Entering Link 1 = C:\G09W\l1.exe PID= 416. 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 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_TS_HF_3_21G_opt_freq .chk --------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g --------------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 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; ---------------------------------------------- Cyclohexene TS HF 3-21G optimisation frequency ---------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.0165 2.05022 -1.56322 H 3.05306 2.07368 -1.29884 H 1.90017 1.63312 -2.54169 C 1.59585 3.39431 -1.49008 H 2.46949 3.93836 -1.19738 H 1.23281 3.76553 -2.42566 C -0.77806 2.54281 0.33382 H -1.82255 2.69382 0.5103 C -0.36271 1.21564 0.26161 H -1.13003 0.48102 0.3899 C -0.01855 3.69764 0.13871 H -0.71977 4.4499 -0.15675 H 0.49155 4.00404 1.02799 C 0.9122 0.72362 -0.02311 H 1.53326 0.6755 0.84688 H 0.75432 -0.26022 -0.41303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4103 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.3133 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.8164 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.873 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.8343 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.8542 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.3133 calculate D2E/DX2 analytically ! ! R12 R(4,12) 2.873 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.8164 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.8343 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.8542 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.3925 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.3959 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3959 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.8654 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 104.788 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 88.0223 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 110.1399 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 112.7372 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 125.003 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 90.2783 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 111.6936 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 111.6941 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 127.9263 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 35.8542 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 104.788 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 112.7372 calculate D2E/DX2 analytically ! ! A14 A(1,4,11) 111.6936 calculate D2E/DX2 analytically ! ! A15 A(1,4,12) 127.9263 calculate D2E/DX2 analytically ! ! A16 A(1,4,13) 111.6941 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 109.8654 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 110.1399 calculate D2E/DX2 analytically ! ! A19 A(5,4,13) 88.0223 calculate D2E/DX2 analytically ! ! A20 A(6,4,12) 90.2783 calculate D2E/DX2 analytically ! ! A21 A(6,4,13) 125.003 calculate D2E/DX2 analytically ! ! A22 A(12,4,13) 35.8542 calculate D2E/DX2 analytically ! ! A23 A(8,7,9) 115.7358 calculate D2E/DX2 analytically ! ! A24 A(8,7,11) 115.9395 calculate D2E/DX2 analytically ! ! A25 A(9,7,11) 128.2382 calculate D2E/DX2 analytically ! ! A26 A(7,9,10) 115.7358 calculate D2E/DX2 analytically ! ! A27 A(7,9,14) 128.2382 calculate D2E/DX2 analytically ! ! A28 A(10,9,14) 115.9395 calculate D2E/DX2 analytically ! ! A29 A(4,11,7) 111.6944 calculate D2E/DX2 analytically ! ! A30 A(5,11,6) 35.8641 calculate D2E/DX2 analytically ! ! A31 A(5,11,7) 127.8629 calculate D2E/DX2 analytically ! ! A32 A(5,11,12) 112.6682 calculate D2E/DX2 analytically ! ! A33 A(5,11,13) 87.075 calculate D2E/DX2 analytically ! ! A34 A(6,11,7) 112.5695 calculate D2E/DX2 analytically ! ! A35 A(6,11,12) 91.2896 calculate D2E/DX2 analytically ! ! A36 A(6,11,13) 122.0649 calculate D2E/DX2 analytically ! ! A37 A(7,11,12) 105.287 calculate D2E/DX2 analytically ! ! A38 A(7,11,13) 112.3415 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 109.913 calculate D2E/DX2 analytically ! ! A40 A(1,14,9) 111.6944 calculate D2E/DX2 analytically ! ! A41 A(2,14,3) 35.8641 calculate D2E/DX2 analytically ! ! A42 A(2,14,9) 127.8629 calculate D2E/DX2 analytically ! ! A43 A(2,14,15) 87.075 calculate D2E/DX2 analytically ! ! A44 A(2,14,16) 112.6682 calculate D2E/DX2 analytically ! ! A45 A(3,14,9) 112.5695 calculate D2E/DX2 analytically ! ! A46 A(3,14,15) 122.0649 calculate D2E/DX2 analytically ! ! A47 A(3,14,16) 91.2896 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 112.3415 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 105.287 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 109.913 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 119.4521 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -116.7867 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,12) -131.0834 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,13) -93.8192 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -119.4521 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) 123.7612 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,12) 109.4645 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,13) 146.7287 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,5) 116.7867 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,6) -123.7612 calculate D2E/DX2 analytically ! ! D13 D(14,1,4,11) 0.0 calculate D2E/DX2 analytically ! ! D14 D(14,1,4,12) -14.2967 calculate D2E/DX2 analytically ! ! D15 D(14,1,4,13) 22.9675 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,5) 93.8192 calculate D2E/DX2 analytically ! ! D17 D(15,1,4,6) -146.7287 calculate D2E/DX2 analytically ! ! D18 D(15,1,4,11) -22.9675 calculate D2E/DX2 analytically ! ! D19 D(15,1,4,12) -37.2642 calculate D2E/DX2 analytically ! ! D20 D(15,1,4,13) 0.0 calculate D2E/DX2 analytically ! ! D21 D(16,1,4,5) 131.0834 calculate D2E/DX2 analytically ! ! D22 D(16,1,4,6) -109.4645 calculate D2E/DX2 analytically ! ! D23 D(16,1,4,11) 14.2967 calculate D2E/DX2 analytically ! ! D24 D(16,1,4,12) 0.0 calculate D2E/DX2 analytically ! ! D25 D(16,1,4,13) 37.2642 calculate D2E/DX2 analytically ! ! D26 D(4,1,14,9) 28.9367 calculate D2E/DX2 analytically ! ! D27 D(1,4,11,7) -28.9367 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,14) 176.4524 calculate D2E/DX2 analytically ! ! D30 D(11,7,9,10) -176.4524 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,14) 0.0 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,4) -141.5298 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,5) -157.1383 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,6) -119.1849 calculate D2E/DX2 analytically ! ! D35 D(8,7,11,12) -21.2024 calculate D2E/DX2 analytically ! ! D36 D(8,7,11,13) 98.4061 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,4) 34.9165 calculate D2E/DX2 analytically ! ! D38 D(9,7,11,5) 19.308 calculate D2E/DX2 analytically ! ! D39 D(9,7,11,6) 57.2614 calculate D2E/DX2 analytically ! ! D40 D(9,7,11,12) 155.2438 calculate D2E/DX2 analytically ! ! D41 D(9,7,11,13) -85.1476 calculate D2E/DX2 analytically ! ! D42 D(7,9,14,1) -34.9165 calculate D2E/DX2 analytically ! ! D43 D(7,9,14,2) -19.308 calculate D2E/DX2 analytically ! ! D44 D(7,9,14,3) -57.2614 calculate D2E/DX2 analytically ! ! D45 D(7,9,14,15) 85.1476 calculate D2E/DX2 analytically ! ! D46 D(7,9,14,16) -155.2438 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,1) 141.5298 calculate D2E/DX2 analytically ! ! D48 D(10,9,14,2) 157.1383 calculate D2E/DX2 analytically ! ! D49 D(10,9,14,3) 119.1849 calculate D2E/DX2 analytically ! ! D50 D(10,9,14,15) -98.4061 calculate D2E/DX2 analytically ! ! D51 D(10,9,14,16) 21.2024 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 2.016505 2.050216 -1.563217 2 1 0 3.053064 2.073676 -1.298843 3 1 0 1.900174 1.633124 -2.541686 4 6 0 1.595854 3.394313 -1.490084 5 1 0 2.469490 3.938360 -1.197384 6 1 0 1.232814 3.765525 -2.425661 7 6 0 -0.778060 2.542811 0.333819 8 1 0 -1.822546 2.693821 0.510304 9 6 0 -0.362708 1.215643 0.261607 10 1 0 -1.130026 0.481025 0.389904 11 6 0 -0.018550 3.697636 0.138711 12 1 0 -0.719766 4.449899 -0.156751 13 1 0 0.491552 4.004038 1.027988 14 6 0 0.912202 0.723620 -0.023107 15 1 0 1.533255 0.675504 0.846880 16 1 0 0.754319 -0.260215 -0.413031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.751543 0.000000 4 C 1.410282 1.975884 2.073708 0.000000 5 H 1.975884 1.956501 2.728622 1.070000 0.000000 6 H 2.073708 2.728622 2.237402 1.070000 1.751543 7 C 3.413355 4.190846 4.033485 3.112418 3.852107 8 H 4.410445 5.237286 4.929337 4.022150 4.783999 9 C 3.112418 3.852107 3.626759 3.413355 4.190846 10 H 4.022150 4.783999 4.370774 4.410445 5.237286 11 C 3.122820 3.760136 3.889504 2.313283 2.834333 12 H 3.901769 4.602723 4.526171 2.873001 3.393515 13 H 3.585700 3.962547 4.510878 2.816369 2.978059 14 C 2.313283 2.834333 2.854212 3.122820 3.760136 15 H 2.816369 2.978059 3.540346 3.585700 3.962547 16 H 2.873001 3.393515 3.070650 3.901769 4.602723 6 7 8 9 10 6 H 0.000000 7 C 3.626759 0.000000 8 H 4.370774 1.070000 0.000000 9 C 4.033485 1.392518 2.092364 0.000000 10 H 4.929337 2.092364 2.321755 1.070000 0.000000 11 C 2.854212 1.395903 2.097648 2.508753 3.412487 12 H 3.070650 1.970036 2.178278 3.280690 4.027295 13 H 3.540346 2.056446 2.709191 3.015336 3.930431 14 C 3.889504 2.508753 3.412487 1.395903 2.097648 15 H 4.510878 3.015336 3.930431 2.056446 2.709191 16 H 4.526171 3.280690 4.027295 1.970036 2.178278 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.752053 0.000000 14 C 3.120458 4.070176 3.470287 0.000000 15 H 3.470287 4.508818 3.492433 1.070000 0.000000 16 H 4.070176 4.942042 4.508818 1.070000 1.752053 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192515 -1.677458 0.705141 2 1 0 1.116055 -2.143703 0.978250 3 1 0 -0.627912 -2.225882 1.118701 4 6 0 0.192515 -1.677458 -0.705141 5 1 0 1.116055 -2.143703 -0.978250 6 1 0 -0.627912 -2.225882 -1.118701 7 6 0 -0.435044 1.371023 -0.696259 8 1 0 -1.034587 2.125727 -1.160877 9 6 0 -0.435044 1.371023 0.696259 10 1 0 -1.034587 2.125727 1.160877 11 6 0 0.192515 0.471984 -1.560229 12 1 0 -0.367116 0.518587 -2.471021 13 1 0 1.213647 0.731978 -1.746216 14 6 0 0.192515 0.471984 1.560229 15 1 0 1.213647 0.731978 1.746216 16 1 0 -0.367116 0.518587 2.471021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2784834 3.1015330 1.9433909 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 218.0131215584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.489255417 A.U. after 12 cycles Convg = 0.6902D-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=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 4.34D-11 3.70D-07 XBig12= 6.75D-02 8.35D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-11 3.70D-07 XBig12= 6.15D-03 3.21D-02. 24 vectors produced by pass 2 Test12= 4.34D-11 3.70D-07 XBig12= 2.39D-04 3.72D-03. 24 vectors produced by pass 3 Test12= 4.34D-11 3.70D-07 XBig12= 1.99D-06 3.32D-04. 24 vectors produced by pass 4 Test12= 4.34D-11 3.70D-07 XBig12= 2.03D-08 2.57D-05. 6 vectors produced by pass 5 Test12= 4.34D-11 3.70D-07 XBig12= 2.01D-10 2.07D-06. Inverted reduced A of dimension 126 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 -- -11.18046 -11.18010 -11.17980 -11.17953 -11.16381 Alpha occ. eigenvalues -- -11.16344 -1.08564 -1.03655 -0.99367 -0.85613 Alpha occ. eigenvalues -- -0.78379 -0.69622 -0.65679 -0.63541 -0.58899 Alpha occ. eigenvalues -- -0.56283 -0.54755 -0.52438 -0.51430 -0.47549 Alpha occ. eigenvalues -- -0.41727 -0.30928 -0.29976 Alpha virt. eigenvalues -- 0.11574 0.14817 0.26630 0.26654 0.28537 Alpha virt. eigenvalues -- 0.30725 0.33120 0.33994 0.36408 0.40066 Alpha virt. eigenvalues -- 0.40564 0.42176 0.46014 0.48488 0.49146 Alpha virt. eigenvalues -- 0.61210 0.64229 0.81307 0.84892 0.95435 Alpha virt. eigenvalues -- 0.97959 1.02134 1.03634 1.04528 1.06111 Alpha virt. eigenvalues -- 1.09345 1.11277 1.14356 1.15944 1.17924 Alpha virt. eigenvalues -- 1.18483 1.25624 1.31063 1.32044 1.35408 Alpha virt. eigenvalues -- 1.36539 1.36749 1.37973 1.38843 1.39969 Alpha virt. eigenvalues -- 1.42539 1.43911 1.44553 1.50469 1.67641 Alpha virt. eigenvalues -- 1.70738 1.81521 1.94239 2.12175 2.20671 Alpha virt. eigenvalues -- 2.58448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.358304 0.391789 0.386223 0.239189 -0.078308 -0.060229 2 H 0.391789 0.533707 -0.036764 -0.078308 -0.011394 0.005876 3 H 0.386223 -0.036764 0.510466 -0.060229 0.005876 -0.005969 4 C 0.239189 -0.078308 -0.060229 5.358304 0.391789 0.386223 5 H -0.078308 -0.011394 0.005876 0.391789 0.533707 -0.036764 6 H -0.060229 0.005876 -0.005969 0.386223 -0.036764 0.510466 7 C -0.009252 0.000028 0.000058 -0.008702 0.000030 -0.000413 8 H -0.000019 0.000001 0.000002 0.000883 -0.000001 -0.000010 9 C -0.008702 0.000030 -0.000413 -0.009252 0.000028 0.000058 10 H 0.000883 -0.000001 -0.000010 -0.000019 0.000001 0.000002 11 C -0.010145 0.001049 0.000775 0.204953 -0.005261 -0.004500 12 H 0.000217 -0.000005 -0.000007 -0.003472 0.000002 0.000216 13 H -0.000550 0.000011 -0.000001 -0.006096 -0.000040 -0.000027 14 C 0.204953 -0.005261 -0.004500 -0.010145 0.001049 0.000775 15 H -0.006096 -0.000040 -0.000027 -0.000550 0.000011 -0.000001 16 H -0.003472 0.000002 0.000216 0.000217 -0.000005 -0.000007 7 8 9 10 11 12 1 C -0.009252 -0.000019 -0.008702 0.000883 -0.010145 0.000217 2 H 0.000028 0.000001 0.000030 -0.000001 0.001049 -0.000005 3 H 0.000058 0.000002 -0.000413 -0.000010 0.000775 -0.000007 4 C -0.008702 0.000883 -0.009252 -0.000019 0.204953 -0.003472 5 H 0.000030 -0.000001 0.000028 0.000001 -0.005261 0.000002 6 H -0.000413 -0.000010 0.000058 0.000002 -0.004500 0.000216 7 C 5.339064 0.409387 0.496858 -0.049298 0.300056 -0.078047 8 H 0.409387 0.472800 -0.049298 -0.002772 -0.053269 -0.006684 9 C 0.496858 -0.049298 5.339064 0.409387 -0.077853 0.005012 10 H -0.049298 -0.002772 0.409387 0.472800 0.002158 -0.000057 11 C 0.300056 -0.053269 -0.077853 0.002158 5.261836 0.388110 12 H -0.078047 -0.006684 0.005012 -0.000057 0.388110 0.532525 13 H -0.070727 0.003375 -0.002952 -0.000037 0.390784 -0.035279 14 C -0.077853 0.002158 0.300056 -0.053269 -0.008977 -0.000035 15 H -0.002952 -0.000037 -0.070727 0.003375 0.000655 -0.000018 16 H 0.005012 -0.000057 -0.078047 -0.006684 -0.000035 0.000003 13 14 15 16 1 C -0.000550 0.204953 -0.006096 -0.003472 2 H 0.000011 -0.005261 -0.000040 0.000002 3 H -0.000001 -0.004500 -0.000027 0.000216 4 C -0.006096 -0.010145 -0.000550 0.000217 5 H -0.000040 0.001049 0.000011 -0.000005 6 H -0.000027 0.000775 -0.000001 -0.000007 7 C -0.070727 -0.077853 -0.002952 0.005012 8 H 0.003375 0.002158 -0.000037 -0.000057 9 C -0.002952 0.300056 -0.070727 -0.078047 10 H -0.000037 -0.053269 0.003375 -0.006684 11 C 0.390784 -0.008977 0.000655 -0.000035 12 H -0.035279 -0.000035 -0.000018 0.000003 13 H 0.496857 0.000655 0.000321 -0.000018 14 C 0.000655 5.261836 0.390784 0.388110 15 H 0.000321 0.390784 0.496857 -0.035279 16 H -0.000018 0.388110 -0.035279 0.532525 Mulliken atomic charges: 1 1 C -0.404785 2 H 0.199282 3 H 0.204303 4 C -0.404785 5 H 0.199282 6 H 0.204303 7 C -0.253249 8 H 0.223542 9 C -0.253249 10 H 0.223542 11 C -0.390337 12 H 0.197519 13 H 0.223725 14 C -0.390337 15 H 0.223725 16 H 0.197519 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001200 4 C -0.001200 7 C -0.029707 9 C -0.029707 11 C 0.030907 14 C 0.030907 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.027861 2 H 0.509451 3 H 0.530391 4 C -1.027861 5 H 0.509451 6 H 0.530391 7 C -0.456035 8 H 0.589774 9 C -0.456035 10 H 0.589774 11 C -1.126239 12 H 0.493672 13 H 0.486848 14 C -1.126239 15 H 0.486848 16 H 0.493672 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011981 2 H 0.000000 3 H 0.000000 4 C 0.011981 5 H 0.000000 6 H 0.000000 7 C 0.133739 8 H 0.000000 9 C 0.133739 10 H 0.000000 11 C -0.145720 12 H 0.000000 13 H 0.000000 14 C -0.145720 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 679.3165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1213 Y= -0.0821 Z= 0.0000 Tot= 0.1465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6295 YY= -35.2529 ZZ= -37.8886 XY= -1.0915 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3725 YY= 2.0041 ZZ= -0.6316 XY= -1.0915 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4693 YYY= -8.7175 ZZZ= 0.0000 XYY= -3.2915 XXY= -0.6800 XXZ= 0.0000 XZZ= -1.8675 YZZ= 6.5099 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.8762 YYYY= -463.7670 ZZZZ= -362.6646 XXXY= 37.4078 XXXZ= 0.0000 YYYX= 26.4286 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.4823 XXZZ= -72.4501 YYZZ= -136.7818 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.7896 N-N= 2.180131215584D+02 E-N=-9.738604071064D+02 KE= 2.309180823450D+02 Symmetry A' KE= 1.187644270478D+02 Symmetry A" KE= 1.121536552972D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.651 -8.779 76.856 0.000 0.000 74.976 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009210280 -0.046879017 0.028653062 2 1 0.004752790 -0.029356717 0.013380531 3 1 -0.011994249 -0.019930466 0.003373687 4 6 -0.033338260 0.030216657 0.032847884 5 1 -0.012369817 0.025354821 0.016357419 6 1 -0.021087210 0.009124097 0.004954563 7 6 0.005097084 -0.096939604 0.001138477 8 1 -0.007273960 -0.001563341 -0.007077763 9 6 -0.050889949 0.081954689 0.010872224 10 1 -0.007087462 -0.002159256 -0.007110188 11 6 0.030003480 0.021606515 -0.032332820 12 1 0.009763217 0.019417507 -0.008833581 13 1 0.025910300 0.003312330 -0.006481291 14 6 0.035949027 0.002608823 -0.033366496 15 1 0.022982680 0.012666899 -0.005972303 16 1 0.018792608 -0.009433936 -0.010403406 ------------------------------------------------------------------- Cartesian Forces: Max 0.096939604 RMS 0.027337832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063125575 RMS 0.012420213 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 --- -0.02862 -0.00179 -0.00107 -0.00103 0.00830 Eigenvalues --- 0.00883 0.01035 0.01449 0.01695 0.01983 Eigenvalues --- 0.02028 0.02224 0.02342 0.03125 0.03428 Eigenvalues --- 0.05058 0.07095 0.09072 0.10044 0.10299 Eigenvalues --- 0.10781 0.11488 0.12353 0.13339 0.13740 Eigenvalues --- 0.15482 0.15599 0.17873 0.28719 0.28803 Eigenvalues --- 0.31134 0.31483 0.32797 0.32991 0.33519 Eigenvalues --- 0.34549 0.39777 0.39974 0.41438 0.48345 Eigenvalues --- 0.50142 0.53270 Eigenvectors required to have negative eigenvalues: R11 R4 R6 R12 R14 1 0.33416 0.33416 0.27245 0.27245 0.21277 R7 R15 R8 D36 D50 1 0.21277 0.20606 0.20606 0.19367 -0.19367 RFO step: Lambda0=2.019117186D-02 Lambda=-6.50517866D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.03743890 RMS(Int)= 0.00156211 Iteration 2 RMS(Cart)= 0.00119029 RMS(Int)= 0.00084884 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00084883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084883 ClnCor: largest displacement from symmetrization is 2.57D-01 for atom 6. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01597 0.00000 0.01107 0.01144 2.03345 R2 2.02201 0.01350 0.00000 0.00803 0.00793 2.02993 R3 2.66505 0.06313 0.00000 0.00740 0.00680 2.67185 R4 4.37147 -0.01600 0.00000 0.03167 0.03217 4.40364 R5 5.32217 -0.01444 0.00000 -0.06061 -0.06104 5.26112 R6 5.42918 -0.00877 0.00000 0.02084 0.02054 5.44973 R7 5.35611 -0.01534 0.00000 -0.01823 -0.01866 5.33745 R8 5.39368 -0.01486 0.00000 -0.03796 -0.03754 5.35614 R9 2.02201 0.01597 0.00000 0.01036 0.01162 2.03363 R10 2.02201 0.01350 0.00000 0.00771 0.00825 2.03026 R11 4.37147 -0.01600 0.00000 0.11043 0.11035 4.48182 R12 5.42918 -0.00877 0.00000 0.10215 0.10204 5.53123 R13 5.32217 -0.01444 0.00000 0.00880 0.00751 5.32967 R14 5.35611 -0.01534 0.00000 0.04386 0.04299 5.39910 R15 5.39368 -0.01486 0.00000 0.05918 0.05919 5.45287 R16 2.02201 0.00571 0.00000 0.00569 0.00569 2.02770 R17 2.63148 -0.05208 0.00000 -0.02813 -0.02751 2.60397 R18 2.63787 0.04961 0.00000 0.01370 0.01397 2.65185 R19 2.02201 0.00571 0.00000 0.00576 0.00576 2.02777 R20 2.63787 0.04961 0.00000 0.01778 0.01829 2.65616 R21 2.02201 0.01277 0.00000 0.00913 0.00998 2.03198 R22 2.02201 0.01395 0.00000 0.00770 0.00975 2.03176 R23 2.02201 0.01395 0.00000 0.00898 0.00951 2.03152 R24 2.02201 0.01277 0.00000 0.00995 0.01044 2.03245 A1 1.91751 -0.00919 0.00000 0.01422 0.01235 1.92986 A2 1.82889 0.01907 0.00000 0.04401 0.04364 1.87253 A3 1.53628 -0.00878 0.00000 -0.04808 -0.04810 1.48818 A4 1.92230 -0.01631 0.00000 -0.04036 -0.03952 1.88278 A5 1.96763 0.00343 0.00000 0.02005 0.01975 1.98738 A6 2.18171 -0.00293 0.00000 -0.04641 -0.04639 2.13533 A7 1.57565 -0.00723 0.00000 -0.04938 -0.04879 1.52687 A8 1.94942 -0.00087 0.00000 0.00572 0.00455 1.95397 A9 1.94943 -0.00029 0.00000 0.01987 0.01961 1.96904 A10 2.23273 0.00399 0.00000 0.00399 0.00260 2.23534 A11 0.62577 0.00393 0.00000 0.00726 0.00698 0.63275 A12 1.82889 0.01907 0.00000 0.04694 0.04644 1.87534 A13 1.96763 0.00343 0.00000 0.02412 0.02364 1.99127 A14 1.94942 -0.00087 0.00000 -0.01107 -0.01134 1.93808 A15 2.23273 0.00399 0.00000 0.00897 0.00663 2.23936 A16 1.94943 -0.00029 0.00000 -0.04022 -0.04005 1.90938 A17 1.91751 -0.00919 0.00000 0.01458 0.01266 1.93017 A18 1.92230 -0.01631 0.00000 -0.08333 -0.08226 1.84004 A19 1.53628 -0.00878 0.00000 -0.03636 -0.03433 1.50195 A20 1.57565 -0.00723 0.00000 -0.01558 -0.01419 1.56146 A21 2.18171 -0.00293 0.00000 -0.00308 -0.00411 2.17760 A22 0.62577 0.00393 0.00000 -0.00061 -0.00074 0.62503 A23 2.01997 -0.00612 0.00000 -0.00760 -0.00737 2.01260 A24 2.02353 -0.00222 0.00000 -0.00174 -0.00148 2.02204 A25 2.23818 0.00841 0.00000 0.00872 0.00815 2.24633 A26 2.01997 -0.00612 0.00000 -0.00887 -0.00875 2.01122 A27 2.23818 0.00841 0.00000 0.01390 0.01359 2.25177 A28 2.02353 -0.00222 0.00000 -0.00564 -0.00552 2.01801 A29 1.94943 -0.00737 0.00000 -0.02982 -0.03003 1.91941 A30 0.62595 0.00445 0.00000 -0.00003 -0.00013 0.62582 A31 2.23163 0.00034 0.00000 -0.00261 -0.00428 2.22735 A32 1.96643 -0.01178 0.00000 -0.04995 -0.04993 1.91650 A33 1.51975 -0.00783 0.00000 -0.05266 -0.05070 1.46904 A34 1.96471 -0.00597 0.00000 -0.05135 -0.05154 1.91316 A35 1.59330 -0.00422 0.00000 0.00540 0.00656 1.59987 A36 2.13043 -0.00249 0.00000 -0.03801 -0.03982 2.09062 A37 1.83761 0.01557 0.00000 0.04496 0.04432 1.88192 A38 1.96073 0.00585 0.00000 0.03714 0.03620 1.99693 A39 1.91834 -0.00754 0.00000 0.01721 0.01525 1.93359 A40 1.94943 -0.00737 0.00000 -0.00457 -0.00467 1.94477 A41 0.62595 