C 2.400606 1.378935 3.373919 2.656246 0.000000 6 H 2.125633 1.074425 2.459687 3.068663 2.121432 7 H 3.377547 2.139618 4.267218 3.720380 1.072942 8 H 2.654251 2.126578 3.716565 2.458842 1.071140 9 C 3.217806 2.701693 4.078686 3.434635 2.148062 10 C 2.687330 2.824417 3.470212 2.672203 2.679439 11 H 4.049258 3.430054 4.997608 4.101771 2.475224 12 H 3.441621 2.715937 4.132018 3.947545 2.458594 13 C 2.156448 2.723438 2.550431 2.423700 3.229581 14 H 3.172052 3.493517 4.003305 2.772140 3.152637 15 H 2.530151 3.484004 2.669810 2.536658 4.075432 16 H 2.476453 2.764635 2.614351 3.105897 3.484111 6 7 8 9 10 6 H 0.000000 7 H 2.461196 0.000000 8 H 3.067330 1.826774 0.000000 9 C 3.220075 2.509089 2.407102 0.000000 10 C 3.541643 3.437519 2.639201 1.377786 0.000000 11 H 3.990876 2.564446 2.485558 1.072604 2.138806 12 H 2.859020 2.574263 3.084716 1.071684 2.125499 13 C 3.250903 4.079302 3.416149 2.399671 1.382579 14 H 4.367446 3.956059 2.724890 2.119555 1.074711 15 H 4.057372 5.012257 4.093660 3.372824 2.137924 16 H 2.921199 4.167860 3.958395 2.657429 2.129040 11 12 13 14 15 11 H 0.000000 12 H 1.827553 0.000000 13 C 3.376340 2.653426 0.000000 14 H 2.459724 3.066552 2.123759 0.000000 15 H 4.265834 3.715884 1.073630 2.458143 0.000000 16 H 3.721497 2.459575 1.072631 3.068971 1.825709 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 -0.988615 1.242125 -0.258856 2 6 0 -1.384358 0.050076 0.321467 3 1 0 -1.235050 2.180159 0.201766 4 1 0 -0.744489 1.269107 -1.302091 5 6 0 -1.082695 -1.156590 -0.273863 6 1 0 -1.766304 0.057745 1.325682 7 1 0 -1.368355 -2.084930 0.181975 8 1 0 -0.814424 -1.188726 -1.310366 9 6 0 0.990907 -1.236638 0.281056 10 6 0 1.361226 -0.059658 -0.332031 11 1 0 1.167241 -2.184800 -0.188385 12 1 0 0.777459 -1.247336 1.331214 13 6 0 1.101805 1.160411 0.264339 14 1 0 1.675246 -0.082314 -1.359593 15 1 0 1.400225 2.074595 -0.213043 16 1 0 0.918830 1.208148 1.320169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5792651 3.8981348 2.4485916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7511626225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.611235801 A.U. after 13 cycles Convg = 0.1565D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002659081 -0.010698268 -0.015694359 2 6 -0.004818749 0.011690684 0.017194103 3 1 -0.000142873 0.001832546 0.001411269 4 1 -0.000205918 0.001202965 0.007427260 5 6 0.008007989 -0.011026422 -0.014239263 6 1 0.000128399 -0.000293669 -0.000145913 7 1 -0.001663182 0.002165451 0.003435783 8 1 -0.004739784 0.001632477 0.007330556 9 6 -0.003446209 0.010743091 0.016209662 10 6 0.007604601 -0.011982750 -0.020186333 11 1 0.001069479 -0.002342452 -0.005022527 12 1 -0.000211946 -0.001028872 -0.006359471 13 6 -0.008285280 0.009774750 0.014899463 14 1 0.000231613 0.000072530 -0.000437099 15 1 0.000951174 -0.001765792 -0.001719955 16 1 0.002861606 0.000023731 -0.004103175 ------------------------------------------------------------------- Cartesian Forces: Max 0.020186333 RMS 0.007722938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003310482 RMS 0.000939002 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 --- -0.02437 0.00297 0.00522 0.00641 0.00736 Eigenvalues --- 0.00856 0.00896 0.00964 0.01042 0.01127 Eigenvalues --- 0.01146 0.01173 0.01218 0.01255 0.01340 Eigenvalues --- 0.01482 0.01611 0.01798 0.01952 0.02170 Eigenvalues --- 0.03166 0.03349 0.03678 0.04435 0.05835 Eigenvalues --- 0.06010 0.06556 0.08037 0.16893 0.22545 Eigenvalues --- 0.24030 0.26291 0.27070 0.27856 0.28082 Eigenvalues --- 0.29259 0.31138 0.31643 0.32289 0.33168 Eigenvalues --- 0.40423 0.40467 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R6 R24 1 -0.30663 0.29772 0.19537 0.19271 -0.19066 R22 R7 R23 D92 R25 1 -0.17533 0.14448 -0.14397 0.13712 -0.13151 RFO step: Lambda0=2.285674548D-06 Lambda=-9.07785873D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.01179588 RMS(Int)= 0.00063575 Iteration 2 RMS(Cart)= 0.00032166 RMS(Int)= 0.00053677 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00053677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61464 -0.00113 0.00000 0.00153 0.00191 2.61655 R2 2.02898 -0.00008 0.00000 0.00148 0.00148 2.03046 R3 2.02533 -0.00012 0.00000 0.00169 0.00211 2.02744 R4 5.07832 0.00025 0.00000 0.00618 0.00563 5.08394 R5 4.07510 -0.00191 0.00000 -0.09437 -0.09424 3.98085 R6 4.78129 -0.00051 0.00000 -0.04217 -0.04223 4.73906 R7 4.67982 -0.00117 0.00000 -0.05297 -0.05286 4.62696 R8 2.60581 -0.00085 0.00000 0.00589 0.00636 2.61217 R9 2.03037 0.00022 0.00000 0.00101 0.00101 2.03138 R10 5.10546 0.00019 0.00000 -0.00707 -0.00734 5.09812 R11 5.33737 0.00199 0.00000 0.06236 0.06214 5.39951 R12 5.13238 0.00184 0.00000 0.05451 0.05450 5.18688 R13 5.14655 -0.00044 0.00000 -0.02138 -0.02169 5.12486 R14 5.22440 0.00103 0.00000 0.02519 0.02533 5.24973 R15 4.81962 -0.00059 0.00000 -0.05196 -0.05185 4.76777 R16 5.04973 0.00240 0.00000 0.08604 0.08615 5.13588 R17 4.58013 -0.00052 0.00000 -0.01833 -0.01846 4.56167 R18 2.02757 0.00000 0.00000 0.00204 0.00236 2.02993 R19 2.02416 -0.00010 0.00000 0.00222 0.00291 2.02707 R20 4.05925 -0.00153 0.00000 -0.08963 -0.08956 3.96969 R21 5.06341 0.00035 0.00000 0.00483 0.00431 5.06771 R22 4.67750 0.00089 0.00000 0.00826 0.00793 4.68543 R23 4.64607 -0.00066 0.00000 -0.03664 -0.03663 4.60944 R24 4.74149 0.00035 0.00000 -0.01692 -0.01701 4.72448 R25 4.54876 0.00004 0.00000 -0.00179 -0.00209 4.54668 R26 4.98737 0.00276 0.00000 0.09910 0.09918 5.08655 R27 2.60364 -0.00090 0.00000 0.00637 0.00688 2.61052 R28 2.02693 -0.00011 0.00000 0.00233 0.00286 2.02979 R29 2.02519 0.00004 0.00000 0.00179 0.00212 2.02731 R30 2.61270 -0.00129 0.00000 0.00197 0.00262 2.61532 R31 2.03091 0.00019 0.00000 0.00094 0.00094 2.03185 R32 2.02887 -0.00010 0.00000 0.00153 0.00162 2.03049 R33 2.02698 -0.00007 0.00000 0.00098 0.00113 2.02810 A1 2.10263 0.00004 0.00000 -0.00493 -0.00582 2.09681 A2 2.08875 0.00006 0.00000 -0.00575 -0.00755 2.08120 A3 2.14828 0.00091 0.00000 0.03181 0.03171 2.17999 A4 2.03519 -0.00095 0.00000 -0.01973 -0.02106 2.01412 A5 2.25957 0.00030 0.00000 0.01644 0.01623 2.27580 A6 1.49220 0.00047 0.00000 0.01486 0.01487 1.50707 A7 1.48592 0.00052 0.00000 0.01290 0.01285 1.49878 A8 1.36360 0.00057 0.00000 0.02995 0.03008 1.39368 A9 2.03258 0.00075 0.00000 0.04073 0.04068 2.07326 A10 0.84236 -0.00025 0.00000 0.00170 0.00149 0.84385 A11 0.84626 -0.00021 0.00000 0.00242 0.00219 0.84846 A12 0.74624 -0.00012 0.00000 0.00382 0.00358 0.74982 A13 2.10629 -0.00002 0.00000 -0.00199 -0.00362 2.10267 A14 2.08008 -0.00014 0.00000 -0.00412 -0.00422 2.07585 A15 1.72398 -0.00082 0.00000 -0.02134 -0.02152 1.70246 A16 1.91754 -0.00094 0.00000 -0.02735 -0.02759 1.88995 A17 2.08006 -0.00017 0.00000 -0.00506 -0.00521 2.07485 A18 1.71934 -0.00085 0.00000 -0.02241 -0.02258 1.69676 A19 1.91800 -0.00098 0.00000 -0.02826 -0.02838 1.88961 A20 1.90701 0.00008 0.00000 0.00249 0.00238 1.90939 A21 2.16772 -0.00037 0.00000 -0.00824 -0.00846 2.15926 A22 1.50964 0.00015 0.00000 0.00425 0.00424 1.51388 A23 1.91900 0.00009 0.00000 0.00170 0.00158 1.92058 A24 1.52631 0.00013 0.00000 0.00205 0.00200 1.52831 A25 0.91635 -0.00037 0.00000 0.00369 0.00337 0.91971 A26 1.01511 -0.00031 0.00000 0.00299 0.00275 1.01786 A27 0.78654 -0.00047 0.00000 -0.00929 -0.00949 0.77705 A28 0.78133 -0.00048 0.00000 -0.00774 -0.00788 0.77345 A29 1.01917 -0.00031 0.00000 0.00164 0.00127 1.02044 A30 0.93064 -0.00023 0.00000 0.00218 0.00192 0.93257 A31 2.11235 0.00007 0.00000 -0.00788 -0.00970 2.10266 A32 2.09303 0.00004 0.00000 -0.00713 -0.00971 2.08332 A33 2.15011 0.00082 0.00000 0.03031 0.02987 2.17998 A34 2.03962 -0.00095 0.00000 -0.01802 -0.02067 2.01894 A35 2.22216 0.00069 0.00000 0.03510 0.03502 2.25719 A36 1.43833 0.00085 0.00000 0.03611 0.03636 1.47469 A37 1.46273 0.00081 0.00000 0.02776 0.02803 1.49075 A38 1.36259 0.00071 0.00000 0.03591 0.03646 1.39905 A39 2.02766 0.00085 0.00000 0.04599 0.04588 2.07354 A40 0.85227 -0.00028 0.00000 -0.00169 -0.00210 0.85017 A41 0.84890 -0.00017 0.00000 0.00221 0.00186 0.85076 A42 0.75888 -0.00027 0.00000 -0.00115 -0.00165 0.75723 A43 0.84321 -0.00020 0.00000 0.00162 0.00134 0.84455 A44 0.85134 -0.00021 0.00000 0.00075 0.00034 0.85168 A45 2.17985 0.00103 0.00000 0.04981 0.04991 2.22975 A46 0.76035 -0.00029 0.00000 -0.00181 -0.00230 0.75805 A47 2.12230 0.00098 0.00000 0.03787 0.03762 2.15992 A48 1.40852 0.00110 0.00000 0.04750 0.04772 1.45624 A49 1.41825 0.00032 0.00000 0.01829 0.01854 1.43679 A50 1.42178 0.00113 0.00000 0.04109 0.04173 1.46351 A51 2.09287 0.00035 0.00000 0.02462 0.02425 2.11711 A52 2.11321 0.00012 0.00000 -0.00898 -0.01165 2.10156 A53 2.09221 0.00000 0.00000 -0.00612 -0.00816 2.08404 A54 2.04069 -0.00094 0.00000 -0.01759 -0.02002 2.02068 A55 0.92750 -0.00045 0.00000 -0.00023 -0.00043 0.92708 A56 1.04315 -0.00050 0.00000 -0.00673 -0.00703 1.03612 A57 1.73825 -0.00091 0.00000 -0.02848 -0.02842 1.70983 A58 1.86684 0.00027 0.00000 0.01561 0.01528 1.88212 A59 0.79352 -0.00057 0.00000 -0.01248 -0.01257 0.78095 A60 0.79685 -0.00054 0.00000 -0.01281 -0.01303 0.78383 A61 2.10143 -0.00008 0.00000 0.00911 0.00885 2.11028 A62 1.03876 -0.00048 0.00000 -0.00510 -0.00531 1.03345 A63 0.96254 -0.00048 0.00000 -0.00953 -0.00965 0.95288 A64 1.95467 -0.00119 0.00000 -0.03997 -0.03999 1.91469 A65 1.46423 0.00040 0.00000 0.01871 0.01864 1.48287 A66 1.75256 -0.00108 0.00000 -0.03300 -0.03297 1.71959 A67 1.85317 0.00030 0.00000 0.01734 0.01701 1.87017 A68 1.96356 -0.00134 0.00000 -0.04458 -0.04470 1.91886 A69 1.44791 0.00043 0.00000 0.02054 0.02053 1.46844 A70 2.10769 0.00005 0.00000 -0.00232 -0.00444 2.10325 A71 2.07829 -0.00023 0.00000 -0.00534 -0.00529 2.07300 A72 2.07813 -0.00019 0.00000 -0.00432 -0.00417 2.07396 A73 0.83267 -0.00014 0.00000 0.00540 0.00530 0.83797 A74 0.84523 -0.00015 0.00000 0.00290 0.00263 0.84787 A75 2.22713 0.00046 0.00000 0.02513 0.02504 2.25217 A76 0.74989 -0.00018 0.00000 0.00215 0.00184 0.75173 A77 2.11084 0.00127 0.00000 0.04520 0.04523 2.15608 A78 1.47396 0.00050 0.00000 0.01943 0.01936 1.49332 A79 1.42028 0.00024 0.00000 0.01232 0.01225 1.43254 A80 1.45673 0.00060 0.00000 0.01938 0.01955 1.47628 A81 2.09929 0.00032 0.00000 0.01938 0.01905 2.11834 A82 2.10303 0.00005 0.00000 -0.00631 -0.00778 2.09525 A83 2.08964 0.00003 0.00000 -0.00535 -0.00678 2.08286 A84 2.03443 -0.00093 0.00000 -0.01848 -0.01961 2.01481 D1 3.12932 0.00034 0.00000 0.01532 0.01540 -3.13847 D2 -0.20955 -0.00157 0.00000 -0.05022 -0.05007 -0.25961 D3 -2.26801 -0.00102 0.00000 -0.03612 -0.03599 -2.30400 D4 -1.90803 -0.00112 0.00000 -0.03697 -0.03687 -1.94491 D5 0.35477 0.00317 0.00000 0.11429 0.11404 0.46881 D6 -2.98409 0.00126 0.00000 0.04875 0.04858 -2.93552 D7 1.24063 0.00181 0.00000 0.06284 0.06265 1.30328 D8 1.60061 0.00170 0.00000 0.06200 0.06177 1.66238 D9 -1.30485 0.00178 0.00000 0.05787 0.05793 -1.24692 D10 1.63948 -0.00013 0.00000 -0.00767 -0.00753 1.63194 D11 -0.41899 0.00042 0.00000 0.00642 0.00654 -0.41245 D12 -0.05901 0.00031 0.00000 0.00558 0.00566 -0.05335 D13 2.57217 0.00040 0.00000 0.00124 0.00134 2.57351 D14 3.04016 0.00041 0.00000 0.00069 0.00055 3.04071 D15 2.10533 0.00109 0.00000 0.02539 0.02548 2.13081 D16 -2.00438 0.00050 0.00000 0.01200 0.01191 -1.99247 D17 3.08628 0.00026 0.00000 0.00527 0.00544 3.09172 D18 -2.72892 0.00026 0.00000 0.00472 0.00466 -2.72427 D19 2.61943 0.00094 0.00000 0.02942 0.02959 2.64902 D20 -1.49028 0.00035 0.00000 0.01603 0.01601 -1.47426 D21 2.06750 0.00021 0.00000 0.00187 0.00216 2.06967 D22 2.53549 0.00021 0.00000 0.00132 0.00138 2.53687 D23 1.60066 0.00089 0.00000 0.02602 0.02631 1.62697 D24 -2.50905 0.00030 0.00000 0.01263 0.01274 -2.49631 D25 3.11837 0.00009 0.00000 0.00682 0.00652 3.12489 D26 -0.32576 -0.00331 0.00000 -0.12376 -0.12338 -0.44914 D27 1.33667 -0.00179 0.00000 -0.06084 -0.06094 1.27573 D28 0.17404 0.00200 0.00000 0.07226 0.07184 0.24588 D29 3.01310 -0.00140 0.00000 -0.05833 -0.05806 2.95504 D30 -1.60765 0.00012 0.00000 0.00460 0.00438 -1.60327 D31 2.24403 0.00142 0.00000 0.05588 0.05554 2.29957 D32 -1.20009 -0.00198 0.00000 -0.07471 -0.07436 -1.27445 D33 0.46234 -0.00046 0.00000 -0.01178 -0.01192 0.45042 D34 1.89327 0.00148 0.00000 0.05502 0.05476 1.94804 D35 -1.55085 -0.00192 0.00000 -0.07557 -0.07513 -1.62599 D36 0.11158 -0.00040 0.00000 -0.01264 -0.01270 0.09888 D37 -2.63444 -0.00068 0.00000 -0.02175 -0.02161 -2.65605 D38 -1.59854 -0.00089 0.00000 -0.02552 -0.02572 -1.62425 D39 -2.15004 -0.00085 0.00000 -0.01353 -0.01359 -2.16364 D40 1.46346 -0.00012 0.00000 -0.00667 -0.00646 1.45700 D41 2.49936 -0.00032 0.00000 -0.01044 -0.01057 2.48879 D42 1.94785 -0.00029 0.00000 0.00155 0.00155 1.94941 D43 -3.06037 -0.00014 0.00000 -0.00550 -0.00543 -3.06580 D44 -2.02447 -0.00035 0.00000 -0.00927 -0.00953 -2.03401 D45 -2.57598 -0.00031 0.00000 0.00272 0.00259 -2.57339 D46 2.75830 -0.00017 0.00000 -0.00425 -0.00416 2.75414 D47 -2.48899 -0.00038 0.00000 -0.00802 -0.00826 -2.49725 D48 -3.04049 -0.00034 0.00000 0.00397 0.00386 -3.03664 D49 -2.43876 0.00007 0.00000 0.00311 0.00324 -2.43552 D50 2.43366 -0.00008 0.00000 -0.00247 -0.00260 2.43106 D51 3.12216 0.00006 0.00000 0.00197 0.00196 3.12412 D52 -3.11095 -0.00017 0.00000 -0.00698 -0.00692 -3.11787 D53 1.76147 -0.00033 0.00000 -0.01256 -0.01276 1.74872 D54 2.44997 -0.00019 0.00000 -0.00812 -0.00820 2.44178 D55 -1.73365 0.00023 0.00000 0.01065 0.01087 -1.72278 D56 3.13877 0.00008 0.00000 0.00507 0.00503 -3.13938 D57 -2.45591 0.00022 0.00000 0.00951 0.00959 -2.44632 D58 2.63396 0.00079 0.00000 0.02515 0.02508 2.65904 D59 1.60469 0.00090 0.00000 0.02622 0.02639 1.63108 D60 2.10960 0.00098 0.00000 0.02156 0.02167 2.13127 D61 -1.46122 0.00017 0.00000 0.00772 0.00758 -1.45364 D62 -2.49049 0.00027 0.00000 0.00879 0.00890 -2.48159 D63 -1.98558 0.00036 0.00000 0.00413 0.00418 -1.98141 D64 3.08655 0.00022 0.00000 0.00486 0.00485 3.09140 D65 2.05728 0.00032 0.00000 0.00593 0.00617 2.06345 D66 2.56219 0.00041 0.00000 0.00127 0.00144 2.56363 D67 -2.72762 0.00022 0.00000 0.00251 0.00251 -2.72511 D68 2.52629 0.00032 0.00000 0.00358 0.00383 2.53012 D69 3.03120 0.00041 0.00000 -0.00108 -0.00090 3.03031 D70 0.91959 0.00010 0.00000 -0.00844 -0.00832 0.91127 D71 -0.94359 0.00015 0.00000 0.01953 0.01916 -0.92443 D72 -2.57955 -0.00039 0.00000 -0.00074 -0.00083 -2.58038 D73 -3.04638 -0.00040 0.00000 0.00075 0.00084 -3.04554 D74 -2.13875 -0.00105 0.00000 -0.02136 -0.02142 -2.16016 D75 1.96996 -0.00045 0.00000 -0.00804 -0.00796 1.96200 D76 -3.05891 -0.00018 0.00000 -0.00672 -0.00668 -3.06560 D77 2.75744 -0.00018 0.00000 -0.00523 -0.00501 2.75243 D78 -2.61810 -0.00083 0.00000 -0.02735 -0.02727 -2.64538 D79 1.49060 -0.00023 0.00000 -0.01402 -0.01382 1.47678 D80 -2.02838 -0.00033 0.00000 -0.00859 -0.00891 -2.03728 D81 -2.49521 -0.00034 0.00000 -0.00710 -0.00724 -2.50244 D82 -1.58757 -0.00099 0.00000 -0.02921 -0.02949 -1.61706 D83 2.52113 -0.00039 0.00000 -0.01589 -0.01604 2.50510 D84 2.07101 -0.00034 0.00000 -0.00527 -0.00519 2.06582 D85 -2.06767 0.00033 0.00000 0.00206 0.00231 -2.06536 D86 0.48061 -0.00058 0.00000 -0.01446 -0.01491 0.46570 D87 0.12679 -0.00050 0.00000 -0.01460 -0.01489 0.11189 D88 1.39356 -0.00220 0.00000 -0.07715 -0.07747 1.31609 D89 -1.53750 -0.00018 0.00000 -0.01137 -0.01178 -1.54928 D90 2.20127 0.00170 0.00000 0.07073 0.07023 2.27150 D91 1.84744 0.00179 0.00000 0.07059 0.07025 1.91769 D92 3.11421 0.00009 0.00000 0.00803 0.00767 3.12188 D93 0.18316 0.00211 0.00000 0.07381 0.07336 0.25652 D94 -1.23836 -0.00167 0.00000 -0.06035 -0.06015 -1.29850 D95 -1.59218 -0.00159 0.00000 -0.06049 -0.06013 -1.65231 D96 -0.32541 -0.00329 0.00000 -0.12304 -0.12270 -0.44812 D97 3.02672 -0.00127 0.00000 -0.05726 -0.05702 2.96970 D98 -0.43654 0.00048 0.00000 0.00877 0.00899 -0.42755 D99 -2.23144 -0.00119 0.00000 -0.04682 -0.04666 -2.27809 D100 1.27573 0.00166 0.00000 0.05155 0.05139 1.32712 D101 -0.07472 0.00035 0.00000 0.00802 0.00813 -0.06659 D102 -1.86962 -0.00132 0.00000 -0.04757 -0.04752 -1.91713 D103 1.63755 0.00153 0.00000 0.05080 0.05053 1.68808 D104 -1.35643 0.00203 0.00000 0.07095 0.07113 -1.28530 D105 3.13186 0.00036 0.00000 0.01536 0.01548 -3.13585 D106 0.35584 0.00321 0.00000 0.11373 0.11353 0.46936 D107 1.57464 0.00001 0.00000 0.00505 0.00527 1.57991 D108 -0.22026 -0.00166 0.00000 -0.05054 -0.05038 -0.27063 D109 -2.99628 0.00119 0.00000 0.04783 0.04767 -2.94860 Item Value Threshold Converged? Maximum Force 0.003310 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.072914 0.001800 NO RMS Displacement 0.011817 0.001200 NO Predicted change in Energy=-5.424090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865345 0.255076 1.367054 2 6 0 -0.359631 -0.390268 1.378606 3 1 0 1.693358 -0.149256 1.919691 4 1 0 0.898342 1.313964 1.197575 5 6 0 -1.428485 0.121763 0.667181 6 1 0 -0.410544 -1.403209 1.734827 7 1 0 -2.374498 -0.387097 0.663765 8 1 0 -1.465460 1.173068 0.457335 9 6 0 -0.804941 -0.352544 -1.281931 10 6 0 0.402389 0.318792 -1.282355 11 1 0 -1.653045 0.053540 -1.801109 12 1 0 -0.817390 -1.413977 -1.126644 13 6 0 1.489934 -0.190917 -0.594743 14 1 0 0.422643 1.347160 -1.595605 15 1 0 2.424060 0.340057 -0.595664 16 1 0 1.561624 -1.249702 -0.434584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384618 0.000000 3 H 1.074475 2.136731 0.000000 4 H 1.072873 2.125953 1.815080 0.000000 5 C 2.401927 1.382299 3.374631 2.667731 0.000000 6 H 2.124397 1.074959 2.456212 3.063471 2.121701 7 H 3.376919 2.137919 4.263961 3.726935 1.074192 8 H 2.665137 2.124999 3.723595 2.481002 1.072681 9 C 3.190012 2.697810 4.066104 3.438950 2.100669 10 C 2.690307 2.857297 3.484073 2.717791 2.681718 11 H 4.052180 3.461282 5.008382 4.134049 2.479423 12 H 3.440330 2.744777 4.145303 3.973336 2.439210 13 C 2.106578 2.711961 2.522994 2.413929 3.194901 14 H 3.188413 3.532214 4.026324 2.833593 3.169933 15 H 2.507803 3.489993 2.664651 2.547944 4.060116 16 H 2.448481 2.778039 2.602104 3.110670 3.469230 6 7 8 9 10 6 H 0.000000 7 H 2.456984 0.000000 8 H 3.063012 1.817437 0.000000 9 C 3.218738 2.500087 2.405998 0.000000 10 C 3.567847 3.463634 2.691685 1.381426 0.000000 11 H 4.021041 2.605813 2.527667 1.074119 2.136417 12 H 2.890269 2.585466 3.101901 1.072804 2.124758 13 C 3.241661 4.068926 3.420772 2.400999 1.383967 14 H 4.398921 3.992042 2.794603 2.119988 1.075210 15 H 4.062653 5.014088 4.114740 3.372997 2.135217 16 H 2.935874 4.176543 3.978514 2.668992 2.126667 11 12 13 14 15 11 H 0.000000 12 H 1.818469 0.000000 13 C 3.375410 2.665058 0.000000 14 H 2.454418 3.062920 2.122855 0.000000 15 H 4.261218 3.723651 1.074489 2.453530 0.000000 16 H 3.728261 2.483071 1.073226 3.064137 1.815785 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 -0.995710 1.219452 -0.255330 2 6 0 -1.402073 0.020108 0.304679 3 1 0 -1.283471 2.150807 0.196629 4 1 0 -0.787839 1.263082 -1.306968 5 6 0 -1.032816 -1.182150 -0.268885 6 1 0 -1.791570 0.019423 1.306592 7 1 0 -1.335256 -2.112781 0.174225 8 1 0 -0.808095 -1.217817 -1.317157 9 6 0 0.996041 -1.215339 0.274670 10 6 0 1.387332 -0.027776 -0.312633 11 1 0 1.245894 -2.155431 -0.180887 12 1 0 0.807850 -1.243947 1.330451 13 6 0 1.046515 1.185087 0.260232 14 1 0 1.727120 -0.042127 -1.332640 15 1 0 1.350225 2.104438 -0.205688 16 1 0 0.879406 1.238067 1.319043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935018 3.9307249 2.4534000 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0227314328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.616598170 A.U. after 12 cycles Convg = 0.9827D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002003856 -0.005095233 -0.009181500 2 6 -0.002403396 0.006090479 0.008896459 3 1 -0.000041662 0.000622627 0.000475365 4 1 0.000057251 0.000430925 0.004271437 5 6 0.004072536 -0.005480687 -0.008902442 6 1 0.000113073 -0.000137928 -0.000055155 7 1 -0.000598647 0.000991172 0.001621486 8 1 -0.002992278 0.000428638 0.004167874 9 6 -0.002938033 0.005981653 0.009440379 10 6 0.004191463 -0.006756302 -0.010279079 11 1 0.000685353 -0.001322602 -0.002323182 12 1 -0.000411453 -0.000318888 -0.003581222 13 6 -0.004108348 0.005392375 0.008773383 14 1 0.000283396 -0.000123822 -0.000540035 15 1 0.000431677 -0.000835141 -0.000707862 16 1 0.001655212 0.000132735 -0.002075905 ------------------------------------------------------------------- Cartesian Forces: Max 0.010279079 RMS 0.004249074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001855389 RMS 0.000518187 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 --- -0.02426 0.00296 0.00532 0.00654 0.00735 Eigenvalues --- 0.00853 0.00894 0.00937 0.01037 0.01124 Eigenvalues --- 0.01141 0.01168 0.01214 0.01247 0.01414 Eigenvalues --- 0.01472 0.01603 0.01789 0.01944 0.02156 Eigenvalues --- 0.03144 0.03326 0.03655 0.04412 0.05757 Eigenvalues --- 0.05935 0.06444 0.07876 0.16773 0.22474 Eigenvalues --- 0.23935 0.26226 0.26982 0.27732 0.27869 Eigenvalues --- 0.29107 0.31055 0.31548 0.32138 0.33085 Eigenvalues --- 0.40422 0.40464 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R6 R24 1 -0.31001 0.29918 0.19511 0.19276 -0.19175 R22 R23 R7 D92 R25 1 -0.17640 -0.14508 0.14444 0.13451 -0.13308 RFO step: Lambda0=4.447681833D-08 Lambda=-3.98469096D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.01186093 RMS(Int)= 0.00054657 Iteration 2 RMS(Cart)= 0.00028237 RMS(Int)= 0.00043956 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00043956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61655 -0.00017 0.00000 0.00511 0.00549 2.62204 R2 2.03046 0.00011 0.00000 0.00146 0.00137 2.03183 R3 2.02744 -0.00014 0.00000 0.00218 0.00268 2.03012 R4 5.08394 0.00008 0.00000 -0.00964 -0.01016 5.07379 R5 3.98085 -0.00127 0.00000 -0.10496 -0.10493 3.87592 R6 4.73906 -0.00049 0.00000 -0.05838 -0.05835 4.68071 R7 4.62696 -0.00074 0.00000 -0.06721 -0.06711 4.55984 R8 2.61217 0.00004 0.00000 0.00810 0.00849 2.62066 R9 2.03138 0.00011 0.00000 0.00089 0.00089 2.03227 R10 5.09812 0.00007 0.00000 -0.02188 -0.02217 5.07595 R11 5.39951 0.00094 0.00000 0.03924 0.03911 5.43862 R12 5.18688 0.00102 0.00000 0.03738 0.03742 5.22430 R13 5.12486 -0.00025 0.00000 -0.03682 -0.03706 5.08780 R14 5.24973 0.00055 0.00000 0.00556 0.00569 5.25542 R15 4.76777 -0.00057 0.00000 -0.07421 -0.07397 4.69380 R16 5.13588 0.00140 0.00000 0.07605 0.07608 5.21196 R17 4.56167 -0.00034 0.00000 -0.02554 -0.02575 4.53591 R18 2.02993 0.00007 0.00000 0.00197 0.00215 2.03208 R19 2.02707 -0.00021 0.00000 0.00238 0.00311 2.03018 R20 3.96969 -0.00112 0.00000 -0.09569 -0.09571 3.87397 R21 5.06771 0.00020 0.00000 -0.00438 -0.00489 5.06282 R22 4.68543 0.00015 0.00000 -0.01412 -0.01433 4.67110 R23 4.60944 -0.00048 0.00000 -0.04906 -0.04905 4.56039 R24 4.72448 -0.00014 0.00000 -0.03838 -0.03829 4.68619 R25 4.54668 -0.00008 0.00000 -0.01064 -0.01098 4.53569 R26 5.08655 0.00167 0.00000 0.09494 0.09490 5.18145 R27 2.61052 0.00005 0.00000 0.00906 0.00951 2.62003 R28 2.02979 -0.00007 0.00000 0.00225 0.00267 2.03246 R29 2.02731 -0.00002 0.00000 0.00196 0.00224 2.02954 R30 2.61532 -0.00029 0.00000 0.00571 0.00630 2.62162 R31 2.03185 0.00004 0.00000 0.00073 0.00073 2.03258 R32 2.03049 0.00005 0.00000 0.00160 0.00165 2.03214 R33 2.02810 -0.00002 0.00000 0.00120 0.00127 2.02937 A1 2.09681 -0.00002 0.00000 -0.00896 -0.00944 2.08737 A2 2.08120 -0.00008 0.00000 -0.00572 -0.00724 2.07396 A3 2.17999 0.00051 0.00000 0.02978 0.02968 2.20967 A4 2.01412 -0.00049 0.00000 -0.01926 -0.02038 1.99374 A5 2.27580 0.00017 0.00000 0.01099 0.01084 2.28664 A6 1.50707 0.00019 0.00000 0.00964 0.00967 1.51674 A7 1.49878 0.00021 0.00000 0.00247 0.00243 1.50121 A8 1.39368 0.00040 0.00000 0.02888 0.02895 1.42263 A9 2.07326 0.00053 0.00000 0.04370 0.04363 2.11688 A10 0.84385 -0.00002 0.00000 0.00439 0.00424 0.84809 A11 0.84846 -0.00005 0.00000 0.00587 0.00575 0.85421 A12 0.74982 -0.00001 0.00000 0.00645 0.00628 0.75611 A13 2.10267 -0.00001 0.00000 -0.00240 -0.00378 2.09890 A14 2.07585 -0.00011 0.00000 -0.00576 -0.00589 2.06997 A15 1.70246 -0.00033 0.00000 -0.01750 -0.01767 1.68480 A16 1.88995 -0.00042 0.00000 -0.02063 -0.02085 1.86910 A17 2.07485 -0.00012 0.00000 -0.00571 -0.00585 2.06900 A18 1.69676 -0.00036 0.00000 -0.01584 -0.01602 1.68073 A19 1.88961 -0.00045 0.00000 -0.01962 -0.01975 1.86987 A20 1.90939 0.00001 0.00000 0.00021 0.00011 1.90950 A21 2.15926 -0.00021 0.00000 -0.01094 -0.01119 2.14807 A22 1.51388 0.00006 0.00000 0.00081 0.00082 1.51470 A23 1.92058 0.00001 0.00000 -0.00268 -0.00279 1.91779 A24 1.52831 0.00003 0.00000 -0.00364 -0.00369 1.52462 A25 0.91971 -0.00001 0.00000 0.00764 0.00735 0.92707 A26 1.01786 0.00000 0.00000 0.00890 0.00868 1.02654 A27 0.77705 -0.00018 0.00000 -0.00555 -0.00574 0.77131 A28 0.77345 -0.00020 0.00000 -0.00369 -0.00383 0.76961 A29 1.02044 -0.00001 0.00000 0.00736 0.00703 1.02747 A30 0.93257 0.00003 0.00000 0.00958 0.00936 0.94193 A31 2.10266 -0.00002 0.00000 -0.01200 -0.01301 2.08965 A32 2.08332 -0.00012 0.00000 -0.00717 -0.00919 2.07412 A33 2.17998 0.00043 0.00000 0.02707 0.02667 2.20665 A34 2.01894 -0.00053 0.00000 -0.02149 -0.02363 1.99531 A35 2.25719 0.00044 0.00000 0.02748 0.02741 2.28459 A36 1.47469 0.00043 0.00000 0.02995 0.03009 1.50478 A37 1.49075 0.00039 0.00000 0.01543 0.01569 1.50644 A38 1.39905 0.00052 0.00000 0.03152 0.03201 1.43106 A39 2.07354 0.00060 0.00000 0.04563 0.04541 2.11895 A40 0.85017 -0.00003 0.00000 0.00061 0.00033 0.85050 A41 0.85076 -0.00002 0.00000 0.00449 0.00425 0.85502 A42 0.75723 -0.00012 0.00000 0.00071 0.00030 0.75753 A43 0.84455 0.00002 0.00000 0.00420 0.00407 0.84863 A44 0.85168 -0.00006 0.00000 0.00360 0.00333 0.85501 A45 2.22975 0.00066 0.00000 0.04333 0.04345 2.27320 A46 0.75805 -0.00014 0.00000 -0.00004 -0.00047 0.75759 A47 2.15992 0.00055 0.00000 0.03811 0.03790 2.19782 A48 1.45624 0.00058 0.00000 0.04118 0.04125 1.49749 A49 1.43679 0.00024 0.00000 0.01023 0.01042 1.44721 A50 1.46351 0.00062 0.00000 0.03042 0.03104 1.49455 A51 2.11711 0.00024 0.00000 0.02039 0.01991 2.13703 A52 2.10156 0.00003 0.00000 -0.01251 -0.01445 2.08712 A53 2.08404 -0.00017 0.00000 -0.00683 -0.00836 2.07568 A54 2.02068 -0.00052 0.00000 -0.02150 -0.02337 1.99730 A55 0.92708 -0.00005 0.00000 0.00323 0.00308 0.93015 A56 1.03612 -0.00014 0.00000 -0.00196 -0.00224 1.03388 A57 1.70983 -0.00040 0.00000 -0.02368 -0.02366 1.68617 A58 1.88212 0.00015 0.00000 0.01763 0.01726 1.89938 A59 0.78095 -0.00025 0.00000 -0.00863 -0.00876 0.77219 A60 0.78383 -0.00025 0.00000 -0.00961 -0.00983 0.77400 A61 2.11028 0.00002 0.00000 0.01451 0.01421 2.12449 A62 1.03345 -0.00012 0.00000 -0.00059 -0.00078 1.03267 A63 0.95288 -0.00012 0.00000 -0.00317 -0.00329 0.94959 A64 1.91469 -0.00060 0.00000 -0.03453 -0.03458 1.88011 A65 1.48287 0.00025 0.00000 0.02036 0.02028 1.50315 A66 1.71959 -0.00046 0.00000 -0.02900 -0.02893 1.69066 A67 1.87017 0.00018 0.00000 0.02105 0.02067 1.89085 A68 1.91886 -0.00066 0.00000 -0.03877 -0.03887 1.87999 A69 1.46844 0.00030 0.00000 0.02460 0.02455 1.49299 A70 2.10325 0.00008 0.00000 -0.00305 -0.00507 2.09818 A71 2.07300 -0.00017 0.00000 -0.00534 -0.00509 2.06791 A72 2.07396 -0.00016 0.00000 -0.00512 -0.00480 2.06915 A73 0.83797 0.00005 0.00000 0.00842 0.00843 0.84639 A74 0.84787 -0.00003 0.00000 0.00608 0.00593 0.85379 A75 2.25217 0.00032 0.00000 0.02392 0.02396 2.27612 A76 0.75173 -0.00005 0.00000 0.00492 0.00465 0.75638 A77 2.15608 0.00072 0.00000 0.04459 0.04465 2.20072 A78 1.49332 0.00024 0.00000 0.01714 0.01707 1.51039 A79 1.43254 0.00015 0.00000 0.00584 0.00571 1.43824 A80 1.47628 0.00031 0.00000 0.01399 0.01419 1.49047 A81 2.11834 0.00020 0.00000 0.01647 0.01609 2.13444 A82 2.09525 0.00002 0.00000 -0.00980 -0.01097 2.08427 A83 2.08286 -0.00014 0.00000 -0.00553 -0.00658 2.07628 A84 2.01481 -0.00046 0.00000 -0.01843 -0.01937 1.99545 D1 -3.13847 0.00024 0.00000 0.01910 0.01918 -3.11929 D2 -0.25961 -0.00080 0.00000 -0.04168 -0.04146 -0.30108 D3 -2.30400 -0.00053 0.00000 -0.02739 -0.02720 -2.33120 D4 -1.94491 -0.00058 0.00000 -0.02811 -0.02797 -1.97288 D5 0.46881 0.00177 0.00000 0.10573 0.10550 0.57431 D6 -2.93552 0.00073 0.00000 0.04495 0.04485 -2.89066 D7 1.30328 0.00099 0.00000 0.05924 0.05912 1.36240 D8 1.66238 0.00095 0.00000 0.05852 0.05834 1.72072 D9 -1.24692 0.00093 0.00000 0.05021 0.05016 -1.19676 D10 1.63194 -0.00011 0.00000 -0.01058 -0.01049 1.62145 D11 -0.41245 0.00016 0.00000 0.00372 0.00378 -0.40867 D12 -0.05335 0.00011 0.00000 0.00299 0.00300 -0.05035 D13 2.57351 0.00012 0.00000 -0.00635 -0.00625 2.56726 D14 3.04071 0.00003 0.00000 -0.00904 -0.00920 3.03151 D15 2.13081 0.00055 0.00000 0.01910 0.01912 2.14993 D16 -1.99247 0.00023 0.00000 0.00851 0.00846 -1.98401 D17 3.09172 0.00016 0.00000 0.00606 0.00620 3.09791 D18 -2.72427 0.00007 0.00000 0.00338 0.00325 -2.72102 D19 2.64902 0.00059 0.00000 0.03152 0.03157 2.68059 D20 -1.47426 0.00027 0.00000 0.02092 0.02091 -1.45335 D21 2.06967 0.00014 0.00000 0.00197 0.00223 2.07189 D22 2.53687 0.00004 0.00000 -0.00071 -0.00072 2.53615 D23 1.62697 0.00057 0.00000 0.02743 0.02760 1.65457 D24 -2.49631 0.00024 0.00000 0.01683 0.01694 -2.47938 D25 3.12489 0.00002 0.00000 -0.00239 -0.00266 3.12222 D26 -0.44914 -0.00186 0.00000 -0.11413 -0.11378 -0.56292 D27 1.27573 -0.00094 0.00000 -0.05749 -0.05751 1.21823 D28 0.24588 0.00106 0.00000 0.05836 0.05796 0.30384 D29 2.95504 -0.00082 0.00000 -0.05337 -0.05317 2.90188 D30 -1.60327 0.00010 0.00000 0.00326 0.00311 -1.60016 D31 2.29957 0.00077 0.00000 0.04170 0.04130 2.34087 D32 -1.27445 -0.00110 0.00000 -0.07004 -0.06982 -1.34428 D33 0.45042 -0.00019 0.00000 -0.01340 -0.01355 0.43687 D34 1.94804 0.00078 0.00000 0.03986 0.03957 1.98761 D35 -1.62599 -0.00109 0.00000 -0.07187 -0.07155 -1.69754 D36 0.09888 -0.00018 0.00000 -0.01524 -0.01528 0.08361 D37 -2.65605 -0.00036 0.00000 -0.02366 -0.02347 -2.67952 D38 -1.62425 -0.00053 0.00000 -0.02760 -0.02781 -1.65206 D39 -2.16364 -0.00040 0.00000 -0.00738 -0.00741 -2.17105 D40 1.45700 -0.00007 0.00000 -0.00816 -0.00791 1.44909 D41 2.48879 -0.00024 0.00000 -0.01211 -0.01224 2.47655 D42 1.94941 -0.00011 0.00000 0.00811 0.00815 1.95756 D43 -3.06580 -0.00006 0.00000 -0.01011 -0.00997 -3.07577 D44 -2.03401 -0.00024 0.00000 -0.01406 -0.01430 -2.04831 D45 -2.57339 -0.00010 0.00000 0.00616 0.00610 -2.56729 D46 2.75414 -0.00003 0.00000 -0.00823 -0.00808 2.74606 D47 -2.49725 -0.00021 0.00000 -0.01217 -0.01241 -2.50966 D48 -3.03664 -0.00007 0.00000 0.00805 0.00798 -3.02865 D49 -2.43552 0.00012 0.00000 0.00626 0.00639 -2.42914 D50 2.43106 -0.00012 0.00000 -0.00421 -0.00437 2.42669 D51 3.12412 0.00006 0.00000 0.00517 0.00515 3.12927 D52 -3.11787 -0.00014 0.00000 -0.00974 -0.00966 -3.12752 D53 1.74872 -0.00037 0.00000 -0.02021 -0.02041 1.72830 D54 2.44178 -0.00019 0.00000 -0.01083 -0.01089 2.43088 D55 -1.72278 0.00025 0.00000 0.01413 0.01437 -1.70841 D56 -3.13938 0.00001 0.00000 0.00366 0.00361 -3.13577 D57 -2.44632 0.00019 0.00000 0.01304 0.01313 -2.43319 D58 2.65904 0.00045 0.00000 0.02583 0.02569 2.68472 D59 1.63108 0.00053 0.00000 0.02606 0.02620 1.65728 D60 2.13127 0.00049 0.00000 0.01651 0.01655 2.14782 D61 -1.45364 0.00013 0.00000 0.00988 0.00970 -1.44394 D62 -2.48159 0.00021 0.00000 0.01011 0.01021 -2.47138 D63 -1.98141 0.00017 0.00000 0.00056 0.00056 -1.98085 D64 3.09140 0.00013 0.00000 0.00586 0.00583 3.09723 D65 2.06345 0.00021 0.00000 0.00609 0.00634 2.06979 D66 2.56363 0.00017 0.00000 -0.00346 -0.00331 2.56033 D67 -2.72511 0.00006 0.00000 0.00259 0.00257 -2.72254 D68 2.53012 0.00014 0.00000 0.00282 0.00308 2.53321 D69 3.03031 0.00010 0.00000 -0.00672 -0.00656 3.02374 D70 0.91127 -0.00002 0.00000 -0.00659 -0.00666 0.90462 D71 -0.92443 0.00010 0.00000 0.01709 0.01688 -0.90755 D72 -2.58038 -0.00012 0.00000 0.00680 0.00678 -2.57360 D73 -3.04554 -0.00005 0.00000 0.00928 0.00947 -3.03607 D74 -2.16016 -0.00051 0.00000 -0.01240 -0.01240 -2.17257 D75 1.96200 -0.00018 0.00000 -0.00116 -0.00109 1.96091 D76 -3.06560 -0.00009 0.00000 -0.01083 -0.01078 -3.07637 D77 2.75243 -0.00002 0.00000 -0.00835 -0.00809 2.74434 D78 -2.64538 -0.00048 0.00000 -0.03004 -0.02996 -2.67534 D79 1.47678 -0.00015 0.00000 -0.01879 -0.01865 1.45814 D80 -2.03728 -0.00024 0.00000 -0.01235 -0.01263 -2.04992 D81 -2.50244 -0.00017 0.00000 -0.00988 -0.00994 -2.51239 D82 -1.61706 -0.00063 0.00000 -0.03156 -0.03182 -1.64888 D83 2.50510 -0.00030 0.00000 -0.02031 -0.02050 2.48460 D84 2.06582 -0.00019 0.00000 -0.01206 -0.01197 2.05385 D85 -2.06536 0.00023 0.00000 0.01017 0.01034 -2.05502 D86 0.46570 -0.00033 0.00000 -0.01947 -0.02003 0.44567 D87 0.11189 -0.00030 0.00000 -0.02036 -0.02067 0.09122 D88 1.31609 -0.00127 0.00000 -0.07885 -0.07915 1.23694 D89 -1.54928 -0.00018 0.00000 -0.02268 -0.02308 -1.57236 D90 2.27150 0.00094 0.00000 0.05794 0.05735 2.32885 D91 1.91769 0.00098 0.00000 0.05705 0.05672 1.97441 D92 3.12188 0.00001 0.00000 -0.00143 -0.00177 3.12012 D93 0.25652 0.00110 0.00000 0.05473 0.05431 0.31083 D94 -1.29850 -0.00092 0.00000 -0.05521 -0.05512 -1.35362 D95 -1.65231 -0.00089 0.00000 -0.05610 -0.05575 -1.70806 D96 -0.44812 -0.00186 0.00000 -0.11458 -0.11424 -0.56235 D97 2.96970 -0.00077 0.00000 -0.05842 -0.05816 2.91154 D98 -0.42755 0.00026 0.00000 0.00950 0.00982 -0.41773 D99 -2.27809 -0.00066 0.00000 -0.04209 -0.04181 -2.31990 D100 1.32712 0.00087 0.00000 0.04427 0.04420 1.37132 D101 -0.06659 0.00019 0.00000 0.00806 0.00825 -0.05834 D102 -1.91713 -0.00074 0.00000 -0.04353 -0.04338 -1.96051 D103 1.68808 0.00079 0.00000 0.04283 0.04263 1.73071 D104 -1.28530 0.00118 0.00000 0.06954 0.06973 -1.21558 D105 -3.13585 0.00026 0.00000 0.01796 0.01810 -3.11775 D106 0.46936 0.00179 0.00000 0.10432 0.10411 0.57347 D107 1.57991 0.00010 0.00000 0.01331 0.01357 1.59348 D108 -0.27063 -0.00083 0.00000 -0.03827 -0.03806 -0.30869 D109 -2.94860 0.00070 0.00000 0.04809 0.04795 -2.90065 Item Value Threshold Converged? Maximum Force 0.001855 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.070755 0.001800 NO RMS Displacement 0.011861 0.001200 NO Predicted change in Energy=-2.434965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874637 0.247976 1.344664 2 6 0 -0.360090 -0.383606 1.386720 3 1 0 1.697180 -0.155967 1.907074 4 1 0 0.906951 1.314581 1.220501 5 6 0 -1.423268 0.110371 0.645888 6 1 0 -0.407641 -1.398062 1.740512 7 1 0 -2.371513 -0.396138 0.670803 8 1 0 -1.491646 1.169655 0.480314 9 6 0 -0.816366 -0.339111 -1.259949 10 6 0 0.408772 0.308807 -1.298843 11 1 0 -1.646197 0.060448 -1.815373 12 1 0 -0.836200 -1.405899 -1.137389 13 6 0 1.481014 -0.180722 -0.567228 14 1 0 0.438189 1.330742 -1.633047 15 1 0 2.419217 0.344345 -0.589279 16 1 0 1.570663 -1.240968 -0.421971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387521 0.000000 3 H 1.075199 2.134233 0.000000 4 H 1.074294 2.125291 1.805092 0.000000 5 C 2.405741 1.386792 3.376200 2.685186 0.000000 6 H 2.123764 1.075431 2.449656 3.058921 2.122515 7 H 3.377345 2.135068 4.259144 3.738590 1.075333 8 H 2.682515 2.124761 3.736513 2.514388 1.074325 9 C 3.160407 2.686080 4.047405 3.443421 2.050019 10 C 2.684932 2.877992 3.486246 2.758053 2.679128 11 H 4.046678 3.479175 5.008155 4.160282 2.471841 12 H 3.438438 2.764578 4.153204 3.999904 2.413255 13 C 2.051050 2.692348 2.483850 2.400303 3.160892 14 H 3.198380 3.563037 4.040770 2.891839 3.185572 15 H 2.476924 3.486981 2.646399 2.550218 4.042904 16 H 2.412966 2.781050 2.572486 3.109510 3.453992 6 7 8 9 10 6 H 0.000000 7 H 2.450494 0.000000 8 H 3.058813 1.806145 0.000000 9 C 3.207990 2.479825 2.400186 0.000000 10 C 3.580169 3.479430 2.741906 1.386461 0.000000 11 H 4.038019 2.629757 2.554292 1.075530 2.133397 12 H 2.909646 2.578053 3.111279 1.073988 2.125145 13 C 3.220963 4.052294 3.428931 2.404767 1.387300 14 H 4.420713 4.022966 2.866445 2.121678 1.075597 15 H 4.056481 5.008714 4.137634 3.374301 2.132283 16 H 2.935081 4.177157 4.000370 2.685788 2.126193 11 12 13 14 15 11 H 0.000000 12 H 1.807189 0.000000 13 C 3.375719 2.682466 0.000000 14 H 2.447765 3.059240 2.123200 0.000000 15 H 4.255760 3.736512 1.075363 2.446815 0.000000 16 H 3.739444 2.516350 1.073898 3.059884 1.805893 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 -0.989403 1.205760 -0.253413 2 6 0 -1.412128 0.000476 0.288628 3 1 0 -1.305638 2.130027 0.195783 4 1 0 -0.818429 1.265938 -1.312306 5 6 0 -0.991224 -1.199958 -0.263631 6 1 0 -1.805032 -0.004160 1.289705 7 1 0 -1.309669 -2.129060 0.174208 8 1 0 -0.810062 -1.248420 -1.321461 9 6 0 0.989013 -1.203295 0.266678 10 6 0 1.406598 -0.005241 -0.292396 11 1 0 1.296284 -2.132754 -0.178804 12 1 0 0.823176 -1.252037 1.326665 13 6 0 0.997310 1.201435 0.256255 14 1 0 1.775823 -0.011752 -1.302613 15 1 0 1.310858 2.122924 -0.200857 16 1 0 0.841693 1.264227 1.316961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5999442 3.9866841 2.4648821 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4603658742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618981465 A.U. after 12 cycles Convg = 0.9332D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000752641 -0.000685990 -0.003135652 2 6 -0.000599568 0.001994275 0.002228097 3 1 0.000074800 -0.000260350 0.000045862 4 1 0.000119551 -0.000255678 0.001377767 5 6 0.000996046 -0.000908195 -0.002980060 6 1 0.000057513 -0.000059079 0.000010819 7 1 0.000063237 -0.000172238 0.000209005 8 1 -0.001057556 -0.000374475 0.001267670 9 6 -0.001413573 0.001917775 0.002728898 10 6 0.001100041 -0.002793833 -0.002319474 11 1 0.000192619 -0.000223795 -0.000264646 12 1 -0.000296488 0.000133048 -0.001061769 13 6 -0.000909142 0.001882205 0.002916048 14 1 0.000226061 -0.000178444 -0.000389392 15 1 0.000161631 -0.000105252 -0.000024218 16 1 0.000532187 0.000090025 -0.000608954 ------------------------------------------------------------------- Cartesian Forces: Max 0.003135652 RMS 0.001279544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000568290 RMS 0.000174385 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 --- -0.02412 0.00295 0.00546 0.00670 0.00735 Eigenvalues --- 0.00849 0.00882 0.00898 0.01032 0.01120 Eigenvalues --- 0.01134 0.01163 0.01209 0.01237 0.01460 Eigenvalues --- 0.01490 0.01595 0.01778 0.01935 0.02147 Eigenvalues --- 0.03122 0.03302 0.03631 0.04377 0.05665 Eigenvalues --- 0.05848 0.06320 0.07701 0.16632 0.22385 Eigenvalues --- 0.23820 0.26144 0.26862 0.27499 0.27695 Eigenvalues --- 0.28927 0.30969 0.31450 0.31967 0.32998 Eigenvalues --- 0.40421 0.40462 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R6 R24 1 -0.31229 0.30168 0.19524 0.19312 -0.19221 R22 R23 R7 R25 R17 1 -0.17718 -0.14563 0.14496 -0.13486 0.13307 RFO step: Lambda0=1.759807725D-08 Lambda=-6.12738383D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00795910 RMS(Int)= 0.00015608 Iteration 2 RMS(Cart)= 0.00008103 RMS(Int)= 0.00011039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62204 0.00015 0.00000 0.00308 0.00321 2.62524 R2 2.03183 0.00023 0.00000 0.00099 0.00094 2.03277 R3 2.03012 -0.00029 0.00000 0.00057 0.00071 2.03083 R4 5.07379 -0.00005 0.00000 -0.01395 -0.01405 5.05974 R5 3.87592 -0.00049 0.00000 -0.05653 -0.05649 3.81943 R6 4.68071 -0.00023 0.00000 -0.03720 -0.03716 4.64355 R7 4.55984 -0.00025 0.00000 -0.03935 -0.03930 4.52055 R8 2.62066 0.00019 0.00000 0.00523 0.00541 2.62607 R9 2.03227 0.00006 0.00000 0.00064 0.00064 2.03291 R10 5.07595 0.00000 0.00000 -0.02001 -0.02016 5.05580 R11 5.43862 0.00010 0.00000 0.00357 0.00351 5.44213 R12 5.22430 0.00029 0.00000 0.01274 0.01272 5.23702 R13 5.08780 -0.00008 0.00000 -0.02813 -0.02816 5.05964 R14 5.25542 0.00018 0.00000 -0.00839 -0.00836 5.24706 R15 4.69380 -0.00026 0.00000 -0.04888 -0.04876 4.64504 R16 5.21196 0.00044 0.00000 0.03372 0.03365 5.24561 R17 4.53591 -0.00020 0.00000 -0.01577 -0.01583 4.52008 R18 2.03208 0.00011 0.00000 0.00073 0.00073 2.03282 R19 2.03018 -0.00033 0.00000 0.00082 0.00104 2.03122 R20 3.87397 -0.00043 0.00000 -0.05608 -0.05610 3.81787 R21 5.06282 0.00002 0.00000 -0.00779 -0.00799 5.05483 R22 4.67110 -0.00016 0.00000 -0.02493 -0.02493 4.64617 R23 4.56039 -0.00022 0.00000 -0.03801 -0.03798 4.52241 R24 4.68619 -0.00022 0.00000 -0.03891 -0.03878 4.64741 R25 4.53569 -0.00014 0.00000 -0.01409 -0.01417 4.52153 R26 5.18145 0.00054 0.00000 0.05252 0.05240 5.23385 R27 2.62003 0.00019 0.00000 0.00569 0.00585 2.62589 R28 2.03246 -0.00005 0.00000 0.00072 0.00082 2.03328 R29 2.02954 -0.00010 0.00000 0.00086 0.00089 2.03044 R30 2.62162 0.00008 0.00000 0.00332 0.00346 2.62508 R31 2.03258 -0.00004 0.00000 0.00043 0.00043 2.03302 R32 2.03214 0.00013 0.00000 0.00096 0.00097 2.03311 R33 2.02937 -0.00004 0.00000 0.00064 0.00062 2.02999 A1 2.08737 -0.00002 0.00000 -0.00760 -0.00760 2.07978 A2 2.07396 -0.00007 0.00000 -0.00008 -0.00038 2.07358 A3 2.20967 0.00017 0.00000 0.01274 0.01269 2.22236 A4 1.99374 -0.00012 0.00000 -0.00826 -0.00846 1.98528 A5 2.28664 0.00003 0.00000 0.00135 0.00132 2.28796 A6 1.51674 -0.00001 0.00000 0.00201 0.00203 1.51877 A7 1.50121 0.00001 0.00000 -0.00646 -0.00647 1.49474 A8 1.42263 0.00017 0.00000 0.01278 0.01278 1.43540 A9 2.11688 0.00023 0.00000 0.02297 0.02290 2.13978 A10 0.84809 0.00008 0.00000 0.00366 0.00365 0.85174 A11 0.85421 -0.00001 0.00000 0.00476 0.00477 0.85897 A12 0.75611 0.00003 0.00000 0.00458 0.00455 0.76066 A13 2.09890 0.00003 0.00000 0.00167 0.00134 2.10024 A14 2.06997 -0.00006 0.00000 -0.00542 -0.00548 2.06449 A15 1.68480 -0.00003 0.00000 -0.00531 -0.00532 1.67948 A16 1.86910 -0.00007 0.00000 -0.00400 -0.00404 1.86506 A17 2.06900 -0.00006 0.00000 -0.00461 -0.00462 2.06438 A18 1.68073 -0.00002 0.00000 -0.00336 -0.00341 1.67732 A19 1.86987 -0.00007 0.00000 -0.00473 -0.00475 1.86511 A20 1.90950 -0.00003 0.00000 -0.00132 -0.00136 1.90814 A21 2.14807 -0.00011 0.00000 -0.00921 -0.00929 2.13878 A22 1.51470 0.00000 0.00000 -0.00161 -0.00159 1.51311 A23 1.91779 -0.00004 0.00000 -0.00628 -0.00634 1.91145 A24 1.52462 -0.00002 0.00000 -0.00756 -0.00760 1.51703 A25 0.92707 0.00010 0.00000 0.00696 0.00690 0.93397 A26 1.02654 0.00008 0.00000 0.00933 0.00928 1.03582 A27 0.77131 -0.00004 0.00000 -0.00048 -0.00049 0.77082 A28 0.76961 -0.00005 0.00000 0.00056 0.00054 0.77016 A29 1.02747 0.00008 0.00000 0.00853 0.00847 1.03594 A30 0.94193 0.00009 0.00000 0.01150 0.01146 0.95339 A31 2.08965 -0.00001 0.00000 -0.00893 -0.00896 2.08068 A32 2.07412 -0.00009 0.00000 -0.00139 -0.00179 2.07234 A33 2.20665 0.00011 0.00000 0.01404 0.01386 2.22051 A34 1.99531 -0.00013 0.00000 -0.01049 -0.01092 1.98439 A35 2.28459 0.00009 0.00000 0.00697 0.00686 2.29146 A36 1.50478 0.00006 0.00000 0.01223 0.01226 1.51704 A37 1.50644 0.00003 0.00000 -0.00541 -0.00532 1.50112 A38 1.43106 0.00021 0.00000 0.00999 0.01012 1.44118 A39 2.11895 0.00023 0.00000 0.02316 0.02293 2.14188 A40 0.85050 0.00006 0.00000 0.00205 0.00204 0.85254 A41 0.85502 -0.00001 0.00000 0.00440 0.00441 0.85942 A42 0.75753 -0.00003 0.00000 0.00265 0.00258 0.76011 A43 0.84863 0.00007 0.00000 0.00400 0.00405 0.85267 A44 0.85501 -0.00004 0.00000 0.00426 0.00427 0.85928 A45 2.27320 0.00018 0.00000 0.01718 0.01717 2.29037 A46 0.75759 -0.00005 0.00000 0.00240 0.00231 0.75990 A47 2.19782 0.00018 0.00000 0.02212 0.02196 2.21978 A48 1.49749 0.00012 0.00000 0.01888 0.01886 1.51635 A49 1.44721 0.00007 0.00000 -0.00485 -0.00482 1.44239 A50 1.49455 0.00016 0.00000 0.00501 0.00519 1.49974 A51 2.13703 0.00004 0.00000 0.00624 0.00595 2.14297 A52 2.08712 0.00007 0.00000 -0.00761 -0.00789 2.07923 A53 2.07568 -0.00015 0.00000 -0.00210 -0.00234 2.07334 A54 1.99730 -0.00014 0.00000 -0.01168 -0.01206 1.98524 A55 0.93015 0.00008 0.00000 0.00423 0.00423 0.93439 A56 1.03388 0.00001 0.00000 0.00268 0.00262 1.03650 A57 1.68617 -0.00002 0.00000 -0.00841 -0.00844 1.67773 A58 1.89938 0.00002 0.00000 0.01052 0.01038 1.90976 A59 0.77219 -0.00007 0.00000 -0.00192 -0.00194 0.77025 A60 0.77400 -0.00008 0.00000 -0.00300 -0.00304 0.77096 A61 2.12449 0.00002 0.00000 0.01200 0.01190 2.13639 A62 1.03267 0.00002 0.00000 0.00379 0.00376 1.03643 A63 0.94959 0.00003 0.00000 0.00436 0.00434 0.95393 A64 1.88011 -0.00014 0.00000 -0.01410 -0.01412 1.86598 A65 1.50315 0.00010 0.00000 0.01195 0.01191 1.51506 A66 1.69066 -0.00004 0.00000 -0.01122 -0.01116 1.67951 A67 1.89085 0.00005 0.00000 0.01562 0.01547 1.90631 A68 1.87999 -0.00016 0.00000 -0.01445 -0.01445 1.86553 A69 1.49299 0.00014 0.00000 0.01796 0.01792 1.51091 A70 2.09818 0.00016 0.00000 0.00174 0.00115 2.09933 A71 2.06791 -0.00011 0.00000 -0.00366 -0.00347 2.06444 A72 2.06915 -0.00013 0.00000 -0.00435 -0.00420 2.06496 A73 0.84639 0.00010 0.00000 0.00557 0.00561 0.85200 A74 0.85379 -0.00002 0.00000 0.00521 0.00522 0.85901 A75 2.27612 0.00011 0.00000 0.01079 0.01082 2.28695 A76 0.75638 0.00000 0.00000 0.00406 0.00401 0.76039 A77 2.20072 0.00023 0.00000 0.02147 0.02146 2.22218 A78 1.51039 0.00003 0.00000 0.00762 0.00760 1.51799 A79 1.43824 0.00006 0.00000 -0.00175 -0.00180 1.43644 A80 1.49047 0.00010 0.00000 0.00275 0.00280 1.49326 A81 2.13444 0.00006 0.00000 0.00631 0.00617 2.14061 A82 2.08427 0.00008 0.00000 -0.00580 -0.00599 2.07828 A83 2.07628 -0.00017 0.00000 -0.00180 -0.00195 2.07433 A84 1.99545 -0.00011 0.00000 -0.00898 -0.00915 1.98629 D1 -3.11929 0.00011 0.00000 0.01469 0.01473 -3.10456 D2 -0.30108 -0.00020 0.00000 -0.01515 -0.01508 -0.31616 D3 -2.33120 -0.00011 0.00000 -0.00788 -0.00781 -2.33900 D4 -1.97288 -0.00014 0.00000 -0.00893 -0.00889 -1.98177 D5 0.57431 0.00054 0.00000 0.04868 0.04869 0.62300 D6 -2.89066 0.00024 0.00000 0.01884 0.01888 -2.87179 D7 1.36240 0.00032 0.00000 0.02612 0.02615 1.38856 D8 1.72072 0.00030 0.00000 0.02506 0.02507 1.74579 D9 -1.19676 0.00023 0.00000 0.02134 0.02131 -1.17544 D10 1.62145 -0.00007 0.00000 -0.00850 -0.00850 1.61296 D11 -0.40867 0.00001 0.00000 -0.00123 -0.00122 -0.40989 D12 -0.05035 -0.00001 0.00000 -0.00228 -0.00231 -0.05265 D13 2.56726 -0.00005 0.00000 -0.01194 -0.01186 2.55540 D14 3.03151 -0.00016 0.00000 -0.01540 -0.01542 3.01609 D15 2.14993 0.00014 0.00000 0.00579 0.00572 2.15566 D16 -1.98401 0.00001 0.00000 0.00144 0.00147 -1.98254 D17 3.09791 0.00009 0.00000 0.00250 0.00253 3.10045 D18 -2.72102 -0.00002 0.00000 -0.00096 -0.00103 -2.72205 D19 2.68059 0.00027 0.00000 0.02023 0.02011 2.70070 D20 -1.45335 0.00015 0.00000 0.01588 0.01586 -1.43749 D21 2.07189 0.00008 0.00000 0.00018 0.00025 2.07214 D22 2.53615 -0.00003 0.00000 -0.00328 -0.00331 2.53283 D23 1.65457 0.00026 0.00000 0.01791 0.01783 1.67239 D24 -2.47938 0.00014 0.00000 0.01356 0.01357 -2.46580 D25 3.12222 -0.00007 0.00000 -0.01110 -0.01120 3.11102 D26 -0.56292 -0.00056 0.00000 -0.05615 -0.05617 -0.61909 D27 1.21823 -0.00026 0.00000 -0.03291 -0.03295 1.18528 D28 0.30384 0.00023 0.00000 0.01887 0.01876 0.32260 D29 2.90188 -0.00026 0.00000 -0.02618 -0.02620 2.87568 D30 -1.60016 0.00004 0.00000 -0.00293 -0.00298 -1.60314 D31 2.34087 0.00015 0.00000 0.00723 0.00710 2.34797 D32 -1.34428 -0.00034 0.00000 -0.03782 -0.03786 -1.38213 D33 0.43687 -0.00004 0.00000 -0.01457 -0.01464 0.42223 D34 1.98761 0.00014 0.00000 0.00534 0.00526 1.99287 D35 -1.69754 -0.00035 0.00000 -0.03971 -0.03970 -1.73724 D36 0.08361 -0.00005 0.00000 -0.01646 -0.01648 0.06713 D37 -2.67952 -0.00014 0.00000 -0.01786 -0.01779 -2.69731 D38 -1.65206 -0.00022 0.00000 -0.01854 -0.01861 -1.67067 D39 -2.17105 -0.00008 0.00000 0.00578 0.00578 -2.16527 D40 1.44909 -0.00005 0.00000 -0.00864 -0.00853 1.44056 D41 2.47655 -0.00013 0.00000 -0.00932 -0.00935 2.46720 D42 1.95756 0.00001 0.00000 0.01500 0.01504 1.97260 D43 -3.07577 -0.00005 0.00000 -0.01419 -0.01410 -3.08986 D44 -2.04831 -0.00013 0.00000 -0.01487 -0.01492 -2.06323 D45 -2.56729 0.00001 0.00000 0.00945 0.00947 -2.55782 D46 2.74606 -0.00001 0.00000 -0.01241 -0.01232 2.73374 D47 -2.50966 -0.00010 0.00000 -0.01309 -0.01315 -2.52281 D48 -3.02865 0.00005 0.00000 0.01123 0.01125 -3.01740 D49 -2.42914 0.00010 0.00000 0.00702 0.00704 -2.42210 D50 2.42669 -0.00009 0.00000 -0.00468 -0.00475 2.42194 D51 3.12927 0.00004 0.00000 0.00768 0.00767 3.13693 D52 -3.12752 -0.00006 0.00000 -0.00951 -0.00945 -3.13697 D53 1.72830 -0.00025 0.00000 -0.02121 -0.02124 1.70707 D54 2.43088 -0.00012 0.00000 -0.00885 -0.00882 2.42206 D55 -1.70841 0.00018 0.00000 0.00982 0.00988 -1.69853 D56 -3.13577 -0.00002 0.00000 -0.00188 -0.00190 -3.13768 D57 -2.43319 0.00012 0.00000 0.01048 0.01051 -2.42269 D58 2.68472 0.00017 0.00000 0.01663 0.01651 2.70123 D59 1.65728 0.00021 0.00000 0.01621 0.01617 1.67345 D60 2.14782 0.00013 0.00000 0.00711 0.00704 2.15485 D61 -1.44394 0.00008 0.00000 0.00740 0.00731 -1.43663 D62 -2.47138 0.00012 0.00000 0.00698 0.00697 -2.46441 D63 -1.98085 0.00003 0.00000 -0.00212 -0.00216 -1.98301 D64 3.09723 0.00007 0.00000 0.00304 0.00304 3.10027 D65 2.06979 0.00011 0.00000 0.00261 0.00270 2.07249 D66 2.56033 0.00002 0.00000 -0.00649 -0.00643 2.55389 D67 -2.72254 0.00000 0.00000 0.00007 0.00007 -2.72247 D68 2.53321 0.00004 0.00000 -0.00036 -0.00027 2.53293 D69 3.02374 -0.00004 0.00000 -0.00945 -0.00940 3.01434 D70 0.90462 -0.00006 0.00000 -0.00175 -0.00180 0.90281 D71 -0.90755 -0.00002 0.00000 0.00535 0.00536 -0.90219 D72 -2.57360 0.00004 0.00000 0.01393 0.01392 -2.55968 D73 -3.03607 0.00014 0.00000 0.01667 0.01672 -3.01935 D74 -2.17257 -0.00011 0.00000 0.00614 0.00613 -2.16644 D75 1.96091 0.00003 0.00000 0.01068 0.01063 1.97154 D76 -3.07637 -0.00007 0.00000 -0.01390 -0.01383 -3.09020 D77 2.74434 0.00002 0.00000 -0.01117 -0.01103 2.73331 D78 -2.67534 -0.00023 0.00000 -0.02169 -0.02162 -2.69696 D79 1.45814 -0.00009 0.00000 -0.01715 -0.01712 1.44102 D80 -2.04992 -0.00015 0.00000 -0.01334 -0.01337 -2.06328 D81 -2.51239 -0.00005 0.00000 -0.01060 -0.01057 -2.52295 D82 -1.64888 -0.00031 0.00000 -0.02112 -0.02116 -1.67004 D83 2.48460 -0.00016 0.00000 -0.01659 -0.01666 2.46794 D84 2.05385 -0.00008 0.00000 -0.01578 -0.01571 2.03814 D85 -2.05502 0.00015 0.00000 0.01603 0.01600 -2.03902 D86 0.44567 -0.00019 0.00000 -0.02122 -0.02151 0.42416 D87 0.09122 -0.00016 0.00000 -0.02208 -0.02225 0.06897 D88 1.23694 -0.00047 0.00000 -0.04881 -0.04907 1.18786 D89 -1.57236 -0.00016 0.00000 -0.02692 -0.02712 -1.59947 D90 2.32885 0.00020 0.00000 0.01806 0.01789 2.34674 D91 1.97441 0.00023 0.00000 0.01720 0.01715 1.99156 D92 3.12012 -0.00008 0.00000 -0.00953 -0.00967 3.11045 D93 0.31083 0.00023 0.00000 0.01236 0.01229 0.32312 D94 -1.35362 -0.00029 0.00000 -0.02869 -0.02873 -1.38234 D95 -1.70806 -0.00026 0.00000 -0.02954 -0.02947 -1.73753 D96 -0.56235 -0.00057 0.00000 -0.05627 -0.05629 -0.61864 D97 2.91154 -0.00026 0.00000 -0.03438 -0.03433 2.87721 D98 -0.41773 0.00016 0.00000 0.00571 0.00585 -0.41188 D99 -2.31990 -0.00016 0.00000 -0.01831 -0.01821 -2.33812 D100 1.37132 0.00027 0.00000 0.01728 0.01729 1.38861 D101 -0.05834 0.00011 0.00000 0.00380 0.00388 -0.05446 D102 -1.96051 -0.00021 0.00000 -0.02022 -0.02018 -1.98069 D103 1.73071 0.00021 0.00000 0.01537 0.01533 1.74604 D104 -1.21558 0.00044 0.00000 0.03720 0.03732 -1.17826 D105 -3.11775 0.00013 0.00000 0.01317 0.01326 -3.10449 D106 0.57347 0.00055 0.00000 0.04877 0.04877 0.62224 D107 1.59348 0.00014 0.00000 0.01542 0.01550 1.60897 D108 -0.30869 -0.00018 0.00000 -0.00860 -0.00856 -0.31726 D109 -2.90065 0.00025 0.00000 0.02699 0.02694 -2.87371 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.042910 0.001800 NO RMS Displacement 0.007946 0.001200 NO Predicted change in Energy=-3.275027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880421 0.248254 1.332403 2 6 0 -0.358627 -0.377599 1.387164 3 1 0 1.699662 -0.160746 1.896925 4 1 0 0.916461 1.317433 1.230054 5 6 0 -1.422142 0.104071 0.633456 6 1 0 -0.401481 -1.393629 1.738051 7 1 0 -2.365797 -0.411216 0.667650 8 1 0 -1.514353 1.165180 0.488881 9 6 0 -0.824414 -0.330079 -1.246961 10 6 0 0.412303 0.300974 -1.303328 11 1 0 -1.644537 0.073068 -1.814915 12 1 0 -0.855713 -1.398816 -1.140717 13 6 0 1.477678 -0.177258 -0.551024 14 1 0 0.450363 1.317628 -1.653142 15 1 0 2.416917 0.346516 -0.582711 16 1 0 1.576964 -1.237332 -0.408385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389220 0.000000 3 H 1.075696 2.131533 0.000000 4 H 1.074671 2.126891 1.800871 0.000000 5 C 2.410625 1.389657 3.378186 2.701341 0.000000 6 H 2.122170 1.075767 2.441320 3.056942 2.122495 7 H 3.378570 2.132502 4.254622 3.752032 1.075721 8 H 2.699486 2.126683 3.751075 2.545854 1.074876 9 C 3.145481 2.675413 4.035301 3.446816 2.020330 10 C 2.677497 2.879851 3.480244 2.775858 2.674900 11 H 4.038777 3.479940 5.001609 4.168812 2.458646 12 H 3.441414 2.771311 4.158128 4.017358 2.393157 13 C 2.021157 2.677448 2.458049 2.391925 3.145011 14 H 3.200311 3.573754 4.043429 2.920628 3.194922 15 H 2.457262 3.479712 2.630659 2.545617 4.034379 16 H 2.392171 2.776626 2.547263 3.106054 3.446655 6 7 8 9 10 6 H 0.000000 7 H 2.443242 0.000000 8 H 3.057190 1.800539 0.000000 9 C 3.196922 2.459305 2.392690 0.000000 10 C 3.575459 3.479915 2.769634 1.389559 0.000000 11 H 4.039797 2.630186 2.552868 1.075965 2.131726 12 H 2.914388 2.554584 3.108613 1.074462 2.126874 13 C 3.201666 4.038837 3.440319 2.409836 1.389133 14 H 4.424561 4.038036 2.910603 2.122493 1.075827 15 H 4.044430 5.001192 4.156128 3.377164 2.130690 16 H 2.923331 4.169615 4.016640 2.700544 2.126909 11 12 13 14 15 11 H 0.000000 12 H 1.800897 0.000000 13 C 3.377619 2.699011 0.000000 14 H 2.442070 3.057365 2.122433 0.000000 15 H 4.253059 3.750689 1.075878 2.440536 0.000000 16 H 3.751473 2.545645 1.074226 3.057200 1.801245 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 -0.980701 1.203290 -0.254942 2 6 0 -1.412614 -0.004079 0.279514 3 1 0 -1.305424 2.123208 0.198300 4 1 0 -0.826931 1.274362 -1.316178 5 6 0 -0.973185 -1.207319 -0.259245 6 1 0 -1.804074 -0.007054 1.281525 7 1 0 -1.296579 -2.131389 0.186500 8 1 0 -0.815844 -1.271464 -1.320605 9 6 0 0.979341 -1.202408 0.259744 10 6 0 1.412349 0.002592 -0.280025 11 1 0 1.306851 -2.124516 -0.187644 12 1 0 0.823211 -1.267804 1.320788 13 6 0 0.974942 1.207420 0.255470 14 1 0 1.801444 0.001330 -1.283025 15 1 0 1.295038 2.128511 -0.199110 16 1 0 0.821513 1.277837 1.316348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947273 4.0323410 2.4737427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7868131896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619310480 A.U. after 11 cycles Convg = 0.7383D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180222 0.000495885 -0.000008729 2 6 -0.000026571 0.000364759 -0.000012166 3 1 0.000047749 -0.000310735 0.000081488 4 1 -0.000031211 -0.000305964 0.000052787 5 6 0.000139423 0.000670192 -0.000212787 6 1 -0.000026162 0.000005423 0.000040358 7 1 0.000053676 -0.000476151 -0.000041672 8 1 -0.000019217 -0.000414614 0.000113273 9 6 -0.000270812 -0.000005003 0.000075602 10 6 -0.000021176 -0.000651704 0.000151666 11 1 0.000004817 0.000263289 0.000137698 12 1 0.000022339 0.000142851 -0.000107038 13 6 0.000215895 0.000203350 -0.000127372 14 1 0.000049312 -0.000099595 -0.000083145 15 1 0.000037481 0.000108117 0.000010951 16 1 0.000004679 0.000009900 -0.000070913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670192 RMS 0.000220681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000288273 RMS 0.000047495 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 --- -0.02406 0.00286 0.00558 0.00683 0.00735 Eigenvalues --- 0.00818 0.00852 0.00892 0.01028 0.01118 Eigenvalues --- 0.01130 0.01160 0.01206 0.01232 0.01456 Eigenvalues --- 0.01531 0.01593 0.01772 0.01929 0.02142 Eigenvalues --- 0.03114 0.03290 0.03618 0.04360 0.05614 Eigenvalues --- 0.05800 0.06256 0.07611 0.16556 0.22329 Eigenvalues --- 0.23754 0.26088 0.26782 0.27345 0.27618 Eigenvalues --- 0.28825 0.30929 0.31409 0.31879 0.32949 Eigenvalues --- 0.40420 0.40460 Eigenvectors required to have negative eigenvalues: R20 R5 R24 R15 R6 1 0.31562 -0.30042 0.19380 -0.19288 -0.19155 R22 R23 R7 R25 R17 1 0.17847 0.14756 -0.14348 0.13676 -0.13351 RFO step: Lambda0=3.091380523D-07 Lambda=-1.91414373D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218171 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 -0.00005 0.00000 0.00047 0.00047 2.62572 R2 2.03277 0.00014 0.00000 0.00054 0.00054 2.03331 R3 2.03083 -0.00023 0.00000 -0.00065 -0.00065 2.03018 R4 5.05974 -0.00002 0.00000 -0.00122 -0.00122 5.05852 R5 3.81943 0.00005 0.00000 -0.00137 -0.00137 3.81806 R6 4.64355 0.00006 0.00000 0.00065 0.00065 4.64421 R7 4.52055 0.00004 0.00000 0.00075 0.00075 4.52130 R8 2.62607 -0.00006 0.00000 -0.00046 -0.00044 2.62563 R9 2.03291 0.00001 0.00000 0.00016 0.00016 2.03306 R10 5.05580 -0.00002 0.00000 0.00125 0.00124 5.05704 R11 5.44213 -0.00007 0.00000 -0.00157 -0.00157 5.44056 R12 5.23702 0.00001 0.00000 0.00863 0.00862 5.24564 R13 5.05964 0.00004 0.00000 -0.00078 -0.00078 5.05886 R14 5.24706 0.00003 0.00000 0.00188 0.00188 5.24894 R15 4.64504 0.00007 0.00000 -0.00043 -0.00043 4.64461 R16 5.24561 -0.00001 0.00000 0.00254 0.00254 5.24815 R17 4.52008 -0.00004 0.00000 0.00076 0.00076 4.52084 R18 2.03282 0.00015 0.00000 0.00027 0.00027 2.03309 R19 2.03122 -0.00029 0.00000 -0.00091 -0.00090 2.03032 R20 3.81787 -0.00002 0.00000 -0.00107 -0.00107 3.81680 R21 5.05483 -0.00005 0.00000 0.00193 0.00192 5.05675 R22 4.64617 -0.00004 0.00000 -0.00366 -0.00366 4.64251 R23 4.52241 -0.00001 0.00000 -0.00081 -0.00080 4.52161 R24 4.64741 -0.00002 0.00000 -0.00423 -0.00423 4.64318 R25 4.52153 -0.00009 0.00000 -0.00079 -0.00079 4.52074 R26 5.23385 -0.00001 0.00000 0.01061 0.01060 5.24445 R27 2.62589 -0.00001 0.00000 -0.00039 -0.00037 2.62551 R28 2.03328 0.00002 0.00000 -0.00012 -0.00011 2.03317 R29 2.03044 -0.00012 0.00000 -0.00017 -0.00017 2.03027 R30 2.62508 0.00000 0.00000 0.00043 0.00043 2.62551 R31 2.03302 -0.00007 0.00000 0.00004 0.00004 2.03306 R32 2.03311 0.00003 0.00000 0.00025 0.00025 2.03336 R33 2.02999 -0.00004 0.00000 0.00013 0.00013 2.03012 A1 2.07978 -0.00001 0.00000 -0.00260 -0.00260 2.07718 A2 2.07358 -0.00002 0.00000 0.00096 0.00096 2.07455 A3 2.22236 0.00001 0.00000 -0.00008 -0.00009 2.22228 A4 1.98528 0.00003 0.00000 0.00078 0.00078 1.98606 A5 2.28796 -0.00003 0.00000 0.00048 0.00048 2.28844 A6 1.51877 -0.00002 0.00000 0.00174 0.00174 1.52052 A7 1.49474 -0.00002 0.00000 -0.00097 -0.00097 1.49377 A8 1.43540 0.00002 0.00000 0.00038 0.00038 1.43579 A9 2.13978 0.00001 0.00000 0.00109 0.00109 2.14087 A10 0.85174 0.00002 0.00000 -0.00005 -0.00005 0.85169 A11 0.85897 -0.00003 0.00000 0.00025 0.00025 0.85922 A12 0.76066 0.00000 0.00000 -0.00010 -0.00010 0.76056 A13 2.10024 0.00001 0.00000 0.00229 0.00228 2.10252 A14 2.06449 0.00000 0.00000 -0.00154 -0.00154 2.06294 A15 1.67948 0.00002 0.00000 0.00006 0.00007 1.67954 A16 1.86506 0.00000 0.00000 0.00086 0.00086 1.86592 A17 2.06438 0.00000 0.00000 -0.00120 -0.00120 2.06318 A18 1.67732 0.00001 0.00000 0.00151 0.00150 1.67883 A19 1.86511 -0.00001 0.00000 0.00083 0.00083 1.86594 A20 1.90814 -0.00002 0.00000 0.00076 0.00076 1.90890 A21 2.13878 -0.00003 0.00000 -0.00127 -0.00128 2.13751 A22 1.51311 0.00001 0.00000 0.00122 0.00122 1.51433 A23 1.91145 -0.00001 0.00000 -0.00172 -0.00173 1.90973 A24 1.51703 0.00000 0.00000 -0.00165 -0.00166 1.51537 A25 0.93397 0.00002 0.00000 0.00087 0.00087 0.93484 A26 1.03582 0.00000 0.00000 0.00145 0.00145 1.03727 A27 0.77082 -0.00003 0.00000 -0.00041 -0.00040 0.77042 A28 0.77016 -0.00002 0.00000 0.00014 0.00014 0.77030 A29 1.03594 -0.00001 0.00000 0.00125 0.00125 1.03719 A30 0.95339 -0.00001 0.00000 0.00231 0.00231 0.95570 A31 2.08068 -0.00004 0.00000 -0.00272 -0.00273 2.07796 A32 2.07234 -0.00002 0.00000 0.00172 0.00172 2.07406 A33 2.22051 0.00003 0.00000 0.00166 0.00164 2.22215 A34 1.98439 0.00005 0.00000 0.00130 0.00131 1.98569 A35 2.29146 -0.00005 0.00000 -0.00275 -0.00278 2.28868 A36 1.51704 -0.00002 0.00000 0.00174 0.00176 1.51880 A37 1.50112 -0.00004 0.00000 -0.00601 -0.00600 1.49511 A38 1.44118 0.00003 0.00000 -0.00352 -0.00352 1.43766 A39 2.14188 0.00002 0.00000 -0.00021 -0.00024 2.14164 A40 0.85254 0.00001 0.00000 -0.00031 -0.00031 0.85224 A41 0.85942 -0.00003 0.00000 -0.00013 -0.00013 0.85930 A42 0.76011 0.00000 0.00000 0.00044 0.00044 0.76054 A43 0.85267 0.00001 0.00000 -0.00059 -0.00058 0.85209 A44 0.85928 -0.00006 0.00000 0.00010 0.00011 0.85939 A45 2.29037 -0.00004 0.00000 -0.00214 -0.00215 2.28822 A46 0.75990 -0.00001 0.00000 0.00068 0.00068 0.76058 A47 2.21978 0.00003 0.00000 0.00216 0.00213 2.22191 A48 1.51635 -0.00001 0.00000 0.00209 0.00211 1.51846 A49 1.44239 0.00001 0.00000 -0.00421 -0.00420 1.43819 A50 1.49974 0.00000 0.00000 -0.00508 -0.00508 1.49467 A51 2.14297 -0.00002 0.00000 -0.00065 -0.00067 2.14230 A52 2.07923 0.00001 0.00000 -0.00100 -0.00100 2.07823 A53 2.07334 -0.00006 0.00000 0.00059 0.00060 2.07394 A54 1.98524 0.00005 0.00000 0.00031 0.00031 1.98555 A55 0.93439 -0.00001 0.00000 0.00059 0.00059 0.93498 A56 1.03650 -0.00004 0.00000 0.00099 0.00099 1.03750 A57 1.67773 0.00001 0.00000 0.00127 0.00126 1.67899 A58 1.90976 -0.00002 0.00000 -0.00001 -0.00001 1.90975 A59 0.77025 -0.00004 0.00000 0.00016 0.00017 0.77041 A60 0.77096 -0.00006 0.00000 -0.00041 -0.00040 0.77056 A61 2.13639 -0.00002 0.00000 0.00107 0.00106 2.13745 A62 1.03643 -0.00004 0.00000 0.00111 0.00111 1.03754 A63 0.95393 -0.00003 0.00000 0.00217 0.00217 0.95610 A64 1.86598 -0.00003 0.00000 0.00031 0.00030 1.86629 A65 1.51506 0.00003 0.00000 0.00027 0.00027 1.51532 A66 1.67951 0.00003 0.00000 0.00020 0.00020 1.67971 A67 1.90631 -0.00002 0.00000 0.00259 0.00259 1.90890 A68 1.86553 -0.00002 0.00000 0.00078 0.00078 1.86631 A69 1.51091 0.00004 0.00000 0.00333 0.00333 1.51424 A70 2.09933 0.00007 0.00000 0.00313 0.00312 2.10244 A71 2.06444 -0.00003 0.00000 -0.00119 -0.00118 2.06326 A72 2.06496 -0.00005 0.00000 -0.00189 -0.00189 2.06307 A73 0.85200 0.00000 0.00000 -0.00037 -0.00037 0.85163 A74 0.85901 -0.00006 0.00000 0.00028 0.00028 0.85928 A75 2.28695 -0.00002 0.00000 0.00122 0.00122 2.28817 A76 0.76039 -0.00001 0.00000 0.00016 0.00016 0.76055 A77 2.22218 0.00000 0.00000 -0.00008 -0.00008 2.22210 A78 1.51799 0.00000 0.00000 0.00232 0.00232 1.52031 A79 1.43644 0.00000 0.00000 -0.00032 -0.00032 1.43612 A80 1.49326 0.00003 0.00000 0.00019 0.00019 1.49346 A81 2.14061 -0.00004 0.00000 0.00064 0.00064 2.14124 A82 2.07828 0.00005 0.00000 -0.00103 -0.00103 2.07725 A83 2.07433 -0.00007 0.00000 0.00015 0.00015 2.07448 A84 1.98629 0.00003 0.00000 -0.00019 -0.00019 1.98610 D1 -3.10456 0.00003 0.00000 0.00117 0.00117 -3.10338 D2 -0.31616 0.00002 0.00000 -0.00053 -0.00053 -0.31669 D3 -2.33900 0.00003 0.00000 -0.00089 -0.00089 -2.33990 D4 -1.98177 0.00002 0.00000 -0.00192 -0.00192 -1.98369 D5 0.62300 0.00002 0.00000 0.00248 0.00248 0.62548 D6 -2.87179 0.00001 0.00000 0.00078 0.00078 -2.87101 D7 1.38856 0.00002 0.00000 0.00041 0.00042 1.38897 D8 1.74579 0.00001 0.00000 -0.00061 -0.00061 1.74518 D9 -1.17544 0.00000 0.00000 0.00111 0.00111 -1.17433 D10 1.61296 -0.00001 0.00000 -0.00059 -0.00059 1.61236 D11 -0.40989 0.00000 0.00000 -0.00096 -0.00095 -0.41084 D12 -0.05265 -0.00001 0.00000 -0.00198 -0.00198 -0.05464 D13 2.55540 -0.00003 0.00000 -0.00492 -0.00492 2.55048 D14 3.01609 -0.00009 0.00000 -0.00631 -0.00631 3.00978 D15 2.15566 -0.00001 0.00000 -0.00080 -0.00080 2.15485 D16 -1.98254 -0.00004 0.00000 -0.00151 -0.00151 -1.98405 D17 3.10045 0.00004 0.00000 -0.00068 -0.00067 3.09977 D18 -2.72205 -0.00002 0.00000 -0.00207 -0.00207 -2.72412 D19 2.70070 0.00006 0.00000 0.00345 0.00344 2.70415 D20 -1.43749 0.00003 0.00000 0.00274 0.00273 -1.43476 D21 2.07214 0.00003 0.00000 -0.00044 -0.00043 2.07170 D22 2.53283 -0.00002 0.00000 -0.00183 -0.00183 2.53100 D23 1.67239 0.00006 0.00000 0.00369 0.00368 1.67608 D24 -2.46580 0.00002 0.00000 0.00297 0.00298 -2.46283 D25 3.11102 -0.00005 0.00000 -0.00634 -0.00635 3.10468 D26 -0.61909 -0.00005 0.00000 -0.00536 -0.00536 -0.62445 D27 1.18528 0.00000 0.00000 -0.00770 -0.00771 1.17757 D28 0.32260 -0.00004 0.00000 -0.00457 -0.00457 0.31803 D29 2.87568 -0.00004 0.00000 -0.00359 -0.00359 2.87209 D30 -1.60314 0.00001 0.00000 -0.00593 -0.00593 -1.60908 D31 2.34797 -0.00006 0.00000 -0.00611 -0.00612 2.34186 D32 -1.38213 -0.00005 0.00000 -0.00513 -0.00514 -1.38727 D33 0.42223 -0.00001 0.00000 -0.00747 -0.00748 0.41475 D34 1.99287 -0.00005 0.00000 -0.00649 -0.00650 1.98637 D35 -1.73724 -0.00005 0.00000 -0.00551 -0.00552 -1.74275 D36 0.06713 0.00000 0.00000 -0.00785 -0.00786 0.05927 D37 -2.69731 -0.00006 0.00000 -0.00593 -0.00593 -2.70324 D38 -1.67067 -0.00004 0.00000 -0.00474 -0.00474 -1.67541 D39 -2.16527 0.00005 0.00000 0.00632 0.00631 -2.15896 D40 1.44056 -0.00005 0.00000 -0.00451 -0.00450 1.43606 D41 2.46720 -0.00003 0.00000 -0.00332 -0.00332 2.46388 D42 1.97260 0.00005 0.00000 0.00774 0.00773 1.98033 D43 -3.08986 -0.00006 0.00000 -0.00702 -0.00701 -3.09688 D44 -2.06323 -0.00004 0.00000 -0.00583 -0.00583 -2.06906 D45 -2.55782 0.00005 0.00000 0.00523 0.00522 -2.55260 D46 2.73374 -0.00004 0.00000 -0.00639 -0.00639 2.72735 D47 -2.52281 -0.00002 0.00000 -0.00520 -0.00520 -2.52801 D48 -3.01740 0.00006 0.00000 0.00585 0.00585 -3.01156 D49 -2.42210 0.00001 0.00000 0.00220 0.00220 -2.41990 D50 2.42194 -0.00003 0.00000 -0.00169 -0.00169 2.42024 D51 3.13693 0.00000 0.00000 0.00359 0.00359 3.14052 D52 -3.13697 0.00000 0.00000 -0.00301 -0.00301 -3.13998 D53 1.70707 -0.00004 0.00000 -0.00691 -0.00691 1.70016 D54 2.42206 -0.00002 0.00000 -0.00162 -0.00162 2.42044 D55 -1.69853 0.00003 0.00000 0.00115 0.00115 -1.69738 D56 -3.13768 -0.00001 0.00000 -0.00275 -0.00275 -3.14042 D57 -2.42269 0.00002 0.00000 0.00254 0.00254 -2.42015 D58 2.70123 0.00004 0.00000 0.00316 0.00316 2.70439 D59 1.67345 0.00002 0.00000 0.00289 0.00289 1.67634 D60 2.15485 -0.00001 0.00000 0.00027 0.00027 2.15512 D61 -1.43663 0.00003 0.00000 0.00194 0.00194 -1.43468 D62 -2.46441 0.00002 0.00000 0.00168 0.00168 -2.46273 D63 -1.98301 -0.00002 0.00000 -0.00095 -0.00095 -1.98395 D64 3.10027 0.00004 0.00000 -0.00041 -0.00040 3.09987 D65 2.07249 0.00003 0.00000 -0.00067 -0.00067 2.07182 D66 2.55389 -0.00001 0.00000 -0.00330 -0.00329 2.55060 D67 -2.72247 0.00002 0.00000 -0.00154 -0.00154 -2.72400 D68 2.53293 0.00000 0.00000 -0.00181 -0.00180 2.53113 D69 3.01434 -0.00003 0.00000 -0.00443 -0.00443 3.00991 D70 0.90281 -0.00002 0.00000 0.00012 0.00012 0.90293 D71 -0.90219 -0.00005 0.00000 -0.00087 -0.00087 -0.90306 D72 -2.55968 0.00007 0.00000 0.00739 0.00738 -2.55231 D73 -3.01935 0.00011 0.00000 0.00812 0.00811 -3.01124 D74 -2.16644 0.00004 0.00000 0.00795 0.00794 -2.15850 D75 1.97154 0.00008 0.00000 0.00904 0.00903 1.98057 D76 -3.09020 -0.00005 0.00000 -0.00657 -0.00656 -3.09676 D77 2.73331 -0.00001 0.00000 -0.00583 -0.00582 2.72749 D78 -2.69696 -0.00008 0.00000 -0.00600 -0.00600 -2.70295 D79 1.44102 -0.00004 0.00000 -0.00491 -0.00491 1.43611 D80 -2.06328 -0.00004 0.00000 -0.00574 -0.00573 -2.06902 D81 -2.52295 0.00000 0.00000 -0.00500 -0.00500 -2.52795 D82 -1.67004 -0.00007 0.00000 -0.00517 -0.00517 -1.67521 D83 2.46794 -0.00003 0.00000 -0.00408 -0.00408 2.46386 D84 2.03814 0.00003 0.00000 -0.00636 -0.00636 2.03178 D85 -2.03902 0.00004 0.00000 0.00728 0.00728 -2.03174 D86 0.42416 -0.00008 0.00000 -0.00926 -0.00927 0.41489 D87 0.06897 -0.00006 0.00000 -0.00955 -0.00956 0.05941 D88 1.18786 -0.00008 0.00000 -0.00986 -0.00988 1.17798 D89 -1.59947 -0.00006 0.00000 -0.00962 -0.00963 -1.60910 D90 2.34674 -0.00007 0.00000 -0.00519 -0.00520 2.34154 D91 1.99156 -0.00004 0.00000 -0.00549 -0.00549 1.98607 D92 3.11045 -0.00006 0.00000 -0.00580 -0.00581 3.10464 D93 0.32312 -0.00004 0.00000 -0.00556 -0.00556 0.31756 D94 -1.38234 -0.00006 0.00000 -0.00526 -0.00527 -1.38761 D95 -1.73753 -0.00003 0.00000 -0.00556 -0.00556 -1.74309 D96 -0.61864 -0.00005 0.00000 -0.00587 -0.00587 -0.62451 D97 2.87721 -0.00003 0.00000 -0.00562 -0.00562 2.87159 D98 -0.41188 0.00008 0.00000 0.00081 0.00081 -0.41107 D99 -2.33812 0.00005 0.00000 -0.00162 -0.00162 -2.33973 D100 1.38861 0.00002 0.00000 0.00042 0.00042 1.38904 D101 -0.05446 0.00005 0.00000 -0.00041 -0.00041 -0.05487 D102 -1.98069 0.00001 0.00000 -0.00284 -0.00284 -1.98353 D103 1.74604 -0.00002 0.00000 -0.00080 -0.00080 1.74524 D104 -1.17826 0.00008 0.00000 0.00343 0.00343 -1.17482 D105 -3.10449 0.00005 0.00000 0.00100 0.00100 -3.10349 D106 0.62224 0.00002 0.00000 0.00304 0.00304 0.62528 D107 1.60897 0.00007 0.00000 0.00333 0.00332 1.61230 D108 -0.31726 0.00003 0.00000 0.00089 0.00089 -0.31637 D109 -2.87371 0.00000 0.00000 0.00293 0.00293 -2.87078 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.014786 0.001800 NO RMS Displacement 0.002182 0.001200 NO Predicted change in Energy=-9.445111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881155 0.250239 1.331934 2 6 0 -0.358353 -0.375195 1.387419 3 1 0 1.698815 -0.160636 1.897929 4 1 0 0.918618 1.319037 1.229746 5 6 0 -1.423023 0.102890 0.633489 6 1 0 -0.399870 -1.391084 1.739127 7 1 0 -2.363203 -0.419041 0.667206 8 1 0 -1.521139 1.163048 0.489384 9 6 0 -0.825591 -0.328167 -1.247124 10 6 0 0.413089 0.298606 -1.303236 11 1 0 -1.644346 0.080321 -1.813127 12 1 0 -0.861153 -1.396996 -1.144099 13 6 0 1.478606 -0.178408 -0.549943 14 1 0 0.453660 1.314453 -1.655175 15 1 0 2.417716 0.345734 -0.583712 16 1 0 1.578723 -1.238352 -0.406421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389470 0.000000 3 H 1.075982 2.130398 0.000000 4 H 1.074325 2.127425 1.801279 0.000000 5 C 2.412213 1.389423 3.378480 2.705146 0.000000 6 H 2.121503 1.075850 2.437971 3.056573 2.121611 7 H 3.378706 2.130739 4.252228 3.756023 1.075865 8 H 2.704464 2.127141 3.755561 2.554385 1.074397 9 C 3.146280 2.676068 4.036342 3.448251 2.019763 10 C 2.676854 2.879020 3.480151 2.777200 2.675915 11 H 4.037132 3.479190 5.000672 4.166807 2.456710 12 H 3.446703 2.775872 4.163647 4.022383 2.392734 13 C 2.020432 2.677034 2.457821 2.392326 3.146282 14 H 3.199707 3.573745 4.043618 2.922153 3.198095 15 H 2.457608 3.480180 2.632826 2.546222 4.036314 16 H 2.392569 2.777619 2.546748 3.106932 3.448308 6 7 8 9 10 6 H 0.000000 7 H 2.438966 0.000000 8 H 3.056582 1.801027 0.000000 9 C 3.198238 2.457065 2.392272 0.000000 10 C 3.573784 3.479290 2.775244 1.389361 0.000000 11 H 4.041319 2.630242 2.547358 1.075910 2.130886 12 H 2.919899 2.548210 3.107679 1.074371 2.126990 13 C 3.199859 4.037183 3.446472 2.412014 1.389359 14 H 4.423769 4.041432 2.919226 2.121601 1.075849 15 H 4.043626 5.000686 4.163425 3.378358 2.130367 16 H 2.922590 4.166861 4.022230 2.704801 2.127257 11 12 13 14 15 11 H 0.000000 12 H 1.800960 0.000000 13 C 3.378669 2.704154 0.000000 14 H 2.439192 3.056450 2.121483 0.000000 15 H 4.252323 3.755280 1.076008 2.438025 0.000000 16 H 3.755782 2.553886 1.074292 3.056464 1.801297 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 -0.977079 1.206273 -0.256177 2 6 0 -1.412468 -0.000217 0.278092 3 1 0 -1.301227 2.125802 0.198939 4 1 0 -0.823492 1.278316 -1.317024 5 6 0 -0.976574 -1.205940 -0.257375 6 1 0 -1.803770 -0.000674 1.280258 7 1 0 -1.300816 -2.126424 0.195463 8 1 0 -0.822170 -1.276068 -1.318304 9 6 0 0.976482 -1.205965 0.257419 10 6 0 1.412290 -0.000365 -0.278231 11 1 0 1.300223 -2.126689 -0.195396 12 1 0 0.822639 -1.275953 1.318413 13 6 0 0.977293 1.206049 0.256244 14 1 0 1.803539 -0.000881 -1.280417 15 1 0 1.301371 2.125632 -0.198875 16 1 0 0.824032 1.277933 1.317115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908937 4.0342033 2.4721906 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7641613110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.619321539 A.U. after 10 cycles Convg = 0.9747D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191336 0.000008844 0.000100767 2 6 0.000148274 0.000118668 -0.000047151 3 1 0.000018497 -0.000063559 -0.000047259 4 1 -0.000018165 -0.000059472 -0.000024042 5 6 0.000078758 0.000177777 -0.000006821 6 1 -0.000024413 0.000019853 0.000021932 7 1 -0.000021136 -0.000161694 -0.000000922 8 1 0.000019556 -0.000092663 -0.000002752 9 6 -0.000013128 -0.000174170 0.000037938 10 6 0.000083988 -0.000057364 0.000019652 11 1 0.000012515 0.000158386 -0.000023747 12 1 -0.000009070 0.000072388 0.000051214 13 6 -0.000011910 -0.000013347 -0.000137348 14 1 -0.000008073 -0.000014334 -0.000010021 15 1 -0.000033889 0.000048308 0.000036043 16 1 -0.000030466 0.000032381 0.000032515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191336 RMS 0.000075676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113041 RMS 0.000018005 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02401 0.00242 0.00543 0.00658 0.00718 Eigenvalues --- 0.00801 0.00851 0.00892 0.01048 0.01117 Eigenvalues --- 0.01136 0.01164 0.01208 0.01232 0.01456 Eigenvalues --- 0.01526 0.01591 0.01774 0.01929 0.02139 Eigenvalues --- 0.03110 0.03290 0.03618 0.04350 0.05609 Eigenvalues --- 0.05796 0.06254 0.07605 0.16549 0.22322 Eigenvalues --- 0.23745 0.26083 0.26771 0.27329 0.27613 Eigenvalues --- 0.28774 0.30925 0.31401 0.31874 0.32947 Eigenvalues --- 0.40420 0.40460 Eigenvectors required to have negative eigenvalues: R20 R5 R24 R15 R6 1 0.31791 -0.29886 0.19688 -0.19156 -0.19120 R22 R23 R7 R25 R17 1 0.18086 0.14942 -0.14325 0.13790 -0.13418 RFO step: Lambda0=1.295526722D-07 