0.00445 0.00000 0.00971 0.00938 0.63532 A42 2.23163 0.00034 0.00000 -0.00193 -0.00265 2.22898 A43 1.51975 -0.00783 0.00000 -0.06795 -0.06759 1.45215 A44 1.96643 -0.01178 0.00000 -0.01742 -0.01709 1.94934 A45 1.96471 -0.00597 0.00000 0.01070 0.01110 1.97581 A46 2.13043 -0.00249 0.00000 -0.06055 -0.06073 2.06971 A47 1.59330 -0.00422 0.00000 -0.02084 -0.02116 1.57215 A48 1.96073 0.00585 0.00000 0.03084 0.03003 1.99076 A49 1.83761 0.01557 0.00000 0.03581 0.03544 1.87304 A50 1.91834 -0.00754 0.00000 0.01012 0.00858 1.92692 D1 0.00000 0.00000 0.00000 0.04992 0.04948 0.04948 D2 2.08483 0.00275 0.00000 0.11019 0.11109 2.19592 D3 -2.03831 -0.00268 0.00000 0.07792 0.07852 -1.95979 D4 -2.28784 -0.00158 0.00000 0.11745 0.11848 -2.16936 D5 -1.63745 0.00193 0.00000 0.08262 0.08190 -1.55556 D6 -2.08483 -0.00275 0.00000 -0.00586 -0.00712 -2.09195 D7 0.00000 0.00000 0.00000 0.05441 0.05449 0.05449 D8 2.16004 -0.00543 0.00000 0.02214 0.02192 2.18196 D9 1.91052 -0.00432 0.00000 0.06166 0.06188 1.97239 D10 2.56090 -0.00082 0.00000 0.02684 0.02530 2.58620 D11 2.03831 0.00268 0.00000 0.03685 0.03565 2.07396 D12 -2.16004 0.00543 0.00000 0.09712 0.09726 -2.06278 D13 0.00000 0.00000 0.00000 0.06485 0.06469 0.06469 D14 -0.24952 0.00111 0.00000 0.10437 0.10465 -0.14487 D15 0.40086 0.00461 0.00000 0.06955 0.06807 0.46893 D16 1.63745 -0.00193 0.00000 0.02043 0.02001 1.65746 D17 -2.56090 0.00082 0.00000 0.08070 0.08162 -2.47928 D18 -0.40086 -0.00461 0.00000 0.04843 0.04905 -0.35181 D19 -0.65038 -0.00350 0.00000 0.08795 0.08901 -0.56138 D20 0.00000 0.00000 0.00000 0.05313 0.05243 0.05243 D21 2.28784 0.00158 0.00000 0.04372 0.04293 2.33076 D22 -1.91052 0.00432 0.00000 0.10400 0.10454 -1.80598 D23 0.24952 -0.00111 0.00000 0.07173 0.07197 0.32149 D24 0.00000 0.00000 0.00000 0.11125 0.11193 0.11193 D25 0.65038 0.00350 0.00000 0.07643 0.07534 0.72573 D26 0.50504 -0.00310 0.00000 -0.04809 -0.04851 0.45653 D27 -0.50504 0.00310 0.00000 -0.06682 -0.06664 -0.57168 D28 0.00000 0.00000 0.00000 0.00101 0.00091 0.00091 D29 3.07968 0.00131 0.00000 -0.01184 -0.01201 3.06766 D30 -3.07968 -0.00131 0.00000 0.01393 0.01404 -3.06564 D31 0.00000 0.00000 0.00000 0.00108 0.00111 0.00111 D32 -2.47016 -0.00025 0.00000 0.03993 0.03990 -2.43026 D33 -2.74258 0.00195 0.00000 0.07280 0.07408 -2.66850 D34 -2.08017 0.00329 0.00000 0.03605 0.03556 -2.04461 D35 -0.37005 0.00364 0.00000 0.04560 0.04380 -0.32626 D36 1.71751 0.00748 0.00000 0.11505 0.11585 1.83336 D37 0.60941 0.00095 0.00000 0.02682 0.02655 0.63595 D38 0.33699 0.00315 0.00000 0.05968 0.06072 0.39771 D39 0.99940 0.00448 0.00000 0.02294 0.02220 1.02160 D40 2.70952 0.00484 0.00000 0.03249 0.03044 2.73995 D41 -1.48611 0.00868 0.00000 0.10194 0.10249 -1.38362 D42 -0.60941 -0.00095 0.00000 -0.01075 -0.01109 -0.62050 D43 -0.33699 -0.00315 0.00000 -0.00075 -0.00050 -0.33749 D44 -0.99940 -0.00448 0.00000 -0.02188 -0.02140 -1.02080 D45 1.48611 -0.00868 0.00000 -0.06990 -0.07040 1.41571 D46 -2.70952 -0.00484 0.00000 -0.01824 -0.01770 -2.72722 D47 2.47016 0.00025 0.00000 -0.02373 -0.02415 2.44601 D48 2.74258 -0.00195 0.00000 -0.01373 -0.01356 2.72902 D49 2.08017 -0.00329 0.00000 -0.03485 -0.03446 2.04571 D50 -1.71751 -0.00748 0.00000 -0.08287 -0.08346 -1.80097 D51 0.37005 -0.00364 0.00000 -0.03122 -0.03076 0.33929 Item Value Threshold Converged? Maximum Force 0.063126 0.000450 NO RMS Force 0.012420 0.000300 NO Maximum Displacement 0.129654 0.001800 NO RMS Displacement 0.037272 0.001200 NO Predicted change in Energy=-1.393384D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042912 2.051327 -1.553011 2 1 0 3.071855 2.052630 -1.238096 3 1 0 1.942556 1.579854 -2.512979 4 6 0 1.592891 3.391363 -1.523910 5 1 0 2.430227 4.006969 -1.244633 6 1 0 1.166384 3.730954 -2.449673 7 6 0 -0.789866 2.538680 0.337071 8 1 0 -1.842704 2.681436 0.487093 9 6 0 -0.379899 1.226056 0.249218 10 1 0 -1.160887 0.495817 0.340027 11 6 0 -0.030644 3.707784 0.175759 12 1 0 -0.703621 4.503305 -0.089705 13 1 0 0.558685 3.976914 1.033797 14 6 0 0.901108 0.715414 -0.022669 15 1 0 1.555579 0.696747 0.829981 16 1 0 0.772999 -0.276257 -0.418820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076056 0.000000 3 H 1.074195 1.767529 0.000000 4 C 1.413882 2.015249 2.093343 0.000000 5 H 2.017337 2.056981 2.781620 1.076150 0.000000 6 H 2.096056 2.813451 2.287724 1.074368 1.767938 7 C 3.440139 4.198843 4.063036 3.141314 3.876423 8 H 4.433630 5.246386 4.953999 4.043692 4.797275 9 C 3.130353 3.848367 3.626114 3.424096 4.226331 10 H 4.033302 4.778100 4.352716 4.409279 5.266444 11 C 3.167354 3.789989 3.956123 2.371680 2.857081 12 H 3.961932 4.645302 4.628291 2.927000 3.376568 13 H 3.549985 3.896202 4.498957 2.820340 2.948697 14 C 2.330306 2.824457 2.834345 3.145313 3.829587 15 H 2.784067 2.900768 3.479225 3.578149 4.003324 16 H 2.883871 3.373376 3.032905 3.917255 4.666305 6 7 8 9 10 6 H 0.000000 7 C 3.607544 0.000000 8 H 4.333670 1.073012 0.000000 9 C 3.993685 1.377959 2.077141 0.000000 10 H 4.864640 2.076283 2.294217 1.073050 0.000000 11 C 2.885534 1.403297 2.105678 2.507259 3.408982 12 H 3.108520 2.012295 2.224728 3.310593 4.056319 13 H 3.544624 2.091061 2.782772 3.010601 3.944145 14 C 3.879975 2.512589 3.413738 1.405580 2.105135 15 H 4.484865 3.022712 3.950302 2.088906 2.767600 16 H 4.509641 3.307233 4.050991 2.008082 2.216272 11 12 13 14 15 11 C 0.000000 12 H 1.075279 0.000000 13 H 1.075161 1.769962 0.000000 14 C 3.140353 4.114338 3.445397 0.000000 15 H 3.465610 4.521028 3.434360 1.075031 0.000000 16 H 4.107548 5.013277 4.499499 1.075527 1.765976 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716686 0.673444 0.097086 2 1 0 2.312170 0.945618 -0.756856 3 1 0 2.099174 1.137260 0.987296 4 6 0 1.686692 -0.738914 0.155480 5 1 0 2.308962 -1.108102 -0.641124 6 1 0 2.000121 -1.145576 1.099225 7 6 0 -1.453554 -0.659881 0.176942 8 1 0 -2.310288 -1.095984 0.653570 9 6 0 -1.412116 0.717430 0.185244 10 1 0 -2.241438 1.197151 0.668494 11 6 0 -0.490412 -1.563920 -0.296675 12 1 0 -0.647971 -2.503726 0.201487 13 1 0 -0.489207 -1.693325 -1.364019 14 6 0 -0.399222 1.575050 -0.277564 15 1 0 -0.416094 1.740171 -1.339705 16 1 0 -0.503875 2.507259 0.248546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2272155 3.0567421 1.9227678 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 216.8899499228 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) = -231.503259533 A.U. after 14 cycles Convg = 0.8860D-08 -V/T = 2.0031 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 -0.007375788 -0.031804148 0.023621324 2 1 -0.001458675 -0.022725600 0.011879171 3 1 -0.011193999 -0.015584804 0.006454559 4 6 -0.022742890 0.020450562 0.023583212 5 1 -0.014243702 0.016675113 0.013700349 6 1 -0.017631712 0.005197159 0.007965614 7 6 0.003828151 -0.060219306 0.000359956 8 1 -0.004981351 -0.000629470 -0.008804196 9 6 -0.031054093 0.051069191 0.007812557 10 1 -0.004803502 -0.001245615 -0.008804534 11 6 0.022547063 0.013560568 -0.022199390 12 1 0.009686520 0.012149066 -0.005471654 13 1 0.020912327 -0.000377181 -0.011190251 14 6 0.026306541 0.004220190 -0.023151081 15 1 0.017243831 0.013461584 -0.009256454 16 1 0.014961279 -0.004197309 -0.006499180 ------------------------------------------------------------------- Cartesian Forces: Max 0.060219306 RMS 0.018734658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039274200 RMS 0.008420099 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 --- -0.02992 -0.00147 -0.00115 -0.00011 0.00830 Eigenvalues --- 0.00880 0.01035 0.01432 0.01694 0.01972 Eigenvalues --- 0.02027 0.02223 0.02320 0.03113 0.03424 Eigenvalues --- 0.05050 0.07083 0.09059 0.10021 0.10289 Eigenvalues --- 0.10766 0.11477 0.12302 0.13312 0.13717 Eigenvalues --- 0.15471 0.15594 0.17860 0.28702 0.28782 Eigenvalues --- 0.31119 0.31464 0.32759 0.32970 0.33492 Eigenvalues --- 0.34519 0.39780 0.39973 0.41455 0.48332 Eigenvalues --- 0.50124 0.53218 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R6 R14 1 0.33888 0.33439 0.27368 0.26741 0.20752 R15 R7 R8 D36 D50 1 0.20749 0.20628 0.19838 0.19781 -0.19664 RFO step: Lambda0=1.173742789D-02 Lambda=-4.97006010D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.05973384 RMS(Int)= 0.00321046 Iteration 2 RMS(Cart)= 0.00249679 RMS(Int)= 0.00169302 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00169302 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00169302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 0.01000 0.00000 0.00665 0.00882 2.04227 R2 2.02993 0.00871 0.00000 0.00400 0.00613 2.03606 R3 2.67185 0.03927 0.00000 -0.00327 -0.00373 2.66812 R4 4.40364 -0.01293 0.00000 -0.01463 -0.01594 4.38770 R5 5.26112 -0.01386 0.00000 -0.11122 -0.11305 5.14808 R6 5.44973 -0.00827 0.00000 -0.02133 -0.02161 5.42812 R7 5.33745 -0.01385 0.00000 -0.07119 -0.07225 5.26520 R8 5.35614 -0.01368 0.00000 -0.06517 -0.06611 5.29003 R9 2.03363 0.01005 0.00000 0.00733 0.00758 2.04120 R10 2.03026 0.00849 0.00000 0.00448 0.00455 2.03481 R11 4.48182 -0.01284 0.00000 0.03276 0.03301 4.51483 R12 5.53123 -0.00825 0.00000 0.03037 0.03057 5.56180 R13 5.32967 -0.01406 0.00000 -0.07270 -0.07358 5.25610 R14 5.39910 -0.01407 0.00000 -0.01304 -0.01309 5.38601 R15 5.45287 -0.01359 0.00000 -0.04080 -0.04016 5.41271 R16 2.02770 0.00357 0.00000 0.00343 0.00343 2.03113 R17 2.60397 -0.03207 0.00000 -0.01213 -0.01170 2.59226 R18 2.65185 0.03032 0.00000 0.00122 0.00182 2.65367 R19 2.02777 0.00360 0.00000 0.00303 0.00303 2.03080 R20 2.65616 0.03037 0.00000 0.00293 0.00285 2.65901 R21 2.03198 0.00796 0.00000 0.00570 0.00636 2.03834 R22 2.03176 0.00854 0.00000 0.00598 0.00669 2.03845 R23 2.03152 0.00880 0.00000 0.00426 0.00836 2.03988 R24 2.03245 0.00793 0.00000 0.00429 0.00649 2.03894 A1 1.92986 -0.00618 0.00000 0.01322 0.01179 1.94166 A2 1.87253 0.01291 0.00000 0.03886 0.03833 1.91087 A3 1.48818 -0.00637 0.00000 -0.03336 -0.02988 1.45830 A4 1.88278 -0.01191 0.00000 -0.09568 -0.09454 1.78825 A5 1.98738 0.00211 0.00000 0.01900 0.01935 2.00673 A6 2.13533 -0.00184 0.00000 0.01584 0.01370 2.14903 A7 1.52687 -0.00530 0.00000 -0.01926 -0.01670 1.51017 A8 1.95397 -0.00035 0.00000 -0.00312 -0.00355 1.95042 A9 1.96904 -0.00052 0.00000 -0.05295 -0.05352 1.91553 A10 2.23534 0.00332 0.00000 0.03463 0.03059 2.26592 A11 0.63275 0.00284 0.00000 0.01213 0.01303 0.64578 A12 1.87534 0.01306 0.00000 0.04328 0.04315 1.91849 A13 1.99127 0.00195 0.00000 0.02022 0.02039 2.01167 A14 1.93808 -0.00026 0.00000 -0.00643 -0.00845 1.92963 A15 2.23936 0.00303 0.00000 0.00213 -0.00037 2.23900 A16 1.90938 -0.00041 0.00000 -0.01730 -0.01857 1.89081 A17 1.93017 -0.00611 0.00000 0.01572 0.01331 1.94349 A18 1.84004 -0.01184 0.00000 -0.05405 -0.05305 1.78699 A19 1.50195 -0.00590 0.00000 -0.03143 -0.03056 1.47138 A20 1.56146 -0.00492 0.00000 -0.03729 -0.03615 1.52531 A21 2.17760 -0.00185 0.00000 -0.02632 -0.02634 2.15126 A22 0.62503 0.00276 0.00000 0.00652 0.00606 0.63109 A23 2.01260 -0.00325 0.00000 0.00160 0.00218 2.01478 A24 2.02204 -0.00187 0.00000 0.00670 0.00737 2.02941 A25 2.24633 0.00518 0.00000 -0.00844 -0.00975 2.23658 A26 2.01122 -0.00324 0.00000 0.00192 0.00289 2.01412 A27 2.25177 0.00509 0.00000 -0.00933 -0.01143 2.24034 A28 2.01801 -0.00178 0.00000 0.00726 0.00830 2.02630 A29 1.91941 -0.00536 0.00000 -0.02778 -0.02802 1.89139 A30 0.62582 0.00323 0.00000 0.00869 0.00819 0.63400 A31 2.22735 0.00002 0.00000 -0.01258 -0.01340 2.21395 A32 1.91650 -0.00855 0.00000 -0.03087 -0.03051 1.88600 A33 1.46904 -0.00546 0.00000 -0.05921 -0.05837 1.41067 A34 1.91316 -0.00501 0.00000 -0.03548 -0.03554 1.87762 A35 1.59987 -0.00239 0.00000 -0.00271 -0.00221 1.59766 A36 2.09062 -0.00179 0.00000 -0.04654 -0.04722 2.04340 A37 1.88192 0.01070 0.00000 0.04143 0.04074 1.92267 A38 1.99693 0.00393 0.00000 0.03335 0.03218 2.02911 A39 1.93359 -0.00510 0.00000 0.01442 0.01236 1.94595 A40 1.94477 -0.00529 0.00000 -0.02520 -0.02660 1.91816 A41 0.63532 0.00331 0.00000 0.01311 0.01380 0.64912 A42 2.22898 0.00040 0.00000 0.01956 0.01597 2.24495 A43 1.45215 -0.00597 0.00000 -0.05151 -0.04835 1.40381 A44 1.94934 -0.00855 0.00000 -0.06922 -0.06908 1.88026 A45 1.97581 -0.00482 0.00000 -0.06621 -0.06802 1.90778 A46 2.06971 -0.00169 0.00000 -0.01578 -0.01921 2.05049 A47 1.57215 -0.00277 0.00000 0.00188 0.00463 1.57678 A48 1.99076 0.00376 0.00000 0.03012 0.03109 2.02185 A49 1.87304 0.01082 0.00000 0.04291 0.04120 1.91424 A50 1.92692 -0.00509 0.00000 0.01552 0.01470 1.94162 D1 0.04948 -0.00019 0.00000 -0.04613 -0.04578 0.00370 D2 2.19592 0.00291 0.00000 0.01936 0.02113 2.21705 D3 -1.95979 -0.00155 0.00000 -0.03226 -0.03059 -1.99038 D4 -2.16936 -0.00014 0.00000 -0.01411 -0.01248 -2.18184 D5 -1.55556 0.00175 0.00000 -0.02133 -0.02044 -1.57599 D6 -2.09195 -0.00306 0.00000 -0.10360 -0.10486 -2.19682 D7 0.05449 0.00004 0.00000 -0.03810 -0.03795 0.01654 D8 2.18196 -0.00442 0.00000 -0.08972 -0.08966 2.09230 D9 1.97239 -0.00301 0.00000 -0.07158 -0.07156 1.90084 D10 2.58620 -0.00113 0.00000 -0.07879 -0.07952 2.50668 D11 2.07396 0.00144 0.00000 -0.07065 -0.07136 2.00260 D12 -2.06278 0.00454 0.00000 -0.00516 -0.00445 -2.06723 D13 0.06469 0.00008 0.00000 -0.05677 -0.05617 0.00853 D14 -0.14487 0.00149 0.00000 -0.03863 -0.03806 -0.18293 D15 0.46893 0.00338 0.00000 -0.04584 -0.04602 0.42291 D16 1.65746 -0.00200 0.00000 -0.08444 -0.08245 1.57501 D17 -2.47928 0.00110 0.00000 -0.01895 -0.01553 -2.49481 D18 -0.35181 -0.00336 0.00000 -0.07056 -0.06725 -0.41906 D19 -0.56138 -0.00194 0.00000 -0.05242 -0.04914 -0.61052 D20 0.05243 -0.00006 0.00000 -0.05964 -0.05710 -0.00468 D21 2.33076 0.00031 0.00000 -0.11783 -0.12141 2.20935 D22 -1.80598 0.00341 0.00000 -0.05234 -0.05449 -1.86047 D23 0.32149 -0.00105 0.00000 -0.10395 -0.10621 0.21528 D24 0.11193 0.00036 0.00000 -0.08581 -0.08810 0.02382 D25 0.72573 0.00225 0.00000 -0.09303 -0.09606 0.62966 D26 0.45653 -0.00079 0.00000 0.11671 0.11585 0.57238 D27 -0.57168 0.00133 0.00000 -0.01389 -0.01391 -0.58559 D28 0.00091 0.00014 0.00000 -0.00619 -0.00616 -0.00525 D29 3.06766 0.00109 0.00000 -0.00848 -0.00972 3.05795 D30 -3.06564 -0.00076 0.00000 -0.00412 -0.00332 -3.06895 D31 0.00111 0.00020 0.00000 -0.00641 -0.00687 -0.00576 D32 -2.43026 0.00092 0.00000 0.07109 0.07114 -2.35911 D33 -2.66850 0.00324 0.00000 0.08819 0.08827 -2.58023 D34 -2.04461 0.00345 0.00000 0.07643 0.07604 -1.96856 D35 -0.32626 0.00323 0.00000 0.07687 0.07535 -0.25090 D36 1.83336 0.00746 0.00000 0.15009 0.15069 1.98404 D37 0.63595 0.00177 0.00000 0.06883 0.06808 0.70404 D38 0.39771 0.00410 0.00000 0.08593 0.08521 0.48292 D39 1.02160 0.00430 0.00000 0.07417 0.07299 1.09459 D40 2.73995 0.00408 0.00000 0.07461 0.07229 2.81225 D41 -1.38362 0.00831 0.00000 0.14783 0.14763 -1.23599 D42 -0.62050 -0.00170 0.00000 -0.09180 -0.09024 -0.71074 D43 -0.33749 -0.00346 0.00000 -0.13273 -0.13537 -0.47286 D44 -1.02080 -0.00428 0.00000 -0.09817 -0.09472 -1.11551 D45 1.41571 -0.00830 0.00000 -0.16690 -0.16659 1.24912 D46 -2.72722 -0.00443 0.00000 -0.09601 -0.09150 -2.81872 D47 2.44601 -0.00079 0.00000 -0.09429 -0.09402 2.35199 D48 2.72902 -0.00256 0.00000 -0.13522 -0.13915 2.58987 D49 2.04571 -0.00337 0.00000 -0.10066 -0.09849 1.94722 D50 -1.80097 -0.00739 0.00000 -0.16939 -0.17037 -1.97133 D51 0.33929 -0.00353 0.00000 -0.09850 -0.09527 0.24401 Item Value Threshold Converged? Maximum Force 0.039274 0.000450 NO RMS Force 0.008420 0.000300 NO Maximum Displacement 0.289659 0.001800 NO RMS Displacement 0.059426 0.001200 NO Predicted change in Energy=-2.210258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.011990 2.038802 -1.567268 2 1 0 3.052613 1.969152 -1.284043 3 1 0 1.829057 1.544110 -2.506782 4 6 0 1.598490 3.387725 -1.513301 5 1 0 2.423720 4.013653 -1.206783 6 1 0 1.134222 3.762217 -2.409770 7 6 0 -0.807113 2.530307 0.295668 8 1 0 -1.870039 2.670069 0.372508 9 6 0 -0.388628 1.226496 0.213898 10 1 0 -1.169877 0.489062 0.240824 11 6 0 -0.031505 3.697484 0.205764 12 1 0 -0.659467 4.544548 -0.021424 13 1 0 0.621550 3.901948 1.039615 14 6 0 0.916105 0.739010 0.014082 15 1 0 1.592725 0.850028 0.847799 16 1 0 0.873732 -0.285616 -0.321339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080724 0.000000 3 H 1.077437 1.781247 0.000000 4 C 1.411909 2.044353 2.106913 0.000000 5 H 2.049270 2.140434 2.853465 1.080159 0.000000 6 H 2.109608 2.857020 2.326415 1.076776 1.781349 7 C 3.414594 4.208071 3.971865 3.129611 3.859528 8 H 4.385360 5.240987 4.820935 4.012730 4.768202 9 C 3.097637 3.825899 3.524359 3.406283 4.206647 10 H 3.974313 4.727082 4.201913 4.375278 5.237580 11 C 3.173443 3.836461 3.931491 2.389146 2.850155 12 H 3.975560 4.691098 4.623027 2.943179 3.345589 13 H 3.492918 3.878808 4.426557 2.781406 2.882117 14 C 2.321872 2.786224 2.799361 3.132768 3.806139 15 H 2.724246 2.815752 3.433776 3.466227 3.862691 16 H 2.872436 3.279985 3.006112 3.929310 4.655125 6 7 8 9 10 6 H 0.000000 7 C 3.550461 0.000000 8 H 4.237858 1.074825 0.000000 9 C 3.953806 1.371766 2.074521 0.000000 10 H 4.800839 2.073955 2.294419 1.074655 0.000000 11 C 2.864285 1.404262 2.112722 2.496675 3.404569 12 H 3.087645 2.044385 2.265908 3.337394 4.095883 13 H 3.490073 2.115640 2.858422 2.976628 3.936377 14 C 3.881032 2.501503 3.408820 1.407088 2.113103 15 H 4.393497 2.981176 3.940709 2.114076 2.851435 16 H 4.562274 3.336969 4.092160 2.041203 2.256654 11 12 13 14 15 11 C 0.000000 12 H 1.078642 0.000000 13 H 1.078700 1.783183 0.000000 14 C 3.112438 4.118956 3.338062 0.000000 15 H 3.340409 4.413320 3.208456 1.079456 0.000000 16 H 4.118540 5.076527 4.410383 1.078963 1.781438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708722 0.655686 0.135376 2 1 0 2.324065 0.992978 -0.686544 3 1 0 2.010406 1.113870 1.062697 4 6 0 1.675814 -0.755756 0.150761 5 1 0 2.275215 -1.146713 -0.658322 6 1 0 1.939921 -1.211317 1.089994 7 6 0 -1.451001 -0.636704 0.208377 8 1 0 -2.281103 -1.059411 0.744565 9 6 0 -1.387122 0.733572 0.206376 10 1 0 -2.177185 1.232641 0.737049 11 6 0 -0.526801 -1.548895 -0.326146 12 1 0 -0.675413 -2.525535 0.106931 13 1 0 -0.472415 -1.597863 -1.402361 14 6 0 -0.379721 1.560066 -0.324611 15 1 0 -0.329105 1.607390 -1.401840 16 1 0 -0.453737 2.546149 0.107039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2265097 3.0806575 1.9525233 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 217.2652535237 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) = -231.525308500 A.U. after 13 cycles Convg = 0.3716D-08 -V/T = 2.0034 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 -0.003810711 -0.019125956 0.015659112 2 1 -0.005973421 -0.017787874 0.010471469 3 1 -0.010165253 -0.011454869 0.009213432 4 6 -0.013027515 0.012046015 0.016295373 5 1 -0.014447842 0.010159728 0.012197270 6 1 -0.014794173 0.002950180 0.009841455 7 6 0.003060390 -0.030871888 0.001043586 8 1 -0.002678314 0.000181539 -0.010322749 9 6 -0.015643396 0.025989753 0.004662860 10 1 -0.002556929 -0.000564827 -0.010418063 11 6 0.014799714 0.007052266 -0.012199763 12 1 0.009146913 0.006822446 -0.003120245 13 1 0.016687355 -0.002856784 -0.014197238 14 6 0.016330859 0.004433926 -0.012410659 15 1 0.011379014 0.013036013 -0.013058793 16 1 0.011693310 -0.000009669 -0.003657048 ------------------------------------------------------------------- Cartesian Forces: Max 0.030871888 RMS 0.012087372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021597567 RMS 0.005547867 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 --- -0.03173 -0.00145 -0.00085 0.00266 0.00830 Eigenvalues --- 0.00886 0.01034 0.01395 0.01694 0.01957 Eigenvalues --- 0.02026 0.02219 0.02282 0.03093 0.03411 Eigenvalues --- 0.05034 0.07052 0.09025 0.09957 0.10264 Eigenvalues --- 0.10727 0.11446 0.12236 0.13239 0.13657 Eigenvalues --- 0.15449 0.15580 0.17808 0.28660 0.28726 Eigenvalues --- 0.31086 0.31401 0.32674 0.32921 0.33429 Eigenvalues --- 0.34445 0.39782 0.39970 0.41483 0.48294 Eigenvalues --- 0.50036 0.53187 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R6 D50 1 0.33878 0.33108 0.26722 0.25655 -0.20619 D36 R14 R15 R7 R8 1 0.20582 0.19907 0.19813 0.19095 0.18956 RFO step: Lambda0=3.611114272D-03 Lambda=-4.10927189D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.03280092 RMS(Int)= 0.00085589 Iteration 2 RMS(Cart)= 0.00069250 RMS(Int)= 0.00037404 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00037404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04227 0.00528 0.00000 0.00109 0.00118 2.04345 R2 2.03606 0.00452 0.00000 0.00029 0.00042 2.03648 R3 2.66812 0.02160 0.00000 -0.00599 -0.00604 2.66208 R4 4.38770 -0.00946 0.00000 0.06176 0.06160 4.44930 R5 5.14808 -0.01280 0.00000 -0.00070 -0.00111 5.14696 R6 5.42812 -0.00733 0.00000 0.06139 0.06149 5.48961 R7 5.26520 -0.01222 0.00000 0.03271 0.03264 5.29784 R8 5.29003 -0.01195 0.00000 0.02157 0.02172 5.31174 R9 2.04120 0.00534 0.00000 0.00307 0.00326 2.04446 R10 2.03481 0.00475 0.00000 0.00257 0.00281 2.03762 R11 4.51483 -0.00944 0.00000 -0.09204 -0.09219 4.42264 R12 5.56180 -0.00719 0.00000 -0.09944 -0.09937 5.46244 R13 5.25610 -0.01292 0.00000 -0.13172 -0.13191 5.12419 R14 5.38601 -0.01219 0.00000 -0.11873 -0.11866 5.26735 R15 5.41271 -0.01189 0.00000 -0.11782 -0.11801 5.29470 R16 2.03113 0.00193 0.00000 0.00060 0.00060 2.03173 R17 2.59226 -0.01602 0.00000 0.00121 0.00126 2.59352 R18 2.65367 0.01497 0.00000 -0.00148 -0.00141 2.65226 R19 2.03080 0.00199 0.00000 0.00113 0.00113 2.03193 R20 2.65901 0.01476 0.00000 -0.00677 -0.00678 2.65223 R21 2.03834 0.00428 0.00000 0.00303 0.00322 2.04156 R22 2.03845 0.00426 0.00000 0.00313 0.00359 2.04204 R23 2.03988 0.00410 0.00000 0.00094 0.00127 2.04115 R24 2.03894 0.00431 0.00000 0.00174 0.00189 2.04084 A1 1.94166 -0.00381 0.00000 0.00747 0.00657 1.94822 A2 1.91087 0.00887 0.00000 0.02517 0.02513 1.93600 A3 1.45830 -0.00418 0.00000 -0.00961 -0.00909 1.44921 A4 1.78825 -0.00896 0.00000 -0.03083 -0.03058 1.75767 A5 2.00673 0.00139 0.00000 0.01324 0.01309 2.01982 A6 2.14903 -0.00139 0.00000 -0.00999 -0.01021 2.13882 A7 1.51017 -0.00364 0.00000 -0.01126 -0.01082 1.49935 A8 1.95042 -0.00006 0.00000 -0.01389 -0.01433 1.93609 A9 1.91553 -0.00078 0.00000 -0.02417 -0.02441 1.89112 A10 2.26592 0.00235 0.00000 -0.01051 -0.01121 2.25472 A11 0.64578 0.00190 0.00000 -0.00223 -0.00242 0.64337 A12 1.91849 0.00881 0.00000 0.01570 0.01549 1.93398 A13 2.01167 0.00140 0.00000 0.00668 0.00689 2.01855 A14 1.92963 -0.00006 0.00000 0.00904 0.00890 1.93852 A15 2.23900 0.00221 0.00000 0.02663 0.02615 2.26515 A16 1.89081 -0.00069 0.00000 -0.01190 -0.01229 1.87852 A17 1.94349 -0.00382 0.00000 0.00565 0.00535 1.94884 A18 1.78699 -0.00874 0.00000 -0.04473 -0.04458 1.74241 A19 1.47138 -0.00411 0.00000 -0.02123 -0.02072 1.45066 A20 1.52531 -0.00361 0.00000 -0.01798 -0.01768 1.50763 A21 2.15126 -0.00149 0.00000 0.00173 0.00162 2.15288 A22 0.63109 0.00184 0.00000 0.01567 0.01607 0.64716 A23 2.01478 -0.00124 0.00000 0.00322 0.00338 2.01817 A24 2.02941 -0.00170 0.00000 0.00278 0.00288 2.03230 A25 2.23658 0.00298 0.00000 -0.00611 -0.00640 2.23018 A26 2.01412 -0.00113 0.00000 0.00383 0.00397 2.01808 A27 2.24034 0.00272 0.00000 -0.01030 -0.01068 2.22967 A28 2.02630 -0.00156 0.00000 0.00637 0.00660 2.03290 A29 1.89139 -0.00390 0.00000 0.00015 -0.00022 1.89117 A30 0.63400 0.00223 0.00000 0.01655 0.01695 0.65095 A31 2.21395 -0.00016 0.00000 0.02154 0.02102 2.23497 A32 1.88600 -0.00625 0.00000 -0.03635 -0.03637 1.84963 A33 1.41067 -0.00410 0.00000 -0.02680 -0.02638 1.38430 A34 1.87762 -0.00413 0.00000 -0.01769 -0.01839 1.85924 A35 1.59766 -0.00145 0.00000 -0.00952 -0.00914 1.58851 A36 2.04340 -0.00164 0.00000 -0.00797 -0.00816 2.03524 A37 1.92267 0.00727 0.00000 0.01511 0.01464 1.93730 A38 2.02911 0.00261 0.00000 0.01126 0.01177 2.04088 A39 1.94595 -0.00296 0.00000 0.00548 0.00527 1.95122 A40 1.91816 -0.00386 0.00000 -0.02840 -0.02840 1.88976 A41 0.64912 0.00228 0.00000 -0.00150 -0.00167 0.64745 A42 2.24495 0.00004 0.00000 -0.02055 -0.02084 2.22411 A43 1.40381 -0.00410 0.00000 -0.02497 -0.02458 1.37923 A44 1.88026 -0.00653 0.00000 -0.01651 -0.01637 1.86390 A45 1.90778 -0.00413 0.00000 -0.03636 -0.03643 1.87136 A46 2.05049 -0.00149 0.00000 -0.02394 -0.02440 2.02610 A47 1.57678 -0.00157 0.00000 0.00779 0.00820 1.58497 A48 2.02185 0.00259 0.00000 0.01955 0.01883 2.04068 A49 1.91424 0.00735 0.00000 0.02502 0.02482 1.93906 A50 1.94162 -0.00293 0.00000 0.00912 0.00829 1.94992 D1 0.00370 -0.00011 0.00000 0.01299 0.01301 0.01671 D2 2.21705 0.00338 0.00000 0.03963 0.03993 2.25698 D3 -1.99038 -0.00039 0.00000 0.02428 0.02441 -1.96597 D4 -2.18184 0.00108 0.00000 0.03962 0.04036 -2.14148 D5 -1.57599 0.00178 0.00000 0.03576 0.03565 -1.54035 D6 -2.19682 -0.00344 0.00000 -0.02839 -0.02883 -2.22564 D7 0.01654 0.00005 0.00000 -0.00175 -0.00191 0.01463 D8 2.09230 -0.00373 0.00000 -0.01710 -0.01743 2.07487 D9 1.90084 -0.00226 0.00000 -0.00176 -0.00148 1.89935 D10 2.50668 -0.00156 0.00000 -0.00562 -0.00619 2.50049 D11 2.00260 0.00034 0.00000 0.00163 0.00120 2.00380 D12 -2.06723 0.00383 0.00000 0.02826 0.02811 -2.03912 D13 0.00853 0.00005 0.00000 0.01291 0.01259 0.02112 D14 -0.18293 0.00152 0.00000 0.02825 0.02854 -0.15439 D15 0.42291 0.00223 0.00000 0.02439 0.02383 0.44674 D16 1.57501 -0.00187 0.00000 0.00272 0.00252 1.57754 D17 -2.49481 0.00162 0.00000 0.02935 0.02943 -2.46538 D18 -0.41906 -0.00216 0.00000 0.01401 0.01392 -0.40514 D19 -0.61052 -0.00069 0.00000 0.02934 0.02986 -0.58065 D20 -0.00468 0.00001 0.00000 0.02548 0.02516 0.02048 D21 2.20935 -0.00115 0.00000 -0.01708 -0.01742 2.19194 D22 -1.86047 0.00234 0.00000 0.00955 0.00950 -1.85098 D23 0.21528 -0.00143 0.00000 -0.00579 -0.00602 0.20926 D24 0.02382 0.00003 0.00000 0.00954 0.00993 0.03375 D25 0.62966 0.00074 0.00000 0.00568 0.00522 0.63488 D26 0.57238 0.00025 0.00000 0.02058 0.02105 0.59343 D27 -0.58559 -0.00023 0.00000 -0.04661 -0.04626 -0.63185 D28 -0.00525 0.00005 0.00000 0.00750 0.00793 0.00269 D29 3.05795 0.00052 0.00000 0.00631 0.00660 3.06455 D30 -3.06895 -0.00044 0.00000 0.00914 0.00995 -3.05901 D31 -0.00576 0.00002 0.00000 0.00795 0.00861 0.00285 D32 -2.35911 0.00176 0.00000 0.04862 0.04870 -2.31041 D33 -2.58023 0.00392 0.00000 0.06237 0.06332 -2.51691 D34 -1.96856 0.00350 0.00000 0.05853 0.05837 -1.91019 D35 -0.25090 0.00285 0.00000 0.04604 0.04560 -0.20531 D36 1.98404 0.00755 0.00000 0.07714 0.07744 2.06148 D37 0.70404 0.00228 0.00000 0.04698 0.04669 0.75073 D38 0.48292 0.00444 0.00000 0.06073 0.06131 0.54423 D39 1.09459 0.00401 0.00000 0.05689 0.05636 1.15095 D40 2.81225 0.00337 0.00000 0.04440 0.04359 2.85583 D41 -1.23599 0.00807 0.00000 0.07550 0.07543 -1.16057 D42 -0.71074 -0.00223 0.00000 -0.03177 -0.03142 -0.74216 D43 -0.47286 -0.00443 0.00000 -0.05122 -0.05081 -0.52367 D44 -1.11551 -0.00396 0.00000 -0.02763 -0.02732 -1.14283 D45 1.24912 -0.00794 0.00000 -0.08198 -0.08191 1.16721 D46 -2.81872 -0.00344 0.00000 -0.03169 -0.03084 -2.84955 D47 2.35199 -0.00175 0.00000 -0.03307 -0.03287 2.31912 D48 2.58987 -0.00394 0.00000 -0.05252 -0.05226 2.53761 D49 1.94722 -0.00347 0.00000 -0.02893 -0.02877 1.91845 D50 -1.97133 -0.00745 0.00000 -0.08328 -0.08337 -2.05470 D51 0.24401 -0.00296 0.00000 -0.03299 -0.03229 0.21173 Item Value Threshold Converged? Maximum Force 0.021598 0.000450 NO RMS Force 0.005548 0.000300 NO Maximum Displacement 0.123468 0.001800 NO RMS Displacement 0.032755 0.001200 NO Predicted change in Energy=-1.213724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007740 2.051025 -1.567426 2 1 0 3.047488 1.969144 -1.281888 3 1 0 1.808824 1.538254 -2.494164 4 6 0 1.572278 3.389209 -1.503295 5 1 0 2.379476 4.041872 -1.198438 6 1 0 1.071533 3.759867 -2.383359 7 6 0 -0.801856 2.528764 0.268456 8 1 0 -1.864639 2.685330 0.312241 9 6 0 -0.397111 1.219357 0.196329 10 1 0 -1.185792 0.488543 0.188630 11 6 0 -0.002611 3.680631 0.203185 12 1 0 -0.601839 4.556739 0.001909 13 1 0 0.686886 3.844833 1.018862 14 6 0 0.909867 0.731137 0.043815 15 1 0 1.592596 0.896595 0.864291 16 1 0 0.904734 -0.302307 -0.269698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081348 0.000000 3 H 1.077657 1.785936 0.000000 4 C 1.408714 2.059575 2.112773 0.000000 5 H 2.058594 2.179313 2.876222 1.081884 0.000000 6 H 2.112432 2.885191 2.343383 1.078260 1.787255 7 C 3.390063 4.187385 3.927955 3.084799 3.816038 8 H 4.350955 5.213748 4.762984 3.950192 4.704770 9 C 3.096097 3.822640 3.493794 3.387547 4.197785 10 H 3.965316 4.719668 4.155357 4.345507 5.221229 11 C 3.135633 3.799703 3.891885 2.340359 2.787361 12 H 3.943516 4.654178 4.599231 2.890597 3.254867 13 H 3.413399 3.792638 4.349759 2.711603 2.796445 14 C 2.354470 2.803494 2.810853 3.146059 3.829348 15 H 2.723656 2.805915 3.426033 3.437878 3.842759 16 H 2.904977 3.282592 3.025440 3.949009 4.680738 6 7 8 9 10 6 H 0.000000 7 C 3.472366 0.000000 8 H 4.128195 1.075145 0.000000 9 C 3.907159 1.372431 2.077535 0.000000 10 H 4.734153 2.077566 2.302605 1.075251 0.000000 11 C 2.801834 1.403514 2.114158 2.492699 3.404344 12 H 3.020709 2.055174 2.278846 3.349303 4.114133 13 H 3.424950 2.124030 2.890336 2.957150 3.932034 14 C 3.884651 2.492373 3.404234 1.403500 2.114618 15 H 4.360856 2.958445 3.931514 2.123508 2.888332 16 H 4.582209 3.349182 4.115101 2.056075 2.281624 11 12 13 14 15 11 C 0.000000 12 H 1.080348 0.000000 13 H 1.080601 1.789363 0.000000 14 C 3.091526 4.113666 3.270404 0.000000 15 H 3.276066 4.353838 3.088092 1.080128 0.000000 16 H 4.112261 5.094494 4.348174 1.079964 1.787862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.679434 0.713881 0.144123 2 1 0 2.277333 1.092173 -0.673633 3 1 0 1.932734 1.192451 1.075870 4 6 0 1.682021 -0.694746 0.159659 5 1 0 2.295619 -1.086811 -0.640500 6 1 0 1.923584 -1.150714 1.106435 7 6 0 -1.402236 -0.696957 0.217419 8 1 0 -2.191055 -1.171559 0.772808 9 6 0 -1.415442 0.675402 0.222071 10 1 0 -2.211821 1.130931 0.782820 11 6 0 -0.438155 -1.545643 -0.348382 12 1 0 -0.531406 -2.549922 0.038763 13 1 0 -0.350340 -1.537336 -1.425377 14 6 0 -0.469142 1.545718 -0.340848 15 1 0 -0.388944 1.550505 -1.417984 16 1 0 -0.574579 2.544358 0.056549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2331464 3.1167780 1.9796247 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 217.8567464948 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) = -231.537337845 A.U. after 13 cycles Convg = 0.6073D-08 -V/T = 2.0034 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 -0.002206428 -0.014970229 0.012174493 2 1 -0.006819674 -0.015279021 0.009996112 3 1 -0.009671497 -0.010163051 0.009656235 4 6 -0.009982343 0.010079507 0.013173373 5 1 -0.014448998 0.007478548 0.011286018 6 1 -0.012813773 0.001681714 0.010592564 7 6 0.002106943 -0.022078251 0.001910127 8 1 -0.001816922 0.000281179 -0.010648372 9 6 -0.010302059 0.019095588 0.003974233 10 1 -0.001595025 -0.000173433 -0.010693967 11 6 0.012701053 0.005055203 -0.008697981 12 1 0.009195807 0.004560442 -0.002436636 13 1 0.013721214 -0.003518430 -0.015104385 14 6 0.012756257 0.003957500 -0.008587334 15 1 0.009315950 0.012560146 -0.013976273 16 1 0.009859493 0.001432586 -0.002618207 ------------------------------------------------------------------- Cartesian Forces: Max 0.022078251 RMS 0.010113700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015672179 RMS 0.004635923 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 --- -0.03203 -0.00114 -0.00091 0.00458 0.00829 Eigenvalues --- 0.00906 0.01034 0.01369 0.01694 0.01947 Eigenvalues --- 0.02029 0.02219 0.02267 0.03084 0.03402 Eigenvalues --- 0.05018 0.07022 0.08989 0.09885 0.10243 Eigenvalues --- 0.10687 0.11417 0.12201 0.13169 0.13598 Eigenvalues --- 0.15438 0.15566 0.17755 0.28636 0.28679 Eigenvalues --- 0.31062 0.31358 0.32594 0.32885 0.33369 Eigenvalues --- 0.34380 0.39775 0.39966 0.41454 0.48275 Eigenvalues --- 0.49944 0.53164 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R6 D50 1 0.33621 0.33449 0.25953 0.25858 -0.20983 D36 R15 R14 R7 R8 1 0.20774 0.19294 0.19144 0.19141 0.19070 RFO step: Lambda0=1.782151764D-03 Lambda=-3.72652388D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.03244889 RMS(Int)= 0.00088796 Iteration 2 RMS(Cart)= 0.00068039 RMS(Int)= 0.00042163 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00042163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04345 0.00368 0.00000 0.00205 0.00232 2.04577 R2 2.03648 0.00324 0.00000 0.00186 0.00225 2.03873 R3 2.66208 0.01567 0.00000 -0.00662 -0.00664 2.65545 R4 4.44930 -0.00806 0.00000 -0.09494 -0.09526 4.35404 R5 5.14696 -0.01208 0.00000 -0.13213 -0.13242 5.01455 R6 5.48961 -0.00680 0.00000 -0.10580 -0.10572 5.38389 R7 5.29784 -0.01111 0.00000 -0.12663 -0.12661 5.17123 R8 5.31174 -0.01095 0.00000 -0.11798 -0.11827 5.19347 R9 2.04446 0.00345 0.00000 -0.00071 -0.00072 2.04375 R10 2.03762 0.00289 0.00000 -0.00120 -0.00110 2.03651 R11 4.42264 -0.00802 0.00000 0.04793 0.04780 4.47044 R12 5.46244 -0.00694 0.00000 0.04674 0.04688 5.50932 R13 5.12419 -0.01203 0.00000 -0.01574 -0.01609 5.10810 R14 5.26735 -0.01128 0.00000 0.01942 0.01945 5.28680 R15 5.29470 -0.01094 0.00000 0.00300 0.00316 5.29786 R16 2.03173 0.00140 0.00000 0.00089 0.00089 2.03262 R17 2.59352 -0.01189 0.00000 0.00219 0.00221 2.59573 R18 2.65226 0.00997 0.00000 -0.00794 -0.00794 2.64432 R19 2.03193 0.00136 0.00000 0.00035 0.00035 2.03228 R20 2.65223 0.00971 0.00000 -0.00409 -0.00407 2.64816 R21 2.04156 0.00275 0.00000 0.00033 0.00045 2.04201 R22 2.04204 0.00228 0.00000 -0.00134 -0.00114 2.04090 R23 2.04115 0.00253 0.00000 0.00197 0.00266 2.04381 R24 2.04084 0.00291 0.00000 0.00219 0.00247 2.04331 A1 1.94822 -0.00283 0.00000 0.00562 0.00531 1.95353 A2 1.93600 0.00708 0.00000 0.01559 0.01534 1.95134 A3 1.44921 -0.00337 0.00000 -0.02139 -0.02070 1.42850 A4 1.75767 -0.00745 0.00000 -0.05002 -0.04980 1.70787 A5 2.01982 0.00119 0.00000 0.00646 0.00671 2.02653 A6 2.13882 -0.00128 0.00000 0.00581 0.00556 2.14438 A7 1.49935 -0.00305 0.00000 -0.01482 -0.01445 1.48490 A8 1.93609 -0.00010 0.00000 0.00899 0.00886 1.94496 A9 1.89112 -0.00091 0.00000 -0.01627 -0.01666 1.87446 A10 2.25472 0.00181 0.00000 0.02852 0.02791 2.28263 A11 0.64337 0.00152 0.00000 0.01645 0.01697 0.66033 A12 1.93398 0.00720 0.00000 0.02437 0.02426 1.95824 A13 2.01855 0.00117 0.00000 0.01263 0.01249 2.03104 A14 1.93852 -0.00015 0.00000 -0.01212 -0.01263 1.92589 A15 2.26515 0.00170 0.00000 -0.01223 -0.01278 2.25237 A16 1.87852 -0.00093 0.00000 -0.01510 -0.01541 1.86312 A17 1.94884 -0.00289 0.00000 0.00717 0.00624 1.95509 A18 1.74241 -0.00754 0.00000 -0.02375 -0.02350 1.71891 A19 1.45066 -0.00326 0.00000 -0.01202 -0.01168 1.43898 A20 1.50763 -0.00289 0.00000 -0.01706 -0.01674 1.49088 A21 2.15288 -0.00127 0.00000 -0.01765 -0.01768 2.13520 A22 0.64716 0.00144 0.00000 -0.00155 -0.00176 0.64540 A23 2.01817 -0.00064 0.00000 0.00383 0.00387 2.02204 A24 2.03230 -0.00137 0.00000 0.00480 0.00493 2.03723 A25 2.23018 0.00203 0.00000 -0.00876 -0.00895 2.22123 A26 2.01808 -0.00065 0.00000 0.00414 0.00424 2.02232 A27 2.22967 0.00213 0.00000 -0.00715 -0.00735 2.22232 A28 2.03290 -0.00146 0.00000 0.00281 0.00288 2.03578 A29 1.89117 -0.00331 0.00000 -0.02518 -0.02517 1.86600 A30 0.65095 0.00181 0.00000 -0.00008 -0.00030 0.65065 A31 2.23497 -0.00026 0.00000 -0.02159 -0.02167 2.21330 A32 1.84963 -0.00549 0.00000 -0.01026 -0.01010 1.83953 A33 1.38430 -0.00331 0.00000 -0.02803 -0.02785 1.35645 A34 1.85924 -0.00375 0.00000 -0.02712 -0.02716 1.83208 A35 1.58851 -0.00109 0.00000 0.00380 0.00408 1.59259 A36 2.03524 -0.00148 0.00000 -0.02800 -0.02823 2.00700 A37 1.93730 0.00602 0.00000 0.02350 0.02319 1.96049 A38 2.04088 0.00205 0.00000 0.01721 0.01659 2.05746 A39 1.95122 -0.00219 0.00000 0.00746 0.00674 1.95796 A40 1.88976 -0.00326 0.00000 -0.00145 -0.00187 1.88789 A41 0.64745 0.00189 0.00000 0.01739 0.01788 0.66533 A42 2.22411 -0.00014 0.00000 0.02238 0.02171 2.24582 A43 1.37923 -0.00350 0.00000 -0.02337 -0.02284 1.35639 A44 1.86390 -0.00539 0.00000 -0.04138 -0.04132 1.82258 A45 1.87136 -0.00371 0.00000 -0.02306 -0.02385 1.84751 A46 2.02610 -0.00147 0.00000 -0.00417 -0.00455 2.02154 A47 1.58497 -0.00118 0.00000 -0.00943 -0.00890 1.57608 A48 2.04068 0.00202 0.00000 0.01091 0.01156 2.05224 A49 1.93906 0.00590 0.00000 0.01542 0.01479 1.95385 A50 1.94992 -0.00206 0.00000 0.00578 0.00561 1.95553 D1 0.01671 -0.00003 0.00000 -0.02423 -0.02421 -0.00750 D2 2.25698 0.00350 0.00000 0.01902 0.01950 2.27648 D3 -1.96597 0.00009 0.00000 -0.01357 -0.01312 -1.97909 D4 -2.14148 0.00165 0.00000 -0.00328 -0.00287 -2.14435 D5 -1.54035 0.00171 0.00000 -0.01278 -0.01251 -1.55286 D6 -2.22564 -0.00359 0.00000 -0.05212 -0.05241 -2.27805 D7 0.01463 -0.00006 0.00000 -0.00886 -0.00870 0.00593 D8 2.07487 -0.00347 0.00000 -0.04146 -0.04132 2.03354 D9 1.89935 -0.00191 0.00000 -0.03116 -0.03107 1.86829 D10 2.50049 -0.00185 0.00000 -0.04067 -0.04071 2.45978 D11 2.00380 -0.00013 0.00000 -0.03889 -0.03898 1.96481 D12 -2.03912 0.00340 0.00000 0.00437 0.00473 -2.03439 D13 0.02112 -0.00001 0.00000 -0.02823 -0.02789 -0.00677 D14 -0.15439 0.00155 0.00000 -0.01793 -0.01764 -0.17203 D15 0.44674 0.00160 0.00000 -0.02744 -0.02728 0.41946 D16 1.57754 -0.00182 0.00000 -0.04924 -0.04896 1.52858 D17 -2.46538 0.00171 0.00000 -0.00598 -0.00525 -2.47063 D18 -0.40514 -0.00170 0.00000 -0.03858 -0.03787 -0.44301 D19 -0.58065 -0.00014 0.00000 -0.02828 -0.02761 -0.60827 D20 0.02048 -0.00008 0.00000 -0.03779 -0.03726 -0.01678 D21 2.19194 -0.00158 0.00000 -0.05786 -0.05881 2.13313 D22 -1.85098 0.00195 0.00000 -0.01461 -0.01510 -1.86608 D23 0.20926 -0.00146 0.00000 -0.04720 -0.04772 0.16154 D24 0.03375 0.00010 0.00000 -0.03691 -0.03746 -0.00372 D25 0.63488 0.00016 0.00000 -0.04641 -0.04711 0.58777 D26 0.59343 0.00072 0.00000 0.05638 0.05601 0.64943 D27 -0.63185 -0.00056 0.00000 -0.00242 -0.00293 -0.63478 D28 0.00269 0.00000 0.00000 -0.00796 -0.00827 -0.00558 D29 3.06455 0.00029 0.00000 -0.01080 -0.01156 3.05299 D30 -3.05901 -0.00026 0.00000 -0.00622 -0.00631 -3.06532 D31 0.00285 0.00003 0.00000 -0.00906 -0.00960 -0.00675 D32 -2.31041 0.00208 0.00000 0.02562 0.02546 -2.28495 D33 -2.51691 0.00424 0.00000 0.03686 0.03666 -2.48025 D34 -1.91019 0.00340 0.00000 0.02421 0.02404 -1.88616 D35 -0.20531 0.00269 0.00000 0.02516 0.02456 -0.18075 D36 2.06148 0.00732 0.00000 0.07502 0.07509 2.13657 D37 0.75073 0.00237 0.00000 0.02382 0.02344 0.77417 D38 0.54423 0.00453 0.00000 0.03506 0.03464 0.57887 D39 1.15095 0.00369 0.00000 0.02242 0.02202 1.17297 D40 2.85583 0.00298 0.00000 0.02336 0.02254 2.87838 D41 -1.16057 0.00761 0.00000 0.07323 0.07308 -1.08749 D42 -0.74216 -0.00240 0.00000 -0.04409 -0.04363 -0.78579 D43 -0.52367 -0.00441 0.00000 -0.06176 -0.06248 -0.58615 D44 -1.14283 -0.00380 0.00000 -0.05311 -0.05230 -1.19513 D45 1.16721 -0.00770 0.00000 -0.07180 -0.07162 1.09558 D46 -2.84955 -0.00302 0.00000 -0.03811 -0.03702 -2.88657 D47 2.31912 -0.00207 0.00000 -0.04691 -0.04690 2.27222 D48 2.53761 -0.00409 0.00000 -0.06457 -0.06574 2.47187 D49 1.91845 -0.00347 0.00000 -0.05593 -0.05556 1.86289 D50 -2.05470 -0.00738 0.00000 -0.07461 -0.07489 -2.12959 D51 0.21173 -0.00270 0.00000 -0.04093 -0.04028 0.17145 Item Value Threshold Converged? Maximum Force 0.015672 0.000450 NO RMS Force 0.004636 0.000300 NO Maximum Displacement 0.162018 0.001800 NO RMS Displacement 0.032335 0.001200 NO Predicted change in Energy=-1.170018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982010 2.033297 -1.560386 2 1 0 3.022078 1.912759 -1.285250 3 1 0 1.742654 1.507226 -2.471361 4 6 0 1.578139 3.377774 -1.498252 5 1 0 2.379676 4.030974 -1.181202 6 1 0 1.060975 3.762620 -2.361860 7 6 0 -0.810177 2.530691 0.250732 8 1 0 -1.875138 2.681367 0.261102 9 6 0 -0.390664 1.225059 0.172568 10 1 0 -1.168753 0.483621 0.134940 11 6 0 -0.012239 3.679952 0.226774 12 1 0 -0.587890 4.575625 0.042225 13 1 0 0.705434 3.813257 1.022746 14 6 0 0.925625 0.761650 0.044500 15 1 0 1.614703 0.982331 0.848361 16 1 0 0.961141 -0.279209 -0.246189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082575 0.000000 3 H 1.078850 1.791156 0.000000 4 C 1.405201 2.067993 2.114936 0.000000 5 H 2.071867 2.215929 2.905101 1.081505 0.000000 6 H 2.116890 2.902929 2.358703 1.077676 1.790235 7 C 3.365094 4.174596 3.869653 3.079049 3.804792 8 H 4.314558 5.192753 4.683308 3.937693 4.690962 9 C 3.047288 3.774252 3.408962 3.361846 4.169009 10 H 3.899095 4.649994 4.039414 4.311479 5.187224 11 C 3.143636 3.823123 3.883339 2.365656 2.797654 12 H 3.954261 4.678131 4.600502 2.915407 3.255743 13 H 3.386809 3.782271 4.313049 2.703089 2.776306 14 C 2.304061 2.736495 2.748268 3.106439 3.782207 15 H 2.653584 2.720054 3.363397 3.353516 3.741461 16 H 2.849030 3.183054 2.958631 3.914316 4.632943 6 7 8 9 10 6 H 0.000000 7 C 3.441583 0.000000 8 H 4.082867 1.075618 0.000000 9 C 3.869083 1.373600 2.081426 0.000000 10 H 4.685887 2.081462 2.311922 1.075439 0.000000 11 C 2.803507 1.399314 2.113941 2.484481 3.400367 12 H 3.026443 2.067520 2.300680 3.358896 4.134066 13 H 3.403606 2.130272 2.919012 2.936496 3.922659 14 C 3.848989 2.486976 3.402426 1.401345 2.114687 15 H 4.282773 2.938473 3.925632 2.130050 2.916387 16 H 4.563158 3.358577 4.131202 2.065322 2.294258 11 12 13 14 15 11 C 0.000000 12 H 1.080584 0.000000 13 H 1.079999 1.793130 0.000000 14 C 3.070717 4.103309 3.212126 0.000000 15 H 3.210992 4.291041 2.978476 1.081536 0.000000 16 H 4.104403 5.104125 4.292302 1.081272 1.793507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.679807 0.654681 0.158457 2 1 0 2.293354 1.042214 -0.644877 3 1 0 1.905626 1.127033 1.101752 4 6 0 1.650448 -0.750210 0.161648 5 1 0 2.238760 -1.173039 -0.641320 6 1 0 1.850051 -1.231012 1.105244 7 6 0 -1.425794 -0.639045 0.231798 8 1 0 -2.219359 -1.071942 0.814729 9 6 0 -1.365688 0.733233 0.227426 10 1 0 -2.121190 1.237864 0.802867 11 6 0 -0.521840 -1.528670 -0.359399 12 1 0 -0.645514 -2.539746 0.001284 13 1 0 -0.403565 -1.490041 -1.432206 14 6 0 -0.382901 1.538900 -0.363166 15 1 0 -0.270614 1.485462 -1.437529 16 1 0 -0.431735 2.559886 -0.010532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2460795 3.1612195 2.0104175 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 218.6323791138 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) = -231.548897551 A.U. after 13 cycles Convg = 0.5003D-08 -V/T = 2.0034 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 -0.000984001 -0.012920964 0.009525807 2 1 -0.007897495 -0.013055503 0.009164780 3 1 -0.008501592 -0.008034166 0.010169365 4 6 -0.007866485 0.008564101 0.010635406 5 1 -0.013130359 0.005590002 0.010536444 6 1 -0.011876606 0.001124568 0.010260935 7 6 0.001988938 -0.015872129 0.002264699 8 1 -0.000973611 0.000400301 -0.010586153 9 6 -0.007816437 0.013437864 0.004165121 10 1 -0.001034923 0.000245545 -0.010644922 11 6 0.010918196 0.003500228 -0.006472957 12 1 0.008200488 0.002870796 -0.001920763 13 1 0.012254320 -0.003846749 -0.014899320 14 6 0.011499847 0.004041361 -0.006001713 15 1 0.006567214 0.011072464 -0.014292239 16 1 0.008652506 0.002882281 -0.001904490 ------------------------------------------------------------------- Cartesian Forces: Max 0.015872129 RMS 0.008725995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011389960 RMS 0.003955454 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 --- -0.03182 -0.00102 -0.00039 0.00548 0.00829 Eigenvalues --- 0.00944 0.01033 0.01357 0.01695 0.01946 Eigenvalues --- 0.02033 0.02218 0.02258 0.03073 0.03390 Eigenvalues --- 0.05000 0.06986 0.08949 0.09795 0.10216 Eigenvalues --- 0.10637 0.11381 0.12165 0.13088 0.13528 Eigenvalues --- 0.15429 0.15549 0.17695 0.28599 0.28630 Eigenvalues --- 0.31058 0.31293 0.32502 0.32836 0.33300 Eigenvalues --- 0.34303 0.39768 0.39962 0.41426 0.48210 Eigenvalues --- 0.49834 0.53135 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R12 D50 1 -0.34160 -0.33517 -0.26230 -0.25772 0.20793 D36 R8 R7 R15 R14 1 -0.20746 -0.19670 -0.19573 -0.19313 -0.18969 RFO step: Lambda0=1.137819456D-03 Lambda=-3.34746341D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.04851826 RMS(Int)= 0.00204985 Iteration 2 RMS(Cart)= 0.00149231 RMS(Int)= 0.00112169 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00112169 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04577 0.00210 0.00000 -0.00332 -0.00338 2.04239 R2 2.03873 0.00162 0.00000 -0.00372 -0.00374 2.03499 R3 2.65545 0.01139 0.00000 -0.00998 -0.01011 2.64534 R4 4.35404 -0.00690 0.00000 -0.01817 -0.01827 4.33577 R5 5.01455 -0.01102 0.00000 -0.09335 -0.09356 4.92098 R6 5.38389 -0.00656 0.00000 -0.02597 -0.02579 5.35810 R7 5.17123 -0.01016 0.00000 -0.04804 -0.04787 5.12335 R8 5.19347 -0.00995 0.00000 -0.08280 -0.08222 5.11125 R9 2.04375 0.00249 0.00000 0.00209 0.00334 2.04709 R10 2.03651 0.00219 0.00000 0.00210 0.00350 2.04001 R11 4.47044 -0.00705 0.00000 -0.05432 -0.05570 4.41474 R12 5.50932 -0.00643 0.00000 -0.06638 -0.06656 5.44276 R13 5.10810 -0.01113 0.00000 -0.11489 -0.11590 4.99220 R14 5.28680 -0.01010 0.00000 -0.10557 -0.10608 5.18072 R15 5.29786 -0.00995 0.00000 -0.08196 -0.08245 5.21541 R16 2.03262 0.00092 0.00000 0.00017 0.00017 2.03280 R17 2.59573 -0.00903 0.00000 0.00363 0.00381 2.59954 R18 2.64432 0.00660 0.00000 -0.01186 -0.01184 2.63248 R19 2.03228 0.00095 0.00000 0.00054 