Lambda=-2.37203836D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098077 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62572 -0.00011 0.00000 -0.00041 -0.00041 2.62531 R2 2.03331 0.00000 0.00000 -0.00005 -0.00005 2.03326 R3 2.03018 -0.00003 0.00000 -0.00019 -0.00019 2.02999 R4 5.05852 -0.00001 0.00000 -0.00041 -0.00041 5.05811 R5 3.81806 0.00003 0.00000 -0.00066 -0.00066 3.81741 R6 4.64421 0.00001 0.00000 -0.00194 -0.00194 4.64227 R7 4.52130 0.00000 0.00000 -0.00164 -0.00164 4.51966 R8 2.62563 -0.00003 0.00000 -0.00018 -0.00018 2.62545 R9 2.03306 -0.00001 0.00000 0.00001 0.00001 2.03307 R10 5.05704 -0.00001 0.00000 0.00121 0.00121 5.05825 R11 5.44056 0.00000 0.00000 0.00002 0.00002 5.44058 R12 5.24564 -0.00002 0.00000 0.00125 0.00125 5.24689 R13 5.05886 -0.00002 0.00000 -0.00113 -0.00113 5.05773 R14 5.24894 -0.00003 0.00000 -0.00269 -0.00269 5.24625 R15 4.64461 0.00000 0.00000 -0.00311 -0.00311 4.64150 R16 5.24815 -0.00003 0.00000 -0.00053 -0.00053 5.24762 R17 4.52084 -0.00001 0.00000 -0.00016 -0.00016 4.52068 R18 2.03309 0.00007 0.00000 0.00022 0.00022 2.03331 R19 2.03032 -0.00006 0.00000 -0.00032 -0.00032 2.03000 R20 3.81680 0.00000 0.00000 0.00101 0.00100 3.81780 R21 5.05675 -0.00001 0.00000 0.00189 0.00189 5.05864 R22 4.64251 0.00002 0.00000 0.00138 0.00138 4.64389 R23 4.52161 -0.00003 0.00000 -0.00226 -0.00226 4.51935 R24 4.64318 0.00002 0.00000 -0.00026 -0.00026 4.64292 R25 4.52074 -0.00002 0.00000 -0.00045 -0.00045 4.52029 R26 5.24445 -0.00002 0.00000 0.00372 0.00372 5.24817 R27 2.62551 0.00000 0.00000 -0.00012 -0.00012 2.62539 R28 2.03317 0.00004 0.00000 0.00019 0.00020 2.03337 R29 2.03027 -0.00004 0.00000 -0.00025 -0.00025 2.03002 R30 2.62551 -0.00006 0.00000 -0.00008 -0.00008 2.62543 R31 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R32 2.03336 -0.00002 0.00000 -0.00012 -0.00012 2.03324 R33 2.03012 -0.00002 0.00000 -0.00015 -0.00015 2.02996 A1 2.07718 0.00000 0.00000 0.00012 0.00012 2.07729 A2 2.07455 0.00001 0.00000 0.00013 0.00013 2.07467 A3 2.22228 0.00001 0.00000 0.00010 0.00010 2.22238 A4 1.98606 0.00000 0.00000 0.00052 0.00052 1.98658 A5 2.28844 -0.00003 0.00000 -0.00149 -0.00149 2.28695 A6 1.52052 -0.00001 0.00000 -0.00154 -0.00154 1.51898 A7 1.49377 -0.00002 0.00000 -0.00145 -0.00145 1.49232 A8 1.43579 -0.00001 0.00000 0.00027 0.00027 1.43606 A9 2.14087 -0.00002 0.00000 0.00052 0.00052 2.14139 A10 0.85169 -0.00002 0.00000 0.00012 0.00012 0.85181 A11 0.85922 -0.00001 0.00000 0.00022 0.00022 0.85944 A12 0.76056 -0.00001 0.00000 0.00037 0.00037 0.76093 A13 2.10252 -0.00001 0.00000 0.00062 0.00062 2.10313 A14 2.06294 0.00001 0.00000 -0.00009 -0.00009 2.06285 A15 1.67954 0.00000 0.00000 -0.00020 -0.00020 1.67935 A16 1.86592 0.00000 0.00000 0.00069 0.00069 1.86661 A17 2.06318 0.00000 0.00000 -0.00043 -0.00043 2.06276 A18 1.67883 -0.00001 0.00000 0.00073 0.00073 1.67956 A19 1.86594 -0.00001 0.00000 0.00062 0.00062 1.86656 A20 1.90890 0.00000 0.00000 0.00071 0.00071 1.90961 A21 2.13751 0.00000 0.00000 -0.00002 -0.00002 2.13749 A22 1.51433 0.00000 0.00000 0.00081 0.00081 1.51513 A23 1.90973 0.00000 0.00000 -0.00033 -0.00033 1.90940 A24 1.51537 0.00001 0.00000 -0.00047 -0.00047 1.51490 A25 0.93484 -0.00001 0.00000 0.00014 0.00014 0.93497 A26 1.03727 -0.00001 0.00000 0.00054 0.00054 1.03781 A27 0.77042 0.00000 0.00000 0.00013 0.00013 0.77055 A28 0.77030 -0.00001 0.00000 0.00023 0.00023 0.77053 A29 1.03719 -0.00001 0.00000 0.00070 0.00070 1.03790 A30 0.95570 -0.00001 0.00000 0.00120 0.00120 0.95690 A31 2.07796 -0.00002 0.00000 -0.00098 -0.00098 2.07698 A32 2.07406 0.00001 0.00000 0.00086 0.00086 2.07492 A33 2.22215 0.00001 0.00000 0.00006 0.00005 2.22220 A34 1.98569 0.00001 0.00000 0.00083 0.00083 1.98653 A35 2.28868 -0.00002 0.00000 -0.00119 -0.00120 2.28748 A36 1.51880 0.00000 0.00000 0.00122 0.00122 1.52002 A37 1.49511 -0.00002 0.00000 -0.00262 -0.00262 1.49249 A38 1.43766 -0.00001 0.00000 -0.00227 -0.00227 1.43539 A39 2.14164 0.00000 0.00000 -0.00069 -0.00070 2.14094 A40 0.85224 0.00000 0.00000 -0.00071 -0.00071 0.85153 A41 0.85930 0.00000 0.00000 0.00018 0.00018 0.85948 A42 0.76054 0.00000 0.00000 0.00028 0.00028 0.76082 A43 0.85209 0.00000 0.00000 -0.00037 -0.00037 0.85172 A44 0.85939 -0.00001 0.00000 0.00002 0.00002 0.85941 A45 2.28822 -0.00001 0.00000 -0.00008 -0.00009 2.28813 A46 0.76058 0.00001 0.00000 0.00026 0.00026 0.76084 A47 2.22191 0.00001 0.00000 0.00065 0.00065 2.22256 A48 1.51846 0.00001 0.00000 0.00201 0.00201 1.52047 A49 1.43819 -0.00002 0.00000 -0.00343 -0.00342 1.43476 A50 1.49467 -0.00001 0.00000 -0.00153 -0.00153 1.49314 A51 2.14230 -0.00001 0.00000 -0.00205 -0.00205 2.14025 A52 2.07823 -0.00003 0.00000 -0.00153 -0.00153 2.07670 A53 2.07394 0.00001 0.00000 0.00120 0.00120 2.07513 A54 1.98555 0.00002 0.00000 0.00090 0.00090 1.98646 A55 0.93498 -0.00003 0.00000 -0.00008 -0.00008 0.93490 A56 1.03750 -0.00003 0.00000 0.00016 0.00016 1.03766 A57 1.67899 -0.00003 0.00000 0.00039 0.00039 1.67938 A58 1.90975 0.00000 0.00000 0.00014 0.00014 1.90989 A59 0.77041 -0.00002 0.00000 -0.00004 -0.00004 0.77037 A60 0.77056 -0.00001 0.00000 -0.00014 -0.00014 0.77042 A61 2.13745 -0.00001 0.00000 0.00063 0.00063 2.13808 A62 1.03754 -0.00003 0.00000 0.00003 0.00003 1.03757 A63 0.95610 -0.00002 0.00000 0.00044 0.00044 0.95653 A64 1.86629 -0.00003 0.00000 -0.00010 -0.00010 1.86619 A65 1.51532 0.00001 0.00000 0.00016 0.00016 1.51549 A66 1.67971 -0.00001 0.00000 -0.00051 -0.00051 1.67920 A67 1.90890 0.00000 0.00000 0.00117 0.00117 1.91007 A68 1.86631 -0.00001 0.00000 -0.00005 -0.00005 1.86626 A69 1.51424 0.00001 0.00000 0.00145 0.00145 1.51569 A70 2.10244 -0.00001 0.00000 0.00063 0.00063 2.10307 A71 2.06326 0.00000 0.00000 -0.00045 -0.00045 2.06281 A72 2.06307 0.00001 0.00000 -0.00014 -0.00014 2.06293 A73 0.85163 -0.00002 0.00000 0.00030 0.00030 0.85193 A74 0.85928 -0.00002 0.00000 0.00006 0.00006 0.85935 A75 2.28817 -0.00003 0.00000 -0.00070 -0.00070 2.28747 A76 0.76055 0.00000 0.00000 0.00039 0.00039 0.76094 A77 2.22210 0.00000 0.00000 0.00056 0.00056 2.22266 A78 1.52031 0.00000 0.00000 -0.00096 -0.00096 1.51935 A79 1.43612 -0.00002 0.00000 -0.00072 -0.00072 1.43540 A80 1.49346 0.00000 0.00000 -0.00058 -0.00058 1.49288 A81 2.14124 -0.00002 0.00000 -0.00058 -0.00058 2.14066 A82 2.07725 -0.00001 0.00000 -0.00012 -0.00012 2.07713 A83 2.07448 0.00001 0.00000 0.00038 0.00038 2.07486 A84 1.98610 0.00001 0.00000 0.00044 0.00043 1.98653 D1 -3.10338 0.00002 0.00000 0.00132 0.00132 -3.10206 D2 -0.31669 0.00002 0.00000 0.00155 0.00155 -0.31514 D3 -2.33990 0.00002 0.00000 0.00086 0.00086 -2.33903 D4 -1.98369 0.00001 0.00000 0.00023 0.00023 -1.98346 D5 0.62548 0.00000 0.00000 -0.00024 -0.00024 0.62524 D6 -2.87101 0.00000 0.00000 -0.00001 -0.00001 -2.87102 D7 1.38897 0.00001 0.00000 -0.00070 -0.00070 1.38827 D8 1.74518 0.00000 0.00000 -0.00134 -0.00134 1.74384 D9 -1.17433 0.00001 0.00000 -0.00083 -0.00083 -1.17516 D10 1.61236 0.00001 0.00000 -0.00061 -0.00061 1.61176 D11 -0.41084 0.00001 0.00000 -0.00129 -0.00129 -0.41214 D12 -0.05464 0.00000 0.00000 -0.00193 -0.00193 -0.05656 D13 2.55048 0.00001 0.00000 -0.00048 -0.00048 2.55000 D14 3.00978 0.00000 0.00000 -0.00096 -0.00096 3.00882 D15 2.15485 0.00000 0.00000 0.00114 0.00114 2.15600 D16 -1.98405 0.00000 0.00000 0.00088 0.00088 -1.98317 D17 3.09977 0.00001 0.00000 -0.00069 -0.00069 3.09908 D18 -2.72412 0.00001 0.00000 -0.00117 -0.00117 -2.72529 D19 2.70415 0.00001 0.00000 0.00093 0.00093 2.70507 D20 -1.43476 0.00000 0.00000 0.00067 0.00067 -1.43409 D21 2.07170 0.00001 0.00000 -0.00105 -0.00105 2.07065 D22 2.53100 0.00000 0.00000 -0.00153 -0.00153 2.52947 D23 1.67608 0.00000 0.00000 0.00057 0.00057 1.67664 D24 -2.46283 0.00000 0.00000 0.00031 0.00031 -2.46252 D25 3.10468 -0.00001 0.00000 -0.00232 -0.00232 3.10236 D26 -0.62445 -0.00001 0.00000 -0.00074 -0.00074 -0.62519 D27 1.17757 0.00000 0.00000 -0.00324 -0.00324 1.17433 D28 0.31803 -0.00002 0.00000 -0.00261 -0.00261 0.31542 D29 2.87209 -0.00001 0.00000 -0.00103 -0.00103 2.87106 D30 -1.60908 -0.00001 0.00000 -0.00353 -0.00353 -1.61260 D31 2.34186 -0.00002 0.00000 -0.00269 -0.00269 2.33917 D32 -1.38727 -0.00001 0.00000 -0.00111 -0.00111 -1.38838 D33 0.41475 -0.00001 0.00000 -0.00360 -0.00360 0.41114 D34 1.98637 -0.00002 0.00000 -0.00297 -0.00297 1.98340 D35 -1.74275 -0.00001 0.00000 -0.00139 -0.00139 -1.74414 D36 0.05927 -0.00001 0.00000 -0.00388 -0.00388 0.05538 D37 -2.70324 -0.00002 0.00000 -0.00192 -0.00192 -2.70516 D38 -1.67541 0.00000 0.00000 -0.00138 -0.00139 -1.67680 D39 -2.15896 0.00004 0.00000 0.00402 0.00402 -2.15494 D40 1.43606 -0.00002 0.00000 -0.00197 -0.00197 1.43408 D41 2.46388 -0.00001 0.00000 -0.00144 -0.00144 2.46244 D42 1.98033 0.00003 0.00000 0.00396 0.00396 1.98430 D43 -3.09688 -0.00002 0.00000 -0.00284 -0.00284 -3.09972 D44 -2.06906 0.00000 0.00000 -0.00231 -0.00231 -2.07137 D45 -2.55260 0.00004 0.00000 0.00309 0.00309 -2.54951 D46 2.72735 -0.00002 0.00000 -0.00279 -0.00279 2.72456 D47 -2.52801 0.00000 0.00000 -0.00226 -0.00226 -2.53027 D48 -3.01156 0.00003 0.00000 0.00314 0.00314 -3.00842 D49 -2.41990 -0.00001 0.00000 0.00019 0.00019 -2.41971 D50 2.42024 -0.00001 0.00000 -0.00071 -0.00071 2.41953 D51 3.14052 0.00000 0.00000 0.00130 0.00130 -3.14137 D52 -3.13998 -0.00001 0.00000 -0.00220 -0.00220 3.14100 D53 1.70016 -0.00001 0.00000 -0.00311 -0.00311 1.69705 D54 2.42044 -0.00001 0.00000 -0.00110 -0.00110 2.41934 D55 -1.69738 -0.00002 0.00000 -0.00050 -0.00050 -1.69788 D56 -3.14042 -0.00001 0.00000 -0.00140 -0.00140 3.14136 D57 -2.42015 -0.00001 0.00000 0.00061 0.00061 -2.41954 D58 2.70439 0.00001 0.00000 0.00062 0.00062 2.70501 D59 1.67634 0.00000 0.00000 0.00024 0.00024 1.67658 D60 2.15512 0.00000 0.00000 0.00076 0.00076 2.15589 D61 -1.43468 0.00001 0.00000 0.00039 0.00039 -1.43430 D62 -2.46273 -0.00001 0.00000 0.00000 0.00000 -2.46273 D63 -1.98395 -0.00001 0.00000 0.00053 0.00053 -1.98343 D64 3.09987 0.00002 0.00000 -0.00077 -0.00077 3.09910 D65 2.07182 0.00000 0.00000 -0.00115 -0.00115 2.07067 D66 2.55060 0.00000 0.00000 -0.00062 -0.00062 2.54998 D67 -2.72400 0.00001 0.00000 -0.00126 -0.00126 -2.72526 D68 2.53113 0.00000 0.00000 -0.00165 -0.00164 2.52949 D69 3.00991 0.00000 0.00000 -0.00112 -0.00112 3.00879 D70 0.90293 0.00001 0.00000 -0.00025 -0.00025 0.90268 D71 -0.90306 -0.00001 0.00000 0.00065 0.00065 -0.90241 D72 -2.55231 0.00003 0.00000 0.00272 0.00272 -2.54958 D73 -3.01124 0.00002 0.00000 0.00275 0.00275 -3.00849 D74 -2.15850 0.00002 0.00000 0.00337 0.00337 -2.15512 D75 1.98057 0.00002 0.00000 0.00336 0.00336 1.98393 D76 -3.09676 -0.00001 0.00000 -0.00293 -0.00293 -3.09970 D77 2.72749 -0.00001 0.00000 -0.00291 -0.00291 2.72458 D78 -2.70295 -0.00001 0.00000 -0.00229 -0.00228 -2.70524 D79 1.43611 -0.00001 0.00000 -0.00229 -0.00229 1.43382 D80 -2.06902 0.00000 0.00000 -0.00230 -0.00230 -2.07131 D81 -2.52795 0.00000 0.00000 -0.00227 -0.00227 -2.53022 D82 -1.67521 0.00000 0.00000 -0.00165 -0.00165 -1.67685 D83 2.46386 0.00000 0.00000 -0.00166 -0.00166 2.46220 D84 2.03178 0.00000 0.00000 -0.00295 -0.00295 2.02882 D85 -2.03174 0.00000 0.00000 0.00273 0.00273 -2.02901 D86 0.41489 -0.00001 0.00000 -0.00381 -0.00381 0.41108 D87 0.05941 0.00000 0.00000 -0.00408 -0.00408 0.05533 D88 1.17798 -0.00001 0.00000 -0.00396 -0.00397 1.17402 D89 -1.60910 0.00000 0.00000 -0.00406 -0.00406 -1.61316 D90 2.34154 -0.00002 0.00000 -0.00171 -0.00171 2.33983 D91 1.98607 -0.00001 0.00000 -0.00199 -0.00199 1.98408 D92 3.10464 -0.00002 0.00000 -0.00187 -0.00187 3.10277 D93 0.31756 -0.00001 0.00000 -0.00196 -0.00196 0.31559 D94 -1.38761 0.00000 0.00000 -0.00038 -0.00038 -1.38799 D95 -1.74309 0.00001 0.00000 -0.00065 -0.00065 -1.74374 D96 -0.62451 0.00000 0.00000 -0.00053 -0.00054 -0.62505 D97 2.87159 0.00001 0.00000 -0.00063 -0.00062 2.87096 D98 -0.41107 0.00002 0.00000 -0.00093 -0.00093 -0.41200 D99 -2.33973 0.00003 0.00000 0.00018 0.00018 -2.33955 D100 1.38904 0.00000 0.00000 -0.00122 -0.00122 1.38781 D101 -0.05487 0.00000 0.00000 -0.00157 -0.00157 -0.05643 D102 -1.98353 0.00001 0.00000 -0.00046 -0.00046 -1.98399 D103 1.74524 -0.00001 0.00000 -0.00186 -0.00186 1.74338 D104 -1.17482 0.00002 0.00000 0.00005 0.00005 -1.17477 D105 -3.10349 0.00002 0.00000 0.00116 0.00116 -3.10233 D106 0.62528 0.00000 0.00000 -0.00024 -0.00024 0.62504 D107 1.61230 0.00001 0.00000 0.00008 0.00008 1.61237 D108 -0.31637 0.00002 0.00000 0.00119 0.00119 -0.31518 D109 -2.87078 -0.00001 0.00000 -0.00021 -0.00021 -2.87100 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006874 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-1.121277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881201 0.250995 1.331661 2 6 0 -0.357902 -0.374727 1.387520 3 1 0 1.699450 -0.160052 1.896627 4 1 0 0.918432 1.319646 1.228928 5 6 0 -1.423272 0.102125 0.633974 6 1 0 -0.398963 -1.390458 1.739759 7 1 0 -2.362079 -0.422531 0.667425 8 1 0 -1.523439 1.161873 0.489513 9 6 0 -0.825762 -0.327310 -1.247556 10 6 0 0.413599 0.298002 -1.303398 11 1 0 -1.643281 0.083959 -1.813529 12 1 0 -0.863863 -1.395901 -1.144350 13 6 0 1.478636 -0.179052 -0.549528 14 1 0 0.455039 1.313535 -1.656145 15 1 0 2.417669 0.345131 -0.582811 16 1 0 1.578237 -1.238783 -0.404692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389253 0.000000 3 H 1.075955 2.130252 0.000000 4 H 1.074223 2.127224 1.801476 0.000000 5 C 2.412369 1.389328 3.378524 2.705532 0.000000 6 H 2.121257 1.075856 2.437590 3.056328 2.121267 7 H 3.378418 2.130152 4.251570 3.756623 1.075984 8 H 2.705772 2.127447 3.756922 2.556239 1.074229 9 C 3.146509 2.676708 4.036156 3.447847 2.020294 10 C 2.676639 2.879030 3.478991 2.776920 2.676915 11 H 4.036475 3.479843 4.999865 4.164834 2.457439 12 H 3.447918 2.776536 4.164785 4.022837 2.391539 13 C 2.020084 2.676437 2.456174 2.392243 3.146555 14 H 3.199624 3.574214 4.042549 2.922057 3.200034 15 H 2.456583 3.479109 2.630334 2.545543 4.036391 16 H 2.391698 2.776194 2.544488 3.106383 3.447597 6 7 8 9 10 6 H 0.000000 7 H 2.437336 0.000000 8 H 3.056461 1.801474 0.000000 9 C 3.199452 2.456927 2.392034 0.000000 10 C 3.573787 3.479612 2.777214 1.389298 0.000000 11 H 4.043277 2.632173 2.545637 1.076013 2.129977 12 H 2.921343 2.544529 3.105923 1.074239 2.127560 13 C 3.199018 4.036254 3.448208 2.412359 1.389318 14 H 4.424146 4.043397 2.922538 2.121266 1.075851 15 H 4.042279 4.999839 4.165247 3.378448 2.130203 16 H 2.920787 4.164348 4.022828 2.705626 2.127384 11 12 13 14 15 11 H 0.000000 12 H 1.801466 0.000000 13 C 3.378349 2.705889 0.000000 14 H 2.437124 3.056547 2.121360 0.000000 15 H 4.251376 3.756990 1.075945 2.437575 0.000000 16 H 3.756680 2.556488 1.074210 3.056474 1.801431 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 -0.976944 1.206067 -0.256988 2 6 0 -1.412437 -0.000004 0.277580 3 1 0 -1.300107 2.125808 0.198337 4 1 0 -0.822859 1.277733 -1.317684 5 6 0 -0.976953 -1.206302 -0.256679 6 1 0 -1.804164 0.000091 1.279586 7 1 0 -1.300549 -2.125763 0.198974 8 1 0 -0.822745 -1.278507 -1.317327 9 6 0 0.977043 -1.206121 0.256634 10 6 0 1.412576 0.000177 -0.277507 11 1 0 1.301389 -2.125441 -0.198837 12 1 0 0.822258 -1.278476 1.317198 13 6 0 0.976678 1.206238 0.256922 14 1 0 1.804891 0.000285 -1.279277 15 1 0 1.300158 2.125934 -0.198246 16 1 0 0.821951 1.278012 1.317504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906778 4.0342745 2.4718176 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7650180520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.619322317 A.U. after 10 cycles Convg = 0.2108D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008726 0.000003889 -0.000036138 2 6 -0.000066709 0.000005275 -0.000018298 3 1 -0.000009988 0.000001210 0.000063245 4 1 0.000011711 0.000013348 -0.000006030 5 6 0.000036515 0.000000215 0.000032257 6 1 0.000002474 0.000002200 -0.000003671 7 1 -0.000010759 0.000005819 0.000005624 8 1 0.000006685 0.000010533 0.000021122 9 6 -0.000000923 0.000013780 -0.000045774 10 6 0.000002265 -0.000073603 0.000039690 11 1 -0.000020196 -0.000013215 0.000033286 12 1 0.000044423 0.000001360 -0.000040739 13 6 -0.000048589 0.000045257 0.000006043 14 1 0.000005160 -0.000004436 0.000007265 15 1 0.000035941 0.000009304 -0.000029066 16 1 0.000003263 -0.000020935 -0.000028819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073603 RMS 0.000027576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029558 RMS 0.000006877 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02410 0.00203 0.00580 0.00640 0.00709 Eigenvalues --- 0.00812 0.00851 0.00892 0.01075 0.01122 Eigenvalues --- 0.01141 0.01174 0.01215 0.01246 0.01457 Eigenvalues --- 0.01507 0.01589 0.01782 0.01928 0.02165 Eigenvalues --- 0.03110 0.03290 0.03618 0.04336 0.05612 Eigenvalues --- 0.05799 0.06257 0.07610 0.16549 0.22323 Eigenvalues --- 0.23744 0.26080 0.26771 0.27325 0.27616 Eigenvalues --- 0.28747 0.30930 0.31403 0.31870 0.32946 Eigenvalues --- 0.40419 0.40460 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R6 R24 1 0.31443 -0.30248 -0.19542 -0.19402 0.19368 R22 R7 R23 R25 R17 1 0.17896 -0.14624 0.14599 0.13712 -0.13509 RFO step: Lambda0=1.250577802D-08 Lambda=-4.04871621D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025500 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 0.00001 0.00000 0.00001 0.00001 2.62532 R2 2.03326 0.00001 0.00000 0.00010 0.00010 2.03336 R3 2.02999 0.00001 0.00000 0.00001 0.00001 2.03000 R4 5.05811 -0.00001 0.00000 0.00017 0.00017 5.05828 R5 3.81741 0.00000 0.00000 0.00080 0.00080 3.81821 R6 4.64227 0.00002 0.00000 0.00124 0.00124 4.64350 R7 4.51966 0.00001 0.00000 0.00139 0.00139 4.52105 R8 2.62545 -0.00003 0.00000 -0.00012 -0.00012 2.62533 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03307 R10 5.05825 -0.00001 0.00000 0.00021 0.00021 5.05846 R11 5.44058 -0.00001 0.00000 -0.00012 -0.00012 5.44046 R12 5.24689 0.00000 0.00000 0.00135 0.00135 5.24825 R13 5.05773 0.00000 0.00000 0.00051 0.00051 5.05825 R14 5.24625 0.00001 0.00000 0.00118 0.00118 5.24742 R15 4.64150 0.00003 0.00000 0.00230 0.00230 4.64379 R16 5.24762 0.00000 0.00000 -0.00032 -0.00032 5.24730 R17 4.52068 0.00000 0.00000 0.00008 0.00008 4.52076 R18 2.03331 0.00000 0.00000 0.00003 0.00003 2.03334 R19 2.03000 0.00000 0.00000 0.00003 0.00003 2.03002 R20 3.81780 0.00001 0.00000 0.00016 0.00016 3.81796 R21 5.05864 -0.00001 0.00000 -0.00021 -0.00021 5.05842 R22 4.64389 0.00000 0.00000 -0.00085 -0.00085 4.64304 R23 4.51935 0.00002 0.00000 0.00153 0.00153 4.52089 R24 4.64292 0.00001 0.00000 0.00033 0.00033 4.64325 R25 4.52029 0.00001 0.00000 0.00054 0.00054 4.52083 R26 5.24817 0.00000 0.00000 0.00007 0.00007 5.24824 R27 2.62539 -0.00001 0.00000 -0.00005 -0.00005 2.62534 R28 2.03337 -0.00001 0.00000 -0.00007 -0.00006 2.03331 R29 2.03002 -0.00001 0.00000 0.00001 0.00001 2.03003 R30 2.62543 -0.00002 0.00000 -0.00014 -0.00014 2.62529 R31 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R32 2.03324 0.00002 0.00000 0.00011 0.00011 2.03335 R33 2.02996 0.00001 0.00000 0.00009 0.00009 2.03005 A1 2.07729 0.00000 0.00000 -0.00039 -0.00039 2.07690 A2 2.07467 0.00000 0.00000 0.00020 0.00020 2.07487 A3 2.22238 0.00000 0.00000 -0.00022 -0.00022 2.22215 A4 1.98658 0.00000 0.00000 -0.00004 -0.00004 1.98654 A5 2.28695 0.00001 0.00000 0.00089 0.00089 2.28785 A6 1.51898 0.00001 0.00000 0.00102 0.00102 1.52000 A7 1.49232 0.00001 0.00000 0.00090 0.00090 1.49322 A8 1.43606 0.00000 0.00000 -0.00036 -0.00036 1.43570 A9 2.14139 0.00000 0.00000 -0.00053 -0.00053 2.14086 A10 0.85181 0.00000 0.00000 -0.00014 -0.00014 0.85167 A11 0.85944 0.00000 0.00000 -0.00017 -0.00017 0.85927 A12 0.76093 0.00000 0.00000 -0.00019 -0.00019 0.76074 A13 2.10313 0.00000 0.00000 0.00010 0.00010 2.10324 A14 2.06285 0.00000 0.00000 -0.00009 -0.00009 2.06276 A15 1.67935 0.00000 0.00000 0.00010 0.00010 1.67945 A16 1.86661 -0.00001 0.00000 -0.00020 -0.00020 1.86642 A17 2.06276 0.00000 0.00000 0.00005 0.00005 2.06281 A18 1.67956 0.00000 0.00000 -0.00006 -0.00006 1.67949 A19 1.86656 0.00000 0.00000 -0.00020 -0.00020 1.86637 A20 1.90961 0.00000 0.00000 0.00016 0.00016 1.90976 A21 2.13749 0.00000 0.00000 0.00018 0.00018 2.13767 A22 1.51513 0.00000 0.00000 0.00025 0.00025 1.51538 A23 1.90940 0.00000 0.00000 0.00011 0.00011 1.90951 A24 1.51490 0.00000 0.00000 0.00018 0.00018 1.51508 A25 0.93497 0.00000 0.00000 -0.00006 -0.00006 0.93491 A26 1.03781 0.00000 0.00000 -0.00018 -0.00018 1.03763 A27 0.77055 -0.00001 0.00000 -0.00022 -0.00022 0.77033 A28 0.77053 0.00000 0.00000 -0.00012 -0.00012 0.77041 A29 1.03790 -0.00001 0.00000 -0.00034 -0.00034 1.03755 A30 0.95690 -0.00001 0.00000 -0.00043 -0.00043 0.95647 A31 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07694 A32 2.07492 -0.00001 0.00000 -0.00022 -0.00022 2.07470 A33 2.22220 0.00000 0.00000 0.00021 0.00021 2.22241 A34 1.98653 0.00000 0.00000 0.00003 0.00003 1.98656 A35 2.28748 0.00000 0.00000 0.00014 0.00014 2.28762 A36 1.52002 0.00000 0.00000 -0.00005 -0.00005 1.51997 A37 1.49249 0.00001 0.00000 0.00035 0.00035 1.49284 A38 1.43539 0.00001 0.00000 0.00026 0.00026 1.43565 A39 2.14094 0.00000 0.00000 0.00005 0.00005 2.14099 A40 0.85153 0.00000 0.00000 0.00018 0.00018 0.85171 A41 0.85948 -0.00001 0.00000 -0.00024 -0.00024 0.85924 A42 0.76082 0.00000 0.00000 -0.00004 -0.00004 0.76078 A43 0.85172 0.00000 0.00000 -0.00008 -0.00008 0.85164 A44 0.85941 -0.00001 0.00000 -0.00014 -0.00014 0.85926 A45 2.28813 -0.00001 0.00000 -0.00064 -0.00064 2.28750 A46 0.76084 0.00000 0.00000 -0.00006 -0.00006 0.76078 A47 2.22256 0.00000 0.00000 -0.00020 -0.00020 2.22236 A48 1.52047 -0.00001 0.00000 -0.00060 -0.00060 1.51988 A49 1.43476 0.00002 0.00000 0.00091 0.00091 1.43567 A50 1.49314 0.00000 0.00000 -0.00038 -0.00038 1.49276 A51 2.14025 0.00001 0.00000 0.00078 0.00078 2.14103 A52 2.07670 0.00001 0.00000 0.00045 0.00045 2.07714 A53 2.07513 -0.00002 0.00000 -0.00054 -0.00054 2.07459 A54 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A55 0.93490 0.00000 0.00000 0.00001 0.00001 0.93491 A56 1.03766 0.00000 0.00000 -0.00007 -0.00007 1.03759 A57 1.67938 0.00001 0.00000 0.00013 0.00013 1.67951 A58 1.90989 -0.00001 0.00000 -0.00041 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0.00000 -0.00052 -0.00052 2.22214 A78 1.51935 0.00000 0.00000 0.00051 0.00051 1.51986 A79 1.43540 0.00000 0.00000 0.00046 0.00046 1.43586 A80 1.49288 0.00000 0.00000 0.00017 0.00017 1.49305 A81 2.14066 0.00001 0.00000 0.00038 0.00038 2.14104 A82 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07706 A83 2.07486 -0.00001 0.00000 -0.00015 -0.00015 2.07471 A84 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98652 D1 -3.10206 -0.00001 0.00000 -0.00080 -0.00080 -3.10286 D2 -0.31514 -0.00001 0.00000 -0.00059 -0.00059 -0.31573 D3 -2.33903 -0.00001 0.00000 -0.00080 -0.00080 -2.33984 D4 -1.98346 -0.00001 0.00000 -0.00074 -0.00074 -1.98420 D5 0.62524 0.00000 0.00000 -0.00035 -0.00035 0.62490 D6 -2.87102 0.00000 0.00000 -0.00013 -0.00013 -2.87115 D7 1.38827 0.00000 0.00000 -0.00035 -0.00035 1.38792 D8 1.74384 0.00000 0.00000 -0.00028 -0.00028 1.74356 D9 -1.17516 0.00000 0.00000 0.00017 0.00017 -1.17500 D10 1.61176 0.00000 0.00000 0.00038 0.00038 1.61214 D11 -0.41214 0.00000 0.00000 0.00017 0.00017 -0.41197 D12 -0.05656 0.00000 0.00000 0.00023 0.00023 -0.05633 D13 2.55000 -0.00001 0.00000 -0.00031 -0.00031 2.54969 D14 3.00882 -0.00001 0.00000 -0.00027 -0.00027 3.00855 D15 2.15600 0.00000 0.00000 -0.00035 -0.00035 2.15564 D16 -1.98317 0.00000 0.00000 -0.00042 -0.00042 -1.98359 D17 3.09908 0.00000 0.00000 -0.00006 -0.00006 3.09902 D18 -2.72529 0.00000 0.00000 -0.00002 -0.00002 -2.72531 D19 2.70507 0.00001 0.00000 -0.00010 -0.00010 2.70497 D20 -1.43409 0.00000 0.00000 -0.00017 -0.00017 -1.43426 D21 2.07065 0.00000 0.00000 0.00006 0.00006 2.07071 D22 2.52947 0.00000 0.00000 0.00010 0.00010 2.52957 D23 1.67664 0.00000 0.00000 0.00002 0.00002 1.67667 D24 -2.46252 0.00000 0.00000 -0.00005 -0.00005 -2.46257 D25 3.10236 0.00000 0.00000 0.00019 0.00019 3.10255 D26 -0.62519 0.00000 0.00000 -0.00022 -0.00022 -0.62541 D27 1.17433 0.00000 0.00000 0.00011 0.00011 1.17445 D28 0.31542 0.00000 0.00000 0.00000 0.00000 0.31542 D29 2.87106 0.00000 0.00000 -0.00041 -0.00041 2.87066 D30 -1.61260 0.00000 0.00000 -0.00007 -0.00007 -1.61268 D31 2.33917 0.00000 0.00000 0.00011 0.00011 2.33928 D32 -1.38838 0.00000 0.00000 -0.00030 -0.00030 -1.38867 D33 0.41114 0.00000 0.00000 0.00003 0.00003 0.41118 D34 1.98340 0.00000 0.00000 0.00012 0.00012 1.98352 D35 -1.74414 0.00000 0.00000 -0.00029 -0.00029 -1.74443 D36 0.05538 0.00000 0.00000 0.00004 0.00004 0.05542 D37 -2.70516 0.00000 0.00000 -0.00004 -0.00004 -2.70519 D38 -1.67680 0.00000 0.00000 -0.00001 -0.00001 -1.67681 D39 -2.15494 -0.00001 0.00000 -0.00032 -0.00032 -2.15526 D40 1.43408 0.00000 0.00000 -0.00004 -0.00004 1.43404 D41 2.46244 0.00000 0.00000 -0.00001 -0.00001 2.46243 D42 1.98430 -0.00001 0.00000 -0.00032 -0.00032 1.98398 D43 -3.09972 0.00000 0.00000 -0.00003 -0.00003 -3.09975 D44 -2.07137 0.00000 0.00000 0.00001 0.00001 -2.07136 D45 -2.54951 -0.00001 0.00000 -0.00030 -0.00030 -2.54982 D46 2.72456 0.00000 0.00000 -0.00002 -0.00002 2.72453 D47 -2.53027 0.00000 0.00000 0.00001 0.00001 -2.53027 D48 -3.00842 -0.00001 0.00000 -0.00030 -0.00030 -3.00872 D49 -2.41971 0.00000 0.00000 0.00020 0.00020 -2.41951 D50 2.41953 0.00001 0.00000 0.00014 0.00014 2.41967 D51 -3.14137 0.00000 0.00000 0.00016 0.00016 -3.14121 D52 3.14100 0.00001 0.00000 0.00043 0.00043 3.14143 D53 1.69705 0.00001 0.00000 0.00036 0.00036 1.69742 D54 2.41934 0.00001 0.00000 0.00039 0.00039 2.41973 D55 -1.69788 0.00000 0.00000 0.00000 0.00000 -1.69788 D56 3.14136 0.00000 0.00000 -0.00006 -0.00006 3.14130 D57 -2.41954 0.00000 0.00000 -0.00004 -0.00004 -2.41958 D58 2.70501 0.00000 0.00000 -0.00001 -0.00001 2.70501 D59 1.67658 0.00000 0.00000 0.00014 0.00014 1.67672 D60 2.15589 0.00000 0.00000 -0.00006 -0.00006 2.15583 D61 -1.43430 0.00000 0.00000 0.00006 0.00006 -1.43424 D62 -2.46273 0.00000 0.00000 0.00021 0.00021 -2.46252 D63 -1.98343 0.00000 0.00000 0.00001 0.00001 -1.98342 D64 3.09910 0.00000 0.00000 -0.00005 -0.00005 3.09906 D65 2.07067 0.00001 0.00000 0.00010 0.00010 2.07077 D66 2.54998 0.00000 0.00000 -0.00010 -0.00010 2.54988 D67 -2.72526 0.00000 0.00000 0.00001 0.00001 -2.72526 D68 2.52949 0.00001 0.00000 0.00015 0.00015 2.52964 D69 3.00879 0.00000 0.00000 -0.00005 -0.00005 3.00875 D70 0.90268 0.00000 0.00000 -0.00004 -0.00004 0.90264 D71 -0.90241 -0.00001 0.00000 -0.00036 -0.00036 -0.90277 D72 -2.54958 -0.00001 0.00000 -0.00002 -0.00002 -2.54960 D73 -3.00849 -0.00001 0.00000 0.00002 0.00002 -3.00847 D74 -2.15512 -0.00001 0.00000 0.00008 0.00008 -2.15504 D75 1.98393 0.00000 0.00000 0.00028 0.00028 1.98421 D76 -3.09970 0.00000 0.00000 0.00000 0.00000 -3.09969 D77 2.72458 0.00000 0.00000 0.00004 0.00004 2.72462 D78 -2.70524 0.00000 0.00000 0.00010 0.00010 -2.70514 D79 1.43382 0.00000 0.00000 0.00030 0.00030 1.43412 D80 -2.07131 0.00000 0.00000 -0.00002 -0.00002 -2.07133 D81 -2.53022 0.00000 0.00000 0.00001 0.00001 -2.53020 D82 -1.67685 0.00000 0.00000 0.00008 0.00008 -1.67678 D83 2.46220 0.00000 0.00000 0.00028 0.00028 2.46248 D84 2.02882 0.00001 0.00000 0.00032 0.00032 2.02915 D85 -2.02901 0.00000 0.00000 -0.00004 -0.00004 -2.02905 D86 0.41108 -0.00001 0.00000 0.00000 0.00000 0.41108 D87 0.05533 -0.00001 0.00000 0.00004 0.00004 0.05536 D88 1.17402 0.00000 0.00000 0.00033 0.00033 1.17435 D89 -1.61316 0.00000 0.00000 0.00041 0.00041 -1.61275 D90 2.33983 -0.00001 0.00000 -0.00063 -0.00063 2.33920 D91 1.98408 -0.00001 0.00000 -0.00060 -0.00060 1.98348 D92 3.10277 -0.00001 0.00000 -0.00030 -0.00030 3.10247 D93 0.31559 -0.00001 0.00000 -0.00023 -0.00023 0.31537 D94 -1.38799 -0.00001 0.00000 -0.00069 -0.00069 -1.38867 D95 -1.74374 -0.00001 0.00000 -0.00065 -0.00065 -1.74439 D96 -0.62505 -0.00001 0.00000 -0.00036 -0.00036 -0.62541 D97 2.87096 -0.00001 0.00000 -0.00028 -0.00028 2.87068 D98 -0.41200 0.00000 0.00000 0.00009 0.00009 -0.41192 D99 -2.33955 0.00000 0.00000 -0.00018 -0.00018 -2.33973 D100 1.38781 0.00000 0.00000 0.00024 0.00024 1.38805 D101 -0.05643 0.00000 0.00000 0.00014 0.00014 -0.05630 D102 -1.98399 0.00000 0.00000 -0.00012 -0.00012 -1.98411 D103 1.74338 0.00001 0.00000 0.00029 0.00029 1.74367 D104 -1.17477 0.00000 0.00000 -0.00017 -0.00017 -1.17495 D105 -3.10233 -0.00001 0.00000 -0.00044 -0.00044 -3.10276 D106 0.62504 0.00000 0.00000 -0.00002 -0.00002 0.62502 D107 1.61237 0.00000 0.00000 -0.00021 -0.00021 1.61217 D108 -0.31518 -0.00001 0.00000 -0.00047 -0.00047 -0.31565 D109 -2.87100 0.00000 0.00000 -0.00005 -0.00005 -2.87105 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001950 0.001800 NO RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.961828D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881164 0.251056 1.331808 2 6 0 -0.357987 -0.374601 1.387534 3 1 0 1.698917 -0.159906 1.897658 4 1 0 0.918678 1.319669 1.228706 5 6 0 -1.423267 0.102151 0.633916 6 1 0 -0.399077 -1.390241 1.740018 7 1 0 -2.362113 -0.422455 0.667503 8 1 0 -1.523365 1.161948 0.489670 9 6 0 -0.825754 -0.327399 -1.247677 10 6 0 0.413567 0.297944 -1.303345 11 1 0 -1.643626 0.083831 -1.813104 12 1 0 -0.863251 -1.396079 -1.145137 13 6 0 1.478701 -0.179139 -0.549769 14 1 0 0.454983 1.313610 -1.655706 15 1 0 2.417798 0.345025 -0.583379 16 1 0 1.578333 -1.238964 -0.405300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389261 0.000000 3 H 1.076009 2.130064 0.000000 4 H 1.074231 2.127358 1.801503 0.000000 5 C 2.412390 1.389263 3.378424 2.705703 0.000000 6 H 2.121205 1.075853 2.437243 3.056392 2.121240 7 H 3.378426 2.130084 4.251374 3.756798 1.075998 8 H 2.705675 2.127263 3.756704 2.556291 1.074242 9 C 3.146731 2.676821 4.036725 3.447948 2.020378 10 C 2.676728 2.878966 3.479680 2.776750 2.676803 11 H 4.036458 3.479527 5.000175 4.164769 2.456990 12 H 3.448375 2.777253 4.165505 4.023144 2.392350 13 C 2.020507 2.676709 2.457390 2.392285 3.146689 14 H 3.199358 3.573834 4.042898 2.921452 3.199660 15 H 2.457237 3.479560 2.631974 2.545770 4.036653 16 H 2.392435 2.776817 2.546080 3.106722 3.447921 6 7 8 9 10 6 H 0.000000 7 H 2.437296 0.000000 8 H 3.056315 1.801514 0.000000 9 C 3.199689 2.457101 2.392318 0.000000 10 C 3.573852 3.479600 2.777249 1.389270 0.000000 11 H 4.043076 2.631722 2.545499 1.075979 2.130198 12 H 2.922261 2.545623 3.106742 1.074243 2.127206 13 C 3.199366 4.036435 3.448383 2.412378 1.389242 14 H 4.423932 4.043173 2.922242 2.121246 1.075849 15 H 4.042784 5.000128 4.165520 3.378472 2.130143 16 H 2.921545 4.164698 4.023168 2.705585 2.127264 11 12 13 14 15 11 H 0.000000 12 H 1.801471 0.000000 13 C 3.378475 2.705576 0.000000 14 H 2.437476 3.056278 2.121178 0.000000 15 H 4.251542 3.756634 1.076002 2.437353 0.000000 16 H 3.756690 2.556048 1.074257 3.056316 1.801509 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 -0.977195 1.206058 -0.256899 2 6 0 -1.412449 -0.000119 0.277645 3 1 0 -1.301316 2.125566 0.198345 4 1 0 -0.822830 1.277908 -1.317550 5 6 0 -0.976903 -1.206332 -0.256586 6 1 0 -1.804274 -0.000006 1.279609 7 1 0 -1.300538 -2.125808 0.199041 8 1 0 -0.823026 -1.278383 -1.317306 9 6 0 0.977221 -1.206105 0.256566 10 6 0 1.412455 0.000233 -0.277654 11 1 0 1.300914 -2.125587 -0.198964 12 1 0 0.823397 -1.278105 1.317297 13 6 0 0.976894 1.206273 0.256898 14 1 0 1.804258 0.000468 -1.279623 15 1 0 1.300604 2.125955 -0.198270 16 1 0 0.822668 1.277942 1.317608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906367 4.0337640 2.4716372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7595227054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.619322449 A.U. after 9 cycles Convg = 0.2629D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009599 -0.000028690 0.000029490 2 6 0.000022587 -0.000006513 0.000009327 3 1 0.000006763 0.000008665 -0.000023123 4 1 -0.000006263 0.000004472 -0.000000532 5 6 -0.000007855 -0.000002942 -0.000009577 6 1 -0.000000127 0.000000685 -0.000000978 7 1 -0.000003356 0.000011119 -0.000003803 8 1 -0.000000504 -0.000002035 -0.000015787 9 6 0.000003642 -0.000024925 0.000025865 10 6 0.000005743 0.000047516 -0.000014014 11 1 0.000002353 0.000003970 -0.000015231 12 1 -0.000015033 -0.000001413 0.000016409 13 6 0.000013272 -0.000024926 -0.000017802 14 1 -0.000004383 0.000005199 0.000001733 15 1 -0.000007700 -0.000002655 0.000005534 16 1 0.000000460 0.000012474 0.000012489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047516 RMS 0.000014303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012862 RMS 0.000003101 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02477 0.00243 0.00555 0.00667 0.00703 Eigenvalues --- 0.00804 0.00853 0.00892 0.01065 0.01124 Eigenvalues --- 0.01150 0.01177 0.01223 0.01304 0.01462 Eigenvalues --- 0.01547 0.01629 0.01818 0.01931 0.02266 Eigenvalues --- 0.03115 0.03290 0.03639 0.04346 0.05633 Eigenvalues --- 0.05826 0.06303 0.07664 0.16555 0.22327 Eigenvalues --- 0.23744 0.26082 0.26779 0.27325 0.27623 Eigenvalues --- 0.28759 0.30930 0.31409 0.31874 0.32947 Eigenvalues --- 0.40420 0.40460 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R6 R24 1 0.31035 -0.30823 -0.21654 -0.20518 0.18984 R22 R7 R17 R25 R23 1 0.18705 -0.15954 -0.13469 0.13327 0.12983 RFO step: Lambda0=5.721717496D-09 Lambda=-6.15161925D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012347 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 -0.00001 0.00000 0.00003 0.00003 2.62535 R2 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R3 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R4 5.05828 0.00000 0.00000 0.00002 0.00002 5.05830 R5 3.81821 0.00000 0.00000 -0.00015 -0.00015 3.81805 R6 4.64350 0.00000 0.00000 -0.00013 -0.00013 4.64338 R7 4.52105 0.00000 0.00000 -0.00036 -0.00036 4.52069 R8 2.62533 0.00001 0.00000 0.00001 0.00001 2.62534 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 5.05846 0.00000 0.00000 -0.00007 -0.00007 5.05839 R11 5.44046 0.00001 0.00000 0.00012 0.00012 5.44058 R12 5.24825 0.00000 0.00000 -0.00064 -0.00064 5.24760 R13 5.05825 0.00000 0.00000 0.00009 0.00009 5.05834 R14 5.24742 0.00000 0.00000 0.00001 0.00001 5.24743 R15 4.64379 -0.00001 0.00000 -0.00050 -0.00050 4.64329 R16 5.24730 0.00000 0.00000 0.00014 0.00014 5.24744 R17 4.52076 0.00000 0.00000 -0.00002 -0.00002 4.52075 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R20 3.81796 0.00000 0.00000 0.00015 0.00015 3.81811 R21 5.05842 0.00000 0.00000 -0.00001 -0.00001 5.05842 R22 4.64304 0.00000 0.00000 0.00030 0.00030 4.64334 R23 4.52089 -0.00001 0.00000 -0.00017 -0.00017 4.52071 R24 4.64325 0.00000 0.00000 0.00008 0.00008 4.64333 R25 4.52083 -0.00001 0.00000 -0.00013 -0.00013 4.52070 R26 5.24824 0.00000 0.00000 -0.00061 -0.00061 5.24763 R27 2.62534 0.00001 0.00000 -0.00001 -0.00001 2.62533 R28 2.03331 0.00001 0.00000 0.00002 0.00002 2.03332 R29 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R30 2.62529 0.00000 0.00000 0.00006 0.00006 2.62534 R31 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R33 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 A1 2.07690 0.00000 0.00000 0.00019 0.00019 2.07709 A2 2.07487 0.00000 0.00000 -0.00016 -0.00016 2.07471 A3 2.22215 0.00000 0.00000 0.00011 0.00011 2.22226 A4 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98651 A5 2.28785 0.00000 0.00000 -0.00020 -0.00020 2.28764 A6 1.52000 0.00000 0.00000 -0.00022 -0.00022 1.51977 A7 1.49322 0.00000 0.00000 -0.00021 -0.00021 1.49301 A8 1.43570 0.00000 0.00000 0.00006 0.00006 1.43577 A9 2.14086 0.00000 0.00000 0.00010 0.00010 2.14096 A10 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A11 0.85927 0.00000 0.00000 0.00004 0.00004 0.85931 A12 0.76074 0.00000 0.00000 0.00003 0.00003 0.76076 A13 2.10324 0.00000 0.00000 -0.00011 -0.00011 2.10313 A14 2.06276 0.00000 0.00000 0.00008 0.00008 2.06284 A15 1.67945 0.00000 0.00000 -0.00004 -0.00004 1.67940 A16 1.86642 0.00000 0.00000 -0.00003 -0.00003 1.86639 A17 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A18 1.67949 0.00000 0.00000 -0.00004 -0.00004 1.67945 A19 1.86637 0.00000 0.00000 0.00004 0.00004 1.86640 A20 1.90976 0.00000 0.00000 -0.00012 -0.00012 1.90964 A21 2.13767 0.00000 0.00000 -0.00001 -0.00001 2.13766 A22 1.51538 0.00000 0.00000 -0.00016 -0.00016 1.51522 A23 1.90951 0.00000 0.00000 0.00008 0.00008 1.90959 A24 1.51508 0.00000 0.00000 0.00009 0.00009 1.51517 A25 0.93491 0.00000 0.00000 -0.00002 -0.00002 0.93488 A26 1.03763 0.00000 0.00000 -0.00003 -0.00003 1.03760 A27 0.77033 0.00000 0.00000 0.00007 0.00007 0.77040 A28 0.77041 0.00000 0.00000 0.00000 0.00000 0.77041 A29 1.03755 0.00000 0.00000 0.00005 0.00005 1.03760 A30 0.95647 0.00000 0.00000 0.00004 0.00004 0.95650 A31 2.07694 0.00000 0.00000 0.00013 0.00013 2.07708 A32 2.07470 0.00000 0.00000 0.00007 0.00007 2.07477 A33 2.22241 0.00000 0.00000 -0.00013 -0.00013 2.22228 A34 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A35 2.28762 0.00000 0.00000 -0.00001 -0.00001 2.28760 A36 1.51997 0.00000 0.00000 -0.00016 -0.00016 1.51981 A37 1.49284 0.00000 0.00000 0.00009 0.00009 1.49294 A38 1.43565 0.00000 0.00000 -0.00001 -0.00001 1.43564 A39 2.14099 0.00000 0.00000 -0.00010 -0.00010 2.14089 A40 0.85171 0.00000 0.00000 -0.00003 -0.00003 0.85168 A41 0.85924 0.00000 0.00000 0.00005 0.00005 0.85929 A42 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76076 A43 0.85164 0.00000 0.00000 0.00004 0.00004 0.85168 A44 0.85926 0.00000 0.00000 0.00004 0.00004 0.85930 A45 2.28750 0.00000 0.00000 0.00012 0.00012 2.28762 A46 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A47 2.22236 0.00000 0.00000 -0.00007 -0.00007 2.22229 A48 1.51988 0.00000 0.00000 -0.00006 -0.00006 1.51982 A49 1.43567 0.00000 0.00000 -0.00003 -0.00003 1.43564 A50 1.49276 0.00000 0.00000 0.00019 0.00019 1.49295 A51 2.14103 0.00000 0.00000 -0.00014 -0.00014 2.14089 A52 2.07714 -0.00001 0.00000 -0.00006 -0.00006 2.07709 A53 2.07459 0.00001 0.00000 0.00016 0.00016 2.07475 A54 1.98651 0.00000 0.00000 -0.00001 -0.00001 1.98650 A55 0.93491 0.00000 0.00000 -0.00002 -0.00002 0.93489 A56 1.03759 0.00000 0.00000 0.00002 0.00002 1.03761 A57 1.67951 0.00000 0.00000 -0.00007 -0.00007 1.67944 A58 1.90948 0.00000 0.00000 0.00012 0.00012 1.90960 A59 0.77045 0.00000 0.00000 -0.00005 -0.00005 0.77041 A60 0.77035 0.00000 0.00000 0.00005 0.00005 0.77040 A61 2.13765 0.00000 0.00000 0.00002 0.00002 2.13767 A62 1.03770 0.00000 0.00000 -0.00010 -0.00010 1.03760 A63 0.95658 0.00000 0.00000 -0.00008 -0.00008 0.95650 A64 1.86645 0.00000 0.00000 -0.00006 -0.00006 1.86639 A65 1.51505 0.00000 0.00000 0.00012 0.00012 1.51517 A66 1.67943 0.00000 0.00000 -0.00001 -0.00001 1.67942 A67 1.90975 0.00000 0.00000 -0.00010 -0.00010 1.90965 A68 1.86644 0.00000 0.00000 -0.00003 -0.00003 1.86641 A69 1.51537 0.00000 0.00000 -0.00013 -0.00013 1.51523 A70 2.10323 0.00000 0.00000 -0.00010 -0.00010 2.10313 A71 2.06282 0.00000 0.00000 0.00002 0.00002 2.06284 A72 2.06275 0.00000 0.00000 0.00009 0.00009 2.06283 A73 0.85162 0.00000 0.00000 0.00008 0.00008 0.85169 A74 0.85934 0.00000 0.00000 -0.00004 -0.00004 0.85929 A75 2.28769 0.00000 0.00000 0.00000 0.00000 2.28769 A76 0.76073 0.00000 0.00000 0.00004 0.00004 0.76077 A77 2.22214 0.00000 0.00000 0.00012 0.00012 2.22226 A78 1.51986 0.00000 0.00000 -0.00004 -0.00004 1.51981 A79 1.43586 0.00000 0.00000 -0.00014 -0.00014 1.43572 A80 1.49305 0.00000 0.00000 0.00002 0.00002 1.49307 A81 2.14104 0.00000 0.00000 -0.00012 -0.00012 2.14092 A82 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A83 2.07471 0.00000 0.00000 0.00003 0.00003 2.07474 A84 1.98652 0.00000 0.00000 -0.00002 -0.00002 1.98650 D1 -3.10286 0.00000 0.00000 0.00014 0.00014 -3.10273 D2 -0.31573 0.00000 0.00000 0.00011 0.00011 -0.31562 D3 -2.33984 0.00000 0.00000 0.00025 0.00025 -2.33958 D4 -1.98420 0.00000 0.00000 0.00029 0.00029 -1.98391 D5 0.62490 0.00000 0.00000 0.00012 0.00012 0.62501 D6 -2.87115 0.00000 0.00000 0.00009 0.00009 -2.87106 D7 1.38792 0.00000 0.00000 0.00024 0.00024 1.38816 D8 1.74356 0.00000 0.00000 0.00027 0.00027 1.74383 D9 -1.17500 0.00000 0.00000 0.00009 0.00009 -1.17491 D10 1.61214 0.00000 0.00000 0.00006 0.00006 1.61220 D11 -0.41197 0.00000 0.00000 0.00020 0.00020 -0.41176 D12 -0.05633 0.00000 0.00000 0.00024 0.00024 -0.05610 D13 2.54969 0.00001 0.00000 0.00026 0.00026 2.54995 D14 3.00855 0.00001 0.00000 0.00028 0.00028 3.00883 D15 2.15564 0.00000 0.00000 0.00001 0.00001 2.15565 D16 -1.98359 0.00000 0.00000 0.00004 0.00004 -1.98356 D17 3.09902 0.00000 0.00000 0.00019 0.00019 3.09921 D18 -2.72531 0.00000 0.00000 0.00022 0.00022 -2.72509 D19 2.70497 0.00000 0.00000 -0.00006 -0.00006 2.70491 D20 -1.43426 0.00000 0.00000 -0.00003 -0.00003 -1.43429 D21 2.07071 0.00000 0.00000 0.00018 0.00018 2.07089 D22 2.52957 0.00000 0.00000 0.00021 0.00021 2.52978 D23 1.67667 0.00000 0.00000 -0.00007 -0.00007 1.67660 D24 -2.46257 0.00000 0.00000 -0.00004 -0.00004 -2.46261 D25 3.10255 0.00000 0.00000 0.00008 0.00008 3.10263 D26 -0.62541 0.00000 0.00000 0.00036 0.00036 -0.62505 D27 1.17445 0.00000 0.00000 0.00031 0.00031 1.17476 D28 0.31542 0.00000 0.00000 0.00010 0.00010 0.31552 D29 2.87066 0.00000 0.00000 0.00037 0.00037 2.87103 D30 -1.61268 0.00000 0.00000 0.00033 0.00033 -1.61235 D31 2.33928 0.00000 0.00000 0.00018 0.00018 2.33946 D32 -1.38867 0.00000 0.00000 0.00045 0.00045 -1.38823 D33 0.41118 0.00000 0.00000 0.00041 0.00041 0.41158 D34 1.98352 0.00000 0.00000 0.00023 0.00023 1.98376 D35 -1.74443 0.00000 0.00000 0.00050 0.00050 -1.74392 D36 0.05542 0.00000 0.00000 0.00046 0.00046 0.05588 D37 -2.70519 0.00000 0.00000 0.00021 0.00021 -2.70498 D38 -1.67681 0.00000 0.00000 0.00016 0.00016 -1.67665 D39 -2.15526 0.00000 0.00000 -0.00026 -0.00026 -2.15552 D40 1.43404 0.00000 0.00000 0.00019 0.00019 1.43423 D41 2.46243 0.00000 0.00000 0.00013 0.00013 2.46256 D42 1.98398 0.00000 0.00000 -0.00028 -0.00028 1.98370 D43 -3.09975 0.00000 0.00000 0.00038 0.00038 -3.09937 D44 -2.07136 0.00000 0.00000 0.00032 0.00032 -2.07104 D45 -2.54982 0.00000 0.00000 -0.00009 -0.00009 -2.54991 D46 2.72453 0.00000 0.00000 0.00038 0.00038 2.72491 D47 -2.53027 0.00000 0.00000 0.00032 0.00032 -2.52995 D48 -3.00872 0.00000 0.00000 -0.00009 -0.00009 -3.00881 D49 -2.41951 0.00000 0.00000 -0.00015 -0.00015 -2.41966 D50 2.41967 0.00000 0.00000 -0.00002 -0.00002 2.41964 D51 -3.14121 0.00000 0.00000 -0.00032 -0.00032 -3.14152 D52 3.14143 0.00000 0.00000 0.00009 0.00009 3.14152 D53 1.69742 0.00000 0.00000 0.00023 0.00023 1.69764 D54 2.41973 0.00000 0.00000 -0.00007 -0.00007 2.41966 D55 -1.69788 0.00000 0.00000 0.00009 0.00009 -1.69779 D56 3.14130 0.00000 0.00000 0.00022 0.00022 3.14152 D57 -2.41958 0.00000 0.00000 -0.00007 -0.00007 -2.41965 D58 2.70501 0.00000 0.00000 -0.00009 -0.00009 2.70492 D59 1.67672 0.00000 0.00000 -0.00013 -0.00013 1.67659 D60 2.15583 0.00000 0.00000 -0.00019 -0.00019 2.15564 D61 -1.43424 0.00000 0.00000 -0.00006 -0.00006 -1.43429 D62 -2.46252 0.00000 0.00000 -0.00010 -0.00010 -2.46262 D63 -1.98342 0.00000 0.00000 -0.00016 -0.00016 -1.98357 D64 3.09906 0.00000 0.00000 0.00016 0.00016 3.09922 D65 2.07077 0.00000 0.00000 0.00012 0.00012 2.07089 D66 2.54988 0.00000 0.00000 0.00006 0.00006 2.54994 D67 -2.72526 0.00000 0.00000 0.00018 0.00018 -2.72508 D68 2.52964 0.00000 0.00000 0.00014 0.00014 2.52978 D69 3.00875 0.00000 0.00000 0.00008 0.00008 3.00883 D70 0.90264 0.00000 0.00000 0.00010 0.00010 0.90274 D71 -0.90277 0.00000 0.00000 0.00004 0.00004 -0.90273 D72 -2.54960 0.00000 0.00000 -0.00027 -0.00027 -2.54988 D73 -3.00847 0.00000 0.00000 -0.00031 -0.00031 -3.00878 D74 -2.15504 0.00000 0.00000 -0.00044 -0.00044 -2.15548 D75 1.98421 0.00000 0.00000 -0.00049 -0.00049 1.98373 D76 -3.09969 0.00000 0.00000 0.00034 0.00034 -3.09936 D77 2.72462 0.00000 0.00000 0.00030 0.00030 2.72492 D78 -2.70514 0.00000 0.00000 0.00018 0.00018 -2.70496 D79 1.43412 0.00000 0.00000 0.00012 0.00012 1.43425 D80 -2.07133 0.00000 0.00000 0.00031 0.00031 -2.07103 D81 -2.53020 0.00000 0.00000 0.00027 0.00027 -2.52993 D82 -1.67678 0.00000 0.00000 0.00014 0.00014 -1.67663 D83 2.46248 0.00000 0.00000 0.00009 0.00009 2.46258 D84 2.02915 0.00000 0.00000 0.00021 0.00021 2.02935 D85 -2.02905 0.00000 0.00000 -0.00030 -0.00030 -2.02935 D86 0.41108 0.00001 0.00000 0.00050 0.00050 0.41158 D87 0.05536 0.00001 0.00000 0.00051 0.00051 0.05587 D88 1.17435 0.00001 0.00000 0.00042 0.00042 1.17477 D89 -1.61275 0.00001 0.00000 0.00039 0.00039 -1.61236 D90 2.33920 0.00000 0.00000 0.00029 0.00029 2.33949 D91 1.98348 0.00000 0.00000 0.00030 0.00030 1.98378 D92 3.10247 0.00000 0.00000 0.00021 0.00021 3.10267 D93 0.31537 0.00000 0.00000 0.00018 0.00018 0.31555 D94 -1.38867 0.00000 0.00000 0.00045 0.00045 -1.38823 D95 -1.74439 0.00000 0.00000 0.00046 0.00046 -1.74393 D96 -0.62541 0.00000 0.00000 0.00037 0.00037 -0.62504 D97 2.87068 0.00000 0.00000 0.00034 0.00034 2.87102 D98 -0.41192 0.00000 0.00000 0.00015 0.00015 -0.41177 D99 -2.33973 0.00000 0.00000 0.00010 0.00010 -2.33963 D100 1.38805 0.00000 0.00000 0.00006 0.00006 1.38812 D101 -0.05630 0.00000 0.00000 0.00019 0.00019 -0.05610 D102 -1.98411 0.00000 0.00000 0.00015 0.00015 -1.98396 D103 1.74367 0.00000 0.00000 0.00011 0.00011 1.74378 D104 -1.17495 0.00000 0.00000 0.00003 0.00003 -1.17491 D105 -3.10276 0.00000 0.00000 -0.00001 -0.00001 -3.10277 D106 0.62502 0.00000 0.00000 -0.00005 -0.00005 0.62497 D107 1.61217 0.00000 0.00000 0.00005 0.00005 1.61221 D108 -0.31565 0.00000 0.00000 0.00000 0.00000 -0.31565 D109 -2.87105 0.00000 0.00000 -0.00004 -0.00004 -2.87109 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-2.789741D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0205 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3924 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,12) 2.7773 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6767 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7768 -DE/DX = 0.0 ! ! R15 R(3,13) 2.4574 -DE/DX = 0.0 ! ! R16 R(4,10) 2.7767 -DE/DX = 0.0 ! ! R17 R(4,13) 2.3923 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,9) 2.0204 -DE/DX = 0.0 ! ! R21 R(5,10) 2.6768 -DE/DX = 0.0 ! ! R22 R(5,11) 2.457 -DE/DX = 0.0 ! ! R23 R(5,12) 2.3924 -DE/DX = 0.0 ! ! R24 R(7,9) 2.4571 -DE/DX = 0.0 ! ! R25 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,10) 2.7772 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R30 R(10,13) 1.3892 -DE/DX = 0.0 ! ! R31 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9976 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8812 -DE/DX = 0.0 ! ! A3 A(2,1,15) 127.3201 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8201 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.0839 -DE/DX = 0.0 ! ! A6 A(3,1,15) 87.0893 -DE/DX = 0.0 ! ! A7 A(3,1,16) 85.5551 -DE/DX = 0.0 ! ! A8 A(4,1,15) 82.2596 -DE/DX = 0.0 ! ! A9 A(4,1,16) 122.6621 -DE/DX = 0.0 ! ! A10 A(10,1,15) 48.7971 -DE/DX = 0.0 ! ! A11 A(10,1,16) 49.2326 -DE/DX = 0.0 ! ! A12 A(15,1,16) 43.5871 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5065 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1873 -DE/DX = 0.0 ! ! A15 A(1,2,9) 96.2251 -DE/DX = 0.0 ! ! A16 A(1,2,12) 106.9377 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1904 -DE/DX = 0.0 ! ! A18 A(5,2,13) 96.2279 -DE/DX = 0.0 ! ! A19 A(5,2,16) 106.9349 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.4213 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.4793 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.825 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4067 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.8075 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5662 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4517 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1368 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1413 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4473 -DE/DX = 0.0 ! ! A30 A(12,2,16) 54.8015 -DE/DX = 0.0 ! ! A31 A(2,5,7) 119.0001 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.8713 -DE/DX = 0.0 ! ! A33 A(2,5,11) 127.3347 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8212 -DE/DX = 0.0 ! ! A35 A(7,5,10) 131.0707 -DE/DX = 0.0 ! ! A36 A(7,5,11) 87.088 -DE/DX = 0.0 ! ! A37 A(7,5,12) 85.5337 -DE/DX = 0.0 ! ! A38 A(8,5,11) 82.2568 -DE/DX = 0.0 ! ! A39 A(8,5,12) 122.6697 -DE/DX = 0.0 ! ! A40 A(10,5,11) 48.7995 -DE/DX = 0.0 ! ! A41 A(10,5,12) 49.2308 -DE/DX = 0.0 ! ! A42 A(11,5,12) 43.5893 -DE/DX = 0.0 ! ! A43 A(2,9,7) 48.7955 -DE/DX = 0.0 ! ! A44 A(2,9,8) 49.2322 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.0638 -DE/DX = 0.0 ! ! A46 A(7,9,8) 43.5896 -DE/DX = 0.0 ! ! A47 A(7,9,10) 127.3319 -DE/DX = 0.0 ! ! A48 A(7,9,11) 87.0826 -DE/DX = 0.0 ! ! A49 A(7,9,12) 82.258 -DE/DX = 0.0 ! ! A50 A(8,9,11) 85.5287 -DE/DX = 0.0 ! ! A51 A(8,9,12) 122.6722 -DE/DX = 0.0 ! ! A52 A(10,9,11) 119.0116 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8655 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8185 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5665 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4495 -DE/DX = 0.0 ! ! A57 A(1,10,9) 96.229 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.4051 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1438 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1381 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.4781 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4557 -DE/DX = 0.0 ! ! A63 A(4,10,8) 54.8079 -DE/DX = 0.0 ! ! A64 A(4,10,9) 106.9394 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.8059 -DE/DX = 0.0 ! ! A66 A(5,10,13) 96.2244 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4207 -DE/DX = 0.0 ! ! A68 A(8,10,13) 106.939 -DE/DX = 0.0 ! ! A69 A(8,10,14) 86.8241 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.5065 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.1907 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1867 -DE/DX = 0.0 ! ! A73 A(2,13,3) 48.7941 -DE/DX = 0.0 ! ! A74 A(2,13,4) 49.2363 -DE/DX = 0.0 ! ! A75 A(2,13,15) 131.0751 -DE/DX = 0.0 ! ! A76 A(3,13,4) 43.5866 -DE/DX = 0.0 ! ! A77 A(3,13,10) 127.3193 -DE/DX = 0.0 ! ! A78 A(3,13,15) 87.0815 -DE/DX = 0.0 ! ! A79 A(3,13,16) 82.2687 -DE/DX = 0.0 ! ! A80 A(4,13,15) 85.5453 -DE/DX = 0.0 ! ! A81 A(4,13,16) 122.6724 -DE/DX = 0.0 ! ! A82 A(10,13,15) 119.007 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.8721 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8192 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7809 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.0899 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) -134.0628 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) -113.6863 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 35.8039 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -164.5051 -DE/DX = 0.0 ! ! D7 D(4,1,2,9) 79.5221 -DE/DX = 0.0 ! ! D8 D(4,1,2,12) 99.8986 -DE/DX = 0.0 ! ! D9 D(15,1,2,5) -67.3223 -DE/DX = 0.0 ! ! D10 D(15,1,2,6) 92.3687 -DE/DX = 0.0 ! ! D11 D(15,1,2,9) -23.6041 -DE/DX = 0.0 ! ! D12 D(15,1,2,12) -3.2276 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) 146.0866 -DE/DX = 0.0 ! ! D14 D(3,1,10,8) 172.3771 -DE/DX = 0.0 ! ! D15 D(3,1,10,9) 123.5093 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) -113.6516 -DE/DX = 0.0 ! ! D17 D(15,1,10,5) 177.5609 -DE/DX = 0.0 ! ! D18 D(15,1,10,8) -156.1487 -DE/DX = 0.0 ! ! D19 D(15,1,10,9) 154.9836 -DE/DX = 0.0 ! ! D20 D(15,1,10,14) -82.1773 -DE/DX = 0.0 ! ! D21 D(16,1,10,5) 118.6432 -DE/DX = 0.0 ! ! D22 D(16,1,10,8) 144.9336 -DE/DX = 0.0 ! ! D23 D(16,1,10,9) 96.0659 -DE/DX = 0.0 ! ! D24 D(16,1,10,14) -141.095 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 177.7629 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -35.8331 -DE/DX = 0.0 ! ! D27 D(1,2,5,11) 67.2909 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) 18.0725 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) 164.4765 -DE/DX = 0.0 ! ! D30 D(6,2,5,11) -92.3995 -DE/DX = 0.0 ! ! D31 D(13,2,5,7) 134.0308 -DE/DX = 0.0 ! ! D32 D(13,2,5,8) -79.5652 -DE/DX = 0.0 ! ! D33 D(13,2,5,11) 23.5588 -DE/DX = 0.0 ! ! D34 D(16,2,5,7) 113.6475 -DE/DX = 0.0 ! ! D35 D(16,2,5,8) -99.9485 -DE/DX = 0.0 ! ! D36 D(16,2,5,11) 3.1755 -DE/DX = 0.0 ! ! D37 D(1,2,9,7) -154.9962 -DE/DX = 0.0 ! ! D38 D(1,2,9,8) -96.074 -DE/DX = 0.0 ! ! D39 D(1,2,9,11) -123.4874 -DE/DX = 0.0 ! ! D40 D(6,2,9,7) 82.1645 -DE/DX = 0.0 ! ! D41 D(6,2,9,8) 141.0867 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 113.6734 -DE/DX = 0.0 ! ! D43 D(13,2,9,7) -177.6025 -DE/DX = 0.0 ! ! D44 D(13,2,9,8) -118.6803 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) -146.0937 -DE/DX = 0.0 ! ! D46 D(16,2,9,7) 156.1042 -DE/DX = 0.0 ! ! D47 D(16,2,9,8) -144.9736 -DE/DX = 0.0 ! ! D48 D(16,2,9,11) -172.387 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) -138.6276 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) 138.6367 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) -179.9781 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) 179.9905 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) 97.2549 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.6401 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) -97.2813 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) 179.9831 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) -138.6317 -DE/DX = 0.0 ! ! D58 D(5,2,13,3) 154.9856 -DE/DX = 0.0 ! ! D59 D(5,2,13,4) 96.0689 -DE/DX = 0.0 ! ! D60 D(5,2,13,15) 123.5198 -DE/DX = 0.0 ! ! D61 D(6,2,13,3) -82.1756 -DE/DX = 0.0 ! ! D62 D(6,2,13,4) -141.0922 -DE/DX = 0.0 ! ! D63 D(6,2,13,15) -113.6414 -DE/DX = 0.0 ! ! D64 D(9,2,13,3) 177.563 -DE/DX = 0.0 ! ! D65 D(9,2,13,4) 118.6464 -DE/DX = 0.0 ! ! D66 D(9,2,13,15) 146.0972 -DE/DX = 0.0 ! ! D67 D(12,2,13,3) -156.1457 -DE/DX = 0.0 ! ! D68 D(12,2,13,4) 144.9377 -DE/DX = 0.0 ! ! D69 D(12,2,13,15) 172.3886 -DE/DX = 0.0 ! ! D70 D(13,2,16,1) 51.7175 -DE/DX = 0.0 ! ! D71 D(1,4,10,13) -51.7248 -DE/DX = 0.0 ! ! D72 D(7,5,10,1) -146.0815 -DE/DX = 0.0 ! ! D73 D(7,5,10,4) -172.3728 -DE/DX = 0.0 ! ! D74 D(7,5,10,13) -123.475 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) 113.6871 -DE/DX = 0.0 ! ! D76 D(11,5,10,1) -177.5994 -DE/DX = 0.0 ! ! D77 D(11,5,10,4) 156.1093 -DE/DX = 0.0 ! ! D78 D(11,5,10,13) -154.9929 -DE/DX = 0.0 ! ! D79 D(11,5,10,14) 82.1692 -DE/DX = 0.0 ! ! D80 D(12,5,10,1) -118.6787 -DE/DX = 0.0 ! ! D81 D(12,5,10,4) -144.97 -DE/DX = 0.0 ! ! D82 D(12,5,10,13) -96.0722 -DE/DX = 0.0 ! ! D83 D(12,5,10,14) 141.0899 -DE/DX = 0.0 ! ! D84 D(9,5,12,2) 116.2615 -DE/DX = 0.0 ! ! D85 D(5,8,9,10) -116.2558 -DE/DX = 0.0 ! ! D86 D(7,9,10,1) 23.5534 -DE/DX = 0.0 ! ! D87 D(7,9,10,4) 3.172 -DE/DX = 0.0 ! ! D88 D(7,9,10,13) 67.2852 -DE/DX = 0.0 ! ! D89 D(7,9,10,14) -92.4038 -DE/DX = 0.0 ! ! D90 D(11,9,10,1) 134.0264 -DE/DX = 0.0 ! ! D91 D(11,9,10,4) 113.645 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) 177.7582 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) 18.0692 -DE/DX = 0.0 ! ! D94 D(12,9,10,1) -79.5651 -DE/DX = 0.0 ! ! D95 D(12,9,10,4) -99.9465 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) -35.8332 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) 164.4778 -DE/DX = 0.0 ! ! D98 D(5,10,13,3) -23.601 -DE/DX = 0.0 ! ! D99 D(5,10,13,15) -134.0566 -DE/DX = 0.0 ! ! D100 D(5,10,13,16) 79.5296 -DE/DX = 0.0 ! ! D101 D(8,10,13,3) -3.2256 -DE/DX = 0.0 ! ! D102 D(8,10,13,15) -113.6812 -DE/DX = 0.0 ! ! D103 D(8,10,13,16) 99.9051 -DE/DX = 0.0 ! ! D104 D(9,10,13,3) -67.3195 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) -177.7751 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) 35.8111 -DE/DX = 0.0 ! ! D107 D(14,10,13,3) 92.3703 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) -18.0853 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) -164.4991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881164 0.251056 1.331808 2 6 0 -0.357987 -0.374601 1.387534 3 1 0 1.698917 -0.159906 1.897658 4 1 0 0.918678 1.319669 1.228706 5 6 0 -1.423267 0.102151 0.633916 6 1 0 -0.399077 -1.390241 1.740018 7 1 0 -2.362113 -0.422455 0.667503 8 1 0 -1.523365 1.161948 0.489670 9 6 0 -0.825754 -0.327399 -1.247677 10 6 0 0.413567 0.297944 -1.303345 11 1 0 -1.643626 0.083831 -1.813104 12 1 0 -0.863251 -1.396079 -1.145137 13 6 0 1.478701 -0.179139 -0.549769 14 1 0 0.454983 1.313610 -1.655706 15 1 0 2.417798 0.345025 -0.583379 16 1 0 1.578333 -1.238964 -0.405300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389261 0.000000 3 H 1.076009 2.130064 0.000000 4 H 1.074231 2.127358 1.801503 0.000000 5 C 2.412390 1.389263 3.378424 2.705703 0.000000 6 H 2.121205 1.075853 2.437243 3.056392 2.121240 7 H 3.378426 2.130084 4.251374 3.756798 1.075998 8 H 2.705675 2.127263 3.756704 2.556291 1.074242 9 C 3.146731 2.676821 4.036725 3.447948 2.020378 10 C 2.676728 2.878966 3.479680 2.776750 2.676803 11 H 4.036458 3.479527 5.000175 4.164769 2.456990 12 H 3.448375 2.777253 4.165505 4.023144 2.392350 13 C 2.020507 2.676709 2.457390 2.392285 3.146689 14 H 3.199358 3.573834 4.042898 2.921452 3.199660 15 H 2.457237 3.479560 2.631974 2.545770 4.036653 16 H 2.392435 2.776817 2.546080 3.106722 3.447921 6 7 8 9 10 6 H 0.000000 7 H 2.437296 0.000000 8 H 3.056315 1.801514 0.000000 9 C 3.199689 2.457101 2.392318 0.000000 10 C 3.573852 3.479600 2.777249 1.389270 0.000000 11 H 4.043076 2.631722 2.545499 1.075979 2.130198 12 H 2.922261 2.545623 3.106742 1.074243 2.127206 13 C 3.199366 4.036435 3.448383 2.412378 1.389242 14 H 4.423932 4.043173 2.922242 2.121246 1.075849 15 H 4.042784 5.000128 4.165520 3.378472 2.130143 16 H 2.921545 4.164698 4.023168 2.705585 2.127264 11 12 13 14 15 11 H 0.000000 12 H 1.801471 0.000000 13 C 3.378475 2.705576 0.000000 14 H 2.437476 3.056278 2.121178 0.000000 15 H 4.251542 3.756634 1.076002 2.437353 0.000000 16 H 3.756690 2.556048 1.074257 3.056316 1.801509 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 -0.977195 1.206058 -0.256899 2 6 0 -1.412449 -0.000119 0.277645 3 1 0 -1.301316 2.125566 0.198345 4 1 0 -0.822830 1.277908 -1.317550 5 6 0 -0.976903 -1.206332 -0.256586 6 1 0 -1.804274 -0.000006 1.279609 7 1 0 -1.300538 -2.125808 0.199041 8 1 0 -0.823026 -1.278383 -1.317306 9 6 0 0.977221 -1.206105 0.256566 10 6 0 1.412455 0.000233 -0.277654 11 1 0 1.300914 -2.125587 -0.198964 12 1 0 0.823397 -1.278105 1.317297 13 6 0 0.976894 1.206273 0.256898 14 1 0 1.804258 0.000468 -1.279623 15 1 0 1.300604 2.125955 -0.198270 16 1 0 0.822668 1.277942 1.317608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906367 4.0337640 2.4716372 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28001 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34111 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57357 0.88001 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06961 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12132 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29576 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48849 1.61267 1.62736 1.67688 Alpha virt. eigenvalues -- 1.77722 1.95842 2.00062 2.28242 2.30808 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373118 0.438478 0.387643 0.397081 -0.112836 -0.042386 2 C 0.438478 5.303763 -0.044497 -0.049717 0.438400 0.407696 3 H 0.387643 -0.044497 0.471770 -0.024076 0.003386 -0.002380 4 H 0.397081 -0.049717 -0.024076 0.474381 0.000556 0.002274 5 C -0.112836 0.438400 0.003386 0.000556 5.373144 -0.042380 6 H -0.042386 0.407696 -0.002380 0.002274 -0.042380 0.468739 7 H 0.003386 -0.044493 -0.000062 -0.000042 0.387642 -0.002380 8 H 0.000553 -0.049733 -0.000042 0.001854 0.397084 0.002274 9 C -0.018447 -0.055802 0.000187 0.000461 0.093364 0.000219 10 C -0.055814 -0.052672 0.001083 -0.006389 -0.055808 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010557 -0.000016 12 H 0.000460 -0.006383 -0.000011 -0.000005 -0.020998 0.000397 13 C 0.093296 -0.055814 -0.010538 -0.021003 -0.018449 0.000215 14 H 0.000215 0.000010 -0.000016 0.000398 0.000218 0.000004 15 H -0.010546 0.001083 -0.000292 -0.000562 0.000187 -0.000016 16 H -0.020994 -0.006389 -0.000562 0.000958 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000553 -0.018447 -0.055814 0.000187 0.000460 2 C -0.044493 -0.049733 -0.055802 -0.052672 0.001084 -0.006383 3 H -0.000062 -0.000042 0.000187 0.001083 0.000000 -0.000011 4 H -0.000042 0.001854 0.000461 -0.006389 -0.000011 -0.000005 5 C 0.387642 0.397084 0.093364 -0.055808 -0.010557 -0.020998 6 H -0.002380 0.002274 0.000219 0.000010 -0.000016 0.000397 7 H 0.471778 -0.024074 -0.010552 0.001084 -0.000292 -0.000563 8 H -0.024074 0.474395 -0.021000 -0.006383 -0.000563 0.000958 9 C -0.010552 -0.021000 5.373108 0.438415 0.387642 0.397081 10 C 0.001084 -0.006383 0.438415 5.303786 -0.044474 -0.049746 11 H -0.000292 -0.000563 0.387642 -0.044474 0.471750 -0.024077 12 H -0.000563 0.000958 0.397081 -0.049746 -0.024077 0.474414 13 C 0.000187 0.000460 -0.112840 0.438478 0.003385 0.000554 14 H -0.000016 0.000397 -0.042378 0.407689 -0.002379 0.002275 15 H 0.000000 -0.000011 0.003385 -0.044484 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000556 -0.049738 -0.000042 0.001856 13 14 15 16 1 C 0.093296 0.000215 -0.010546 -0.020994 2 C -0.055814 0.000010 0.001083 -0.006389 3 H -0.010538 -0.000016 -0.000292 -0.000562 4 H -0.021003 0.000398 -0.000562 0.000958 5 C -0.018449 0.000218 0.000187 0.000461 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112840 -0.042378 0.003385 0.000556 10 C 0.438478 0.407689 -0.044484 -0.049738 11 H 0.003385 -0.002379 -0.000062 -0.000042 12 H 0.000554 0.002275 -0.000042 0.001856 13 C 5.373117 -0.042389 0.387646 0.397081 14 H -0.042389 0.468753 -0.002379 0.002275 15 H 0.387646 -0.002379 0.471750 -0.024075 16 H 0.397081 0.002275 -0.024075 0.474407 Mulliken atomic charges: 1 1 C -0.433394 2 C -0.225013 3 H 0.218406 4 H 0.223841 5 C -0.433414 6 H 0.207331 7 H 0.218408 8 H 0.223836 9 C -0.433399 10 C -0.225036 11 H 0.218425 12 H 0.223830 13 C -0.433387 14 H 0.207322 15 H 0.218419 16 H 0.223824 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008853 2 C -0.017682 5 C 0.008831 9 C 0.008855 10 C -0.017714 13 C 0.008856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3741 YY= -35.6422 ZZ= -36.8764 XY= -0.0012 XZ= -2.0246 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3220 ZZ= 2.0878 XY= -0.0012 XZ= -2.0246 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 0.0005 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0022 XXZ= 0.0012 XZZ= 0.0000 YZZ= -0.0008 YYZ= -0.0007 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6422 YYYY= -308.2313 ZZZZ= -86.4952 XXXY= -0.0080 XXXZ= -13.2340 YYYX= -0.0032 YYYZ= -0.0024 ZZZX= -2.6513 ZZZY= -0.0006 XXYY= -111.4797 XXZZ= -73.4613 YYZZ= -68.8246 XXYZ= -0.0006 YYXZ= -4.0254 ZZXY= 0.0001 N-N= 2.317595227054D+02 E-N=-1.001859952279D+03 KE= 2.312267893215D+02 1|1|UNPC-CHWS-265|FTS|RHF|3-21G|C6H10|SMW110|28-Oct-2012|0||# opt=(cal cfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Chair RC E||0,1|C,0.8811639837,0.2510557325,1.3318076438|C,-0.3579869043,-0.374 6007004,1.3875343422|H,1.6989168501,-0.159905573,1.8976584299|H,0.9186 779168,1.3196692562,1.2287058486|C,-1.4232665378,0.1021506493,0.633916 3595|H,-0.399076975,-1.390241379,1.7400181726|H,-2.3621130488,-0.42245 45181,0.667503092|H,-1.5233646827,1.1619478502,0.489669828|C,-0.825754 1741,-0.3273985791,-1.2476766777|C,0.413567415,0.2979436809,-1.3033447 613|H,-1.6436256561,0.0838306269,-1.8131037926|H,-0.863250933,-1.39607 88832,-1.145136863|C,1.478700907,-0.1791390341,-0.5497693222|H,0.45498 26312,1.3136100591,-1.6557062247|H,2.4177978948,0.3450249076,-0.583378 6002|H,1.5783334931,-1.238963996,-0.4052995249||Version=EM64W-G09RevC. 01|State=1-A|HF=-231.6193224|RMSD=2.629e-009|RMSF=1.430e-005|Dipole=0. 0000342,-0.0000084,0.0000684|Quadrupole=1.8685667,1.6721299,-3.5406965 ,0.413273,1.8973232,-1.1942958|PG=C01 [X(C6H10)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 21:45:26 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\smw110\Desktop\Module_3\22c_chair_RCE.chk --------- Chair RCE --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8811639837,0.2510557325,1.3318076438 C,0,-0.3579869043,-0.3746007004,1.3875343422 H,0,1.6989168501,-0.159905573,1.8976584299 H,0,0.9186779168,1.3196692562,1.2287058486 C,0,-1.4232665378,0.1021506493,0.6339163595 H,0,-0.399076975,-1.390241379,1.7400181726 H,0,-2.3621130488,-0.4224545181,0.667503092 H,0,-1.5233646827,1.1619478502,0.489669828 C,0,-0.8257541741,-0.3273985791,-1.2476766777 C,0,0.413567415,0.2979436809,-1.3033447613 H,0,-1.6436256561,0.0838306269,-1.8131037926 H,0,-0.863250933,-1.3960788832,-1.145136863 C,0,1.478700907,-0.1791390341,-0.5497693222 H,0,0.4549826312,1.3136100591,-1.6557062247 H,0,2.4177978948,0.3450249076,-0.5833786002 H,0,1.5783334931,-1.238963996,-0.4052995249 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6767 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.0205 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3924 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.879 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.7773 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.6767 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7768 calculate D2E/DX2 analytically ! ! R15 R(3,13) 2.4574 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.7767 calculate D2E/DX2 analytically ! ! R17 R(4,13) 2.3923 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.0204 calculate D2E/DX2 analytically ! ! R21 R(5,10) 2.6768 calculate D2E/DX2 analytically ! ! R22 R(5,11) 2.457 calculate D2E/DX2 analytically ! ! R23 R(5,12) 2.3924 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.4571 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.3923 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.7772 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.3892 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9976 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8812 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 127.3201 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8201 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 131.0839 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 87.0893 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 85.5551 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 82.2596 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 122.6621 calculate D2E/DX2 analytically ! ! A10 A(10,1,15) 48.7971 calculate D2E/DX2 analytically ! ! A11 A(10,1,16) 49.2326 calculate D2E/DX2 analytically ! ! A12 A(15,1,16) 43.5871 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 120.5065 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 118.1873 calculate D2E/DX2 analytically ! ! A15 A(1,2,9) 96.2251 calculate D2E/DX2 analytically ! ! A16 A(1,2,12) 106.9377 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 118.1904 calculate D2E/DX2 analytically ! ! A18 A(5,2,13) 96.2279 calculate D2E/DX2 analytically ! ! A19 A(5,2,16) 106.9349 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 109.4213 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 122.4793 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 86.825 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.4067 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.8075 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 53.5662 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 59.4517 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 44.1368 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 44.1413 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 59.4473 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 54.8015 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 119.0001 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 118.8713 calculate D2E/DX2 analytically ! ! A33 A(2,5,11) 127.3347 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 113.8212 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 131.0707 calculate D2E/DX2 analytically ! ! A36 A(7,5,11) 87.088 calculate D2E/DX2 analytically ! ! A37 A(7,5,12) 85.5337 calculate D2E/DX2 analytically ! ! A38 A(8,5,11) 82.2568 calculate D2E/DX2 analytically ! ! A39 A(8,5,12) 122.6697 calculate D2E/DX2 analytically ! ! A40 A(10,5,11) 48.7995 calculate D2E/DX2 analytically ! ! A41 A(10,5,12) 49.2308 calculate D2E/DX2 analytically ! ! A42 A(11,5,12) 43.5893 calculate D2E/DX2 analytically ! ! A43 A(2,9,7) 48.7955 calculate D2E/DX2 analytically ! ! A44 A(2,9,8) 49.2322 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 131.0638 calculate D2E/DX2 analytically ! ! A46 A(7,9,8) 43.5896 calculate D2E/DX2 analytically ! ! A47 A(7,9,10) 127.3319 calculate D2E/DX2 analytically ! ! A48 A(7,9,11) 87.0826 calculate D2E/DX2 analytically ! ! A49 A(7,9,12) 82.258 calculate D2E/DX2 analytically ! ! A50 A(8,9,11) 85.5287 calculate D2E/DX2 analytically ! ! A51 A(8,9,12) 122.6722 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 119.0116 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8655 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 113.8185 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 53.5665 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 59.4495 calculate D2E/DX2 analytically ! ! A57 A(1,10,9) 96.229 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 109.4051 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 44.1438 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 44.1381 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 122.4781 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 59.4557 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 54.8079 calculate D2E/DX2 analytically ! ! A64 A(4,10,9) 106.9394 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 86.8059 calculate D2E/DX2 analytically ! ! A66 A(5,10,13) 96.2244 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 109.4207 calculate D2E/DX2 analytically ! ! A68 A(8,10,13) 106.939 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 86.8241 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 120.5065 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 118.1907 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 118.1867 calculate D2E/DX2 analytically ! ! A73 A(2,13,3) 48.7941 calculate D2E/DX2 analytically ! ! A74 A(2,13,4) 49.2363 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 131.0751 calculate D2E/DX2 analytically ! ! A76 A(3,13,4) 43.5866 calculate D2E/DX2 analytically ! ! A77 A(3,13,10) 127.3193 calculate D2E/DX2 analytically ! ! A78 A(3,13,15) 87.0815 calculate D2E/DX2 analytically ! ! A79 A(3,13,16) 82.2687 calculate D2E/DX2 analytically ! ! A80 A(4,13,15) 85.5453 calculate D2E/DX2 analytically ! ! A81 A(4,13,16) 122.6724 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 119.007 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 118.8721 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 113.8192 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.7809 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -18.0899 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,9) -134.0628 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,12) -113.6863 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 35.8039 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -164.5051 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,9) 79.5221 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,12) 99.8986 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,5) -67.3223 calculate D2E/DX2 analytically ! ! D10 D(15,1,2,6) 92.3687 calculate D2E/DX2 analytically ! ! D11 D(15,1,2,9) -23.6041 calculate D2E/DX2 analytically ! ! D12 D(15,1,2,12) -3.2276 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) 146.0866 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) 172.3771 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,9) 123.5093 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) -113.6516 calculate D2E/DX2 analytically ! ! D17 D(15,1,10,5) 177.5609 calculate D2E/DX2 analytically ! ! D18 D(15,1,10,8) -156.1487 calculate D2E/DX2 analytically ! ! D19 D(15,1,10,9) 154.9836 calculate D2E/DX2 analytically ! ! D20 D(15,1,10,14) -82.1773 calculate D2E/DX2 analytically ! ! D21 D(16,1,10,5) 118.6432 calculate D2E/DX2 analytically ! ! D22 D(16,1,10,8) 144.9336 calculate D2E/DX2 analytically ! ! D23 D(16,1,10,9) 96.0659 calculate D2E/DX2 analytically ! ! D24 D(16,1,10,14) -141.095 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) 177.7629 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) -35.8331 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,11) 67.2909 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) 18.0725 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) 164.4765 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,11) -92.3995 calculate D2E/DX2 analytically ! ! D31 D(13,2,5,7) 134.0308 calculate D2E/DX2 analytically ! ! D32 D(13,2,5,8) -79.5652 calculate D2E/DX2 analytically ! ! D33 D(13,2,5,11) 23.5588 calculate D2E/DX2 analytically ! ! D34 D(16,2,5,7) 113.6475 calculate D2E/DX2 analytically ! ! D35 D(16,2,5,8) -99.9485 calculate D2E/DX2 analytically ! ! D36 D(16,2,5,11) 3.1755 calculate D2E/DX2 analytically ! ! D37 D(1,2,9,7) -154.9962 calculate D2E/DX2 analytically ! ! D38 D(1,2,9,8) -96.074 calculate D2E/DX2 analytically ! ! D39 D(1,2,9,11) -123.4874 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,7) 82.1645 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,8) 141.0867 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) 113.6734 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,7) -177.6025 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,8) -118.6803 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) -146.0937 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,7) 156.1042 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,8) -144.9736 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) -172.387 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) -138.6276 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) 138.6367 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) -179.9781 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) 179.9905 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) 97.2549 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) 138.6401 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) -97.2813 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) 179.9831 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) -138.6317 calculate D2E/DX2 analytically ! ! D58 D(5,2,13,3) 154.9856 calculate D2E/DX2 analytically ! ! D59 D(5,2,13,4) 96.0689 calculate D2E/DX2 analytically ! ! D60 D(5,2,13,15) 123.5198 calculate D2E/DX2 analytically ! ! D61 D(6,2,13,3) -82.1756 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,4) -141.0922 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,15) -113.6414 calculate D2E/DX2 analytically ! ! D64 D(9,2,13,3) 177.563 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,4) 118.6464 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,15) 146.0972 calculate D2E/DX2 analytically ! ! D67 D(12,2,13,3) -156.1457 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,4) 144.9377 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,15) 172.3886 calculate D2E/DX2 analytically ! ! D70 D(13,2,16,1) 51.7175 calculate D2E/DX2 analytically ! ! D71 D(1,4,10,13) -51.7248 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) -146.0815 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) -172.3728 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,13) -123.475 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) 113.6871 calculate D2E/DX2 analytically ! ! D76 D(11,5,10,1) -177.5994 calculate D2E/DX2 analytically ! ! D77 D(11,5,10,4) 156.1093 calculate D2E/DX2 analytically ! ! D78 D(11,5,10,13) -154.9929 calculate D2E/DX2 analytically ! ! D79 D(11,5,10,14) 82.1692 calculate D2E/DX2 analytically ! ! D80 D(12,5,10,1) -118.6787 calculate D2E/DX2 analytically ! ! D81 D(12,5,10,4) -144.97 calculate D2E/DX2 analytically ! ! D82 D(12,5,10,13) -96.0722 calculate D2E/DX2 analytically ! ! D83 D(12,5,10,14) 141.0899 calculate D2E/DX2 analytically ! ! D84 D(9,5,12,2) 116.2615 calculate D2E/DX2 analytically ! ! D85 D(5,8,9,10) -116.2558 calculate D2E/DX2 analytically ! ! D86 D(7,9,10,1) 23.5534 calculate D2E/DX2 analytically ! ! D87 D(7,9,10,4) 3.172 calculate D2E/DX2 analytically ! ! D88 D(7,9,10,13) 67.2852 calculate D2E/DX2 analytically ! ! D89 D(7,9,10,14) -92.4038 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,1) 134.0264 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,4) 113.645 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) 177.7582 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) 18.0692 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,1) -79.5651 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,4) -99.9465 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) -35.8332 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) 164.4778 calculate D2E/DX2 analytically ! ! D98 D(5,10,13,3) -23.601 calculate D2E/DX2 analytically ! ! D99 D(5,10,13,15) -134.0566 calculate D2E/DX2 analytically ! ! D100 D(5,10,13,16) 79.5296 calculate D2E/DX2 analytically ! ! D101 D(8,10,13,3) -3.2256 calculate D2E/DX2 analytically ! ! D102 D(8,10,13,15) -113.6812 calculate D2E/DX2 analytically ! ! D103 D(8,10,13,16) 99.9051 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,3) -67.3195 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) -177.7751 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) 35.8111 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,3) 92.3703 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) -18.0853 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) -164.4991 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 0.881164 0.251056 1.331808 2 6 0 -0.357987 -0.374601 1.387534 3 1 0 1.698917 -0.159906 1.897658 4 1 0 0.918678 1.319669 1.228706 5 6 0 -1.423267 0.102151 0.633916 6 1 0 -0.399077 -1.390241 1.740018 7 1 0 -2.362113 -0.422455 0.667503 8 1 0 -1.523365 1.161948 0.489670 9 6 0 -0.825754 -0.327399 -1.247677 10 6 0 0.413567 0.297944 -1.303345 11 1 0 -1.643626 0.083831 -1.813104 12 1 0 -0.863251 -1.396079 -1.145137 13 6 0 1.478701 -0.179139 -0.549769 14 1 0 0.454983 1.313610 -1.655706 15 1 0 2.417798 0.345025 -0.583379 16 1 0 1.578333 -1.238964 -0.405300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389261 0.000000 3 H 1.076009 2.130064 0.000000 4 H 1.074231 2.127358 1.801503 0.000000 5 C 2.412390 1.389263 3.378424 2.705703 0.000000 6 H 2.121205 1.075853 2.437243 3.056392 2.121240 7 H 3.378426 2.130084 4.251374 3.756798 1.075998 8 H 2.705675 2.127263 3.756704 2.556291 1.074242 9 C 3.146731 2.676821 4.036725 3.447948 2.020378 10 C 2.676728 2.878966 3.479680 2.776750 2.676803 11 H 4.036458 3.479527 5.000175 4.164769 2.456990 12 H 3.448375 2.777253 4.165505 4.023144 2.392350 13 C 2.020507 2.676709 2.457390 2.392285 3.146689 14 H 3.199358 3.573834 4.042898 2.921452 3.199660 15 H 2.457237 3.479560 2.631974 2.545770 4.036653 16 H 2.392435 2.776817 2.546080 3.106722 3.447921 6 7 8 9 10 6 H 0.000000 7 H 2.437296 0.000000 8 H 3.056315 1.801514 0.000000 9 C 3.199689 2.457101 2.392318 0.000000 10 C 3.573852 3.479600 2.777249 1.389270 0.000000 11 H 4.043076 2.631722 2.545499 1.075979 2.130198 12 H 2.922261 2.545623 3.106742 1.074243 2.127206 13 C 3.199366 4.036435 3.448383 2.412378 1.389242 14 H 4.423932 4.043173 2.922242 2.121246 1.075849 15 H 4.042784 5.000128 4.165520 3.378472 2.130143 16 H 2.921545 4.164698 4.023168 2.705585 2.127264 11 12 13 14 15 11 H 0.000000 12 H 1.801471 0.000000 13 C 3.378475 2.705576 0.000000 14 H 2.437476 3.056278 2.121178 0.000000 15 H 4.251542 3.756634 1.076002 2.437353 0.000000 16 H 3.756690 2.556048 1.074257 3.056316 1.801509 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 -0.977195 1.206058 -0.256899 2 6 0 -1.412449 -0.000119 0.277645 3 1 0 -1.301316 2.125566 0.198345 4 1 0 -0.822830 1.277908 -1.317550 5 6 0 -0.976903 -1.206332 -0.256586 6 1 0 -1.804274 -0.000006 1.279609 7 1 0 -1.300538 -2.125808 0.199041 8 1 0 -0.823026 -1.278383 -1.317306 9 6 0 0.977221 -1.206105 0.256566 10 6 0 1.412455 0.000233 -0.277654 11 1 0 1.300914 -2.125587 -0.198964 12 1 0 0.823397 -1.278105 1.317297 13 6 0 0.976894 1.206273 0.256898 14 1 0 1.804258 0.000468 -1.279623 15 1 0 1.300604 2.125955 -0.198270 16 1 0 0.822668 1.277942 1.317608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906367 4.0337640 2.4716372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7595227054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\smw110\Desktop\Module_3\22c_chair_RCE.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) 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=4687320. SCF Done: E(RHF) = -231.619322449 A.U. after 1 cycles Convg = 0.5799D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-10 5.56D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.71D-11 2.08D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.25D-12 4.81D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.49D-14 7.66D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.56D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28001 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34111 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57357 0.88001 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06961 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12132 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29576 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48849 1.61267 1.62736 1.67688 Alpha virt. eigenvalues -- 1.77722 1.95842 2.00062 2.28242 2.30808 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373118 0.438478 0.387643 0.397081 -0.112836 -0.042386 2 C 0.438478 5.303763 -0.044497 -0.049717 0.438400 0.407696 3 H 0.387643 -0.044497 0.471770 -0.024076 0.003386 -0.002380 4 H 0.397081 -0.049717 -0.024076 0.474381 0.000556 0.002274 5 C -0.112836 0.438400 0.003386 0.000556 5.373144 -0.042380 6 H -0.042386 0.407696 -0.002380 0.002274 -0.042380 0.468739 7 H 0.003386 -0.044493 -0.000062 -0.000042 0.387642 -0.002380 8 H 0.000553 -0.049733 -0.000042 0.001854 0.397084 0.002274 9 C -0.018447 -0.055802 0.000187 0.000461 0.093364 0.000219 10 C -0.055814 -0.052672 0.001083 -0.006389 -0.055808 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010557 -0.000016 12 H 0.000460 -0.006383 -0.000011 -0.000005 -0.020998 0.000397 13 C 0.093296 -0.055814 -0.010538 -0.021003 -0.018449 0.000215 14 H 0.000215 0.000010 -0.000016 0.000398 0.000218 0.000004 15 H -0.010546 0.001083 -0.000292 -0.000562 0.000187 -0.000016 16 H -0.020994 -0.006389 -0.000562 0.000958 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000553 -0.018447 -0.055814 0.000187 0.000460 2 C -0.044493 -0.049733 -0.055802 -0.052672 0.001084 -0.006383 3 H -0.000062 -0.000042 0.000187 0.001083 0.000000 -0.000011 4 H -0.000042 0.001854 0.000461 -0.006389 -0.000011 -0.000005 5 C 0.387642 0.397084 0.093364 -0.055808 -0.010557 -0.020998 6 H -0.002380 0.002274 0.000219 0.000010 -0.000016 0.000397 7 H 0.471778 -0.024074 -0.010552 0.001084 -0.000292 -0.000563 8 H -0.024074 0.474395 -0.021000 -0.006383 -0.000563 0.000958 9 C -0.010552 -0.021000 5.373108 0.438415 0.387642 0.397081 10 C 0.001084 -0.006383 0.438415 5.303786 -0.044474 -0.049746 11 H -0.000292 -0.000563 0.387642 -0.044474 0.471750 -0.024077 12 H -0.000563 0.000958 0.397081 -0.049746 -0.024077 0.474414 13 C 0.000187 0.000460 -0.112840 0.438478 0.003385 0.000554 14 H -0.000016 0.000397 -0.042378 0.407689 -0.002379 0.002275 15 H 0.000000 -0.000011 0.003385 -0.044484 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000556 -0.049738 -0.000042 0.001856 13 14 15 16 1 C 0.093296 0.000215 -0.010546 -0.020994 2 C -0.055814 0.000010 0.001083 -0.006389 3 H -0.010538 -0.000016 -0.000292 -0.000562 4 H -0.021003 0.000398 -0.000562 0.000958 5 C -0.018449 0.000218 0.000187 0.000461 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112840 -0.042378 0.003385 0.000556 10 C 0.438478 0.407689 -0.044484 -0.049738 11 H 0.003385 -0.002379 -0.000062 -0.000042 12 H 0.000554 0.002275 -0.000042 0.001856 13 C 5.373117 -0.042389 0.387646 0.397081 14 H -0.042389 0.468753 -0.002379 0.002275 15 H 0.387646 -0.002379 0.471750 -0.024075 16 H 0.397081 0.002275 -0.024075 0.474407 Mulliken atomic charges: 1 1 C -0.433394 2 C -0.225013 3 H 0.218406 4 H 0.223841 5 C -0.433414 6 H 0.207331 7 H 0.218408 8 H 0.223836 9 C -0.433399 10 C -0.225036 11 H 0.218425 12 H 0.223830 13 C -0.433387 14 H 0.207322 15 H 0.218419 16 H 0.223824 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008853 2 C -0.017681 5 C 0.008831 9 C 0.008855 10 C -0.017714 13 C 0.008856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084228 2 C -0.212493 3 H 0.018022 4 H -0.009717 5 C 0.084231 6 H 0.027439 7 H 0.018004 8 H -0.009728 9 C 0.084263 10 C -0.212519 11 H 0.018022 12 H -0.009737 13 C 0.084254 14 H 0.027432 15 H 0.018036 16 H -0.009736 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092532 2 C -0.185054 3 H 0.000000 4 H 0.000000 5 C 0.092507 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092548 10 C -0.185087 11 H 0.000000 12 H 0.000000 13 C 0.092554 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3741 YY= -35.6422 ZZ= -36.8764 XY= -0.0012 XZ= -2.0246 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3220 ZZ= 2.0878 XY= -0.0012 XZ= -2.0246 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 0.0005 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0022 XXZ= 0.0012 XZZ= 0.0000 YZZ= -0.0008 YYZ= -0.0007 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6422 YYYY= -308.2313 ZZZZ= -86.4952 XXXY= -0.0080 XXXZ= -13.2340 YYYX= -0.0032 YYYZ= -0.0024 ZZZX= -2.6513 ZZZY= -0.0006 XXYY= -111.4797 XXZZ= -73.4613 YYZZ= -68.8246 XXYZ= -0.0006 YYXZ= -4.0254 ZZXY= 0.0001 N-N= 2.317595227054D+02 E-N=-1.001859952279D+03 KE= 2.312267893191D+02 Exact polarizability: 64.161 -0.001 70.940 -5.802 -0.001 49.765 Approx polarizability: 63.867 -0.001 69.190 -7.398 -0.001 45.878 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 --- -817.9062 -2.7274 -0.4687 0.0008 0.0009 0.0010 Low frequencies --- 2.1409 209.5426 395.9879 ****** 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 -- -817.9062 209.5426 395.9879 Red. masses -- 9.8861 2.2190 6.7661 Frc consts -- 3.8966 0.0574 0.6251 IR Inten -- 5.8584 1.5759 0.0000 Raman Activ -- 0.0000 0.0000 16.9141 Depolar (P) -- 0.2477 0.4060 0.3841 Depolar (U) -- 0.3970 0.5775 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 3 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 4 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 5 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 6 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 11 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 12 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 13 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 14 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.03 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.2023 421.9821 497.0486 Red. masses -- 4.3762 1.9980 1.8039 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0002 6.3596 0.0000 Raman Activ -- 17.2170 0.0007 3.8823 Depolar (P) -- 0.7500 0.7460 0.5423 Depolar (U) -- 0.8571 0.8545 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 4 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 5 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 13 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0620 574.7735 876.1869 Red. masses -- 1.5775 2.6369 1.6027 Frc consts -- 0.2592 0.5133 0.7249 IR Inten -- 1.2932 0.0000 171.5874 Raman Activ -- 0.0000 36.2071 0.0126 Depolar (P) -- 0.7471 0.7495 0.7222 Depolar (U) -- 0.8553 0.8568 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.37 -0.03 -0.12 4 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.03 0.03 5 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 6 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.35 0.00 -0.18 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.35 -0.03 -0.11 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.31 0.00 -0.17 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 0.03 -0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6421 905.2680 909.6529 Red. masses -- 1.3915 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5581 IR Inten -- 0.2206 30.2215 0.0000 Raman Activ -- 9.7398 0.0000 0.7399 Depolar (P) -- 0.7222 0.4233 0.7500 Depolar (U) -- 0.8387 0.5948 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 2 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 1 0.30 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.25 4 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 5 6 0.01 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 6 1 0.40 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 0.29 0.02 0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.25 8 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 10 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 11 1 -0.32 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 12 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 13 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 14 1 -0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 -0.32 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 16 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1661 1087.1852 1097.1290 Red. masses -- 1.2973 1.9468 1.2731 Frc consts -- 0.7939 1.3558 0.9029 IR Inten -- 3.4834 0.0000 38.4063 Raman Activ -- 0.0000 36.4189 0.0000 Depolar (P) -- 0.6060 0.1282 0.2071 Depolar (U) -- 0.7547 0.2272 0.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 3 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 4 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 5 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 7 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 8 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 9 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 10 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 11 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 12 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 13 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 14 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 15 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4570 1135.3625 1137.3149 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7605 1.2933 0.7820 IR Inten -- 0.0000 4.2967 2.7761 Raman Activ -- 3.5584 0.0000 0.0000 Depolar (P) -- 0.7500 0.7302 0.3051 Depolar (U) -- 0.8571 0.8441 0.4676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.26 0.16 -0.10 0.31 0.27 -0.10 -0.24 -0.12 0.06 4 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 5 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 11 1 -0.26 -0.16 0.10 0.31 0.27 -0.10 -0.24 -0.12 0.06 12 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9477 1221.9673 1247.3655 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9881 12.6178 7.7136 Depolar (P) -- 0.6648 0.0864 0.7500 Depolar (U) -- 0.7986 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 4 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 5 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 8 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 10 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 12 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1524 1367.9001 1391.5613 Red. masses -- 1.3423 1.4595 1.8719 Frc consts -- 1.2699 1.6090 2.1357 IR Inten -- 6.1903 2.9446 0.0000 Raman Activ -- 0.0000 0.0000 23.8821 Depolar (P) -- 0.6304 0.0203 0.2108 Depolar (U) -- 0.7733 0.0399 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 4 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 5 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9349 1414.4289 1575.2543 Red. masses -- 1.3654 1.9619 1.4005 Frc consts -- 1.6037 2.3125 2.0476 IR Inten -- 0.0000 1.1731 4.9123 Raman Activ -- 26.1090 0.0004 0.0000 Depolar (P) -- 0.7500 0.7159 0.7077 Depolar (U) -- 0.8571 0.8345 0.8288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 4 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 5 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 6 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9804 1677.7275 1679.4471 Red. masses -- 1.2440 1.4324 1.2231 Frc consts -- 1.8903 2.3755 2.0326 IR Inten -- 0.0000 0.1980 11.5224 Raman Activ -- 18.3129 0.0002 0.0001 Depolar (P) -- 0.7500 0.7489 0.7462 Depolar (U) -- 0.8571 0.8564 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 3 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 4 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 5 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 11 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 12 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.05 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6988 1732.0206 3299.1521 Red. masses -- 1.2185 2.5175 1.0604 Frc consts -- 2.0280 4.4497 6.8004 IR Inten -- 0.0001 0.0000 18.8528 Raman Activ -- 18.7573 3.3258 0.4087 Depolar (P) -- 0.7470 0.7500 0.7461 Depolar (U) -- 0.8552 0.8571 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.02 0.11 -0.03 -0.01 0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.12 -0.35 -0.18 4 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.28 5 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 6 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.10 0.29 -0.15 8 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.23 9 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 10 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.10 -0.29 -0.15 12 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.22 13 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 -0.01 -0.03 -0.01 14 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.12 0.35 -0.18 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.28 34 35 36 A A A Frequencies -- 3299.6448 3303.9572 3306.0071 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8392 6.8072 IR Inten -- 0.1577 0.0187 42.1481 Raman Activ -- 48.3173 149.0809 0.0571 Depolar (P) -- 0.7498 0.2684 0.3167 Depolar (U) -- 0.8570 0.4232 0.4811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 1 0.10 -0.29 -0.15 -0.10 0.30 0.16 -0.11 0.31 0.16 4 1 -0.05 -0.01 0.29 0.04 0.01 -0.24 0.05 0.01 -0.33 5 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 6 1 0.01 0.00 -0.03 0.14 0.00 -0.36 0.00 0.00 0.01 7 1 -0.12 -0.35 0.18 -0.10 -0.28 0.15 0.11 0.31 -0.16 8 1 0.06 -0.01 -0.35 0.04 -0.01 -0.22 -0.06 0.02 0.34 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 1 -0.12 0.34 0.18 0.10 -0.29 -0.15 -0.11 0.32 0.17 12 1 0.06 0.01 -0.34 -0.04 -0.01 0.23 0.06 0.02 -0.34 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.01 0.00 -0.02 -0.14 0.00 0.36 0.00 0.00 -0.01 15 1 0.10 0.29 -0.15 0.10 0.30 -0.16 0.11 0.30 -0.16 16 1 -0.05 0.01 0.30 -0.04 0.01 0.24 -0.05 0.01 0.33 37 38 39 A A A Frequencies -- 3316.8629 3319.4424 3372.4581 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0349 7.4691 IR Inten -- 26.5731 0.0001 6.2341 Raman Activ -- 0.0006 320.0176 0.0055 Depolar (P) -- 0.5081 0.1415 0.7029 Depolar (U) -- 0.6738 0.2479 0.8255 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 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 4 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 5 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 12 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 -0.06 -0.03 0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 16 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0847 3378.4558 3382.9719 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4936 7.4888 7.4993 IR Inten -- 0.0007 0.0031 43.3069 Raman Activ -- 124.3042 93.7155 0.0079 Depolar (P) -- 0.6448 0.7477 0.7360 Depolar (U) -- 0.7841 0.8556 0.8479 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.01 -0.02 -0.05 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.08 0.24 0.12 -0.11 0.31 0.15 0.09 -0.27 -0.13 4 1 -0.05 -0.02 0.29 -0.06 -0.03 0.42 0.06 0.03 -0.36 5 6 0.01 0.02 -0.05 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.16 -0.01 0.00 0.02 0.06 0.00 -0.16 7 1 -0.11 -0.32 0.15 0.08 0.24 -0.11 0.09 0.27 -0.13 8 1 -0.06 0.03 0.39 0.05 -0.02 -0.32 0.06 -0.03 -0.37 9 6 -0.01 0.02 0.04 -0.01 0.02 0.05 -0.01 0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.08 -0.25 -0.12 0.11 -0.31 -0.15 0.09 -0.27 -0.13 12 1 0.05 0.02 -0.30 0.06 0.03 -0.41 0.06 0.03 -0.37 13 6 -0.01 -0.02 0.05 0.01 0.02 -0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.16 0.01 0.00 -0.02 0.06 0.00 -0.16 15 1 0.11 0.32 -0.15 -0.08 -0.24 0.12 0.09 0.26 -0.13 16 1 0.06 -0.03 -0.39 -0.05 0.02 0.33 0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13527 447.40873 730.18048 X 0.99990 -0.00007 -0.01382 Y 0.00007 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59064 4.03376 2.47164 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.4 (Joules/Mol) 95.77185 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.74 603.14 607.14 715.14 (Kelvin) 759.76 826.97 1260.64 1261.29 1302.48 1308.79 1466.35 1564.22 1578.52 1593.38 1633.53 1636.34 1676.10 1758.14 1794.68 1823.15 1968.10 2002.14 2031.46 2035.05 2266.44 2310.64 2413.87 2416.35 2418.15 2491.99 4746.74 4747.45 4753.65 4756.60 4772.22 4775.93 4852.21 4860.30 4860.84 4867.34 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814018D-57 -57.089366 -131.453123 Total V=0 0.129362D+14 13.111807 30.191051 Vib (Bot) 0.217096D-69 -69.663348 -160.405787 Vib (Bot) 1 0.948030D+00 -0.023178 -0.053369 Vib (Bot) 2 0.451423D+00 -0.345416 -0.795349 Vib (Bot) 3 0.419121D+00 -0.377661 -0.869596 Vib (Bot) 4 0.415475D+00 -0.381455 -0.878332 Vib (Bot) 5 0.331523D+00 -0.479486 -1.104057 Vib (Bot) 6 0.303407D+00 -0.517975 -1.192681 Vib (Bot) 7 0.266503D+00 -0.574297 -1.322369 Vib (V=0) 0.345005D+01 0.537825 1.238388 Vib (V=0) 1 0.157180D+01 0.196398 0.452223 Vib (V=0) 2 0.117363D+01 0.069533 0.160105 Vib (V=0) 3 0.115243D+01 0.061614 0.141871 Vib (V=0) 4 0.115009D+01 0.060733 0.139842 Vib (V=0) 5 0.109992D+01 0.041362 0.095240 Vib (V=0) 6 0.108486D+01 0.035372 0.081446 Vib (V=0) 7 0.106659D+01 0.027997 0.064466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128288D+06 5.108185 11.762030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009601 -0.000028692 0.000029493 2 6 0.000022589 -0.000006515 0.000009325 3 1 0.000006763 0.000008665 -0.000023123 4 1 -0.000006262 0.000004473 -0.000000534 5 6 -0.000007857 -0.000002944 -0.000009576 6 1 -0.000000126 0.000000687 -0.000000978 7 1 -0.000003355 0.000011120 -0.000003803 8 1 -0.000000504 -0.000002035 -0.000015787 9 6 0.000003640 -0.000024926 0.000025868 10 6 0.000005744 0.000047513 -0.000014017 11 1 0.000002352 0.000003971 -0.000015230 12 1 -0.000015032 -0.000001412 0.000016408 13 6 0.000013271 -0.000024927 -0.000017801 14 1 -0.000004383 0.000005201 0.000001732 15 1 -0.000007699 -0.000002654 0.000005534 16 1 0.000000460 0.000012475 0.000012490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047513 RMS 0.000014303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012862 RMS 0.000003101 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 --- -0.02906 0.00162 0.00600 0.00600 0.00630 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01623 0.01637 0.01645 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02330 0.02520 Eigenvalues --- 0.02942 0.03316 0.03756 0.04686 0.06354 Eigenvalues --- 0.06541 0.06802 0.08433 0.20351 0.23353 Eigenvalues --- 0.24012 0.25621 0.26217 0.26927 0.27649 Eigenvalues --- 0.28060 0.29712 0.31526 0.32553 0.32814 Eigenvalues --- 0.38942 0.39028 Eigenvectors required to have negative eigenvalues: R20 R5 R24 R22 R15 1 0.30989 -0.30681 0.20280 0.20278 -0.20032 R6 R7 R17 R23 R25 1 -0.20028 -0.12434 -0.12432 0.12296 0.12295 Angle between quadratic step and forces= 68.