0.00054 2.03283 R20 2.64816 0.00668 0.00000 -0.00882 -0.00863 2.63953 R21 2.04201 0.00189 0.00000 0.00170 0.00284 2.04485 R22 2.04090 0.00152 0.00000 0.00302 0.00552 2.04642 R23 2.04381 0.00090 0.00000 -0.00571 -0.00573 2.03808 R24 2.04331 0.00167 0.00000 -0.00195 -0.00161 2.04170 A1 1.95353 -0.00203 0.00000 0.00925 0.00779 1.96132 A2 1.95134 0.00565 0.00000 0.02661 0.02660 1.97793 A3 1.42850 -0.00252 0.00000 -0.02356 -0.02338 1.40513 A4 1.70787 -0.00628 0.00000 -0.02235 -0.02184 1.68603 A5 2.02653 0.00095 0.00000 0.01397 0.01409 2.04062 A6 2.14438 -0.00103 0.00000 -0.03084 -0.03059 2.11380 A7 1.48490 -0.00232 0.00000 -0.03789 -0.03741 1.44749 A8 1.94496 -0.00022 0.00000 -0.00476 -0.00617 1.93879 A9 1.87446 -0.00113 0.00000 -0.00064 -0.00151 1.87295 A10 2.28263 0.00131 0.00000 -0.00323 -0.00464 2.27799 A11 0.66033 0.00117 0.00000 0.00697 0.00678 0.66711 A12 1.95824 0.00555 0.00000 0.02437 0.02393 1.98217 A13 2.03104 0.00096 0.00000 0.01135 0.01194 2.04298 A14 1.92589 -0.00016 0.00000 -0.00218 -0.00307 1.92283 A15 2.25237 0.00135 0.00000 0.02190 0.01854 2.27091 A16 1.86312 -0.00107 0.00000 -0.04786 -0.04840 1.81471 A17 1.95509 -0.00200 0.00000 0.00814 0.00716 1.96225 A18 1.71891 -0.00616 0.00000 -0.07654 -0.07544 1.64348 A19 1.43898 -0.00264 0.00000 -0.01611 -0.01379 1.42519 A20 1.49088 -0.00243 0.00000 -0.00165 0.00001 1.49089 A21 2.13520 -0.00104 0.00000 0.01622 0.01451 2.14971 A22 0.64540 0.00126 0.00000 0.01365 0.01433 0.65973 A23 2.02204 -0.00028 0.00000 0.00822 0.00853 2.03057 A24 2.03723 -0.00113 0.00000 0.00821 0.00860 2.04583 A25 2.22123 0.00143 0.00000 -0.01674 -0.01754 2.20370 A26 2.02232 -0.00027 0.00000 0.00559 0.00583 2.02815 A27 2.22232 0.00134 0.00000 -0.01048 -0.01109 2.21123 A28 2.03578 -0.00106 0.00000 0.00466 0.00497 2.04076 A29 1.86600 -0.00267 0.00000 -0.02117 -0.02234 1.84366 A30 0.65065 0.00160 0.00000 0.01448 0.01503 0.66568 A31 2.21330 -0.00021 0.00000 0.01082 0.00761 2.22091 A32 1.83953 -0.00447 0.00000 -0.05982 -0.05901 1.78052 A33 1.35645 -0.00286 0.00000 -0.01994 -0.01791 1.33853 A34 1.83208 -0.00328 0.00000 -0.06036 -0.06168 1.77040 A35 1.59259 -0.00083 0.00000 0.00594 0.00778 1.60037 A36 2.00700 -0.00132 0.00000 -0.00688 -0.00926 1.99774 A37 1.96049 0.00470 0.00000 0.02617 0.02469 1.98518 A38 2.05746 0.00145 0.00000 0.01673 0.01798 2.07544 A39 1.95796 -0.00140 0.00000 0.01083 0.01000 1.96796 A40 1.88789 -0.00273 0.00000 -0.01615 -0.01638 1.87150 A41 0.66533 0.00150 0.00000 0.00973 0.00941 0.67474 A42 2.24582 -0.00027 0.00000 -0.01196 -0.01230 2.23352 A43 1.35639 -0.00267 0.00000 -0.04374 -0.04367 1.31272 A44 1.82258 -0.00466 0.00000 -0.01180 -0.01144 1.81113 A45 1.84751 -0.00335 0.00000 -0.01240 -0.01229 1.83522 A46 2.02154 -0.00124 0.00000 -0.03408 -0.03432 1.98722 A47 1.57608 -0.00082 0.00000 -0.01136 -0.01128 1.56479 A48 2.05224 0.00150 0.00000 0.01722 0.01666 2.06890 A49 1.95385 0.00483 0.00000 0.02491 0.02449 1.97834 A50 1.95553 -0.00146 0.00000 0.00745 0.00662 1.96214 D1 -0.00750 -0.00006 0.00000 0.04981 0.04949 0.04198 D2 2.27648 0.00351 0.00000 0.09742 0.09809 2.37456 D3 -1.97909 0.00044 0.00000 0.07796 0.07834 -1.90075 D4 -2.14435 0.00186 0.00000 0.12293 0.12495 -2.01940 D5 -1.55286 0.00171 0.00000 0.07992 0.07863 -1.47423 D6 -2.27805 -0.00352 0.00000 -0.00272 -0.00384 -2.28190 D7 0.00593 0.00005 0.00000 0.04489 0.04476 0.05069 D8 2.03354 -0.00302 0.00000 0.02543 0.02502 2.05856 D9 1.86829 -0.00160 0.00000 0.07040 0.07162 1.93991 D10 2.45978 -0.00175 0.00000 0.02738 0.02530 2.48508 D11 1.96481 -0.00047 0.00000 0.04135 0.04027 2.00508 D12 -2.03439 0.00310 0.00000 0.08896 0.08887 -1.94552 D13 -0.00677 0.00003 0.00000 0.06950 0.06913 0.06235 D14 -0.17203 0.00145 0.00000 0.11447 0.11573 -0.05630 D15 0.41946 0.00130 0.00000 0.07146 0.06941 0.48887 D16 1.52858 -0.00162 0.00000 0.03120 0.03048 1.55905 D17 -2.47063 0.00195 0.00000 0.07881 0.07908 -2.39155 D18 -0.44301 -0.00113 0.00000 0.05935 0.05933 -0.38368 D19 -0.60827 0.00030 0.00000 0.10432 0.10594 -0.50233 D20 -0.01678 0.00014 0.00000 0.06130 0.05962 0.04284 D21 2.13313 -0.00199 0.00000 0.04318 0.04212 2.17524 D22 -1.86608 0.00158 0.00000 0.09079 0.09072 -1.77536 D23 0.16154 -0.00149 0.00000 0.07133 0.07097 0.23251 D24 -0.00372 -0.00007 0.00000 0.11630 0.11758 0.11386 D25 0.58777 -0.00022 0.00000 0.07329 0.07126 0.65903 D26 0.64943 0.00095 0.00000 -0.02043 -0.02022 0.62921 D27 -0.63478 -0.00105 0.00000 -0.10729 -0.10682 -0.74160 D28 -0.00558 0.00004 0.00000 0.00454 0.00440 -0.00118 D29 3.05299 0.00013 0.00000 0.00138 0.00058 3.05356 D30 -3.06532 -0.00008 0.00000 0.00885 0.00979 -3.05554 D31 -0.00675 0.00000 0.00000 0.00570 0.00596 -0.00079 D32 -2.28495 0.00229 0.00000 0.06564 0.06541 -2.21954 D33 -2.48025 0.00413 0.00000 0.10956 0.11196 -2.36828 D34 -1.88616 0.00340 0.00000 0.06619 0.06460 -1.82156 D35 -0.18075 0.00251 0.00000 0.05421 0.05223 -0.12851 D36 2.13657 0.00705 0.00000 0.11727 0.11776 2.25433 D37 0.77417 0.00245 0.00000 0.06128 0.05997 0.83413 D38 0.57887 0.00429 0.00000 0.10520 0.10652 0.68539 D39 1.17297 0.00357 0.00000 0.06183 0.05915 1.23212 D40 2.87838 0.00267 0.00000 0.04985 0.04679 2.92516 D41 -1.08749 0.00722 0.00000 0.11291 0.11231 -0.97518 D42 -0.78579 -0.00242 0.00000 -0.03729 -0.03660 -0.82239 D43 -0.58615 -0.00441 0.00000 -0.03629 -0.03554 -0.62168 D44 -1.19513 -0.00342 0.00000 -0.04577 -0.04481 -1.23994 D45 1.09558 -0.00707 0.00000 -0.09093 -0.09052 1.00506 D46 -2.88657 -0.00264 0.00000 -0.03583 -0.03451 -2.92108 D47 2.27222 -0.00230 0.00000 -0.04044 -0.04042 2.23180 D48 2.47187 -0.00429 0.00000 -0.03944 -0.03935 2.43251 D49 1.86289 -0.00330 0.00000 -0.04891 -0.04863 1.81426 D50 -2.12959 -0.00695 0.00000 -0.09407 -0.09434 -2.22393 D51 0.17145 -0.00252 0.00000 -0.03898 -0.03833 0.13312 Item Value Threshold Converged? Maximum Force 0.011390 0.000450 NO RMS Force 0.003955 0.000300 NO Maximum Displacement 0.199681 0.001800 NO RMS Displacement 0.048388 0.001200 NO Predicted change in Energy=-1.501856D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982988 2.038587 -1.535317 2 1 0 3.012289 1.926719 -1.225274 3 1 0 1.757344 1.468813 -2.420807 4 6 0 1.535589 3.364646 -1.503848 5 1 0 2.301728 4.073528 -1.214021 6 1 0 0.955308 3.707212 -2.347237 7 6 0 -0.805836 2.540401 0.225518 8 1 0 -1.867459 2.711570 0.197053 9 6 0 -0.396224 1.230114 0.137827 10 1 0 -1.175425 0.493724 0.049720 11 6 0 0.019971 3.662043 0.248918 12 1 0 -0.509012 4.595534 0.108597 13 1 0 0.792392 3.727857 1.005059 14 6 0 0.920316 0.770990 0.054702 15 1 0 1.609767 1.038261 0.839814 16 1 0 0.993838 -0.271005 -0.221255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080787 0.000000 3 H 1.076870 1.792725 0.000000 4 C 1.399853 2.079875 2.117586 0.000000 5 H 2.084661 2.261374 2.921853 1.083274 0.000000 6 H 2.121237 2.942809 2.378887 1.079529 1.797557 7 C 3.336150 4.130312 3.836825 3.025286 3.752293 8 H 4.275506 5.143048 4.640779 3.860091 4.607405 9 C 3.018890 3.736478 3.352826 3.314095 4.146257 10 H 3.856750 4.606087 3.956695 4.243273 5.148071 11 C 3.110071 3.760128 3.867318 2.336178 2.741519 12 H 3.930712 4.615338 4.616344 2.880183 3.149932 13 H 3.274854 3.625800 4.215563 2.641757 2.705902 14 C 2.294392 2.711162 2.704758 3.087830 3.797989 15 H 2.604073 2.649720 3.292233 3.303078 3.729598 16 H 2.835383 3.148364 2.906534 3.893135 4.644473 6 7 8 9 10 6 H 0.000000 7 C 3.328985 0.000000 8 H 3.928451 1.075710 0.000000 9 C 3.760079 1.375617 2.088719 0.000000 10 H 4.540036 2.087196 2.327973 1.075726 0.000000 11 C 2.759876 1.393049 2.113878 2.469785 3.392182 12 H 2.994073 2.079746 2.324332 3.367436 4.156009 13 H 3.356316 2.138240 2.959817 2.898899 3.904432 14 C 3.793670 2.477821 3.399677 1.396777 2.114009 15 H 4.208196 2.910142 3.912059 2.133916 2.945855 16 H 4.510820 3.367853 4.154245 2.077155 2.316018 11 12 13 14 15 11 C 0.000000 12 H 1.082089 0.000000 13 H 1.082920 1.802820 0.000000 14 C 3.034227 4.083261 3.108473 0.000000 15 H 3.124235 4.204533 2.815908 1.078507 0.000000 16 H 4.079013 5.103975 4.187520 1.080422 1.794272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665362 0.654027 0.143700 2 1 0 2.255580 1.029988 -0.679948 3 1 0 1.869942 1.172718 1.064979 4 6 0 1.619588 -0.743938 0.200154 5 1 0 2.215307 -1.228062 -0.564193 6 1 0 1.744433 -1.200516 1.170377 7 6 0 -1.403974 -0.649766 0.239600 8 1 0 -2.169316 -1.101719 0.845522 9 6 0 -1.350887 0.724799 0.248234 10 1 0 -2.081100 1.224537 0.859984 11 6 0 -0.507028 -1.505010 -0.396506 12 1 0 -0.610384 -2.541382 -0.102961 13 1 0 -0.333561 -1.385835 -1.458778 14 6 0 -0.392129 1.526963 -0.374904 15 1 0 -0.251366 1.428808 -1.439671 16 1 0 -0.425121 2.559022 -0.056978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2718459 3.2305048 2.0604809 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 219.9134220943 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) = -231.563606318 A.U. after 12 cycles Convg = 0.9419D-08 -V/T = 2.0033 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 -0.000900716 -0.009235711 0.007127472 2 1 -0.006693228 -0.010269694 0.008177347 3 1 -0.008163811 -0.007166686 0.008851442 4 6 -0.005069318 0.008872260 0.006642902 5 1 -0.012777966 0.002507504 0.009471250 6 1 -0.008603712 -0.000230395 0.010813944 7 6 0.001368893 -0.010362419 0.003152335 8 1 -0.000058489 0.000530918 -0.009981325 9 6 -0.004716915 0.006731994 0.004113934 10 1 -0.000248215 0.000692705 -0.010250496 11 6 0.010687199 0.003809551 -0.003484850 12 1 0.007863118 0.000352766 -0.001434867 13 1 0.007152637 -0.003847479 -0.015673396 14 6 0.007507699 0.004349269 -0.003829817 15 1 0.005853014 0.010362604 -0.012077240 16 1 0.006799810 0.002902812 -0.001618636 ------------------------------------------------------------------- Cartesian Forces: Max 0.015673396 RMS 0.007230838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009835917 RMS 0.003224700 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 --- -0.03166 -0.00062 -0.00014 0.00628 0.00829 Eigenvalues --- 0.00992 0.01041 0.01339 0.01695 0.01943 Eigenvalues --- 0.02031 0.02212 0.02249 0.03057 0.03370 Eigenvalues --- 0.04968 0.06918 0.08859 0.09621 0.10172 Eigenvalues --- 0.10548 0.11307 0.12106 0.12931 0.13414 Eigenvalues --- 0.15412 0.15521 0.17599 0.28523 0.28565 Eigenvalues --- 0.31052 0.31138 0.32330 0.32755 0.33172 Eigenvalues --- 0.34172 0.39751 0.39954 0.41355 0.48068 Eigenvalues --- 0.49632 0.53081 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R12 D50 1 0.34389 0.33749 0.26263 0.25813 -0.20864 D36 R8 R7 R15 R14 1 0.20648 0.19965 0.19675 0.19558 0.18966 RFO step: Lambda0=5.069774857D-04 Lambda=-2.83877176D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.03513838 RMS(Int)= 0.00098070 Iteration 2 RMS(Cart)= 0.00073780 RMS(Int)= 0.00051878 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00051878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04239 0.00166 0.00000 0.00045 0.00112 2.04352 R2 2.03499 0.00154 0.00000 0.00119 0.00176 2.03675 R3 2.64534 0.00706 0.00000 -0.00612 -0.00635 2.63898 R4 4.33577 -0.00551 0.00000 0.02996 0.02913 4.36490 R5 4.92098 -0.00918 0.00000 -0.02090 -0.02145 4.89953 R6 5.35810 -0.00564 0.00000 0.02369 0.02346 5.38155 R7 5.12335 -0.00818 0.00000 -0.00752 -0.00795 5.11541 R8 5.11125 -0.00843 0.00000 0.00515 0.00513 5.11638 R9 2.04709 0.00028 0.00000 -0.00420 -0.00437 2.04273 R10 2.04001 -0.00013 0.00000 -0.00348 -0.00385 2.03617 R11 4.41474 -0.00562 0.00000 -0.09661 -0.09656 4.31818 R12 5.44276 -0.00611 0.00000 -0.11100 -0.11095 5.33181 R13 4.99220 -0.00984 0.00000 -0.12787 -0.12762 4.86458 R14 5.18072 -0.00908 0.00000 -0.11398 -0.11376 5.06696 R15 5.21541 -0.00858 0.00000 -0.13594 -0.13552 5.07989 R16 2.03280 0.00041 0.00000 -0.00015 -0.00015 2.03265 R17 2.59954 -0.00568 0.00000 0.00181 0.00205 2.60159 R18 2.63248 0.00444 0.00000 -0.00354 -0.00329 2.62919 R19 2.03283 0.00055 0.00000 -0.00001 -0.00001 2.03282 R20 2.63953 0.00282 0.00000 -0.01343 -0.01340 2.62612 R21 2.04485 0.00029 0.00000 -0.00267 -0.00267 2.04219 R22 2.04642 -0.00137 0.00000 -0.00633 -0.00677 2.03965 R23 2.03808 0.00129 0.00000 0.00225 0.00339 2.04148 R24 2.04170 0.00121 0.00000 0.00054 0.00119 2.04289 A1 1.96132 -0.00105 0.00000 0.00749 0.00674 1.96807 A2 1.97793 0.00382 0.00000 0.01816 0.01811 1.99604 A3 1.40513 -0.00201 0.00000 -0.00330 -0.00213 1.40299 A4 1.68603 -0.00496 0.00000 -0.04878 -0.04825 1.63778 A5 2.04062 0.00072 0.00000 0.00993 0.00993 2.05055 A6 2.11380 -0.00070 0.00000 0.00878 0.00775 2.12155 A7 1.44749 -0.00207 0.00000 0.00440 0.00543 1.45292 A8 1.93879 0.00005 0.00000 -0.01179 -0.01240 1.92639 A9 1.87295 -0.00120 0.00000 -0.04333 -0.04348 1.82948 A10 2.27799 0.00138 0.00000 -0.00008 -0.00202 2.27598 A11 0.66711 0.00124 0.00000 0.00174 0.00184 0.66896 A12 1.98217 0.00396 0.00000 0.01103 0.01116 1.99333 A13 2.04298 0.00065 0.00000 0.00548 0.00563 2.04861 A14 1.92283 -0.00051 0.00000 0.00862 0.00794 1.93077 A15 2.27091 0.00043 0.00000 0.01639 0.01582 2.28673 A16 1.81471 -0.00126 0.00000 0.00938 0.00887 1.82358 A17 1.96225 -0.00107 0.00000 0.00687 0.00637 1.96862 A18 1.64348 -0.00463 0.00000 -0.01649 -0.01635 1.62713 A19 1.42519 -0.00155 0.00000 -0.02175 -0.02186 1.40333 A20 1.49089 -0.00139 0.00000 -0.03260 -0.03248 1.45841 A21 2.14971 -0.00093 0.00000 -0.01798 -0.01768 2.13203 A22 0.65973 0.00058 0.00000 0.01462 0.01480 0.67453 A23 2.03057 -0.00014 0.00000 0.00404 0.00426 2.03482 A24 2.04583 -0.00107 0.00000 0.00035 0.00050 2.04632 A25 2.20370 0.00120 0.00000 -0.00472 -0.00511 2.19859 A26 2.02815 0.00042 0.00000 0.00741 0.00765 2.03580 A27 2.21123 0.00003 0.00000 -0.01585 -0.01648 2.19476 A28 2.04076 -0.00047 0.00000 0.00810 0.00845 2.04921 A29 1.84366 -0.00233 0.00000 0.00376 0.00362 1.84728 A30 0.66568 0.00095 0.00000 0.01695 0.01712 0.68280 A31 2.22091 -0.00081 0.00000 0.01197 0.01186 2.23277 A32 1.78052 -0.00337 0.00000 -0.01610 -0.01607 1.76445 A33 1.33853 -0.00170 0.00000 -0.02749 -0.02756 1.31098 A34 1.77040 -0.00295 0.00000 0.00365 0.00367 1.77407 A35 1.60037 -0.00030 0.00000 -0.02152 -0.02171 1.57866 A36 1.99774 -0.00112 0.00000 -0.01030 -0.01020 1.98755 A37 1.98518 0.00358 0.00000 0.01023 0.01039 1.99557 A38 2.07544 0.00086 0.00000 0.00595 0.00582 2.08126 A39 1.96796 -0.00085 0.00000 0.00371 0.00334 1.97130 A40 1.87150 -0.00179 0.00000 -0.02909 -0.02950 1.84201 A41 0.67474 0.00144 0.00000 0.00221 0.00228 0.67702 A42 2.23352 0.00021 0.00000 -0.01159 -0.01325 2.22027 A43 1.31272 -0.00230 0.00000 -0.00941 -0.00830 1.30442 A44 1.81113 -0.00385 0.00000 -0.03505 -0.03466 1.77648 A45 1.83522 -0.00265 0.00000 -0.05603 -0.05633 1.77889 A46 1.98722 -0.00094 0.00000 -0.00880 -0.01026 1.97697 A47 1.56479 -0.00081 0.00000 0.01370 0.01464 1.57943 A48 2.06890 0.00069 0.00000 0.01240 0.01222 2.08112 A49 1.97834 0.00347 0.00000 0.02132 0.02091 1.99924 A50 1.96214 -0.00046 0.00000 0.01064 0.00983 1.97197 D1 0.04198 -0.00017 0.00000 -0.02997 -0.02977 0.01221 D2 2.37456 0.00330 0.00000 -0.00086 -0.00039 2.37418 D3 -1.90075 0.00080 0.00000 -0.02523 -0.02481 -1.92556 D4 -2.01940 0.00219 0.00000 -0.03196 -0.03182 -2.05121 D5 -1.47423 0.00119 0.00000 -0.01219 -0.01168 -1.48590 D6 -2.28190 -0.00352 0.00000 -0.07213 -0.07247 -2.35436 D7 0.05069 -0.00006 0.00000 -0.04303 -0.04308 0.00761 D8 2.05856 -0.00255 0.00000 -0.06740 -0.06751 1.99105 D9 1.93991 -0.00117 0.00000 -0.07412 -0.07451 1.86540 D10 2.48508 -0.00216 0.00000 -0.05435 -0.05437 2.43071 D11 2.00508 -0.00081 0.00000 -0.05235 -0.05262 1.95247 D12 -1.94552 0.00266 0.00000 -0.02325 -0.02323 -1.96875 D13 0.06235 0.00017 0.00000 -0.04762 -0.04766 0.01470 D14 -0.05630 0.00155 0.00000 -0.05434 -0.05466 -0.11096 D15 0.48887 0.00055 0.00000 -0.03457 -0.03452 0.45435 D16 1.55905 -0.00183 0.00000 -0.04643 -0.04592 1.51313 D17 -2.39155 0.00164 0.00000 -0.01733 -0.01654 -2.40809 D18 -0.38368 -0.00085 0.00000 -0.04169 -0.04096 -0.42464 D19 -0.50233 0.00053 0.00000 -0.04842 -0.04797 -0.55030 D20 0.04284 -0.00047 0.00000 -0.02865 -0.02783 0.01501 D21 2.17524 -0.00216 0.00000 -0.08882 -0.08933 2.08591 D22 -1.77536 0.00131 0.00000 -0.05972 -0.05994 -1.83530 D23 0.23251 -0.00119 0.00000 -0.08409 -0.08437 0.14814 D24 0.11386 0.00019 0.00000 -0.09081 -0.09138 0.02249 D25 0.65903 -0.00080 0.00000 -0.07104 -0.07123 0.58780 D26 0.62921 0.00156 0.00000 0.07359 0.07365 0.70286 D27 -0.74160 -0.00102 0.00000 0.01282 0.01311 -0.72850 D28 -0.00118 0.00000 0.00000 0.00396 0.00448 0.00330 D29 3.05356 -0.00013 0.00000 -0.00041 -0.00015 3.05342 D30 -3.05554 0.00013 0.00000 0.00853 0.00927 -3.04626 D31 -0.00079 0.00000 0.00000 0.00416 0.00465 0.00386 D32 -2.21954 0.00244 0.00000 0.03531 0.03553 -2.18401 D33 -2.36828 0.00412 0.00000 0.02893 0.02879 -2.33949 D34 -1.82156 0.00292 0.00000 0.04857 0.04890 -1.77266 D35 -0.12851 0.00213 0.00000 0.02875 0.02888 -0.09964 D36 2.25433 0.00630 0.00000 0.05518 0.05544 2.30977 D37 0.83413 0.00236 0.00000 0.03087 0.03087 0.86501 D38 0.68539 0.00403 0.00000 0.02448 0.02413 0.70952 D39 1.23212 0.00284 0.00000 0.04412 0.04424 1.27636 D40 2.92516 0.00204 0.00000 0.02431 0.02422 2.94938 D41 -0.97518 0.00621 0.00000 0.05074 0.05078 -0.92440 D42 -0.82239 -0.00231 0.00000 -0.03435 -0.03392 -0.85631 D43 -0.62168 -0.00388 0.00000 -0.07121 -0.07132 -0.69300 D44 -1.23994 -0.00323 0.00000 -0.02753 -0.02667 -1.26662 D45 1.00506 -0.00641 0.00000 -0.08113 -0.08097 0.92410 D46 -2.92108 -0.00219 0.00000 -0.02390 -0.02268 -2.94376 D47 2.23180 -0.00240 0.00000 -0.03879 -0.03862 2.19318 D48 2.43251 -0.00397 0.00000 -0.07565 -0.07602 2.35649 D49 1.81426 -0.00332 0.00000 -0.03197 -0.03138 1.78288 D50 -2.22393 -0.00651 0.00000 -0.08556 -0.08567 -2.30960 D51 0.13312 -0.00228 0.00000 -0.02833 -0.02738 0.10574 Item Value Threshold Converged? Maximum Force 0.009836 0.000450 NO RMS Force 0.003225 0.000300 NO Maximum Displacement 0.152115 0.001800 NO RMS Displacement 0.035265 0.001200 NO Predicted change in Energy=-9.686067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.956091 2.042146 -1.545655 2 1 0 2.988587 1.892117 -1.261349 3 1 0 1.676848 1.473593 -2.417679 4 6 0 1.526514 3.369128 -1.476610 5 1 0 2.289497 4.066120 -1.159524 6 1 0 0.935436 3.741885 -2.296775 7 6 0 -0.797311 2.534027 0.195355 8 1 0 -1.855591 2.715863 0.132376 9 6 0 -0.392699 1.219970 0.125723 10 1 0 -1.167113 0.482225 0.010881 11 6 0 0.038659 3.645458 0.235558 12 1 0 -0.469160 4.589810 0.100705 13 1 0 0.820756 3.690486 0.978031 14 6 0 0.923857 0.776725 0.087873 15 1 0 1.614615 1.109031 0.849109 16 1 0 1.038587 -0.269589 -0.158570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081382 0.000000 3 H 1.077801 1.798032 0.000000 4 C 1.396491 2.089392 2.121618 0.000000 5 H 2.087277 2.285910 2.946097 1.080964 0.000000 6 H 2.120149 2.951132 2.389447 1.077493 1.797761 7 C 3.294585 4.106953 3.751524 2.982118 3.702889 8 H 4.218839 5.107552 4.530358 3.801872 4.546862 9 C 2.997715 3.716026 3.288806 3.296928 4.116625 10 H 3.822377 4.569049 3.868958 4.219298 5.114910 11 C 3.069181 3.743930 3.800043 2.285080 2.681321 12 H 3.883676 4.592250 4.545153 2.821472 3.077761 13 H 3.221025 3.598395 4.144678 2.574224 2.620581 14 C 2.309807 2.706956 2.707474 3.087290 3.773737 15 H 2.592721 2.637244 3.287656 3.244190 3.637917 16 H 2.847795 3.113133 2.923977 3.900714 4.622235 6 7 8 9 10 6 H 0.000000 7 C 3.266810 0.000000 8 H 3.839704 1.075633 0.000000 9 C 3.740654 1.376701 2.092317 0.000000 10 H 4.513466 2.093007 2.340492 1.075720 0.000000 11 C 2.688162 1.391309 2.112576 2.465993 3.392699 12 H 2.905129 2.083959 2.331281 3.370800 4.167429 13 H 3.277216 2.137316 2.971170 2.881379 3.896144 14 C 3.805109 2.462130 3.389331 1.389683 2.113011 15 H 4.158099 2.876699 3.890751 2.136564 2.972124 16 H 4.546920 3.369874 4.168193 2.085231 2.336461 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 H 1.079337 1.800657 0.000000 14 C 3.005829 4.059590 3.048444 0.000000 15 H 3.048531 4.125293 2.703838 1.080303 0.000000 16 H 4.059899 5.094534 4.125712 1.081051 1.802171 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616741 0.722917 0.175976 2 1 0 2.196612 1.171283 -0.619074 3 1 0 1.743294 1.227412 1.119969 4 6 0 1.633207 -0.673453 0.184096 5 1 0 2.233692 -1.114240 -0.599234 6 1 0 1.764350 -1.161892 1.135526 7 6 0 -1.347924 -0.712187 0.250334 8 1 0 -2.066215 -1.212274 0.875600 9 6 0 -1.379354 0.664147 0.255071 10 1 0 -2.117281 1.127638 0.885795 11 6 0 -0.411722 -1.505970 -0.404779 12 1 0 -0.447817 -2.551810 -0.134995 13 1 0 -0.231297 -1.348863 -1.457268 14 6 0 -0.481402 1.499046 -0.399028 15 1 0 -0.298352 1.354141 -1.453803 16 1 0 -0.554257 2.541598 -0.122533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2955879 3.2881410 2.1000105 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 220.9914570156 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) = -231.573045381 A.U. after 13 cycles Convg = 0.4934D-08 -V/T = 2.0031 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 0.000532847 -0.009321894 0.004905814 2 1 -0.007267446 -0.008664494 0.007576931 3 1 -0.006738223 -0.005377700 0.009256453 4 6 -0.004795903 0.006807651 0.005895734 5 1 -0.010563976 0.002498652 0.008402498 6 1 -0.008041132 -0.000211883 0.009158700 7 6 -0.000974419 -0.006688773 0.003817645 8 1 0.000263153 0.000352586 -0.009498232 9 6 -0.004311683 0.005627684 0.004164918 10 1 0.000249794 0.000841262 -0.009456925 11 6 0.008995088 0.001698589 -0.003464090 12 1 0.006796579 0.000501769 -0.001408587 13 1 0.007213628 -0.003573526 -0.012625412 14 6 0.009688160 0.003461499 -0.002916850 15 1 0.003290614 0.008167468 -0.012731111 16 1 0.005662918 0.003881109 -0.001077485 ------------------------------------------------------------------- Cartesian Forces: Max 0.012731111 RMS 0.006417530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008489898 RMS 0.002815743 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 --- -0.03141 -0.00032 0.00047 0.00654 0.00829 Eigenvalues --- 0.01033 0.01056 0.01344 0.01694 0.01951 Eigenvalues --- 0.02030 0.02210 0.02244 0.03047 0.03354 Eigenvalues --- 0.04955 0.06880 0.08812 0.09497 0.10147 Eigenvalues --- 0.10474 0.11257 0.12066 0.12838 0.13312 Eigenvalues --- 0.15402 0.15505 0.17548 0.28485 0.28523 Eigenvalues --- 0.31012 0.31095 0.32229 0.32676 0.33094 Eigenvalues --- 0.34076 0.39738 0.39950 0.41310 0.47969 Eigenvalues --- 0.49485 0.53062 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R6 R15 1 0.34771 0.34048 0.26715 0.25979 0.20723 D36 D50 R14 R8 R7 1 0.20478 -0.20405 0.19885 0.19851 0.19486 RFO step: Lambda0=4.973615374D-04 Lambda=-2.44338061D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.03688702 RMS(Int)= 0.00124407 Iteration 2 RMS(Cart)= 0.00092056 RMS(Int)= 0.00062708 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00062708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04352 0.00056 0.00000 -0.00101 -0.00058 2.04294 R2 2.03675 0.00017 0.00000 -0.00094 -0.00024 2.03650 R3 2.63898 0.00563 0.00000 -0.00713 -0.00709 2.63190 R4 4.36490 -0.00497 0.00000 -0.09813 -0.09889 4.26601 R5 4.89953 -0.00849 0.00000 -0.11970 -0.12006 4.77947 R6 5.38155 -0.00545 0.00000 -0.11648 -0.11644 5.26511 R7 5.11541 -0.00767 0.00000 -0.13601 -0.13597 4.97943 R8 5.11638 -0.00765 0.00000 -0.10943 -0.10976 5.00662 R9 2.04273 0.00076 0.00000 -0.00187 -0.00191 2.04082 R10 2.03617 0.00041 0.00000 -0.00224 -0.00207 2.03410 R11 4.31818 -0.00479 0.00000 0.04154 0.04132 4.35949 R12 5.33181 -0.00533 0.00000 0.03314 0.03336 5.36517 R13 4.86458 -0.00819 0.00000 -0.01974 -0.02017 4.84441 R14 5.06696 -0.00753 0.00000 0.01943 0.01956 5.08652 R15 5.07989 -0.00753 0.00000 -0.01339 -0.01316 5.06673 R16 2.03265 0.00036 0.00000 -0.00010 -0.00010 2.03255 R17 2.60159 -0.00396 0.00000 0.00434 0.00430 2.60589 R18 2.62919 0.00301 0.00000 -0.01012 -0.01023 2.61897 R19 2.03282 0.00025 0.00000 -0.00043 -0.00043 2.03238 R20 2.62612 0.00377 0.00000 -0.00410 -0.00404 2.62208 R21 2.04219 0.00049 0.00000 -0.00124 -0.00110 2.04108 R22 2.03965 0.00006 0.00000 -0.00179 -0.00165 2.03800 R23 2.04148 -0.00060 0.00000 -0.00136 -0.00022 2.04125 R24 2.04289 0.00033 0.00000 -0.00054 -0.00012 2.04277 A1 1.96807 -0.00067 0.00000 0.00679 0.00642 1.97448 A2 1.99604 0.00299 0.00000 0.01207 0.01174 2.00778 A3 1.40299 -0.00133 0.00000 -0.01313 -0.01212 1.39087 A4 1.63778 -0.00393 0.00000 -0.05601 -0.05550 1.58228 A5 2.05055 0.00055 0.00000 0.00505 0.00550 2.05605 A6 2.12155 -0.00069 0.00000 0.01472 0.01395 2.13550 A7 1.45292 -0.00135 0.00000 -0.00054 0.00008 1.45300 A8 1.92639 -0.00028 0.00000 0.00369 0.00323 1.92962 A9 1.82948 -0.00124 0.00000 -0.03076 -0.03113 1.79835 A10 2.27598 0.00064 0.00000 0.02342 0.02197 2.29795 A11 0.66896 0.00073 0.00000 0.01693 0.01761 0.68657 A12 1.99333 0.00309 0.00000 0.01924 0.01918 2.01251 A13 2.04861 0.00051 0.00000 0.01129 0.01123 2.05985 A14 1.93077 -0.00009 0.00000 -0.01080 -0.01163 1.91914 A15 2.28673 0.00088 0.00000 -0.01317 -0.01399 2.27275 A16 1.82358 -0.00123 0.00000 -0.00785 -0.00846 1.81512 A17 1.96862 -0.00071 0.00000 0.00694 0.00593 1.97456 A18 1.62713 -0.00418 0.00000 -0.01223 -0.01194 1.61519 A19 1.40333 -0.00136 0.00000 -0.01001 -0.00976 1.39357 A20 1.45841 -0.00138 0.00000 -0.02548 -0.02519 1.43322 A21 2.13203 -0.00063 0.00000 -0.02653 -0.02639 2.10565 A22 0.67453 0.00088 0.00000 -0.00080 -0.00097 0.67356 A23 2.03482 0.00044 0.00000 0.00741 0.00740 2.04222 A24 2.04632 -0.00029 0.00000 0.00798 0.00810 2.05443 A25 2.19859 -0.00016 0.00000 -0.01567 -0.01582 2.18277 A26 2.03580 0.00013 0.00000 0.00631 0.00629 2.04209 A27 2.19476 0.00048 0.00000 -0.01004 -0.01007 2.18468 A28 2.04921 -0.00063 0.00000 0.00306 0.00302 2.05223 A29 1.84728 -0.00154 0.00000 -0.02091 -0.02105 1.82622 A30 0.68280 0.00109 0.00000 0.00052 0.00025 0.68305 A31 2.23277 -0.00006 0.00000 -0.02217 -0.02232 2.21045 A32 1.76445 -0.00326 0.00000 -0.00583 -0.00553 1.75892 A33 1.31098 -0.00153 0.00000 -0.02769 -0.02769 1.28329 A34 1.77407 -0.00241 0.00000 -0.01782 -0.01786 1.75621 A35 1.57866 -0.00040 0.00000 -0.00369 -0.00344 1.57522 A36 1.98755 -0.00083 0.00000 -0.02786 -0.02809 1.95945 A37 1.99557 0.00286 0.00000 0.02123 0.02077 2.01634 A38 2.08126 0.00038 0.00000 0.00816 0.00763 2.08889 A39 1.97130 -0.00033 0.00000 0.00848 0.00793 1.97923 A40 1.84201 -0.00178 0.00000 -0.00401 -0.00476 1.83725 A41 0.67702 0.00102 0.00000 0.01814 0.01873 0.69575 A42 2.22027 -0.00037 0.00000 0.02044 0.01894 2.23920 A43 1.30442 -0.00155 0.00000 -0.00525 -0.00448 1.29993 A44 1.77648 -0.00298 0.00000 -0.04943 -0.04900 1.72748 A45 1.77889 -0.00252 0.00000 -0.03503 -0.03597 1.74292 A46 1.97697 -0.00083 0.00000 0.00631 0.00534 1.98231 A47 1.57943 -0.00037 0.00000 -0.00413 -0.00330 1.57614 A48 2.08112 0.00048 0.00000 0.00666 0.00780 2.08892 A49 1.99924 0.00284 0.00000 0.01201 0.01104 2.01028 A50 1.97197 -0.00039 0.00000 0.00571 0.00558 1.97755 D1 0.01221 -0.00002 0.00000 -0.03660 -0.03649 -0.02428 D2 2.37418 0.00309 0.00000 0.01070 0.01131 2.38549 D3 -1.92556 0.00082 0.00000 -0.02817 -0.02759 -1.95315 D4 -2.05121 0.00221 0.00000 -0.02723 -0.02656 -2.07777 D5 -1.48590 0.00133 0.00000 -0.02636 -0.02598 -1.51188 D6 -2.35436 -0.00318 0.00000 -0.06817 -0.06850 -2.42286 D7 0.00761 -0.00007 0.00000 -0.02088 -0.02071 -0.01310 D8 1.99105 -0.00235 0.00000 -0.05975 -0.05960 1.93145 D9 1.86540 -0.00095 0.00000 -0.05881 -0.05857 1.80683 D10 2.43071 -0.00183 0.00000 -0.05794 -0.05799 2.37272 D11 1.95247 -0.00093 0.00000 -0.05996 -0.06009 1.89238 D12 -1.96875 0.00218 0.00000 -0.01266 -0.01229 -1.98104 D13 0.01470 -0.00010 0.00000 -0.05154 -0.05119 -0.03649 D14 -0.11096 0.00130 0.00000 -0.05060 -0.05016 -0.16111 D15 0.45435 0.00042 0.00000 -0.04972 -0.04957 0.40478 D16 1.51313 -0.00135 0.00000 -0.06191 -0.06133 1.45180 D17 -2.40809 0.00176 0.00000 -0.01461 -0.01354 -2.42162 D18 -0.42464 -0.00052 0.00000 -0.05349 -0.05243 -0.47707 D19 -0.55030 0.00088 0.00000 -0.05254 -0.05140 -0.60170 D20 0.01501 0.00000 0.00000 -0.05167 -0.05082 -0.03581 D21 2.08591 -0.00219 0.00000 -0.09075 -0.09202 1.99389 D22 -1.83530 0.00092 0.00000 -0.04346 -0.04423 -1.87953 D23 0.14814 -0.00136 0.00000 -0.08233 -0.08312 0.06502 D24 0.02249 0.00004 0.00000 -0.08139 -0.08209 -0.05961 D25 0.58780 -0.00084 0.00000 -0.08052 -0.08151 0.50628 D26 0.70286 0.00136 0.00000 0.07784 0.07737 0.78024 D27 -0.72850 -0.00151 0.00000 0.01402 0.01352 -0.71498 D28 0.00330 0.00001 0.00000 -0.01048 -0.01079 -0.00750 D29 3.05342 -0.00024 0.00000 -0.01910 -0.02018 3.03324 D30 -3.04626 0.00030 0.00000 -0.00731 -0.00720 -3.05346 D31 0.00386 0.00005 0.00000 -0.01593 -0.01659 -0.01273 D32 -2.18401 0.00235 0.00000 0.02563 0.02542 -2.15859 D33 -2.33949 0.00391 0.00000 0.02789 0.02778 -2.31172 D34 -1.77266 0.00290 0.00000 0.02722 0.02688 -1.74577 D35 -0.09964 0.00202 0.00000 0.01998 0.01936 -0.08027 D36 2.30977 0.00578 0.00000 0.07373 0.07362 2.38339 D37 0.86501 0.00209 0.00000 0.02240 0.02176 0.88677 D38 0.70952 0.00365 0.00000 0.02466 0.02412 0.73364 D39 1.27636 0.00264 0.00000 0.02400 0.02322 1.29959 D40 2.94938 0.00177 0.00000 0.01675 0.01571 2.96509 D41 -0.92440 0.00552 0.00000 0.07050 0.06996 -0.85444 D42 -0.85631 -0.00217 0.00000 -0.04547 -0.04468 -0.90099 D43 -0.69300 -0.00358 0.00000 -0.07540 -0.07629 -0.76929 D44 -1.26662 -0.00267 0.00000 -0.04864 -0.04709 -1.31370 D45 0.92410 -0.00557 0.00000 -0.06528 -0.06483 0.85927 D46 -2.94376 -0.00178 0.00000 -0.03022 -0.02858 -2.97234 D47 2.19318 -0.00238 0.00000 -0.05400 -0.05397 2.13921 D48 2.35649 -0.00379 0.00000 -0.08394 -0.08558 2.27092 D49 1.78288 -0.00288 0.00000 -0.05718 -0.05638 1.72650 D50 -2.30960 -0.00579 0.00000 -0.07382 -0.07411 -2.38371 D51 0.10574 -0.00199 0.00000 -0.03876 -0.03787 0.06787 Item Value Threshold Converged? Maximum Force 0.008490 0.000450 NO RMS Force 0.002816 0.000300 NO Maximum Displacement 0.176037 0.001800 NO RMS Displacement 0.036726 0.001200 NO Predicted change in Energy=-8.452366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923438 2.021637 -1.544833 2 1 0 2.953222 1.827066 -1.279478 3 1 0 1.590785 1.451414 -2.396634 4 6 0 1.536728 3.357291 -1.466061 5 1 0 2.301658 4.040176 -1.127163 6 1 0 0.935889 3.757703 -2.264367 7 6 0 -0.806308 2.535455 0.174997 8 1 0 -1.862428 2.712231 0.073863 9 6 0 -0.381181 1.225450 0.106188 10 1 0 -1.136908 0.473667 -0.036569 11 6 0 0.027154 3.639805 0.255381 12 1 0 -0.456107 4.597716 0.130996 13 1 0 0.826507 3.654087 0.979198 14 6 0 0.944164 0.814899 0.092544 15 1 0 1.631795 1.202186 0.830087 16 1 0 1.099166 -0.231789 -0.128699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081076 0.000000 3 H 1.077672 1.801495 0.000000 4 C 1.392740 2.093527 2.121616 0.000000 5 H 2.095709 2.312053 2.969609 1.079954 0.000000 6 H 2.122948 2.960912 2.401114 1.076397 1.799541 7 C 3.267007 4.092845 3.678924 2.976290 3.690428 8 H 4.174911 5.079915 4.429186 3.787048 4.532716 9 C 2.944665 3.660635 3.194342 3.270335 4.079395 10 H 3.746570 4.483935 3.737138 4.184145 5.072782 11 C 3.074920 3.768778 3.777192 2.306944 2.691672 12 H 3.886750 4.614050 4.525250 2.839126 3.082058 13 H 3.199825 3.600352 4.102697 2.563550 2.600364 14 C 2.257475 2.635002 2.649391 3.040418 3.705791 15 H 2.529189 2.566497 3.236591 3.150525 3.511941 16 H 2.786177 3.000116 2.866773 3.855061 4.548912 6 7 8 9 10 6 H 0.000000 7 C 3.237227 0.000000 8 H 3.793535 1.075578 0.000000 9 C 3.710325 1.378978 2.098966 0.000000 10 H 4.477105 2.098815 2.355789 1.075491 0.000000 11 C 2.681199 1.385897 2.112786 2.453183 3.385957 12 H 2.895002 2.092247 2.352883 3.373190 4.183223 13 H 3.247062 2.136390 2.989498 2.849374 3.873222 14 C 3.770304 2.455864 3.387799 1.387544 2.112811 15 H 4.073156 2.855013 3.880942 2.139309 2.991245 16 H 4.528110 3.373530 4.180828 2.090489 2.346525 11 12 13 14 15 11 C 0.000000 12 H 1.080095 0.000000 13 H 1.078461 1.804157 0.000000 14 C 2.974478 4.033850 2.976741 0.000000 15 H 2.974416 4.046936 2.585061 1.080184 0.000000 16 H 4.035588 5.080397 4.049915 1.080985 1.805339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620731 0.651321 0.199370 2 1 0 2.223716 1.109801 -0.571948 3 1 0 1.716010 1.137720 1.156300 4 6 0 1.595348 -0.741023 0.178026 5 1 0 2.160640 -1.200913 -0.618998 6 1 0 1.684361 -1.262835 1.115266 7 6 0 -1.377983 -0.643418 0.267911 8 1 0 -2.100662 -1.097461 0.922472 9 6 0 -1.322215 0.734382 0.256115 10 1 0 -2.010232 1.256455 0.897015 11 6 0 -0.508385 -1.481295 -0.412141 12 1 0 -0.582697 -2.529839 -0.163869 13 1 0 -0.299655 -1.301753 -1.454866 14 6 0 -0.379569 1.490361 -0.425935 15 1 0 -0.176055 1.280328 -1.465774 16 1 0 -0.382991 2.546532 -0.195674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3228796 3.3399087 2.1402633 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 222.0334345406 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) = -231.581290765 A.U. after 13 cycles Convg = 0.4732D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001182923 -0.007995943 0.003302808 2 1 -0.006953530 -0.007170945 0.006722254 3 1 -0.005236288 -0.003868296 0.008514953 4 6 -0.004046737 0.006349246 0.004386545 5 1 -0.009021682 0.001663089 0.007425511 6 1 -0.007358240 -0.000469168 0.008335672 7 6 -0.000517857 -0.005098543 0.003969231 8 1 0.000745498 0.000361850 -0.008627282 9 6 -0.003871799 0.002913019 0.004353891 10 1 0.000438562 0.000962165 -0.008691865 11 6 0.008454495 0.001845679 -0.002807128 12 1 0.005848905 -0.000200492 -0.001141953 13 1 0.005937666 -0.003066672 -0.011566450 14 6 0.008061032 0.003430008 -0.001960889 15 1 0.001503056 0.006206515 -0.011357674 16 1 0.004833996 0.004138489 -0.000857625 ------------------------------------------------------------------- Cartesian Forces: Max 0.011566450 RMS 0.005589721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007227317 RMS 0.002402476 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03119 -0.00013 0.00105 0.00698 0.00831 Eigenvalues --- 0.01034 0.01120 0.01327 0.01695 0.01956 Eigenvalues --- 0.02035 0.02209 0.02241 0.03034 0.03335 Eigenvalues --- 0.04919 0.06821 0.08734 0.09327 0.10109 Eigenvalues --- 0.10384 0.11193 0.12015 0.12702 0.13202 Eigenvalues --- 0.15390 0.15466 0.17445 0.28429 0.28445 Eigenvalues --- 0.30882 0.31050 0.32089 0.32605 0.32987 Eigenvalues --- 0.33962 0.39721 0.39942 0.41258 0.47835 Eigenvalues --- 0.49274 0.53025 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R12 R15 1 -0.34814 -0.34469 -0.26590 -0.26453 -0.20760 R8 D36 D50 R7 R14 1 -0.20504 -0.20325 0.20233 -0.20119 -0.19620 RFO step: Lambda0=3.584373056D-04 Lambda=-2.02983853D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.05089705 RMS(Int)= 0.00227718 Iteration 2 RMS(Cart)= 0.00162179 RMS(Int)= 0.00118915 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00118915 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04294 -0.00011 0.00000 -0.00479 -0.00483 2.03811 R2 2.03650 -0.00047 0.00000 -0.00430 -0.00440 2.03210 R3 2.63190 0.00426 0.00000 -0.00839 -0.00861 2.62328 R4 4.26601 -0.00384 0.00000 -0.04270 -0.04290 4.22311 R5 4.77947 -0.00698 0.00000 -0.10175 -0.10183 4.67764 R6 5.26511 -0.00484 0.00000 -0.06289 -0.06270 5.20241 R7 4.97943 -0.00651 0.00000 -0.05989 -0.05967 4.91976 R8 5.00662 -0.00644 0.00000 -0.11432 -0.11356 4.89307 R9 2.04082 0.00055 0.00000 -0.00148 -0.00010 2.04072 R10 2.03410 0.00019 0.00000 -0.00036 0.00108 2.03517 R11 4.35949 -0.00427 0.00000 -0.03922 -0.04119 4.31830 R12 5.36517 -0.00482 0.00000 -0.05268 -0.05309 5.31208 R13 4.84441 -0.00723 0.00000 -0.08421 -0.08505 4.75936 R14 5.08652 -0.00654 0.00000 -0.09468 -0.09524 4.99128 R15 5.06673 -0.00655 0.00000 -0.05175 -0.05194 5.01479 R16 2.03255 0.00014 0.00000 -0.00056 -0.00056 2.03199 R17 2.60589 -0.00296 0.00000 0.00518 0.00546 2.61135 R18 2.61897 0.00246 0.00000 -0.01161 -0.01141 2.60756 R19 2.03238 0.00017 0.00000 -0.00056 -0.00056 2.03183 R20 2.62208 0.00243 0.00000 -0.00985 -0.00974 2.61234 R21 2.04108 0.00020 0.00000 -0.00127 0.00001 2.04110 R22 2.03800 -0.00041 0.00000 -0.00051 0.00186 2.03985 R23 2.04125 -0.00116 0.00000 -0.00615 -0.00647 2.03478 R24 2.04277 -0.00026 0.00000 -0.00398 -0.00366 2.03910 A1 1.97448 -0.00040 0.00000 0.00769 0.00634 1.98083 A2 2.00778 0.00234 0.00000 0.01729 0.01753 2.02530 A3 1.39087 -0.00083 0.00000 -0.02063 -0.02059 1.37029 A4 1.58228 -0.00334 0.00000 -0.00934 -0.00882 1.57346 A5 2.05605 0.00038 0.00000 0.01090 0.01115 2.06721 A6 2.13550 -0.00068 0.00000 -0.03681 -0.03634 2.09917 A7 1.45300 -0.00092 0.00000 -0.04815 -0.04767 1.40533 A8 1.92962 -0.00020 0.00000 0.00175 -0.00004 1.92958 A9 1.79835 -0.00113 0.00000 0.00973 0.00855 1.80689 A10 2.29795 0.00047 0.00000 0.00511 0.00319 2.30114 A11 0.68657 0.00048 0.00000 0.01076 0.01072 0.69728 A12 2.01251 0.00223 0.00000 0.01872 0.01820 2.03072 A13 2.05985 0.00039 0.00000 0.00904 0.00983 2.06967 A14 1.91914 -0.00022 0.00000 -0.01122 -0.01282 1.90632 A15 2.27275 0.00056 0.00000 0.00783 0.00324 2.27598 A16 1.81512 -0.00118 0.00000 -0.06138 -0.06193 1.75319 A17 1.97456 -0.00031 0.00000 0.00917 0.00800 1.98256 A18 1.61519 -0.00325 0.00000 -0.07510 -0.07373 1.54146 A19 1.39357 -0.00110 0.00000 -0.00479 -0.00248 1.39109 A20 1.43322 -0.00109 0.00000 0.01657 0.01849 1.45171 A21 2.10565 -0.00052 0.00000 0.02216 0.01994 2.12559 A22 0.67356 0.00070 0.00000 0.01035 0.01093 0.68449 A23 2.04222 0.00023 0.00000 0.00933 0.00955 2.05177 A24 2.05443 -0.00043 0.00000 0.00732 0.00769 2.06212 A25 2.18277 0.00017 0.00000 -0.01753 -0.01828 2.16449 A26 2.04209 0.00041 0.00000 0.00959 0.00993 2.05203 A27 2.18468 -0.00023 0.00000 -0.01857 -0.01940 2.16528 A28 2.05223 -0.00022 0.00000 0.00847 0.00887 2.06110 A29 1.82622 -0.00136 0.00000 -0.02607 -0.02752 1.79871 A30 0.68305 0.00097 0.00000 0.01213 0.01254 0.69559 A31 2.21045 -0.00018 0.00000 0.00114 -0.00305 2.20740 A32 1.75892 -0.00249 0.00000 -0.05792 -0.05681 1.70210 A33 1.28329 -0.00128 0.00000 0.00012 0.00226 1.28555 A34 1.75621 -0.00211 0.00000 -0.07126 -0.07225 1.68396 A35 1.57522 -0.00031 0.00000 0.01702 0.01889 1.59411 A36 1.95945 -0.00065 0.00000 -0.00051 -0.00337 1.95608 A37 2.01634 0.00220 0.00000 0.01975 0.01849 2.03483 A38 2.08889 0.00017 0.00000 0.01109 0.01242 2.10131 A39 1.97923 -0.00012 0.00000 0.00916 0.00802 1.98726 A40 1.83725 -0.00139 0.00000 -0.00752 -0.00795 1.82930 A41 0.69575 0.00074 0.00000 0.01296 0.01269 0.70843 A42 2.23920 -0.00037 0.00000 -0.00523 -0.00584 2.23336 A43 1.29993 -0.00095 0.00000 -0.03912 -0.03914 1.26079 A44 1.72748 -0.00264 0.00000 -0.01141 -0.01096 1.71652 A45 1.74292 -0.00215 0.00000 -0.00086 -0.00059 1.74233 A46 1.98231 -0.00070 0.00000 -0.02446 -0.02474 1.95758 A47 1.57614 -0.00019 0.00000 -0.02474 -0.02480 1.55134 A48 2.08892 0.00015 0.00000 0.00626 0.00581 2.09473 A49 2.01028 0.00236 0.00000 0.02005 0.01992 2.03019 A50 1.97755 -0.00020 0.00000 0.00780 0.00711 1.98465 D1 -0.02428 -0.00001 0.00000 0.05176 0.05140 0.02713 D2 2.38549 0.00291 0.00000 0.10408 0.10474 2.49023 D3 -1.95315 0.00097 0.00000 0.08996 0.09050 -1.86265 D4 -2.07777 0.00208 0.00000 0.14430 0.14576 -1.93201 D5 -1.51188 0.00129 0.00000 0.08106 0.07991 -1.43197 D6 -2.42286 -0.00284 0.00000 0.00266 0.00153 -2.42134 D7 -0.01310 0.00008 0.00000 0.05498 0.05486 0.04176 D8 1.93145 -0.00186 0.00000 0.04087 0.04062 1.97207 D9 1.80683 -0.00075 0.00000 0.09520 0.09589 1.90272 D10 2.37272 -0.00154 0.00000 0.03196 0.03003 2.40275 D11 1.89238 -0.00091 0.00000 0.04955 0.04845 1.94083 D12 -1.98104 0.00200 0.00000 0.10187 0.10179 -1.87925 D13 -0.03649 0.00006 0.00000 0.08775 0.08755 0.05106 D14 -0.16111 0.00117 0.00000 0.14209 0.14281 -0.01830 D15 0.40478 0.00039 0.00000 0.07885 0.07696 0.48174 D16 1.45180 -0.00101 0.00000 0.03627 0.03546 1.48725 D17 -2.42162 0.00191 0.00000 0.08859 0.08879 -2.33283 D18 -0.47707 -0.00003 0.00000 0.07447 0.07455 -0.40252 D19 -0.60170 0.00108 0.00000 0.12881 0.12982 -0.47188 D20 -0.03581 0.00029 0.00000 0.06557 0.06396 0.02816 D21 1.99389 -0.00220 0.00000 0.06222 0.06138 2.05527 D22 -1.87953 0.00072 0.00000 0.11454 0.11472 -1.76482 D23 0.06502 -0.00122 0.00000 0.10043 0.10048 0.16549 D24 -0.05961 -0.00011 0.00000 0.15476 0.15574 0.09613 D25 0.50628 -0.00090 0.00000 0.09152 0.08989 0.59617 D26 0.78024 0.00132 0.00000 -0.03447 -0.03464 0.74560 D27 -0.71498 -0.00137 0.00000 -0.12022 -0.11978 -0.83476 D28 -0.00750 0.00006 0.00000 0.00595 0.00566 -0.00184 D29 3.03324 -0.00036 0.00000 0.00044 -0.00061 3.03263 D30 -3.05346 0.00046 0.00000 0.01653 0.01742 -3.03605 D31 -0.01273 0.00004 0.00000 0.01103 0.01115 -0.00157 D32 -2.15859 0.00226 0.00000 0.06466 0.06450 -2.09409 D33 -2.31172 0.00340 0.00000 0.11793 0.11982 -2.19189 D34 -1.74577 0.00270 0.00000 0.05726 0.05551 -1.69026 D35 -0.08027 0.00180 0.00000 0.04569 0.04402 -0.03625 D36 2.38339 0.00514 0.00000 0.10874 0.10914 2.49253 D37 0.88677 0.00190 0.00000 0.05409 0.05276 0.93953 D38 0.73364 0.00303 0.00000 0.10736 0.10808 0.84172 D39 1.29959 0.00233 0.00000 0.04669 0.04377 1.34336 D40 2.96509 0.00144 0.00000 0.03512 0.03228 2.99737 D41 -0.85444 0.00477 0.00000 0.09818 0.09740 -0.75704 D42 -0.90099 -0.00187 0.00000 -0.03602 -0.03529 -0.93628 D43 -0.76929 -0.00324 0.00000 -0.02516 -0.02420 -0.79349 D44 -1.31370 -0.00213 0.00000 -0.04990 -0.04894 -1.36265 D45 0.85927 -0.00469 0.00000 -0.07861 -0.07803 0.78124 D46 -2.97234 -0.00138 0.00000 -0.02596 -0.02482 -2.99715 D47 2.13921 -0.00226 0.00000 -0.04151 -0.04154 2.09767 D48 2.27092 -0.00363 0.00000 -0.03065 -0.03045 2.24046 D49 1.72650 -0.00252 0.00000 -0.05539 -0.05519 1.67131 D50 -2.38371 -0.00508 0.00000 -0.08410 -0.08428 -2.46799 D51 0.06787 -0.00178 0.00000 -0.03145 -0.03107 0.03680 Item Value Threshold Converged? Maximum Force 0.007227 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.201070 0.001800 NO RMS Displacement 0.050969 0.001200 NO Predicted change in Energy=-9.408414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.926308 2.025039 -1.513288 2 1 0 2.945622 1.855037 -1.204572 3 1 0 1.618459 1.404766 -2.335998 4 6 0 1.491100 3.342809 -1.479784 5 1 0 2.218216 4.080113 -1.173394 6 1 0 0.829488 3.686855 -2.256803 7 6 0 -0.797705 2.548397 0.157608 8 1 0 -1.844977 2.752625 0.024394 9 6 0 -0.386803 1.231979 0.069519 10 1 0 -1.138226 0.488052 -0.125375 11 6 0 0.063560 3.619144 0.283071 12 1 0 -0.374060 4.603420 0.203646 13 1 0 0.903688 3.568036 0.958921 14 6 0 0.935721 0.830361 0.094722 15 1 0 1.613200 1.252442 0.817414 16 1 0 1.123983 -0.210082 -0.120631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078521 0.000000 3 H 1.075342 1.801174 0.000000 4 C 1.388181 2.098772 2.122577 0.000000 5 H 2.103347 2.341166 2.978059 1.079902 0.000000 6 H 2.125432 2.990112 2.415921 1.076967 1.804714 7 C 3.238216 4.043362 3.655655 2.924170 3.635037 8 H 4.137202 5.026516 4.402677 3.706788 4.439196 9 C 2.912852 3.621679 3.136470 3.222183 4.054975 10 H 3.698648 4.439721 3.650552 4.110647 5.026624 11 C 3.039393 3.692077 3.765727 2.285145 2.641273 12 H 3.858446 4.533980 4.544371 2.811031 2.981608 13 H 3.088432 3.432865 4.005886 2.518543 2.556750 14 C 2.234774 2.603426 2.589300 3.016606 3.716692 15 H 2.475301 2.495374 3.157093 3.108321 3.510710 16 H 2.752996 2.959394 2.785694 3.821663 4.550981 6 7 8 9 10 6 H 0.000000 7 C 3.126215 0.000000 8 H 3.637225 1.075283 0.000000 9 C 3.594100 1.381867 2.107290 0.000000 10 H 4.318243 2.107381 2.377019 1.075197 0.000000 11 C 2.653712 1.379861 2.111938 2.438644 3.378588 12 H 2.888326 2.098741 2.370901 3.374132 4.198626 13 H 3.218774 2.139277 3.015526 2.813106 3.851158 14 C 3.701420 2.441386 3.381172 1.382390 2.113498 15 H 3.998922 2.815547 3.852066 2.135363 3.007239 16 H 4.453771 3.373353 4.196831 2.097182 2.367489 11 12 13 14 15 11 C 0.000000 12 H 1.080102 0.000000 13 H 1.079445 1.809724 0.000000 14 C 2.928045 3.995418 2.871016 0.000000 15 H 2.878920 3.943979 2.425986 1.076761 0.000000 16 H 3.993801 5.051643 3.935498 1.079047 1.805059 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609395 0.638905 0.175035 2 1 0 2.191275 1.062931 -0.627974 3 1 0 1.694550 1.181975 1.099255 4 6 0 1.559072 -0.747463 0.225041 5 1 0 2.126732 -1.275163 -0.526946 6 1 0 1.567575 -1.228962 1.188340 7 6 0 -1.362865 -0.642723 0.270698 8 1 0 -2.059409 -1.112906 0.941510 9 6 0 -1.299932 0.737686 0.278808 10 1 0 -1.952244 1.261662 0.954075 11 6 0 -0.507633 -1.450221 -0.450789 12 1 0 -0.573478 -2.512157 -0.264840 13 1 0 -0.249119 -1.200338 -1.468596 14 6 0 -0.371998 1.474628 -0.433131 15 1 0 -0.156544 1.223857 -1.457878 16 1 0 -0.345581 2.534229 -0.230920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3644892 3.4152359 2.1998301 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 223.5727662466 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) = -231.590322247 A.U. after 12 cycles Convg = 0.8291D-08 -V/T = 2.0027 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 0.000704599 -0.006541274 0.001431156 2 1 -0.004733284 -0.005427802 0.005328546 3 1 -0.004768926 -0.003181990 0.006453317 4 6 -0.002889231 0.007002862 0.002772101 5 1 -0.007980284 0.000367075 0.006414858 6 1 -0.004504200 -0.000947853 0.007751280 7 6 -0.001694539 -0.004811376 0.004244038 8 1 0.001007928 0.000426672 -0.007197163 9 6 -0.003726806 0.001394005 0.004719065 10 1 0.000733270 0.001139530 -0.007443510 11 6 0.008745732 0.003214281 -0.002589203 12 1 0.005203659 -0.001182680 -0.001098971 