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014692 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 -0.00001 0.00000 0.00001 0.00001 2.62534 R2 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R3 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R4 5.05828 0.00000 0.00000 0.00006 0.00006 5.05834 R5 3.81821 0.00000 0.00000 -0.00014 -0.00014 3.81806 R6 4.64350 0.00000 0.00000 -0.00020 -0.00020 4.64331 R7 4.52105 0.00000 0.00000 -0.00035 -0.00035 4.52070 R8 2.62533 0.00001 0.00000 0.00001 0.00001 2.62534 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 5.05846 0.00000 0.00000 -0.00012 -0.00012 5.05834 R11 5.44046 0.00001 0.00000 0.00009 0.00009 5.44054 R12 5.24825 0.00000 0.00000 -0.00072 -0.00072 5.24753 R13 5.05825 0.00000 0.00000 0.00010 0.00010 5.05834 R14 5.24742 0.00000 0.00000 0.00011 0.00011 5.24753 R15 4.64379 -0.00001 0.00000 -0.00049 -0.00049 4.64331 R16 5.24730 0.00000 0.00000 0.00023 0.00023 5.24753 R17 4.52076 0.00000 0.00000 -0.00006 -0.00006 4.52070 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R20 3.81796 0.00000 0.00000 0.00010 0.00010 3.81806 R21 5.05842 0.00000 0.00000 -0.00008 -0.00008 5.05834 R22 4.64304 0.00000 0.00000 0.00027 0.00027 4.64331 R23 4.52089 -0.00001 0.00000 -0.00019 -0.00019 4.52070 R24 4.64325 0.00000 0.00000 0.00006 0.00006 4.64331 R25 4.52083 -0.00001 0.00000 -0.00013 -0.00013 4.52070 R26 5.24824 0.00000 0.00000 -0.00071 -0.00071 5.24753 R27 2.62534 0.00001 0.00000 0.00000 0.00000 2.62534 R28 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R29 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R30 2.62529 0.00000 0.00000 0.00005 0.00005 2.62534 R31 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R33 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 A1 2.07690 0.00000 0.00000 0.00018 0.00018 2.07707 A2 2.07487 0.00000 0.00000 -0.00012 -0.00012 2.07474 A3 2.22215 0.00000 0.00000 0.00012 0.00012 2.22228 A4 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98651 A5 2.28785 0.00000 0.00000 -0.00021 -0.00021 2.28763 A6 1.52000 0.00000 0.00000 -0.00019 -0.00019 1.51981 A7 1.49322 0.00000 0.00000 -0.00024 -0.00024 1.49297 A8 1.43570 0.00000 0.00000 -0.00002 -0.00002 1.43568 A9 2.14086 0.00000 0.00000 0.00006 0.00006 2.14092 A10 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A11 0.85927 0.00000 0.00000 0.00003 0.00003 0.85930 A12 0.76074 0.00000 0.00000 0.00003 0.00003 0.76077 A13 2.10324 0.00000 0.00000 -0.00009 -0.00009 2.10314 A14 2.06276 0.00000 0.00000 0.00007 0.00007 2.06283 A15 1.67945 0.00000 0.00000 -0.00001 -0.00001 1.67943 A16 1.86642 0.00000 0.00000 -0.00001 -0.00001 1.86640 A17 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A18 1.67949 0.00000 0.00000 -0.00006 -0.00006 1.67943 A19 1.86637 0.00000 0.00000 0.00004 0.00004 1.86640 A20 1.90976 0.00000 0.00000 -0.00014 -0.00014 1.90962 A21 2.13767 0.00000 0.00000 0.00000 0.00000 2.13767 A22 1.51538 0.00000 0.00000 -0.00018 -0.00018 1.51520 A23 1.90951 0.00000 0.00000 0.00012 0.00012 1.90962 A24 1.51508 0.00000 0.00000 0.00012 0.00012 1.51520 A25 0.93491 0.00000 0.00000 -0.00002 -0.00002 0.93489 A26 1.03763 0.00000 0.00000 -0.00002 -0.00002 1.03761 A27 0.77033 0.00000 0.00000 0.00008 0.00008 0.77041 A28 0.77041 0.00000 0.00000 0.00000 0.00000 0.77041 A29 1.03755 0.00000 0.00000 0.00006 0.00006 1.03761 A30 0.95647 0.00000 0.00000 0.00004 0.00004 0.95651 A31 2.07694 0.00000 0.00000 0.00013 0.00013 2.07707 A32 2.07470 0.00000 0.00000 0.00005 0.00005 2.07474 A33 2.22241 0.00000 0.00000 -0.00013 -0.00013 2.22228 A34 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98651 A35 2.28762 0.00000 0.00000 0.00002 0.00002 2.28763 A36 1.51997 0.00000 0.00000 -0.00016 -0.00016 1.51981 A37 1.49284 0.00000 0.00000 0.00013 0.00013 1.49297 A38 1.43565 0.00000 0.00000 0.00003 0.00003 1.43568 A39 2.14099 0.00000 0.00000 -0.00007 -0.00007 2.14092 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0.00014 2.22228 A78 1.51986 0.00000 0.00000 -0.00005 -0.00005 1.51981 A79 1.43586 0.00000 0.00000 -0.00017 -0.00017 1.43568 A80 1.49305 0.00000 0.00000 -0.00007 -0.00007 1.49297 A81 2.14104 0.00000 0.00000 -0.00012 -0.00012 2.14092 A82 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A83 2.07471 0.00000 0.00000 0.00004 0.00004 2.07474 A84 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 -3.10286 0.00000 0.00000 0.00018 0.00018 -3.10268 D2 -0.31573 0.00000 0.00000 0.00016 0.00016 -0.31556 D3 -2.33984 0.00000 0.00000 0.00031 0.00031 -2.33952 D4 -1.98420 0.00000 0.00000 0.00036 0.00036 -1.98384 D5 0.62490 0.00000 0.00000 0.00013 0.00013 0.62503 D6 -2.87115 0.00000 0.00000 0.00012 0.00012 -2.87103 D7 1.38792 0.00000 0.00000 0.00027 0.00027 1.38819 D8 1.74356 0.00000 0.00000 0.00032 0.00032 1.74388 D9 -1.17500 0.00000 0.00000 0.00018 0.00018 -1.17482 D10 1.61214 0.00000 0.00000 0.00016 0.00016 1.61230 D11 -0.41197 0.00000 0.00000 0.00031 0.00031 -0.41166 D12 -0.05633 0.00000 0.00000 0.00036 0.00036 -0.05597 D13 2.54969 0.00001 0.00000 0.00020 0.00020 2.54989 D14 3.00855 0.00001 0.00000 0.00024 0.00024 3.00879 D15 2.15564 0.00000 0.00000 -0.00009 -0.00009 2.15555 D16 -1.98359 0.00000 0.00000 -0.00006 -0.00006 -1.98366 D17 3.09902 0.00000 0.00000 0.00028 0.00028 3.09930 D18 -2.72531 0.00000 0.00000 0.00032 0.00032 -2.72499 D19 2.70497 0.00000 0.00000 -0.00001 -0.00001 2.70496 D20 -1.43426 0.00000 0.00000 0.00002 0.00002 -1.43425 D21 2.07071 0.00000 0.00000 0.00026 0.00026 2.07097 D22 2.52957 0.00000 0.00000 0.00030 0.00030 2.52987 D23 1.67667 0.00000 0.00000 -0.00003 -0.00003 1.67663 D24 -2.46257 0.00000 0.00000 -0.00001 -0.00001 -2.46258 D25 3.10255 0.00000 0.00000 0.00014 0.00014 3.10268 D26 -0.62541 0.00000 0.00000 0.00037 0.00037 -0.62503 D27 1.17445 0.00000 0.00000 0.00037 0.00037 1.17482 D28 0.31542 0.00000 0.00000 0.00014 0.00014 0.31556 D29 2.87066 0.00000 0.00000 0.00038 0.00038 2.87103 D30 -1.61268 0.00000 0.00000 0.00037 0.00037 -1.61230 D31 2.33928 0.00000 0.00000 0.00025 0.00025 2.33952 D32 -1.38867 0.00000 0.00000 0.00048 0.00048 -1.38819 D33 0.41118 0.00000 0.00000 0.00048 0.00048 0.41166 D34 1.98352 0.00000 0.00000 0.00032 0.00032 1.98384 D35 -1.74443 0.00000 0.00000 0.00055 0.00055 -1.74388 D36 0.05542 0.00000 0.00000 0.00055 0.00055 0.05597 D37 -2.70519 0.00000 0.00000 0.00023 0.00023 -2.70496 D38 -1.67681 0.00000 0.00000 0.00018 0.00018 -1.67663 D39 -2.15526 0.00000 0.00000 -0.00029 -0.00029 -2.15555 D40 1.43404 0.00000 0.00000 0.00021 0.00021 1.43425 D41 2.46243 0.00000 0.00000 0.00015 0.00015 2.46258 D42 1.98398 0.00000 0.00000 -0.00032 -0.00032 1.98366 D43 -3.09975 0.00000 0.00000 0.00044 0.00044 -3.09930 D44 -2.07136 0.00000 0.00000 0.00039 0.00039 -2.07097 D45 -2.54982 0.00000 0.00000 -0.00008 -0.00008 -2.54989 D46 2.72453 0.00000 0.00000 0.00046 0.00046 2.72499 D47 -2.53027 0.00000 0.00000 0.00040 0.00040 -2.52986 D48 -3.00872 0.00000 0.00000 -0.00007 -0.00007 -3.00879 D49 -2.41951 0.00000 0.00000 -0.00014 -0.00014 -2.41965 D50 2.41967 0.00000 0.00000 -0.00002 -0.00002 2.41965 D51 -3.14121 0.00000 0.00000 -0.00038 -0.00038 3.14159 D52 3.14143 0.00000 0.00000 0.00017 0.00017 -3.14159 D53 1.69742 0.00000 0.00000 0.00029 0.00029 1.69770 D54 2.41973 0.00000 0.00000 -0.00008 -0.00008 2.41965 D55 -1.69788 0.00000 0.00000 0.00018 0.00018 -1.69770 D56 3.14130 0.00000 0.00000 0.00030 0.00030 -3.14159 D57 -2.41958 0.00000 0.00000 -0.00007 -0.00007 -2.41965 D58 2.70501 0.00000 0.00000 -0.00004 -0.00004 2.70496 D59 1.67672 0.00000 0.00000 -0.00009 -0.00009 1.67663 D60 2.15583 0.00000 0.00000 -0.00027 -0.00027 2.15555 D61 -1.43424 0.00000 0.00000 -0.00001 -0.00001 -1.43425 D62 -2.46252 0.00000 0.00000 -0.00006 -0.00006 -2.46258 D63 -1.98342 0.00000 0.00000 -0.00024 -0.00024 -1.98366 D64 3.09906 0.00000 0.00000 0.00025 0.00025 3.09930 D65 2.07077 0.00000 0.00000 0.00020 0.00020 2.07097 D66 2.54988 0.00000 0.00000 0.00002 0.00002 2.54989 D67 -2.72526 0.00000 0.00000 0.00027 0.00027 -2.72499 D68 2.52964 0.00000 0.00000 0.00022 0.00022 2.52987 D69 3.00875 0.00000 0.00000 0.00004 0.00004 3.00879 D70 0.90264 0.00000 0.00000 0.00017 0.00017 0.90281 D71 -0.90277 0.00000 0.00000 -0.00005 -0.00005 -0.90281 D72 -2.54960 0.00000 0.00000 -0.00029 -0.00029 -2.54989 D73 -3.00847 0.00000 0.00000 -0.00032 -0.00032 -3.00879 D74 -2.15504 0.00000 0.00000 -0.00051 -0.00051 -2.15555 D75 1.98421 0.00000 0.00000 -0.00056 -0.00056 1.98366 D76 -3.09969 0.00000 0.00000 0.00039 0.00039 -3.09930 D77 2.72462 0.00000 0.00000 0.00037 0.00037 2.72499 D78 -2.70514 0.00000 0.00000 0.00017 0.00017 -2.70496 D79 1.43412 0.00000 0.00000 0.00013 0.00013 1.43425 D80 -2.07133 0.00000 0.00000 0.00036 0.00036 -2.07097 D81 -2.53020 0.00000 0.00000 0.00034 0.00034 -2.52986 D82 -1.67678 0.00000 0.00000 0.00014 0.00014 -1.67663 D83 2.46248 0.00000 0.00000 0.00010 0.00010 2.46258 D84 2.02915 0.00000 0.00000 0.00026 0.00026 2.02941 D85 -2.02905 0.00000 0.00000 -0.00036 -0.00036 -2.02941 D86 0.41108 0.00001 0.00000 0.00057 0.00057 0.41166 D87 0.05536 0.00001 0.00000 0.00061 0.00061 0.05597 D88 1.17435 0.00001 0.00000 0.00047 0.00047 1.17482 D89 -1.61275 0.00001 0.00000 0.00045 0.00045 -1.61230 D90 2.33920 0.00000 0.00000 0.00032 0.00032 2.33952 D91 1.98348 0.00000 0.00000 0.00036 0.00036 1.98384 D92 3.10247 0.00000 0.00000 0.00022 0.00022 3.10268 D93 0.31537 0.00000 0.00000 0.00020 0.00020 0.31556 D94 -1.38867 0.00000 0.00000 0.00048 0.00048 -1.38819 D95 -1.74439 0.00000 0.00000 0.00052 0.00052 -1.74388 D96 -0.62541 0.00000 0.00000 0.00038 0.00038 -0.62503 D97 2.87068 0.00000 0.00000 0.00036 0.00036 2.87103 D98 -0.41192 0.00000 0.00000 0.00026 0.00026 -0.41166 D99 -2.33973 0.00000 0.00000 0.00021 0.00021 -2.33952 D100 1.38805 0.00000 0.00000 0.00014 0.00014 1.38819 D101 -0.05630 0.00000 0.00000 0.00032 0.00032 -0.05597 D102 -1.98411 0.00000 0.00000 0.00027 0.00027 -1.98384 D103 1.74367 0.00000 0.00000 0.00020 0.00020 1.74388 D104 -1.17495 0.00000 0.00000 0.00013 0.00013 -1.17482 D105 -3.10276 0.00000 0.00000 0.00008 0.00008 -3.10268 D106 0.62502 0.00000 0.00000 0.00001 0.00001 0.62503 D107 1.61217 0.00000 0.00000 0.00014 0.00014 1.61230 D108 -0.31565 0.00000 0.00000 0.00008 0.00008 -0.31556 D109 -2.87105 0.00000 0.00000 0.00002 0.00002 -2.87103 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-2.879719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0205 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3924 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,12) 2.7773 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6767 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7768 -DE/DX = 0.0 ! ! R15 R(3,13) 2.4574 -DE/DX = 0.0 ! ! R16 R(4,10) 2.7767 -DE/DX = 0.0 ! ! R17 R(4,13) 2.3923 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,9) 2.0204 -DE/DX = 0.0 ! ! R21 R(5,10) 2.6768 -DE/DX = 0.0 ! ! R22 R(5,11) 2.457 -DE/DX = 0.0 ! ! R23 R(5,12) 2.3924 -DE/DX = 0.0 ! ! R24 R(7,9) 2.4571 -DE/DX = 0.0 ! ! R25 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,10) 2.7772 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R30 R(10,13) 1.3892 -DE/DX = 0.0 ! ! R31 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9976 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8812 -DE/DX = 0.0 ! ! A3 A(2,1,15) 127.3201 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8201 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.0839 -DE/DX = 0.0 ! ! A6 A(3,1,15) 87.0893 -DE/DX = 0.0 ! ! A7 A(3,1,16) 85.5551 -DE/DX = 0.0 ! ! A8 A(4,1,15) 82.2596 -DE/DX = 0.0 ! ! A9 A(4,1,16) 122.6621 -DE/DX = 0.0 ! ! A10 A(10,1,15) 48.7971 -DE/DX = 0.0 ! ! A11 A(10,1,16) 49.2326 -DE/DX = 0.0 ! ! A12 A(15,1,16) 43.5871 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5065 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1873 -DE/DX = 0.0 ! ! A15 A(1,2,9) 96.2251 -DE/DX = 0.0 ! ! A16 A(1,2,12) 106.9377 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1904 -DE/DX = 0.0 ! ! A18 A(5,2,13) 96.2279 -DE/DX = 0.0 ! ! A19 A(5,2,16) 106.9349 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.4213 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.4793 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.825 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4067 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.8075 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5662 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4517 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1368 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1413 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4473 -DE/DX = 0.0 ! ! A30 A(12,2,16) 54.8015 -DE/DX = 0.0 ! ! A31 A(2,5,7) 119.0001 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.8713 -DE/DX = 0.0 ! ! A33 A(2,5,11) 127.3347 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8212 -DE/DX = 0.0 ! ! A35 A(7,5,10) 131.0707 -DE/DX = 0.0 ! ! A36 A(7,5,11) 87.088 -DE/DX = 0.0 ! ! A37 A(7,5,12) 85.5337 -DE/DX = 0.0 ! ! A38 A(8,5,11) 82.2568 -DE/DX = 0.0 ! ! A39 A(8,5,12) 122.6697 -DE/DX = 0.0 ! ! A40 A(10,5,11) 48.7995 -DE/DX = 0.0 ! ! A41 A(10,5,12) 49.2308 -DE/DX = 0.0 ! ! A42 A(11,5,12) 43.5893 -DE/DX = 0.0 ! ! A43 A(2,9,7) 48.7955 -DE/DX = 0.0 ! ! A44 A(2,9,8) 49.2322 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.0638 -DE/DX = 0.0 ! ! A46 A(7,9,8) 43.5896 -DE/DX = 0.0 ! ! A47 A(7,9,10) 127.3319 -DE/DX = 0.0 ! ! A48 A(7,9,11) 87.0826 -DE/DX = 0.0 ! ! A49 A(7,9,12) 82.258 -DE/DX = 0.0 ! ! A50 A(8,9,11) 85.5287 -DE/DX = 0.0 ! ! A51 A(8,9,12) 122.6722 -DE/DX = 0.0 ! ! A52 A(10,9,11) 119.0116 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8655 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8185 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5665 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4495 -DE/DX = 0.0 ! ! A57 A(1,10,9) 96.229 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.4051 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1438 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1381 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.4781 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4557 -DE/DX = 0.0 ! ! A63 A(4,10,8) 54.8079 -DE/DX = 0.0 ! ! A64 A(4,10,9) 106.9394 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.8059 -DE/DX = 0.0 ! ! A66 A(5,10,13) 96.2244 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4207 -DE/DX = 0.0 ! ! A68 A(8,10,13) 106.939 -DE/DX = 0.0 ! ! A69 A(8,10,14) 86.8241 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.5065 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.1907 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1867 -DE/DX = 0.0 ! ! A73 A(2,13,3) 48.7941 -DE/DX = 0.0 ! ! A74 A(2,13,4) 49.2363 -DE/DX = 0.0 ! ! A75 A(2,13,15) 131.0751 -DE/DX = 0.0 ! ! A76 A(3,13,4) 43.5866 -DE/DX = 0.0 ! ! A77 A(3,13,10) 127.3193 -DE/DX = 0.0 ! ! A78 A(3,13,15) 87.0815 -DE/DX = 0.0 ! ! A79 A(3,13,16) 82.2687 -DE/DX = 0.0 ! ! A80 A(4,13,15) 85.5453 -DE/DX = 0.0 ! ! A81 A(4,13,16) 122.6724 -DE/DX = 0.0 ! ! A82 A(10,13,15) 119.007 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.8721 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8192 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7809 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.0899 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) -134.0628 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) -113.6863 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 35.8039 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -164.5051 -DE/DX = 0.0 ! ! D7 D(4,1,2,9) 79.5221 -DE/DX = 0.0 ! ! D8 D(4,1,2,12) 99.8986 -DE/DX = 0.0 ! ! D9 D(15,1,2,5) -67.3223 -DE/DX = 0.0 ! ! D10 D(15,1,2,6) 92.3687 -DE/DX = 0.0 ! ! D11 D(15,1,2,9) -23.6041 -DE/DX = 0.0 ! ! D12 D(15,1,2,12) -3.2276 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) 146.0866 -DE/DX = 0.0 ! ! D14 D(3,1,10,8) 172.3771 -DE/DX = 0.0 ! ! D15 D(3,1,10,9) 123.5093 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) -113.6516 -DE/DX = 0.0 ! ! D17 D(15,1,10,5) 177.5609 -DE/DX = 0.0 ! ! D18 D(15,1,10,8) -156.1487 -DE/DX = 0.0 ! ! D19 D(15,1,10,9) 154.9836 -DE/DX = 0.0 ! ! D20 D(15,1,10,14) -82.1773 -DE/DX = 0.0 ! ! D21 D(16,1,10,5) 118.6432 -DE/DX = 0.0 ! ! D22 D(16,1,10,8) 144.9336 -DE/DX = 0.0 ! ! D23 D(16,1,10,9) 96.0659 -DE/DX = 0.0 ! ! D24 D(16,1,10,14) -141.095 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 177.7629 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -35.8331 -DE/DX = 0.0 ! ! D27 D(1,2,5,11) 67.2909 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) 18.0725 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) 164.4765 -DE/DX = 0.0 ! ! D30 D(6,2,5,11) -92.3995 -DE/DX = 0.0 ! ! D31 D(13,2,5,7) 134.0308 -DE/DX = 0.0 ! ! D32 D(13,2,5,8) -79.5652 -DE/DX = 0.0 ! ! D33 D(13,2,5,11) 23.5588 -DE/DX = 0.0 ! ! D34 D(16,2,5,7) 113.6475 -DE/DX = 0.0 ! ! D35 D(16,2,5,8) -99.9485 -DE/DX = 0.0 ! ! D36 D(16,2,5,11) 3.1755 -DE/DX = 0.0 ! ! D37 D(1,2,9,7) -154.9962 -DE/DX = 0.0 ! ! D38 D(1,2,9,8) -96.074 -DE/DX = 0.0 ! ! D39 D(1,2,9,11) -123.4874 -DE/DX = 0.0 ! ! D40 D(6,2,9,7) 82.1645 -DE/DX = 0.0 ! ! D41 D(6,2,9,8) 141.0867 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 113.6734 -DE/DX = 0.0 ! ! D43 D(13,2,9,7) -177.6025 -DE/DX = 0.0 ! ! D44 D(13,2,9,8) -118.6803 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) -146.0937 -DE/DX = 0.0 ! ! D46 D(16,2,9,7) 156.1042 -DE/DX = 0.0 ! ! D47 D(16,2,9,8) -144.9736 -DE/DX = 0.0 ! ! D48 D(16,2,9,11) -172.387 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) -138.6276 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) 138.6367 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 180.0219 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) -180.0095 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) 97.2549 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.6401 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) -97.2813 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) -180.0169 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) -138.6317 -DE/DX = 0.0 ! ! D58 D(5,2,13,3) 154.9856 -DE/DX = 0.0 ! ! D59 D(5,2,13,4) 96.0689 -DE/DX = 0.0 ! ! D60 D(5,2,13,15) 123.5198 -DE/DX = 0.0 ! ! D61 D(6,2,13,3) -82.1756 -DE/DX = 0.0 ! ! D62 D(6,2,13,4) -141.0922 -DE/DX = 0.0 ! ! D63 D(6,2,13,15) -113.6414 -DE/DX = 0.0 ! ! D64 D(9,2,13,3) 177.563 -DE/DX = 0.0 ! ! D65 D(9,2,13,4) 118.6464 -DE/DX = 0.0 ! ! D66 D(9,2,13,15) 146.0972 -DE/DX = 0.0 ! ! D67 D(12,2,13,3) -156.1457 -DE/DX = 0.0 ! ! D68 D(12,2,13,4) 144.9377 -DE/DX = 0.0 ! ! D69 D(12,2,13,15) 172.3886 -DE/DX = 0.0 ! ! D70 D(13,2,16,1) 51.7175 -DE/DX = 0.0 ! ! D71 D(1,4,10,13) -51.7248 -DE/DX = 0.0 ! ! D72 D(7,5,10,1) -146.0815 -DE/DX = 0.0 ! ! D73 D(7,5,10,4) -172.3728 -DE/DX = 0.0 ! ! D74 D(7,5,10,13) -123.475 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) 113.6871 -DE/DX = 0.0 ! ! D76 D(11,5,10,1) -177.5994 -DE/DX = 0.0 ! ! D77 D(11,5,10,4) 156.1093 -DE/DX = 0.0 ! ! D78 D(11,5,10,13) -154.9929 -DE/DX = 0.0 ! ! D79 D(11,5,10,14) 82.1692 -DE/DX = 0.0 ! ! D80 D(12,5,10,1) -118.6787 -DE/DX = 0.0 ! ! D81 D(12,5,10,4) -144.97 -DE/DX = 0.0 ! ! D82 D(12,5,10,13) -96.0722 -DE/DX = 0.0 ! ! D83 D(12,5,10,14) 141.0899 -DE/DX = 0.0 ! ! D84 D(9,5,12,2) 116.2615 -DE/DX = 0.0 ! ! D85 D(5,8,9,10) -116.2558 -DE/DX = 0.0 ! ! D86 D(7,9,10,1) 23.5534 -DE/DX = 0.0 ! ! D87 D(7,9,10,4) 3.172 -DE/DX = 0.0 ! ! D88 D(7,9,10,13) 67.2852 -DE/DX = 0.0 ! ! D89 D(7,9,10,14) -92.4038 -DE/DX = 0.0 ! ! D90 D(11,9,10,1) 134.0264 -DE/DX = 0.0 ! ! D91 D(11,9,10,4) 113.645 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) 177.7582 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) 18.0692 -DE/DX = 0.0 ! ! D94 D(12,9,10,1) -79.5651 -DE/DX = 0.0 ! ! D95 D(12,9,10,4) -99.9465 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) -35.8332 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) 164.4778 -DE/DX = 0.0 ! ! D98 D(5,10,13,3) -23.601 -DE/DX = 0.0 ! ! D99 D(5,10,13,15) -134.0566 -DE/DX = 0.0 ! ! D100 D(5,10,13,16) 79.5296 -DE/DX = 0.0 ! ! D101 D(8,10,13,3) -3.2256 -DE/DX = 0.0 ! ! D102 D(8,10,13,15) -113.6812 -DE/DX = 0.0 ! ! D103 D(8,10,13,16) 99.9051 -DE/DX = 0.0 ! ! D104 D(9,10,13,3) -67.3195 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) -177.7751 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) 35.8111 -DE/DX = 0.0 ! ! D107 D(14,10,13,3) 92.3703 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) -18.0853 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) -164.4991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-265|Freq|RHF|3-21G|C6H10|SMW110|28-Oct-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair RCE||0,1| C,0.8811639837,0.2510557325,1.3318076438|C,-0.3579869043,-0.3746007004 ,1.3875343422|H,1.6989168501,-0.159905573,1.8976584299|H,0.9186779168, 1.3196692562,1.2287058486|C,-1.4232665378,0.1021506493,0.6339163595|H, -0.399076975,-1.390241379,1.7400181726|H,-2.3621130488,-0.4224545181,0 .667503092|H,-1.5233646827,1.1619478502,0.489669828|C,-0.8257541741,-0 .3273985791,-1.2476766777|C,0.413567415,0.2979436809,-1.3033447613|H,- 1.6436256561,0.0838306269,-1.8131037926|H,-0.863250933,-1.3960788832,- 1.145136863|C,1.478700907,-0.1791390341,-0.5497693222|H,0.4549826312,1 .3136100591,-1.6557062247|H,2.4177978948,0.3450249076,-0.5833786002|H, 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 21:45:35 2012.