13 1 0.002003821 -0.002258754 -0.010222664 14 6 0.006578267 0.002720802 -0.001802245 15 1 0.001480873 0.004957707 -0.007954019 16 1 0.003839121 0.003128793 -0.000806585 ------------------------------------------------------------------- Cartesian Forces: Max 0.010222664 RMS 0.004676534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005661332 RMS 0.001906475 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03086 0.00019 0.00103 0.00738 0.00830 Eigenvalues --- 0.01033 0.01223 0.01305 0.01694 0.01978 Eigenvalues --- 0.02031 0.02202 0.02241 0.03017 0.03307 Eigenvalues --- 0.04869 0.06738 0.08595 0.09080 0.10045 Eigenvalues --- 0.10258 0.11078 0.11939 0.12507 0.13048 Eigenvalues --- 0.15371 0.15402 0.17290 0.28320 0.28371 Eigenvalues --- 0.30641 0.31014 0.31893 0.32498 0.32836 Eigenvalues --- 0.33806 0.39691 0.39928 0.41182 0.47665 Eigenvalues --- 0.48949 0.52982 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R12 R8 1 0.35195 0.34792 0.26924 0.26765 0.21317 R15 R7 R14 D50 D36 1 0.21096 0.20400 0.20045 -0.19979 0.19895 RFO step: Lambda0=3.228818171D-04 Lambda=-1.45230206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.04296140 RMS(Int)= 0.00125452 Iteration 2 RMS(Cart)= 0.00108205 RMS(Int)= 0.00058945 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00058945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03811 0.00045 0.00000 -0.00311 -0.00276 2.03535 R2 2.03210 -0.00007 0.00000 -0.00316 -0.00262 2.02948 R3 2.62328 0.00370 0.00000 -0.01039 -0.01018 2.61310 R4 4.22311 -0.00290 0.00000 -0.02252 -0.02311 4.20000 R5 4.67764 -0.00495 0.00000 -0.08055 -0.08107 4.59657 R6 5.20241 -0.00377 0.00000 -0.05381 -0.05375 5.14866 R7 4.91976 -0.00475 0.00000 -0.07576 -0.07576 4.84400 R8 4.89307 -0.00486 0.00000 -0.07695 -0.07698 4.81609 R9 2.04072 -0.00040 0.00000 -0.00485 -0.00469 2.03603 R10 2.03517 -0.00102 0.00000 -0.00516 -0.00489 2.03028 R11 4.31830 -0.00321 0.00000 -0.05141 -0.05175 4.26655 R12 5.31208 -0.00423 0.00000 -0.07800 -0.07788 5.23420 R13 4.75936 -0.00566 0.00000 -0.10986 -0.11013 4.64922 R14 4.99128 -0.00555 0.00000 -0.10414 -0.10399 4.88729 R15 5.01479 -0.00530 0.00000 -0.10688 -0.10675 4.90804 R16 2.03199 -0.00001 0.00000 -0.00086 -0.00086 2.03114 R17 2.61135 -0.00194 0.00000 0.00762 0.00740 2.61875 R18 2.60756 0.00321 0.00000 -0.00793 -0.00804 2.59952 R19 2.03183 0.00005 0.00000 -0.00083 -0.00083 2.03100 R20 2.61234 0.00237 0.00000 -0.01127 -0.01140 2.60094 R21 2.04110 -0.00056 0.00000 -0.00427 -0.00407 2.03703 R22 2.03985 -0.00196 0.00000 -0.00656 -0.00619 2.03366 R23 2.03478 -0.00034 0.00000 -0.00286 -0.00211 2.03267 R24 2.03910 0.00003 0.00000 -0.00316 -0.00278 2.03632 A1 1.98083 -0.00006 0.00000 0.01201 0.01046 1.99129 A2 2.02530 0.00157 0.00000 0.02229 0.02165 2.04696 A3 1.37029 -0.00069 0.00000 -0.01573 -0.01469 1.35560 A4 1.57346 -0.00261 0.00000 -0.05397 -0.05338 1.52008 A5 2.06721 0.00017 0.00000 0.01193 0.01167 2.07888 A6 2.09917 -0.00038 0.00000 -0.01202 -0.01267 2.08650 A7 1.40533 -0.00075 0.00000 -0.01776 -0.01678 1.38855 A8 1.92958 -0.00005 0.00000 -0.00845 -0.00898 1.92060 A9 1.80689 -0.00099 0.00000 -0.03378 -0.03409 1.77281 A10 2.30114 0.00058 0.00000 0.00370 0.00242 2.30356 A11 0.69728 0.00057 0.00000 0.01073 0.01082 0.70810 A12 2.03072 0.00158 0.00000 0.02038 0.01974 2.05045 A13 2.06967 0.00008 0.00000 0.01067 0.01046 2.08013 A14 1.90632 -0.00020 0.00000 -0.00535 -0.00586 1.90046 A15 2.27598 0.00021 0.00000 0.00493 0.00396 2.27994 A16 1.75319 -0.00086 0.00000 -0.02656 -0.02691 1.72628 A17 1.98256 -0.00002 0.00000 0.01345 0.01196 1.99452 A18 1.54146 -0.00246 0.00000 -0.05077 -0.05024 1.49122 A19 1.39109 -0.00053 0.00000 -0.01917 -0.01843 1.37266 A20 1.45171 -0.00049 0.00000 -0.02125 -0.02052 1.43120 A21 2.12559 -0.00063 0.00000 -0.01599 -0.01635 2.10923 A22 0.68449 0.00019 0.00000 0.01273 0.01283 0.69733 A23 2.05177 0.00024 0.00000 0.00980 0.00995 2.06172 A24 2.06212 -0.00039 0.00000 0.00619 0.00638 2.06850 A25 2.16449 0.00008 0.00000 -0.01825 -0.01895 2.14554 A26 2.05203 0.00040 0.00000 0.01102 0.01112 2.06315 A27 2.16528 -0.00035 0.00000 -0.02280 -0.02352 2.14176 A28 2.06110 -0.00011 0.00000 0.00946 0.00970 2.07080 A29 1.79871 -0.00113 0.00000 -0.01641 -0.01677 1.78193 A30 0.69559 0.00053 0.00000 0.01670 0.01677 0.71236 A31 2.20740 -0.00047 0.00000 -0.00232 -0.00313 2.20427 A32 1.70210 -0.00188 0.00000 -0.04057 -0.04013 1.66197 A33 1.28555 -0.00047 0.00000 -0.02125 -0.02071 1.26484 A34 1.68396 -0.00168 0.00000 -0.03637 -0.03684 1.64713 A35 1.59411 -0.00001 0.00000 -0.00787 -0.00715 1.58696 A36 1.95608 -0.00047 0.00000 -0.01605 -0.01664 1.93944 A37 2.03483 0.00181 0.00000 0.02276 0.02192 2.05675 A38 2.10131 -0.00027 0.00000 0.00537 0.00513 2.10644 A39 1.98726 -0.00006 0.00000 0.00974 0.00882 1.99608 A40 1.82930 -0.00095 0.00000 -0.02215 -0.02256 1.80675 A41 0.70843 0.00078 0.00000 0.01328 0.01328 0.72171 A42 2.23336 -0.00006 0.00000 -0.00645 -0.00759 2.22577 A43 1.26079 -0.00068 0.00000 -0.01755 -0.01674 1.24405 A44 1.71652 -0.00219 0.00000 -0.04584 -0.04530 1.67122 A45 1.74233 -0.00167 0.00000 -0.04518 -0.04569 1.69664 A46 1.95758 -0.00031 0.00000 -0.01357 -0.01451 1.94307 A47 1.55134 -0.00027 0.00000 -0.00714 -0.00611 1.54523 A48 2.09473 -0.00025 0.00000 0.00645 0.00613 2.10086 A49 2.03019 0.00178 0.00000 0.02623 0.02515 2.05534 A50 1.98465 0.00007 0.00000 0.01114 0.01006 1.99471 D1 0.02713 -0.00010 0.00000 -0.00491 -0.00487 0.02225 D2 2.49023 0.00234 0.00000 0.06589 0.06660 2.55682 D3 -1.86265 0.00089 0.00000 0.02623 0.02681 -1.83584 D4 -1.93201 0.00184 0.00000 0.04822 0.04900 -1.88301 D5 -1.43197 0.00070 0.00000 0.02667 0.02698 -1.40499 D6 -2.42134 -0.00248 0.00000 -0.07563 -0.07631 -2.49765 D7 0.04176 -0.00004 0.00000 -0.00484 -0.00484 0.03692 D8 1.97207 -0.00148 0.00000 -0.04450 -0.04463 1.92744 D9 1.90272 -0.00054 0.00000 -0.02251 -0.02244 1.88028 D10 2.40275 -0.00168 0.00000 -0.04405 -0.04446 2.35829 D11 1.94083 -0.00093 0.00000 -0.03632 -0.03684 1.90399 D12 -1.87925 0.00151 0.00000 0.03447 0.03463 -1.84462 D13 0.05106 0.00007 0.00000 -0.00518 -0.00516 0.04590 D14 -0.01830 0.00101 0.00000 0.01681 0.01703 -0.00127 D15 0.48174 -0.00013 0.00000 -0.00474 -0.00499 0.47675 D16 1.48725 -0.00105 0.00000 -0.03418 -0.03429 1.45297 D17 -2.33283 0.00139 0.00000 0.03661 0.03718 -2.29565 D18 -0.40252 -0.00005 0.00000 -0.00304 -0.00261 -0.40513 D19 -0.47188 0.00089 0.00000 0.01895 0.01958 -0.45230 D20 0.02816 -0.00025 0.00000 -0.00260 -0.00244 0.02572 D21 2.05527 -0.00194 0.00000 -0.06353 -0.06442 1.99084 D22 -1.76482 0.00050 0.00000 0.00726 0.00704 -1.75777 D23 0.16549 -0.00094 0.00000 -0.03239 -0.03275 0.13274 D24 0.09613 0.00000 0.00000 -0.01040 -0.01055 0.08558 D25 0.59617 -0.00114 0.00000 -0.03195 -0.03257 0.56360 D26 0.74560 0.00119 0.00000 0.05124 0.05129 0.79689 D27 -0.83476 -0.00090 0.00000 -0.04052 -0.04044 -0.87520 D28 -0.00184 0.00006 0.00000 0.00303 0.00318 0.00135 D29 3.03263 -0.00064 0.00000 -0.02224 -0.02269 3.00994 D30 -3.03605 0.00072 0.00000 0.02773 0.02852 -3.00752 D31 -0.00157 0.00002 0.00000 0.00246 0.00265 0.00107 D32 -2.09409 0.00200 0.00000 0.07057 0.07061 -2.02348 D33 -2.19189 0.00289 0.00000 0.09167 0.09207 -2.09983 D34 -1.69026 0.00207 0.00000 0.07373 0.07348 -1.61678 D35 -0.03625 0.00148 0.00000 0.04978 0.04903 0.01278 D36 2.49253 0.00404 0.00000 0.11842 0.11870 2.61123 D37 0.93953 0.00137 0.00000 0.04593 0.04537 0.98490 D38 0.84172 0.00226 0.00000 0.06702 0.06683 0.90855 D39 1.34336 0.00144 0.00000 0.04909 0.04824 1.39160 D40 2.99737 0.00085 0.00000 0.02513 0.02379 3.02116 D41 -0.75704 0.00341 0.00000 0.09378 0.09346 -0.66357 D42 -0.93628 -0.00134 0.00000 -0.04682 -0.04614 -0.98243 D43 -0.79349 -0.00229 0.00000 -0.07398 -0.07383 -0.86732 D44 -1.36265 -0.00159 0.00000 -0.04723 -0.04619 -1.40883 D45 0.78124 -0.00346 0.00000 -0.09715 -0.09674 0.68450 D46 -2.99715 -0.00080 0.00000 -0.02162 -0.01995 -3.01711 D47 2.09767 -0.00201 0.00000 -0.07213 -0.07205 2.02562 D48 2.24046 -0.00296 0.00000 -0.09928 -0.09974 2.14073 D49 1.67131 -0.00226 0.00000 -0.07254 -0.07210 1.59921 D50 -2.46799 -0.00413 0.00000 -0.12246 -0.12265 -2.59064 D51 0.03680 -0.00147 0.00000 -0.04693 -0.04587 -0.00906 Item Value Threshold Converged? Maximum Force 0.005661 0.000450 NO RMS Force 0.001906 0.000300 NO Maximum Displacement 0.171159 0.001800 NO RMS Displacement 0.042966 0.001200 NO Predicted change in Energy=-7.926358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902206 2.022497 -1.508925 2 1 0 2.914045 1.827209 -1.195710 3 1 0 1.555758 1.380814 -2.297335 4 6 0 1.468957 3.335103 -1.470489 5 1 0 2.175583 4.082748 -1.150276 6 1 0 0.768215 3.677325 -2.209500 7 6 0 -0.791464 2.551223 0.131879 8 1 0 -1.825780 2.774451 -0.056855 9 6 0 -0.382055 1.230070 0.046212 10 1 0 -1.115578 0.486238 -0.206307 11 6 0 0.086877 3.597191 0.295479 12 1 0 -0.306996 4.598981 0.238458 13 1 0 0.950636 3.495108 0.929227 14 6 0 0.940156 0.854847 0.119187 15 1 0 1.606788 1.343016 0.807885 16 1 0 1.180226 -0.177825 -0.073479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077061 0.000000 3 H 1.073953 1.804935 0.000000 4 C 1.382792 2.106543 2.123783 0.000000 5 H 2.109027 2.373782 3.000063 1.077418 0.000000 6 H 2.124898 3.009199 2.429383 1.074380 1.807486 7 C 3.198069 4.002185 3.574967 2.879505 3.576710 8 H 4.070850 4.965903 4.289146 3.628771 4.349496 9 C 2.874759 3.572565 3.044677 3.187128 4.013834 10 H 3.628213 4.360617 3.508376 4.048951 4.965652 11 C 3.005154 3.653677 3.713842 2.257759 2.586245 12 H 3.817353 4.484936 4.500744 2.769818 2.891068 13 H 3.003107 3.339493 3.904756 2.460263 2.483978 14 C 2.222543 2.563334 2.548565 2.993053 3.682005 15 H 2.432402 2.440852 3.105870 3.029587 3.415268 16 H 2.724551 2.878488 2.741517 3.791525 4.505852 6 7 8 9 10 6 H 0.000000 7 C 3.030307 0.000000 8 H 3.489681 1.074831 0.000000 9 C 3.521422 1.385785 2.116619 0.000000 10 H 4.212422 2.117448 2.400550 1.074760 0.000000 11 C 2.597222 1.375608 2.111705 2.425962 3.372791 12 H 2.828078 2.106984 2.392243 3.375226 4.215006 13 H 3.149299 2.135789 3.033182 2.772396 3.822562 14 C 3.663158 2.424120 3.371390 1.376357 2.113731 15 H 3.905998 2.769180 3.818285 2.132697 3.028850 16 H 4.426569 3.373045 4.213345 2.106470 2.393603 11 12 13 14 15 11 C 0.000000 12 H 1.077947 0.000000 13 H 1.076168 1.810341 0.000000 14 C 2.877432 3.948183 2.761748 0.000000 15 H 2.766585 3.819440 2.253167 1.075645 0.000000 16 H 3.947440 5.012684 3.814258 1.077573 1.808788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580251 0.652400 0.190877 2 1 0 2.145244 1.105979 -0.606060 3 1 0 1.600935 1.204120 1.112046 4 6 0 1.543185 -0.729195 0.234883 5 1 0 2.098036 -1.265658 -0.516900 6 1 0 1.501203 -1.222006 1.188648 7 6 0 -1.335077 -0.659143 0.282305 8 1 0 -1.981866 -1.150549 0.986184 9 6 0 -1.291808 0.725936 0.291416 10 1 0 -1.905438 1.248731 1.002227 11 6 0 -0.482702 -1.428978 -0.474735 12 1 0 -0.511154 -2.497458 -0.335053 13 1 0 -0.193699 -1.118012 -1.463630 14 6 0 -0.391052 1.446951 -0.459007 15 1 0 -0.142033 1.134554 -1.457711 16 1 0 -0.348014 2.512476 -0.304187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4077278 3.4942233 2.2649700 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 225.2303044903 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) = -231.597972693 A.U. after 12 cycles Convg = 0.8143D-08 -V/T = 2.0024 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 0.001281360 -0.004427402 -0.000588974 2 1 -0.003365981 -0.003557171 0.003733592 3 1 -0.003171868 -0.001863989 0.004703704 4 6 -0.001353754 0.004644014 0.001347980 5 1 -0.005400617 0.000377576 0.004685365 6 1 -0.002991882 -0.000587624 0.005178596 7 6 -0.002021826 -0.001981956 0.003980281 8 1 0.000977429 0.000220402 -0.005075336 9 6 -0.002514240 0.000262071 0.004106726 10 1 0.000789225 0.001056687 -0.005229839 11 6 0.005579386 0.001625806 -0.002403597 12 1 0.003610338 -0.000860460 -0.001067600 13 1 0.000668668 -0.001080141 -0.006246072 14 6 0.005223359 0.001555105 -0.001078214 15 1 0.000172147 0.002151883 -0.005495027 16 1 0.002518255 0.002465199 -0.000551585 ------------------------------------------------------------------- Cartesian Forces: Max 0.006246072 RMS 0.003176309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003681186 RMS 0.001237844 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03042 0.00028 0.00112 0.00787 0.00829 Eigenvalues --- 0.01032 0.01207 0.01435 0.01693 0.02009 Eigenvalues --- 0.02025 0.02191 0.02278 0.02991 0.03267 Eigenvalues --- 0.04802 0.06634 0.08423 0.08750 0.09959 Eigenvalues --- 0.10082 0.10925 0.11846 0.12268 0.12833 Eigenvalues --- 0.15283 0.15340 0.17095 0.28182 0.28259 Eigenvalues --- 0.30360 0.30886 0.31648 0.32343 0.32647 Eigenvalues --- 0.33596 0.39643 0.39910 0.41069 0.47458 Eigenvalues --- 0.48540 0.52985 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R6 R15 1 -0.35419 -0.35402 -0.27309 -0.27156 -0.21941 R8 R7 R14 D50 D36 1 -0.21743 -0.20601 -0.20539 0.19510 -0.19474 RFO step: Lambda0=1.483968640D-04 Lambda=-7.45698599D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.03763948 RMS(Int)= 0.00101614 Iteration 2 RMS(Cart)= 0.00085908 RMS(Int)= 0.00047980 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00047980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03535 0.00021 0.00000 -0.00497 -0.00480 2.03055 R2 2.02948 -0.00036 0.00000 -0.00506 -0.00469 2.02479 R3 2.61310 0.00294 0.00000 -0.01004 -0.00996 2.60314 R4 4.20000 -0.00166 0.00000 -0.01389 -0.01428 4.18572 R5 4.59657 -0.00296 0.00000 -0.06911 -0.06939 4.52718 R6 5.14866 -0.00249 0.00000 -0.05219 -0.05221 5.09645 R7 4.84400 -0.00317 0.00000 -0.07837 -0.07827 4.76573 R8 4.81609 -0.00300 0.00000 -0.07714 -0.07716 4.73893 R9 2.03603 -0.00011 0.00000 -0.00548 -0.00540 2.03062 R10 2.03028 -0.00055 0.00000 -0.00495 -0.00472 2.02556 R11 4.26655 -0.00185 0.00000 -0.04627 -0.04652 4.22002 R12 5.23420 -0.00282 0.00000 -0.08624 -0.08622 5.14798 R13 4.64922 -0.00334 0.00000 -0.09771 -0.09790 4.55132 R14 4.88729 -0.00368 0.00000 -0.11613 -0.11596 4.77133 R15 4.90804 -0.00340 0.00000 -0.11111 -0.11112 4.79692 R16 2.03114 0.00000 0.00000 -0.00081 -0.00081 2.03033 R17 2.61875 -0.00040 0.00000 0.01028 0.01019 2.62895 R18 2.59952 0.00176 0.00000 -0.00924 -0.00927 2.59025 R19 2.03100 -0.00004 0.00000 -0.00066 -0.00066 2.03034 R20 2.60094 0.00202 0.00000 -0.00909 -0.00915 2.59179 R21 2.03703 -0.00047 0.00000 -0.00546 -0.00528 2.03174 R22 2.03366 -0.00133 0.00000 -0.00759 -0.00734 2.02632 R23 2.03267 -0.00107 0.00000 -0.00823 -0.00786 2.02482 R24 2.03632 -0.00023 0.00000 -0.00530 -0.00503 2.03129 A1 1.99129 -0.00004 0.00000 0.01436 0.01264 2.00392 A2 2.04696 0.00108 0.00000 0.02217 0.02123 2.06819 A3 1.35560 -0.00045 0.00000 -0.02338 -0.02265 1.33295 A4 1.52008 -0.00171 0.00000 -0.05197 -0.05141 1.46867 A5 2.07888 0.00001 0.00000 0.01045 0.00978 2.08866 A6 2.08650 -0.00048 0.00000 -0.02265 -0.02301 2.06349 A7 1.38855 -0.00039 0.00000 -0.02355 -0.02274 1.36580 A8 1.92060 -0.00010 0.00000 -0.00853 -0.00881 1.91180 A9 1.77281 -0.00049 0.00000 -0.02517 -0.02530 1.74751 A10 2.30356 0.00021 0.00000 0.00052 -0.00016 2.30340 A11 0.70810 0.00013 0.00000 0.00789 0.00787 0.71597 A12 2.05045 0.00113 0.00000 0.02109 0.02024 2.07069 A13 2.08013 -0.00006 0.00000 0.00913 0.00862 2.08875 A14 1.90046 0.00009 0.00000 0.00096 0.00068 1.90114 A15 2.27994 0.00033 0.00000 0.01109 0.01057 2.29051 A16 1.72628 -0.00032 0.00000 -0.01480 -0.01502 1.71126 A17 1.99452 -0.00006 0.00000 0.01392 0.01224 2.00676 A18 1.49122 -0.00183 0.00000 -0.05553 -0.05493 1.43629 A19 1.37266 -0.00043 0.00000 -0.03018 -0.02959 1.34306 A20 1.43120 -0.00038 0.00000 -0.02889 -0.02818 1.40302 A21 2.10923 -0.00061 0.00000 -0.02519 -0.02530 2.08393 A22 0.69733 0.00008 0.00000 0.01228 0.01238 0.70971 A23 2.06172 0.00019 0.00000 0.00541 0.00507 2.06679 A24 2.06850 -0.00014 0.00000 0.00522 0.00492 2.07342 A25 2.14554 -0.00014 0.00000 -0.01595 -0.01635 2.12919 A26 2.06315 0.00000 0.00000 0.00339 0.00297 2.06612 A27 2.14176 0.00017 0.00000 -0.01216 -0.01263 2.12913 A28 2.07080 -0.00027 0.00000 0.00305 0.00275 2.07355 A29 1.78193 -0.00065 0.00000 -0.01327 -0.01339 1.76854 A30 0.71236 0.00040 0.00000 0.01869 0.01878 0.73114 A31 2.20427 -0.00020 0.00000 0.00027 -0.00018 2.20409 A32 1.66197 -0.00141 0.00000 -0.04373 -0.04330 1.61867 A33 1.26484 -0.00019 0.00000 -0.02117 -0.02082 1.24402 A34 1.64713 -0.00103 0.00000 -0.02952 -0.02988 1.61725 A35 1.58696 -0.00009 0.00000 -0.01770 -0.01700 1.56995 A36 1.93944 -0.00023 0.00000 -0.01358 -0.01391 1.92553 A37 2.05675 0.00125 0.00000 0.02361 0.02268 2.07943 A38 2.10644 -0.00031 0.00000 0.00376 0.00344 2.10988 A39 1.99608 -0.00011 0.00000 0.00613 0.00523 2.00131 A40 1.80675 -0.00079 0.00000 -0.02034 -0.02041 1.78633 A41 0.72171 0.00045 0.00000 0.01380 0.01369 0.73540 A42 2.22577 -0.00028 0.00000 -0.00813 -0.00870 2.21708 A43 1.24405 -0.00026 0.00000 -0.01867 -0.01816 1.22589 A44 1.67122 -0.00137 0.00000 -0.04148 -0.04107 1.63015 A45 1.69664 -0.00114 0.00000 -0.03832 -0.03852 1.65812 A46 1.94307 -0.00014 0.00000 -0.01455 -0.01511 1.92796 A47 1.54523 -0.00016 0.00000 -0.01218 -0.01138 1.53384 A48 2.10086 -0.00023 0.00000 0.00618 0.00565 2.10651 A49 2.05534 0.00126 0.00000 0.02423 0.02321 2.07855 A50 1.99471 -0.00011 0.00000 0.00701 0.00600 2.00071 D1 0.02225 -0.00006 0.00000 -0.00573 -0.00570 0.01655 D2 2.55682 0.00166 0.00000 0.07510 0.07575 2.63257 D3 -1.83584 0.00066 0.00000 0.03274 0.03318 -1.80266 D4 -1.88301 0.00128 0.00000 0.04892 0.04960 -1.83341 D5 -1.40499 0.00049 0.00000 0.03407 0.03436 -1.37063 D6 -2.49765 -0.00181 0.00000 -0.08923 -0.08985 -2.58750 D7 0.03692 -0.00009 0.00000 -0.00840 -0.00840 0.02852 D8 1.92744 -0.00109 0.00000 -0.05076 -0.05097 1.87648 D9 1.88028 -0.00047 0.00000 -0.03458 -0.03455 1.84573 D10 2.35829 -0.00126 0.00000 -0.04943 -0.04979 2.30851 D11 1.90399 -0.00080 0.00000 -0.04426 -0.04473 1.85927 D12 -1.84462 0.00093 0.00000 0.03657 0.03672 -1.80790 D13 0.04590 -0.00007 0.00000 -0.00579 -0.00584 0.04005 D14 -0.00127 0.00055 0.00000 0.01039 0.01057 0.00931 D15 0.47675 -0.00024 0.00000 -0.00446 -0.00467 0.47208 D16 1.45297 -0.00067 0.00000 -0.04163 -0.04191 1.41106 D17 -2.29565 0.00105 0.00000 0.03920 0.03954 -2.25611 D18 -0.40513 0.00005 0.00000 -0.00316 -0.00302 -0.40815 D19 -0.45230 0.00068 0.00000 0.01302 0.01339 -0.43890 D20 0.02572 -0.00012 0.00000 -0.00183 -0.00185 0.02388 D21 1.99084 -0.00138 0.00000 -0.06402 -0.06466 1.92618 D22 -1.75777 0.00035 0.00000 0.01682 0.01679 -1.74099 D23 0.13274 -0.00065 0.00000 -0.02555 -0.02578 0.10697 D24 0.08558 -0.00003 0.00000 -0.00936 -0.00936 0.07622 D25 0.56360 -0.00082 0.00000 -0.02422 -0.02460 0.53900 D26 0.79689 0.00048 0.00000 0.03521 0.03530 0.83219 D27 -0.87520 -0.00049 0.00000 -0.02759 -0.02756 -0.90276 D28 0.00135 0.00005 0.00000 0.00346 0.00354 0.00488 D29 3.00994 -0.00076 0.00000 -0.04688 -0.04716 2.96278 D30 -3.00752 0.00085 0.00000 0.05028 0.05074 -2.95678 D31 0.00107 0.00004 0.00000 -0.00006 0.00004 0.00111 D32 -2.02348 0.00143 0.00000 0.07928 0.07936 -1.94412 D33 -2.09983 0.00202 0.00000 0.09413 0.09439 -2.00543 D34 -1.61678 0.00149 0.00000 0.08416 0.08399 -1.53279 D35 0.01278 0.00098 0.00000 0.05084 0.05019 0.06296 D36 2.61123 0.00263 0.00000 0.12034 0.12057 2.73180 D37 0.98490 0.00065 0.00000 0.03229 0.03199 1.01689 D38 0.90855 0.00125 0.00000 0.04715 0.04702 0.95557 D39 1.39160 0.00072 0.00000 0.03718 0.03662 1.42822 D40 3.02116 0.00020 0.00000 0.00386 0.00281 3.02397 D41 -0.66357 0.00186 0.00000 0.07335 0.07319 -0.59038 D42 -0.98243 -0.00068 0.00000 -0.02941 -0.02906 -1.01149 D43 -0.86732 -0.00121 0.00000 -0.04856 -0.04844 -0.91576 D44 -1.40883 -0.00076 0.00000 -0.03038 -0.02976 -1.43859 D45 0.68450 -0.00190 0.00000 -0.07438 -0.07420 0.61031 D46 -3.01711 -0.00016 0.00000 0.00032 0.00145 -3.01566 D47 2.02562 -0.00148 0.00000 -0.07995 -0.07996 1.94566 D48 2.14073 -0.00201 0.00000 -0.09910 -0.09934 2.04138 D49 1.59921 -0.00156 0.00000 -0.08092 -0.08066 1.51855 D50 -2.59064 -0.00270 0.00000 -0.12492 -0.12510 -2.71574 D51 -0.00906 -0.00095 0.00000 -0.05021 -0.04945 -0.05852 Item Value Threshold Converged? Maximum Force 0.003681 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.148874 0.001800 NO RMS Displacement 0.037605 0.001200 NO Predicted change in Energy=-4.379465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881274 2.019919 -1.506657 2 1 0 2.882064 1.799787 -1.183308 3 1 0 1.495638 1.359504 -2.257116 4 6 0 1.448126 3.326757 -1.460518 5 1 0 2.129715 4.083497 -1.117792 6 1 0 0.709204 3.665902 -2.159018 7 6 0 -0.784356 2.556589 0.117871 8 1 0 -1.801352 2.792795 -0.135636 9 6 0 -0.372776 1.230162 0.036784 10 1 0 -1.086473 0.492503 -0.280789 11 6 0 0.104899 3.582757 0.305020 12 1 0 -0.247443 4.597147 0.251905 13 1 0 0.986227 3.445738 0.900233 14 6 0 0.946857 0.871225 0.140626 15 1 0 1.609079 1.404590 0.792598 16 1 0 1.226890 -0.149879 -0.044754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074520 0.000000 3 H 1.071471 1.808062 0.000000 4 C 1.377524 2.112975 2.122949 0.000000 5 H 2.114543 2.405338 3.019975 1.074560 0.000000 6 H 2.123343 3.025842 2.438765 1.071880 1.810080 7 C 3.167442 3.963389 3.503134 2.840501 3.514274 8 H 4.004843 4.900823 4.174343 3.549582 4.252508 9 C 2.843706 3.522369 2.961364 3.154886 3.966992 10 H 3.555738 4.274672 3.365242 3.981074 4.892819 11 C 2.979957 3.620324 3.666272 2.233141 2.524879 12 H 3.777046 4.436087 4.451499 2.724194 2.791197 13 H 2.937208 3.262591 3.818471 2.408454 2.405562 14 C 2.214988 2.521915 2.507736 2.973982 3.647117 15 H 2.395682 2.383459 3.052156 2.966002 3.331245 16 H 2.696924 2.799483 2.691655 3.760363 4.459593 6 7 8 9 10 6 H 0.000000 7 C 2.940326 0.000000 8 H 3.340550 1.074402 0.000000 9 C 3.453267 1.391179 2.124235 0.000000 10 H 4.101544 2.123831 2.413185 1.074410 0.000000 11 C 2.538421 1.370701 2.109979 2.415538 3.363363 12 H 2.755891 2.114266 2.412573 3.376177 4.223250 13 H 3.079648 2.130173 3.044660 2.738833 3.796379 14 C 3.626991 2.416210 3.364729 1.371514 2.110794 15 H 3.825617 2.740600 3.797337 2.128246 3.041391 16 H 4.392982 3.375873 4.223486 2.114259 2.412470 11 12 13 14 15 11 C 0.000000 12 H 1.075153 0.000000 13 H 1.072283 1.807765 0.000000 14 C 2.843998 3.914235 2.684525 0.000000 15 H 2.691598 3.732485 2.136777 1.071487 0.000000 16 H 3.913281 4.979550 3.725504 1.074912 1.806544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559172 0.657663 0.205910 2 1 0 2.101691 1.136580 -0.588386 3 1 0 1.518476 1.213010 1.121324 4 6 0 1.524532 -0.718969 0.241365 5 1 0 2.053351 -1.267200 -0.516575 6 1 0 1.430651 -1.223406 1.182458 7 6 0 -1.315175 -0.670530 0.287873 8 1 0 -1.906108 -1.172225 1.031809 9 6 0 -1.282430 0.720242 0.295624 10 1 0 -1.845865 1.240151 1.048347 11 6 0 -0.467225 -1.412585 -0.492611 12 1 0 -0.456035 -2.482091 -0.383129 13 1 0 -0.152051 -1.057854 -1.454183 14 6 0 -0.400603 1.430596 -0.478217 15 1 0 -0.119642 1.078673 -1.450480 16 1 0 -0.334092 2.495861 -0.350848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4326881 3.5719721 2.3206557 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 226.7001979415 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) = -231.602201774 A.U. after 12 cycles Convg = 0.6120D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000852387 -0.000865318 -0.001769803 2 1 -0.001171007 -0.002083732 0.002058469 3 1 -0.001602864 -0.001192909 0.002023010 4 6 0.000305197 0.001709539 -0.000521732 5 1 -0.002462199 0.000757505 0.002512732 6 1 -0.001439447 -0.000005399 0.002314969 7 6 -0.001122142 -0.000696806 0.002550821 8 1 0.000484835 -0.000066744 -0.002291484 9 6 -0.001258058 -0.000819049 0.001942078 10 1 0.000302446 0.000579549 -0.002322962 11 6 0.002266548 0.000472953 -0.001240371 12 1 0.001607568 0.000053400 -0.000903824 13 1 0.000162085 -0.000279479 -0.001927667 14 6 0.001306322 0.000770938 -0.000437455 15 1 0.000493551 0.000970698 -0.001490558 16 1 0.001274779 0.000694857 -0.000496223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550821 RMS 0.001401488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001701935 RMS 0.000548049 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03036 0.00025 0.00114 0.00785 0.00828 Eigenvalues --- 0.01031 0.01201 0.01512 0.01691 0.01988 Eigenvalues --- 0.02018 0.02179 0.02368 0.02963 0.03221 Eigenvalues --- 0.04738 0.06544 0.08244 0.08463 0.09866 Eigenvalues --- 0.09921 0.10765 0.11754 0.12033 0.12616 Eigenvalues --- 0.15114 0.15261 0.16890 0.28043 0.28137 Eigenvalues --- 0.30099 0.30745 0.31408 0.32187 0.32476 Eigenvalues --- 0.33364 0.39591 0.39893 0.40957 0.47287 Eigenvalues --- 0.48200 0.52967 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R6 R15 1 -0.35389 -0.35381 -0.27041 -0.26982 -0.21870 R8 R7 R14 D50 D36 1 -0.21719 -0.20368 -0.20273 0.19732 -0.19657 RFO step: Lambda0=2.649247424D-06 Lambda=-1.81034106D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02550001 RMS(Int)= 0.00052656 Iteration 2 RMS(Cart)= 0.00042454 RMS(Int)= 0.00027287 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00027287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03055 0.00047 0.00000 -0.00153 -0.00134 2.02921 R2 2.02479 0.00017 0.00000 -0.00006 0.00024 2.02502 R3 2.60314 0.00170 0.00000 -0.00530 -0.00542 2.59773 R4 4.18572 -0.00032 0.00000 0.01090 0.01057 4.19630 R5 4.52718 -0.00081 0.00000 -0.01452 -0.01471 4.51247 R6 5.09645 -0.00081 0.00000 -0.02221 -0.02237 5.07407 R7 4.76573 -0.00125 0.00000 -0.05031 -0.05027 4.71545 R8 4.73893 -0.00108 0.00000 -0.03133 -0.03140 4.70754 R9 2.03062 0.00039 0.00000 -0.00360 -0.00369 2.02693 R10 2.02556 -0.00012 0.00000 -0.00256 -0.00265 2.02291 R11 4.22002 -0.00059 0.00000 -0.05827 -0.05822 4.16180 R12 5.14798 -0.00115 0.00000 -0.10575 -0.10588 5.04210 R13 4.55132 -0.00100 0.00000 -0.06323 -0.06316 4.48816 R14 4.77133 -0.00152 0.00000 -0.10301 -0.10288 4.66845 R15 4.79692 -0.00131 0.00000 -0.11323 -0.11307 4.68384 R16 2.03033 0.00007 0.00000 -0.00004 -0.00004 2.03029 R17 2.62895 0.00023 0.00000 0.00617 0.00629 2.63524 R18 2.59025 0.00122 0.00000 -0.00036 -0.00034 2.58991 R19 2.03034 0.00009 0.00000 -0.00009 -0.00009 2.03025 R20 2.59179 0.00086 0.00000 -0.00583 -0.00573 2.58606 R21 2.03174 0.00014 0.00000 -0.00235 -0.00223 2.02951 R22 2.02632 -0.00038 0.00000 -0.00536 -0.00554 2.02078 R23 2.02482 0.00016 0.00000 -0.00015 0.00015 2.02496 R24 2.03129 0.00014 0.00000 -0.00110 -0.00082 2.03047 A1 2.00392 -0.00022 0.00000 0.00901 0.00794 2.01186 A2 2.06819 0.00076 0.00000 0.01780 0.01708 2.08527 A3 1.33295 -0.00037 0.00000 -0.01797 -0.01740 1.31556 A4 1.46867 -0.00107 0.00000 -0.04732 -0.04691 1.42176 A5 2.08866 -0.00002 0.00000 0.00640 0.00592 2.09458 A6 2.06349 -0.00028 0.00000 -0.01556 -0.01590 2.04760 A7 1.36580 -0.00031 0.00000 -0.01071 -0.01011 1.35569 A8 1.91180 0.00004 0.00000 -0.00855 -0.00877 1.90303 A9 1.74751 -0.00018 0.00000 -0.02402 -0.02406 1.72345 A10 2.30340 0.00021 0.00000 -0.00234 -0.00293 2.30047 A11 0.71597 0.00017 0.00000 0.00373 0.00375 0.71972 A12 2.07069 0.00084 0.00000 0.01446 0.01418 2.08487 A13 2.08875 0.00001 0.00000 0.00533 0.00504 2.09379 A14 1.90114 -0.00003 0.00000 0.00671 0.00654 1.90768 A15 2.29051 0.00015 0.00000 0.01798 0.01788 2.30840 A16 1.71126 -0.00012 0.00000 0.00734 0.00710 1.71835 A17 2.00676 -0.00034 0.00000 0.00661 0.00570 2.01247 A18 1.43629 -0.00105 0.00000 -0.03002 -0.02978 1.40651 A19 1.34306 -0.00032 0.00000 -0.02964 -0.02956 1.31350 A20 1.40302 -0.00029 0.00000 -0.03864 -0.03834 1.36468 A21 2.08393 -0.00035 0.00000 -0.02806 -0.02782 2.05611 A22 0.70971 0.00009 0.00000 0.01334 0.01346 0.72317 A23 2.06679 -0.00019 0.00000 -0.00109 -0.00142 2.06537 A24 2.07342 -0.00006 0.00000 -0.00027 -0.00062 2.07280 A25 2.12919 0.00016 0.00000 -0.00564 -0.00590 2.12329 A26 2.06612 -0.00002 0.00000 0.00062 0.00027 2.06640 A27 2.12913 -0.00013 0.00000 -0.00991 -0.01002 2.11911 A28 2.07355 0.00007 0.00000 0.00304 0.00276 2.07631 A29 1.76854 -0.00019 0.00000 0.00499 0.00503 1.77357 A30 0.73114 0.00019 0.00000 0.01777 0.01791 0.74905 A31 2.20409 0.00010 0.00000 0.01455 0.01458 2.21867 A32 1.61867 -0.00092 0.00000 -0.03352 -0.03336 1.58531 A33 1.24402 -0.00001 0.00000 -0.01115 -0.01118 1.23284 A34 1.61725 -0.00027 0.00000 0.00163 0.00156 1.61880 A35 1.56995 -0.00027 0.00000 -0.03706 -0.03689 1.53306 A36 1.92553 -0.00003 0.00000 0.00611 0.00616 1.93169 A37 2.07943 0.00067 0.00000 0.01202 0.01198 2.09141 A38 2.10988 -0.00020 0.00000 -0.00021 -0.00037 2.10951 A39 2.00131 -0.00016 0.00000 0.00150 0.00123 2.00254 A40 1.78633 -0.00016 0.00000 -0.01537 -0.01543 1.77091 A41 0.73540 0.00026 0.00000 0.00857 0.00846 0.74386 A42 2.21708 0.00016 0.00000 -0.00614 -0.00674 2.21034 A43 1.22589 -0.00012 0.00000 -0.00170 -0.00126 1.22463 A44 1.63015 -0.00088 0.00000 -0.03619 -0.03597 1.59418 A45 1.65812 -0.00037 0.00000 -0.03287 -0.03294 1.62517 A46 1.92796 -0.00008 0.00000 -0.00382 -0.00427 1.92369 A47 1.53384 -0.00020 0.00000 -0.00667 -0.00613 1.52772 A48 2.10651 -0.00012 0.00000 0.00259 0.00246 2.10898 A49 2.07855 0.00054 0.00000 0.01575 0.01521 2.09376 A50 2.00071 -0.00006 0.00000 0.00343 0.00291 2.00362 D1 0.01655 -0.00002 0.00000 -0.00957 -0.00945 0.00711 D2 2.63257 0.00093 0.00000 0.04716 0.04759 2.68016 D3 -1.80266 0.00040 0.00000 0.01256 0.01291 -1.78975 D4 -1.83341 0.00060 0.00000 0.00714 0.00734 -1.82606 D5 -1.37063 0.00036 0.00000 0.01972 0.02005 -1.35057 D6 -2.58750 -0.00103 0.00000 -0.07942 -0.07970 -2.66720 D7 0.02852 -0.00008 0.00000 -0.02268 -0.02266 0.00586 D8 1.87648 -0.00061 0.00000 -0.05728 -0.05734 1.81914 D9 1.84573 -0.00041 0.00000 -0.06270 -0.06291 1.78282 D10 2.30851 -0.00065 0.00000 -0.05012 -0.05020 2.25831 D11 1.85927 -0.00043 0.00000 -0.04776 -0.04792 1.81135 D12 -1.80790 0.00052 0.00000 0.00897 0.00912 -1.79878 D13 0.04005 -0.00001 0.00000 -0.02563 -0.02556 0.01449 D14 0.00931 0.00019 0.00000 -0.03105 -0.03113 -0.02182 D15 0.47208 -0.00005 0.00000 -0.01847 -0.01842 0.45367 D16 1.41106 -0.00047 0.00000 -0.04106 -0.04112 1.36994 D17 -2.25611 0.00048 0.00000 0.01568 0.01592 -2.24019 D18 -0.40815 -0.00005 0.00000 -0.01892 -0.01876 -0.42692 D19 -0.43890 0.00015 0.00000 -0.02434 -0.02433 -0.46323 D20 0.02388 -0.00008 0.00000 -0.01176 -0.01162 0.01226 D21 1.92618 -0.00070 0.00000 -0.06768 -0.06794 1.85824 D22 -1.74099 0.00026 0.00000 -0.01094 -0.01090 -1.75189 D23 0.10697 -0.00027 0.00000 -0.04555 -0.04558 0.06139 D24 0.07622 -0.00007 0.00000 -0.05097 -0.05115 0.02507 D25 0.53900 -0.00031 0.00000 -0.03838 -0.03843 0.50056 D26 0.83219 0.00021 0.00000 0.03789 0.03781 0.87000 D27 -0.90276 0.00004 0.00000 0.01027 0.01019 -0.89258 D28 0.00488 0.00001 0.00000 0.00157 0.00167 0.00656 D29 2.96278 -0.00047 0.00000 -0.03761 -0.03759 2.92519 D30 -2.95678 0.00053 0.00000 0.04682 0.04700 -2.90978 D31 0.00111 0.00005 0.00000 0.00764 0.00774 0.00885 D32 -1.94412 0.00066 0.00000 0.05437 0.05446 -1.88966 D33 -2.00543 0.00093 0.00000 0.05010 0.04995 -1.95548 D34 -1.53279 0.00074 0.00000 0.06554 0.06560 -1.46719 D35 0.06296 0.00032 0.00000 0.02469 0.02465 0.08762 D36 2.73180 0.00103 0.00000 0.05708 0.05717 2.78897 D37 1.01689 0.00013 0.00000 0.00887 0.00886 1.02575 D38 0.95557 0.00040 0.00000 0.00460 0.00436 0.95993 D39 1.42822 0.00021 0.00000 0.02004 0.02000 1.44822 D40 3.02397 -0.00022 0.00000 -0.02081 -0.02094 3.00303 D41 -0.59038 0.00050 0.00000 0.01158 0.01158 -0.57880 D42 -1.01149 -0.00014 0.00000 -0.01408 -0.01395 -1.02544 D43 -0.91576 -0.00048 0.00000 -0.03427 -0.03432 -0.95008 D44 -1.43859 -0.00023 0.00000 -0.01103 -0.01066 -1.44925 D45 0.61031 -0.00064 0.00000 -0.03816 -0.03805 0.57225 D46 -3.01566 0.00016 0.00000 0.01350 0.01402 -3.00164 D47 1.94566 -0.00063 0.00000 -0.05367 -0.05369 1.89196 D48 2.04138 -0.00097 0.00000 -0.07386 -0.07406 1.96733 D49 1.51855 -0.00071 0.00000 -0.05062 -0.05040 1.46815 D50 -2.71574 -0.00113 0.00000 -0.07775 -0.07779 -2.79353 D51 -0.05852 -0.00032 0.00000 -0.02609 -0.02572 -0.08424 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.111238 0.001800 NO RMS Displacement 0.025514 0.001200 NO Predicted change in Energy=-1.032888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863104 2.020888 -1.513130 2 1 0 2.854985 1.769103 -1.187784 3 1 0 1.436774 1.356283 -2.237604 4 6 0 1.440236 3.327144 -1.445613 5 1 0 2.108844 4.079477 -1.074874 6 1 0 0.681074 3.678582 -2.113506 7 6 0 -0.777542 2.554212 0.112694 8 1 0 -1.781192 2.794746 -0.185852 9 6 0 -0.365822 1.223918 0.038828 10 1 0 -1.065605 0.491644 -0.319411 11 6 0 0.117929 3.575049 0.298034 12 1 0 -0.211269 4.594585 0.223287 13 1 0 0.999609 3.431464 0.885855 14 6 0 0.952673 0.877576 0.158680 15 1 0 1.612850 1.438745 0.789161 16 1 0 1.260926 -0.134422 -0.029318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073812 0.000000 3 H 1.071596 1.812144 0.000000 4 C 1.374657 2.120255 2.124042 0.000000 5 H 2.119020 2.430494 3.036346 1.072608 0.000000 6 H 2.122640 3.037921 2.445312 1.070476 1.810525 7 C 3.146546 3.937372 3.444144 2.818561 3.473899 8 H 3.954924 4.852829 4.078500 3.499721 4.192049 9 C 2.830520 3.489327 2.906718 3.144673 3.939355 10 H 3.512960 4.213906 3.269398 3.948118 4.849783 11 C 2.956581 3.600079 3.618250 2.202330 2.470439 12 H 3.733910 4.401861 4.388465 2.668164 2.708040 13 H 2.913843 3.241272 3.775379 2.375032 2.344095 14 C 2.220584 2.495311 2.491122 2.968477 3.620850 15 H 2.387899 2.358039 3.033003 2.930880 3.270184 16 H 2.685084 2.739795 2.670141 3.744394 4.423697 6 7 8 9 10 6 H 0.000000 7 C 2.889245 0.000000 8 H 3.249580 1.074383 0.000000 9 C 3.428398 1.394508 2.126325 0.000000 10 H 4.052930 2.126942 2.415405 1.074363 0.000000 11 C 2.478584 1.370521 2.109426 2.414336 3.359966 12 H 2.663821 2.120382 2.423113 3.379247 4.225936 13 H 3.026335 2.127349 3.047428 2.730406 3.789501 14 C 3.616937 2.409744 3.356824 1.368483 2.109730 15 H 3.782929 2.723205 3.782712 2.127038 3.049598 16 H 4.383956 3.377021 4.225993 2.120387 2.426697 11 12 13 14 15 11 C 0.000000 12 H 1.073970 0.000000 13 H 1.069350 1.805013 0.000000 14 C 2.827115 3.895522 2.655811 0.000000 15 H 2.653260 3.688760 2.087186 1.071564 0.000000 16 H 3.895353 4.959302 3.690714 1.074478 1.807930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523034 0.709840 0.225996 2 1 0 2.029928 1.238806 -0.559069 3 1 0 1.412892 1.250282 1.144751 4 6 0 1.537414 -0.664717 0.234350 5 1 0 2.060429 -1.191421 -0.539939 6 1 0 1.433134 -1.194909 1.158439 7 6 0 -1.280140 -0.718162 0.287466 8 1 0 -1.814572 -1.241748 1.058530 9 6 0 -1.306476 0.676083 0.293664 10 1 0 -1.854798 1.173283 1.072375 11 6 0 -0.399251 -1.417441 -0.495714 12 1 0 -0.315057 -2.482367 -0.385005 13 1 0 -0.094864 -1.041236 -1.449301 14 6 0 -0.458656 1.409046 -0.491646 15 1 0 -0.144927 1.045349 -1.449533 16 1 0 -0.407722 2.476061 -0.375935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461598 3.6212165 2.3523420 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 227.5404841122 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) = -231.603163407 A.U. after 12 cycles Convg = 0.9668D-08 -V/T = 2.0018 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 0.000118771 -0.000812757 -0.001245444 2 1 -0.000289593 -0.000730761 0.000430815 3 1 0.000158022 0.000151686 0.000747403 4 6 -0.000057988 -0.000087479 -0.001072223 5 1 0.000042590 0.001047556 0.000514843 6 1 -0.000034067 0.000270376 -0.000150440 7 6 -0.000616875 0.000856353 0.000513289 8 1 0.000001098 -0.000149582 -0.000506739 9 6 -0.000194269 0.000408191 0.000680325 10 1 -0.000091043 0.000153002 -0.000203054 11 6 -0.001183552 -0.001127151 -0.000110161 12 1 0.000112670 0.000290129 -0.000036615 13 1 0.000715397 -0.000046991 0.000826629 14 6 0.001453790 0.000036723 -0.000113756 15 1 -0.000332523 -0.000526234 -0.000336286 16 1 0.000197575 0.000266938 0.000061415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453790 RMS 0.000565975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001177048 RMS 0.000251265 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03031 0.00027 0.00204 0.00784 0.00833 Eigenvalues --- 0.01028 0.01198 0.01461 0.01689 0.01989 Eigenvalues --- 0.02014 0.02173 0.02408 0.02947 0.03190 Eigenvalues --- 0.04699 0.06496 0.08212 0.08269 0.09813 Eigenvalues --- 0.09834 0.10667 0.11688 0.11880 0.12457 Eigenvalues --- 0.14965 0.15173 0.16755 0.28007 0.28051 Eigenvalues --- 0.29975 0.30662 0.31249 0.32067 0.32379 Eigenvalues --- 0.33213 0.39553 0.39885 0.40889 0.47198 Eigenvalues --- 0.48046 0.52946 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R12 R8 1 -0.35412 -0.35090 -0.26835 -0.26308 -0.21617 R15 D50 R7 D36 R14 1 -0.21229 0.20175 -0.20067 -0.19988 -0.19661 RFO step: Lambda0=3.597245641D-06 Lambda=-1.97269534D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02902920 RMS(Int)= 0.00092436 Iteration 2 RMS(Cart)= 0.00080312 RMS(Int)= 0.00044633 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00044633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02921 0.00023 0.00000 0.00074 0.00076 2.02997 R2 2.02502 -0.00059 0.00000 -0.00080 -0.00047 2.02455 R3 2.59773 0.00118 0.00000 0.00226 0.00237 2.60010 R4 4.19630 -0.00003 0.00000 -0.09867 -0.09917 4.09713 R5 4.51247 0.00000 0.00000 -0.05688 -0.05727 4.45521 R6 5.07407 -0.00011 0.00000 -0.11174 -0.11147 4.96260 R7 4.71545 -0.00037 0.00000 -0.12546 -0.12520 4.59026 R8 4.70754 -0.00011 0.00000 -0.07189 -0.07192 4.63562 R9 2.02693 0.00074 0.00000 0.00060 0.00072 2.02765 R10 2.02291 0.00014 0.00000 -0.00091 -0.00052 2.02239 R11 4.16180 0.00032 0.00000 0.08038 0.07984 4.24164 R12 5.04210 0.00014 0.00000 0.07525 0.07543 5.11753 R13 4.48816 0.00042 0.00000 0.05797 0.05765 4.54581 R14 4.66845 0.00022 0.00000 0.08305 0.08318 4.75163 R15 4.68384 0.00012 0.00000 0.04878 0.04875 4.73259 R16 2.03029 0.00011 0.00000 0.00020 0.00020 2.03049 R17 2.63524 0.00013 0.00000 -0.00012 -0.00024 2.63500 R18 2.58991 -0.00048 0.00000 -0.00440 -0.00452 2.58539 R19 2.03025 0.00002 0.00000 0.00011 0.00011 2.03036 R20 2.58606 0.00087 0.00000 0.00521 0.00522 2.59128 R21 2.02951 0.00009 0.00000 -0.00168 -0.00155 2.02796 R22 2.02078 0.00081 0.00000 0.00022 0.00065 2.02143 R23 2.02496 -0.00068 0.00000 -0.00049 -0.00002 2.02494 R24 2.03047 -0.00010 0.00000 0.00063 0.00066 2.03113 A1 2.01186 -0.00034 0.00000 0.00140 0.00121 2.01308 A2 2.08527 0.00045 0.00000 -0.00018 -0.00023 2.08504 A3 1.31556 -0.00015 0.00000 -0.00771 -0.00742 1.30813 A4 1.42176 -0.00026 0.00000 -0.03841 -0.03804 1.38372 A5 2.09458 0.00002 0.00000 -0.00151 -0.00115 2.09344 A6 2.04760 -0.00010 0.00000 0.02130 0.02110 2.06870 A7 1.35569 0.00002 0.00000 0.01641 0.01645 1.37214 A8 1.90303 -0.00018 0.00000 0.01070 0.01001 1.91303 A9 1.72345 0.00006 0.00000 -0.01290 -0.01326 1.71020 A10 2.30047 -0.00020 0.00000 0.02351 0.02247 2.32294 A11 0.71972 -0.00018 0.00000 0.01436 0.01465 0.73437 A12 2.08487 0.00041 0.00000 0.00747 0.00742 2.09229 A13 2.09379 0.00003 0.00000 0.00355 0.00382 2.09761 A14 1.90768 0.00007 0.00000 -0.01043 -0.01102 1.89666 A15 2.30840 0.00009 0.00000 -0.01885 -0.01987 2.28853 A16 1.71835 -0.00004 0.00000 0.01330 0.01285 1.73121 A17 2.01247 -0.00034 0.00000 -0.00326 -0.00356 2.00891 A18 1.40651 -0.00041 0.00000 0.02206 0.02239 1.42890 A19 1.31350 -0.00014 0.00000 -0.00594 -0.00564 1.30786 A20 1.36468 -0.00008 0.00000 -0.02197 -0.02184 1.34285 A21 2.05611 0.00003 0.00000 -0.02421 -0.02434 2.03177 A22 0.72317 0.00012 0.00000 -0.01157 -0.01129 0.71188 A23 2.06537 -0.00002 0.00000 -0.00052 -0.00087 2.06450 A24 2.07280 0.00033 0.00000 0.00494 0.00474 2.07754 A25 2.12329 -0.00033 0.00000 -0.00511 -0.00465 2.11864 A26 2.06640 -0.00043 0.00000 -0.00223 -0.00264 2.06375 A27 2.11911 0.00055 0.00000 0.00236 0.00284 2.12196 A28 2.07631 -0.00012 0.00000 -0.00320 -0.00349 2.07282 A29 1.77357 0.00020 0.00000 -0.00866 -0.00905 1.76452 A30 0.74905 0.00006 0.00000 -0.01192 -0.01176 0.73729 A31 2.21867 0.00038 0.00000 -0.01998 -0.02064 2.19802 A32 1.58531 -0.00040 0.00000 0.02016 0.02052 1.60583 A33 1.23284 -0.00001 0.00000 -0.01726 -0.01719 1.21565 A34 1.61880 0.00013 0.00000 0.01367 0.01338 1.63219 A35 1.53306 -0.00008 0.00000 -0.00985 -0.00961 1.52345 A36 1.93169 -0.00006 0.00000 -0.01665 -0.01707 1.91462 A37 2.09141 0.00004 0.00000 0.00891 0.00828 2.09969 A38 2.10951 0.00003 0.00000 -0.00268 -0.00211 2.10740 A39 2.00254 -0.00007 0.00000 -0.00049 -0.00043 2.00211 A40 1.77091 -0.00014 0.00000 0.01027 0.00986 1.78077 A41 0.74386 -0.00011 0.00000 0.01670 0.01700 0.76086 A42 2.21034 -0.00004 0.00000 0.02686 0.02619 2.23653 A43 1.22463 0.00007 0.00000 0.02343 0.02334 1.24796 A44 1.59418 -0.00009 0.00000 -0.03419 -0.03385 1.56034 A45 1.62517 0.00005 0.00000 -0.01349 -0.01380 1.61138 A46 1.92369 -0.00001 0.00000 0.02802 0.02768 1.95137 A47 1.52772 -0.00001 0.00000 -0.00248 -0.00228 1.52544 A48 2.10898 0.00003 0.00000 0.00376 0.00431 2.11329 A49 2.09376 0.00013 0.00000 -0.00618 -0.00686 2.08690 A50 2.00362 -0.00016 0.00000 -0.00299 -0.00287 2.00075 D1 0.00711 0.00000 0.00000 -0.04161 -0.04158 -0.03447 D2 2.68016 0.00014 0.00000 -0.02390 -0.02363 2.65653 D3 -1.78975 0.00003 0.00000 -0.04555 -0.04530 -1.83505 D4 -1.82606 0.00011 0.00000 -0.06912 -0.06833 -1.89439 D5 -1.35057 0.00016 0.00000 -0.04227 -0.04240 -1.39298 D6 -2.66720 -0.00020 0.00000 -0.04130 -0.04151 -2.70871 D7 0.00586 -0.00006 0.00000 -0.02359 -0.02357 -0.01770 D8 1.81914 -0.00017 0.00000 -0.04524 -0.04523 1.77390 D9 1.78282 -0.00008 0.00000 -0.06882 -0.06826 1.71456 D10 2.25831 -0.00004 0.00000 -0.04196 -0.04233 2.21598 D11 1.81135 -0.00022 0.00000 -0.06000 -0.06015 1.75120 D12 -1.79878 -0.00008 0.00000 -0.04229 -0.04220 -1.84098 D13 0.01449 -0.00018 0.00000 -0.06394 -0.06387 -0.04938 D14 -0.02182 -0.00010 0.00000 -0.08752 -0.08689 -0.10872 D15 0.45367 -0.00005 0.00000 -0.06066 -0.06097 0.39270 D16 1.36994 -0.00013 0.00000 -0.05751 -0.05735 1.31258 D17 -2.24019 0.00001 0.00000 -0.03980 -0.03941 -2.27960 D18 -0.42692 -0.00009 0.00000 -0.06145 -0.06108 -0.48799 D19 -0.46323 -0.00001 0.00000 -0.08502 -0.08410 -0.54733 D20 0.01226 0.00003 0.00000 -0.05817 -0.05818 -0.04592 D21 1.85824 -0.00010 0.00000 -0.08284 -0.08364 1.77461 D22 -1.75189 0.00004 0.00000 -0.06513 -0.06569 -1.81758 D23 0.06139 -0.00007 0.00000 -0.08678 -0.08736 -0.02597 D24 0.02507 0.00001 0.00000 -0.11035 -0.11038 -0.08531 D25 0.50056 0.00006 0.00000 -0.08350 -0.08446 0.41610 D26 0.87000 -0.00032 0.00000 0.05588 0.05576 0.92576 D27 -0.89258 -0.00009 0.00000 0.05365 0.05350 -0.83907 D28 0.00656 -0.00006 0.00000 -0.01811 -0.01814 -0.01158 D29 2.92519 -0.00014 0.00000 -0.03438 -0.03493 2.89027 D30 -2.90978 0.00002 0.00000 -0.01528 -0.01482 -2.92460 D31 0.00885 -0.00006 0.00000 -0.03155 -0.03160 -0.02275 D32 -1.88966 0.00010 0.00000 -0.00550 -0.00566 -1.89532 D33 -1.95548 0.00031 0.00000 -0.02805 -0.02740 -1.98289 D34 -1.46719 0.00011 0.00000 -0.00255 -0.00315 -1.47034 D35 0.08762 0.00009 0.00000 -0.00574 -0.00616 0.08146 D36 2.78897 0.00008 0.00000 0.00920 0.00911 2.79809 D37 1.02575 -0.00002 0.00000 -0.00903 -0.00973 1.01603 D38 0.95993 0.00018 0.00000 -0.03158 -0.03146 0.92847 D39 1.44822 -0.00001 0.00000 -0.00608 -0.00721 1.44101 D40 3.00303 -0.00003 0.00000 -0.00927 -0.01022 2.99281 D41 -0.57880 -0.00004 0.00000 0.00566 0.00505 -0.57375 D42 -1.02544 0.00000 0.00000 -0.01050 -0.00978 -1.03522 D43 -0.95008 0.00001 0.00000 -0.03337 -0.03373 -0.98381 D44 -1.44925 0.00008 0.00000 -0.00966 -0.00854 -1.45779 D45 0.57225 0.00011 0.00000 0.01643 0.01713 0.58939 D46 -3.00164 0.00006 0.00000 0.00124 0.00220 -2.99944 D47 1.89196 -0.00012 0.00000 -0.02673 -0.02654 1.86542 D48 1.96733 -0.00011 0.00000 -0.04960 -0.05049 1.91684 D49 1.46815 -0.00004 0.00000 -0.02589 -0.02530 1.44286 D50 -2.79353 -0.00001 0.00000 0.00020 0.00037 -2.79315 D51 -0.08424 -0.00006 0.00000 -0.01499 -0.01456 -0.09880 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.121321 0.001800 NO RMS Displacement 0.028996 0.001200 NO Predicted change in Energy=-1.153567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.838100 1.998317 -1.516459 2 1 0 2.825683 1.708228 -1.209113 3 1 0 1.372573 1.352180 -2.233101 4 6 0 1.467186 3.321168 -1.441468 5 1 0 2.152614 4.047045 -1.048283 6 1 0 0.726193 3.710850 -2.108105 7 6 0 -0.788799 2.551752 0.111219 8 1 0 -1.791209 2.773816 -0.205628 9 6 0 -0.351962 1.229309 0.043224 10 1 0 -1.039399 0.484444 -0.313129 11 6 0 0.088383 3.582623 0.310297 12 1 0 -0.242863 4.599741 0.224271 13 1 0 0.965231 3.446881 0.907758 14 6 0 0.976562 0.905705 0.146261 15 1 0 1.636771 1.471374 0.772655 16 1 0 1.292511 -0.104438 -0.040949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074213 0.000000 3 H 1.071347 1.812967 0.000000 4 C 1.375912 2.121574 2.124276 0.000000 5 H 2.124945 2.439048 3.045416 1.072988 0.000000 6 H 2.125830 3.037523 2.448828 1.070200 1.808571 7 C 3.139463 3.939453 3.406808 2.844698 3.497464 8 H 3.935933 4.843362 4.017614 3.527611 4.229056 9 C 2.796491 3.448933 2.858457 3.144755 3.924783 10 H 3.466961 4.152023 3.202635 3.950078 4.839579 11 C 2.984724 3.648941 3.618411 2.244580 2.514453 12 H 3.758717 4.453247 4.381206 2.708081 2.768244 13 H 2.955853 3.311395 3.797196 2.405541 2.365623 14 C 2.168107 2.429059 2.453065 2.931903 3.560625 15 H 2.357593 2.323147 3.019698 2.890127 3.196245 16 H 2.626095 2.645936 2.633187 3.704961 4.357672 6 7 8 9 10 6 H 0.000000 7 C 2.926449 0.000000 8 H 3.291621 1.074491 0.000000 9 C 3.456687 1.394384 2.125761 0.000000 10 H 4.092548 2.125237 2.412053 1.074420 0.000000 11 C 2.504379 1.368128 2.110264 2.409008 3.355482 12 H 2.677531 2.122519 2.432322 3.377054 4.225983 13 H 3.036816 2.124230 3.048050 2.720303 3.779569 14 C 3.607449 2.413959 3.357711 1.371245 2.110118 15 H 3.760742 2.736440 3.795318 2.132071 3.052023 16 H 4.376102 3.377921 4.221468 2.119023 2.420469 11 12 13 14 15 11 C 0.000000 12 H 1.073151 0.000000 13 H 1.069696 1.804365 0.000000 14 C 2.825183 3.890885 2.652845 0.000000 15 H 2.658693 3.690586 2.090896 1.071554 0.000000 16 H 3.894575 4.955503 3.690396 1.074830 1.806557 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558575 0.587358 0.242702 2 1 0 2.109943 1.101264 -0.522692 3 1 0 1.466218 1.112200 1.172109 4 6 0 1.489107 -0.786611 0.219985 5 1 0 1.957244 -1.332406 -0.576419 6 1 0 1.359237 -1.333935 1.130424 7 6 0 -1.348197 -0.597439 0.298871 8 1 0 -1.919741 -1.048722 1.088941 9 6 0 -1.230195 0.791802 0.279090 10 1 0 -1.724810 1.355105 1.048781 11 6 0 -0.554807 -1.391195 -0.483599 12 1 0 -0.562834 -2.456878 -0.357465 13 1 0 -0.225836 -1.057137 -1.445072 14 6 0 -0.297751 1.422194 -0.504151 15 1 0 -0.015318 1.023096 -1.457661 16 1 0 -0.144494 2.480766 -0.398340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4504351 3.6310154 2.3582478 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 227.6890348888 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) = -231.602979217 A.U. after 14 cycles Convg = 0.2550D-08 -V/T = 2.0018 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 0.000576982 0.000272847 -0.000373680 2 1 -0.000129813 -0.000232414 -0.000740858 3 1 0.001114325 0.000733293 -0.000692466 4 6 -0.001459005 0.000429869 0.000571228 5 1 0.000452490 0.000198145 0.000358785 6 1 -0.000747970 -0.000119635 0.000133052 7 6 0.000195670 -0.000915351 -0.000063616 8 1 -0.000048988 -0.000040040 0.000190075 9 6 -0.001105807 -0.000073962 0.000211493 10 1 -0.000009420 -0.000017885 -0.000126819 11 6 0.001715596 0.000258224 -0.001729842 12 1 -0.000477235 0.000569550 -0.000111315 13 1 0.000939431 -0.000022666 0.000195407 14 6 -0.000203464 -0.000615499 0.001120489 15 1 -0.001003879 -0.000631583 0.000531779 16 1 0.000191089 0.000207107 0.000526287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729842 RMS 0.000652705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000966567 RMS 0.000290123 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03031 -0.00017 0.00475 0.00784 0.00876 Eigenvalues --- 0.01030 0.01207 0.01462 0.01691 0.01998 Eigenvalues --- 0.02017 0.02207 0.02408 0.02949 0.03189 Eigenvalues --- 0.04691 0.06489 0.08205 0.08302 0.09820 Eigenvalues --- 0.09843 0.10683 0.11679 0.11835 0.12444 Eigenvalues --- 0.14927 0.15154 0.16738 0.27988 0.28072 Eigenvalues --- 0.29956 0.30729 0.31226 0.32053 0.32379 Eigenvalues --- 0.33210 0.39554 0.39886 0.40896 0.47182 Eigenvalues --- 0.48054 0.52938 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R12 R8 1 -0.35787 -0.34754 -0.27102 -0.26089 -0.21703 R15 R7 D50 D36 R14 1 -0.21188 -0.20382 0.20199 -0.19944 -0.19427 RFO step: Lambda0=1.675774739D-06 Lambda=-4.43551429D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.03608374 RMS(Int)= 0.00149026 Iteration 2 RMS(Cart)= 0.00135811 RMS(Int)= 0.00068236 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00068236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 -0.00038 0.00000 0.00401 0.00460 2.03457 R2 2.02455 -0.00051 0.00000 0.00251 0.00247 2.02702 R3 2.60010 0.00045 0.00000 0.00253 0.00162 2.60172 R4 4.09713 0.00072 0.00000 0.07417 0.07326 4.17039 R5 4.45521 0.00060 0.00000 0.08792 0.08788 4.54309 R6 4.96260 0.00035 0.00000 0.08831 0.08784 5.05044 R7 4.59026 0.00044 0.00000 0.05314 0.05286 4.64312 R8 4.63562 0.00051 0.00000 0.12318 0.12376 4.75938 R9 2.02765 0.00061 0.00000 0.00250 0.00295 2.03060 R10 2.02239 0.00037 0.00000 -0.00016 -0.00026 2.02213 R11 4.24164 -0.00076 0.00000 -0.06912 -0.06994 4.17170 R12 5.11753 -0.00011 0.00000 -0.07217 -0.07260 5.04493 R13 4.54581 -0.00032 0.00000 -0.05038 -0.05034 4.49547 R14 4.75163 -0.00033 0.00000 -0.03563 -0.03586 4.71577 R15 4.73259 -0.00028 0.00000 -0.08290 -0.08208 4.65051 R16 2.03049 -0.00002 0.00000 -0.00002 -0.00002 2.03047 R17 2.63500 -0.00032 0.00000 -0.00081 0.00012 2.63512 R18 2.58539 0.00097 0.00000 0.00806 0.00859 2.59397 R19 2.03036 0.00006 0.00000 0.00033 0.00033 2.03069 R20 2.59128 0.00036 0.00000 -0.00053 -0.00009 2.59119 R21 2.02796 0.00073 0.00000 0.00273 0.00339 2.03136 R22 2.02143 0.00052 0.00000 0.00133 0.00141 2.02284 R23 2.02494 -0.00042 0.00000 0.00619 0.00617 2.03112 R24 2.03113 -0.00039 0.00000 0.00296 0.00380 2.03493 A1 2.01308 -0.00034 0.00000 -0.00671 -0.00724 2.00583 A2 2.08504 0.00028 0.00000 0.00635 0.00667 2.09171 A3 1.30813 0.00032 0.00000 0.02631 0.02697 1.33510 A4 1.38372 -0.00022 0.00000 -0.03169 -0.03125 1.35247 A5 2.09344 -0.00002 0.00000 -0.00027 0.00020 2.09364 A6 2.06870 -0.00008 0.00000 0.02981 0.02946 2.09815 A7 1.37214 0.00024 0.00000 0.05755 0.05849 1.43063 A8 1.91303 0.00007 0.00000 -0.02109 -0.02255 1.89048 A9 1.71020 0.00002 0.00000 -0.04712 -0.04784 1.66235 A10 2.32294 -0.00003 0.00000 -0.02756 -0.03031 2.29263 A11 0.73437 -0.00026 0.00000 -0.01332 -0.01310 0.72127 A12 2.09229 -0.00012 0.00000 -0.00453 -0.00413 2.08817 A13 2.09761 -0.00014 0.00000 -0.00234 -0.00212 2.09549 A14 1.89666 -0.00010 0.00000 0.01508 0.01350 1.91016 A15 2.28853 0.00003 0.00000 0.01793 0.01521 2.30374 A16 1.73121 -0.00008 0.00000 0.04065 0.04004 1.77125 A17 2.00891 0.00024 0.00000 -0.00121 -0.00177 2.00713 A18 1.42890 0.00015 0.00000 0.03440 0.03488 1.46379 A19 1.30786 -0.00018 0.00000 -0.01423 -0.01374 1.29412 A20 1.34285 -0.00003 0.00000 -0.03632 -0.03553 1.30732 A21 2.03177 0.00028 0.00000 -0.01409 -0.01450 2.01727 A22 0.71188 0.00029 0.00000 0.01079 0.01092 0.72280 A23 2.06450 -0.00024 0.00000 0.00077 0.00110 2.06561 A24 2.07754 -0.00025 0.00000 0.00043 0.00078 2.07832 A25 2.11864 0.00051 0.00000 0.00065 -0.00012 2.11852 A26 2.06375 0.00023 0.00000 0.00284 0.00320 2.06696 A27 2.12196 -0.00055 0.00000 -0.00593 -0.00681 2.11515 A28 2.07282 0.00031 0.00000 0.00437 0.00480 2.07762 A29 1.76452 0.00008 0.00000 0.02567 0.02527 1.78980 A30 0.73729 0.00030 0.00000 0.00975 0.00970 0.74699 A31 2.19802 0.00023 0.00000 0.02344 0.02177 2.21979 A32 1.60583 0.00018 0.00000 0.01805 0.01831 1.62414 A33 1.21565 -0.00013 0.00000 -0.02035 -0.01968 1.19597 A34 1.63219 0.00004 0.00000 0.04940 0.04984 1.68203 A35 1.52345 -0.00006 0.00000 -0.03371 -0.03356 1.48989 A36 1.91462 0.00019 0.00000 0.00588 0.00493 1.91955 A37 2.09969 -0.00026 0.00000 -0.00677 -0.00606 2.09363 A38 2.10740 0.00005 0.00000 -0.00329 -0.00356 2.10384 A39 2.00211 0.00012 0.00000 -0.00063 -0.00142 2.00069 A40 1.78077 0.00007 0.00000 -0.02410 -0.02464 1.75613 A41 0.76086 -0.00034 0.00000 -0.01589 -0.01577 0.74509 A42 2.23653 -0.00005 0.00000 -0.02479 -0.02686 2.20967 A43 1.24796 0.00037 0.00000 0.04145 0.04232 1.29028 A44 1.56034 -0.00024 0.00000 -0.01642 -0.01624 1.54410 A45 1.61138 0.00010 0.00000 -0.04585 -0.04551 1.56587 A46 1.95137 -0.00008 0.00000 0.00419 0.00327 1.95464 A47 1.52544 0.00020 0.00000 0.04331 0.04343 1.56887 A48 2.11329 -0.00023 0.00000 -0.00061 -0.00077 2.11252 A49 2.08690 0.00028 0.00000 0.00467 0.00591 2.09281 A50 2.00075 -0.00011 0.00000 -0.00257 -0.00356 1.99720 D1 -0.03447 -0.00003 0.00000 -0.03921 -0.03922 -0.07370 D2 2.65653 0.00000 0.00000 -0.05990 -0.05939 2.59714 D3 -1.83505 0.00003 0.00000 -0.06492 -0.06437 -1.89942 D4 -1.89439 -0.00016 0.00000 -0.10411 -0.10442 -1.99881 D5 -1.39298 0.00022 0.00000 -0.04507 -0.04496 -1.43794 D6 -2.70871 0.00024 0.00000 -0.03595 -0.03644 -2.74515 D7 -0.01770 0.00027 0.00000 -0.05664 -0.05661 -0.07431 D8 1.77390 0.00031 0.00000 -0.06166 -0.06159 1.71231 D9 1.71456 0.00011 0.00000 -0.10085 -0.10164 1.61292 D10 2.21598 0.00049 0.00000 -0.04181 -0.04218 2.17380 D11 1.75120 0.00013 0.00000 -0.06041 -0.06103 1.69017 D12 -1.84098 0.00016 0.00000 -0.08110 -0.08119 -1.92218 D13 -0.04938 0.00020 0.00000 -0.08612 -0.08618 -0.13556 D14 -0.10872 0.00000 0.00000 -0.12531 -0.12623 -0.23495 D15 0.39270 0.00038 0.00000 -0.06627 -0.06677 0.32593 D16 1.31258 0.00034 0.00000 -0.03469 -0.03492 1.27767 D17 -2.27960 0.00037 0.00000 -0.05537 -0.05508 -2.33468 D18 -0.48799 0.00041 0.00000 -0.06039 -0.06007 -0.54806 D19 -0.54733 0.00022 0.00000 -0.09959 -0.10012 -0.64745 D20 -0.04592 0.00059 0.00000 -0.04055 -0.04066 -0.08658 D21 1.77461 -0.00010 0.00000 -0.10491 -0.10423 1.67037 D22 -1.81758 -0.00008 0.00000 -0.12560 -0.12440 -1.94198 D23 -0.02597 -0.00004 0.00000 -0.13062 -0.12939 -0.15536 D24 -0.08531 -0.00023 0.00000 -0.16981 -0.16943 -0.25474 D25 0.41610 0.00015 0.00000 -0.11077 -0.10997 0.30613 D26 0.92576 0.00010 0.00000 0.07992 0.08016 1.00591 D27 -0.83907 0.00013 0.00000 0.07449 0.07487 -0.76420 D28 -0.01158 0.00024 0.00000 0.00570 0.00576 -0.00583 D29 2.89027 0.00020 0.00000 0.01241 0.01225 2.90252 D30 -2.92460 0.00022 0.00000 -0.00358 -0.00335 -2.92795 D31 -0.02275 0.00018 0.00000 0.00312 0.00314 -0.01961 D32 -1.89532 0.00004 0.00000 -0.01003 -0.00982 -1.90515 D33 -1.98289 -0.00014 0.00000 -0.04862 -0.04906 -2.03194 D34 -1.47034 0.00015 0.00000 0.00829 0.00827 -1.46207 D35 0.08146 0.00010 0.00000 -0.00232 -0.00223 0.07923 D36 2.79809 -0.00012 0.00000 -0.03169 -0.03156 2.76652 D37 1.01603 0.00007 0.00000 -0.00063 -0.00061 1.01542 D38 0.92847 -0.00012 0.00000 -0.03922 -0.03984 0.88862 D39 1.44101 0.00018 0.00000 0.01768 0.01748 1.45849 D40 2.99281 0.00013 0.00000 0.00708 0.00698 2.99979 D41 -0.57375 -0.00010 0.00000 -0.02229 -0.02235 -0.59610 D42 -1.03522 0.00011 0.00000 -0.00409 -0.00405 -1.03927 D43 -0.98381 -0.00013 0.00000 -0.04952 -0.04867 -1.03247 D44 -1.45779 0.00029 0.00000 0.02054 0.02079 -1.43700 D45 0.58939 0.00018 0.00000 -0.00663 -0.00655 0.58284 D46 -2.99944 -0.00001 0.00000 -0.00340 -0.00330 -3.00274 D47 1.86542 0.00007 0.00000 0.00244 0.00225 1.86768 D48 1.91684 -0.00018 0.00000 -0.04300 -0.04237 1.87447 D49 1.44286 0.00024 0.00000 0.02707 0.02709 1.46994 D50 -2.79315 0.00013 0.00000 -0.00011 -0.00025 -2.79340 D51 -0.09880 -0.00006 0.00000 0.00312 0.00300 -0.09579 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.146444 0.001800 NO RMS Displacement 0.036276 0.001200 NO Predicted change in Energy=-2.440340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.813850 2.004024 -1.547701 2 1 0 2.803055 1.668646 -1.286607 3 1 0 1.307179 1.396719 -2.272306 4 6 0 1.483563 3.333844 -1.413597 5 1 0 2.193476 4.017168 -0.984943 6 1 0 0.771161 3.778733 -2.076614 7 6 0 -0.788983 2.536583 0.094434 8 1 0 -1.792854 2.749295 -0.224166 9 6 0 -0.347915 1.214317 0.055061 10 1 0 -1.029842 0.457546 -0.287027 11 6 0 0.087075 3.577152 0.278730 12 1 0 -0.254562 4.591126 0.175511 13 1 0 0.949695 3.458205 0.901287 14 6 0 0.982559 0.905649 0.176487 15 1 0 1.634115 1.495560 0.795130 16 1 0 1.316003 -0.105572 0.015769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076649 0.000000 3 H 1.072655 1.811958 0.000000 4 C 1.376769 2.128396 2.126251 0.000000 5 H 2.124514 2.445024 3.051160 1.074547 0.000000 6 H 2.125216 3.034002 2.449409 1.070063 1.808750 7 C 3.123294 3.945038 3.360750 2.841523 3.500321 8 H 3.913501 4.839314 3.954054 3.534312 4.251719 9 C 2.804587 3.454721 2.861685 3.162856 3.923805 10 H 3.473827 4.142103 3.207030 3.982393 4.852604 11 C 2.965187 3.670044 3.570816 2.207567 2.495477 12 H 3.733749 4.475232 4.316837 2.669664 2.769291 13 H 2.976399 3.379992 3.801212 2.378901 2.327508 14 C 2.206874 2.457033 2.518554 2.945421 3.535079 15 H 2.404100 2.393744 3.086392 2.877574 3.136885 16 H 2.672580 2.656192 2.737196 3.728371 4.332247 6 7 8 9 10 6 H 0.000000 7 C 2.947955 0.000000 8 H 3.326482 1.074481 0.000000 9 C 3.517470 1.394445 2.126493 0.000000 10 H 4.180493 2.127421 2.416248 1.074594 0.000000 11 C 2.460946 1.372671 2.114801 2.412930 3.361477 12 H 2.604641 2.124459 2.432782 3.380245 4.231015 13 H 3.000418 2.126829 3.048078 2.726706 3.786108 14 C 3.657289 2.409365 3.355961 1.371197 2.113149 15 H 3.768883 2.728756 3.788791 2.134301 3.056993 16 H 4.445531 3.379074 4.227627 2.124212 2.431415 11 12 13 14 15 11 C 0.000000 12 H 1.074947 0.000000 13 H 1.070439 1.805684 0.000000 14 C 2.819446 3.887571 2.653669 0.000000 15 H 2.644434 3.678798 2.081268 1.074820 0.000000 16 H 3.891256 4.954913 3.690371 1.076840 1.808928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501451 0.707511 0.284563 2 1 0 2.019232 1.320201 -0.433551 3 1 0 1.347850 1.165468 1.242305 4 6 0 1.553196 -0.664214 0.178801 5 1 0 2.053520 -1.114168 -0.658977 6 1 0 1.508701 -1.271737 1.058557 7 6 0 -1.285076 -0.703034 0.309008 8 1 0 -1.816779 -1.200780 1.098977 9 6 0 -1.303069 0.690868 0.274512 10 1 0 -1.852136 1.214377 1.035575 11 6 0 -0.415037 -1.426132 -0.468416 12 1 0 -0.328058 -2.488647 -0.330546 13 1 0 -0.137970 -1.078448 -1.442167 14 6 0 -0.435141 1.392735 -0.521896 15 1 0 -0.114636 1.002494 -1.470698 16 1 0 -0.377671 2.464833 -0.438905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493772 3.6223096 2.3592730 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 227.5160363069 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) = -231.602766378 A.U. after 14 cycles Convg = 0.2816D-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 0.002647240 -0.002368459 0.002435154 2 1 -0.002129229 0.000624847 0.000329589 3 1 0.000525828 0.000838388 0.000809405 4 6 -0.001449993 0.000944387 0.000052829 5 1 0.000157742 -0.000392270 -0.000805568 6 1 -0.000864135 -0.000066153 -0.000176744 7 6 0.000507468 -0.000068847 0.001135146 8 1 0.000227040 0.000115290 -0.000401451 9 6 -0.000538360 0.002332840 0.000135922 10 1 0.000269005 0.000126333 -0.000088179 11 6 -0.000386598 -0.000748938 -0.000830837 12 1 0.000080956 -0.000543414 0.000146640 13 1 0.000384394 0.000056883 0.000150149 14 6 0.003165559 -0.001087469 -0.001093941 15 1 -0.001851646 -0.001322678 -0.002135573 16 1 -0.000745270 0.001559262 0.000337459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003165559 RMS 0.001159940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002246517 RMS 0.000422050 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03028 0.00119 0.00533 0.00803 0.00883 Eigenvalues --- 0.01036 0.01248 0.01464 0.01691 0.01998 Eigenvalues --- 0.02020 0.02233 0.02411 0.02953 0.03196 Eigenvalues --- 0.04673 0.06469 0.07992 0.08501 0.09785 Eigenvalues --- 0.09889 0.10695 0.11656 0.11756 0.12545 Eigenvalues --- 0.14948 0.15178 0.16767 0.27899 0.28156 Eigenvalues --- 0.29886 0.30806 0.31212 0.32101 0.32360 Eigenvalues --- 0.33285 0.39552 0.39888 0.40895 0.47218 Eigenvalues --- 0.48061 0.52921 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R6 R15 1 -0.35405 -0.35052 -0.26666 -0.26390 -0.21882 R8 D36 D50 R7 R14 1 -0.20611 -0.20207 0.20185 -0.19955 -0.19674 RFO step: Lambda0=2.942047509D-05 Lambda=-6.82200256D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03586613 RMS(Int)= 0.00139262 Iteration 2 RMS(Cart)= 0.00108079 RMS(Int)= 0.00070113 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00070113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03457 -0.00142 0.00000 -0.00603 -0.00533 2.02924 R2 2.02702 -0.00097 0.00000 -0.00431 -0.00381 2.02322 R3 2.60172 0.00062 0.00000 0.00006 -0.00039 2.60133 R4 4.17039 -0.00039 0.00000 0.00180 0.00077 4.17116 R5 4.54309 -0.00081 0.00000 -0.02872 -0.02897 4.51412 R6 5.05044 -0.00064 0.00000 -0.00293 -0.00321 5.04724 R7 4.64312 -0.00093 0.00000 0.02002 0.01979 4.66291 R8 4.75938 -0.00047 0.00000 -0.04864 -0.04832 4.71105 R9 2.03060 -0.00043 0.00000 -0.00196 -0.00141 2.02919 R10 2.02213 0.00054 0.00000 0.00086 0.00124 2.02336 R11 4.17170 -0.00016 0.00000 0.00645 0.00556 4.17725 R12 5.04493 -0.00019 0.00000 0.00590 0.00565 5.05059 R13 4.49547 -0.00010 0.00000 0.00549 0.00530 4.50077 R14 4.71577 -0.00006 0.00000 -0.02451 -0.02472 4.69105 R15 4.65051 0.00012 0.00000 0.02857 0.02907 4.67958 R16 2.03047 -0.00007 0.00000 -0.00009 -0.00009 2.03039 R17 2.63512 -0.00104 0.00000 -0.00153 -0.00108 2.63404 R18 2.59397 -0.00143 0.00000 -0.00579 -0.00555 2.58842 R19 2.03069 -0.00023 0.00000 -0.00018 -0.00018 2.03051 R20 2.59119 0.00057 0.00000 -0.00178 -0.00155 2.58964 R21 2.03136 -0.00037 0.00000 -0.00263 -0.00193 2.02943 R22 2.02284 0.00019 0.00000 -0.00064 -0.00007 2.02277 R23 2.03112 -0.00225 0.00000 -0.00863 -0.00802 2.02310 R24 2.03493 -0.00119 0.00000 -0.00598 -0.00523 2.02971 A1 2.00583 0.00022 0.00000 0.00484 0.00438 2.01021 A2 2.09171 0.00002 0.00000 -0.00326 -0.00318 2.08853 A3 1.33510 0.00006 0.00000 -0.02068 -0.01990 1.31520 A4 1.35247 0.00029 0.00000 0.03767 0.03825 1.39072 A5 2.09364 -0.00031 0.00000 -0.00026 0.00038 2.09402 A6 2.09815 -0.00027 0.00000 -0.03100 -0.03160 2.06655 A7 1.43063 0.00023 0.00000 -0.05013 -0.04926 1.38137 A8 1.89048 -0.00003 0.00000 0.01279 0.01126 1.90174 A9 1.66235 0.00040 0.00000 0.04294 0.04225 1.70461 A10 2.29263 -0.00024 0.00000 0.01340 0.01035 2.30297 A11 0.72127 -0.00057 0.00000 -0.00028 -0.00013 0.72114 A12 2.08817 -0.00018 0.00000 -0.00042 -0.00016 2.08800 A13 2.09549 -0.00009 0.00000 -0.00129 -0.00087 2.09462 A14 1.91016 -0.00003 0.00000 -0.00054 -0.00204 1.90812 A15 2.30374 -0.00011 0.00000 0.00530 0.00256 2.30630 A16 1.77125 -0.00003 0.00000 -0.03196 -0.03251 1.73874 A17 2.00713 0.00023 0.00000 0.00408 0.00364 2.01077 A18 1.46379 0.00026 0.00000 -0.03907 -0.03837 1.42541 A19 1.29412 0.00005 0.00000 0.00781 0.00833 1.30245 A20 1.30732 0.00006 0.00000 0.03342 0.03406 1.34138 A21 2.01727 0.00008 0.00000 0.02301 0.02247 2.03974 A22 0.72280 0.00001 0.00000 -0.00121 -0.00100 0.72179 A23 2.06561 0.00009 0.00000 -0.00138 -0.00139 2.06421 A24 2.07832 -0.00022 0.00000 -0.00264 -0.00251 2.07581 A25 2.11852 0.00008 0.00000 0.00212 0.00185 2.12037 A26 2.06696 -0.00023 0.00000 -0.00365 -0.00364 2.06332 A27 2.11515 0.00067 0.00000 0.00702 0.00671 2.12186 A28 2.07762 -0.00043 0.00000 -0.00387 -0.00371 2.07391 A29 1.78980 0.00009 0.00000 -0.01112 -0.01167 1.77813 A30 0.74699 0.00007 0.00000 0.00067 0.00063 0.74762 A31 2.21979 -0.00001 0.00000 -0.00002 -0.00177 2.21802 A32 1.62414 0.00023 0.00000 -0.02594 -0.02540 1.59874 A33 1.19597 -0.00001 0.00000 0.02098 0.02154 1.21751 A34 1.68203 -0.00004 0.00000 -0.04077 -0.04047 1.64156 A35 1.48989 0.00002 0.00000 0.02470 0.02494 1.51483 A36 1.91955 0.00010 0.00000 0.00806 0.00692 1.92647 A37 2.09363 -0.00026 0.00000 -0.00012 -0.00024 2.09339 A38 2.10384 0.00014 0.00000 0.00371 0.00418 2.10803 A39 2.00069 0.00006 0.00000 0.00133 0.00104 2.00173 A40 1.75613 -0.00038 0.00000 0.01290 0.01216 1.76829 A41 0.74509 -0.00029 0.00000 0.00206 0.00203 0.74712 A42 2.20967 -0.00063 0.00000 0.00879 0.00637 2.21603 A43 1.29028 0.00015 0.00000 -0.04236 -0.04158 1.24871 A44 1.54410 0.00055 0.00000 0.02946 0.02993 1.57403 A45 1.56587 -0.00008 0.00000 0.03987 0.04007 1.60593 A46 1.95464 0.00004 0.00000 -0.01379 -0.01498 1.93966 A47 1.56887 0.00027 0.00000 -0.02937 -0.02900 1.53987 A48 2.11252 -0.00029 0.00000 -0.00235 -0.00176 2.11076 A49 2.09281 0.00032 0.00000 -0.00034 -0.00022 2.09260 A50 1.99720 -0.00009 0.00000 0.00303 0.00251 1.99970 D1 -0.07370 0.00012 0.00000 0.04958 0.04960 -0.02410 D2 2.59714 0.00008 0.00000 0.05633 0.05684 2.65398 D3 -1.89942 0.00003 0.00000 0.07082 0.07135 -1.82808 D4 -1.99881 0.00000 0.00000 0.10922 0.10973 -1.88908 D5 -1.43794 0.00009 0.00000 0.05783 0.05763 -1.38031 D6 -2.74515 0.00021 0.00000 0.04514 0.04465 -2.70050 D7 -0.07431 0.00017 0.00000 0.05189 0.05189 -0.02242 D8 1.71231 0.00012 0.00000 0.06637 0.06640 1.77870 D9 1.61292 0.00010 0.00000 0.10478 0.10478 1.71770 D10 2.17380 0.00018 0.00000 0.05339 0.05268 2.22648 D11 1.69017 0.00013 0.00000 0.07069 0.07011 1.76028 D12 -1.92218 0.00010 0.00000 0.07743 0.07734 -1.84483 D13 -0.13556 0.00005 0.00000 0.09192 0.09185 -0.04371 D14 -0.23495 0.00002 0.00000 0.13033 0.13023 -0.10471 D15 0.32593 0.00011 0.00000 0.07893 0.07814 0.40407 D16 1.27767 0.00041 0.00000 0.05020 0.05039 1.32805 D17 -2.33468 0.00037 0.00000 0.05695 0.05763 -2.27706 D18 -0.54806 0.00032 0.00000 0.07144 0.07214 -0.47593 D19 -0.64745 0.00030 0.00000 0.10984 0.11052 -0.53693 D20 -0.08658 0.00038 0.00000 0.05845 0.05842 -0.02816 D21 1.67037 0.00039 0.00000 0.11356 0.11334 1.78371 D22 -1.94198 0.00036 0.00000 0.12031 0.12058 -1.82140 D23 -0.15536 0.00031 0.00000 0.13479 0.13508 -0.02027 D24 -0.25474 0.00028 0.00000 0.17320 0.17346 -0.08128 D25 0.30613 0.00037 0.00000 0.12181 0.12137 0.42750 D26 1.00591 -0.00077 0.00000 -0.08738 -0.08727 0.91864 D27 -0.76420 -0.00010 0.00000 -0.07894 -0.07846 -0.84266 D28 -0.00583 -0.00003 0.00000 0.00441 0.00442 -0.00141 D29 2.90252 -0.00009 0.00000 0.00136 0.00076 2.90327 D30 -2.92795 0.00023 0.00000 0.01464 0.01521 -2.91274 D31 -0.01961 0.00017 0.00000 0.01159 0.01154 -0.00807 D32 -1.90515 0.00012 0.00000 0.01667 0.01668 -1.88847 D33 -2.03194 0.00013 0.00000 0.05362 0.05394 -1.97800 D34 -1.46207 0.00021 0.00000 0.00448 0.00382 -1.45825 D35 0.07923 0.00018 0.00000 0.00970 0.00942 0.08865 D36 2.76652 0.00005 0.00000 0.02244 0.02247 2.78899 D37 1.01542 -0.00011 0.00000 0.00652 0.00596 1.02138 D38 0.88862 -0.00010 0.00000 0.04348 0.04322 0.93185 D39 1.45849 -0.00002 0.00000 -0.00567 -0.00689 1.45160 D40 2.99979 -0.00004 0.00000 -0.00044 -0.00129 2.99850 D41 -0.59610 -0.00017 0.00000 0.01229 0.01175 -0.58435 D42 -1.03927 -0.00002 0.00000 0.01052 0.01114 -1.02813 D43 -1.03247 0.00038 0.00000 0.05622 0.05656 -0.97592 D44 -1.43700 0.00005 0.00000 -0.00854 -0.00715 -1.44416 D45 0.58284 -0.00004 0.00000 0.00076 0.00128 0.58412 D46 -3.00274 -0.00022 0.00000 0.00240 0.00327 -2.99947 D47 1.86768 -0.00006 0.00000 0.00749 0.00747 1.87515 D48 1.87447 0.00034 0.00000 0.05320 0.05289 1.92737 D49 1.46994 0.00001 0.00000 -0.01157 -0.01082 1.45913 D50 -2.79340 -0.00008 0.00000 -0.00227 -0.00238 -2.79578 D51 -0.09579 -0.00026 0.00000 -0.00063 -0.00039 -0.09618 Item Value Threshold Converged? Maximum Force 0.002247 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.148352 0.001800 NO RMS Displacement 0.035832 0.001200 NO Predicted change in Energy=-4.142309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.843385 2.010928 -1.525556 2 1 0 2.832649 1.725048 -1.221028 3 1 0 1.385683 1.367611 -2.248692 4 6 0 1.456991 3.329059 -1.435259 5 1 0 2.140552 4.056850 -1.040154 6 1 0 0.713692 3.716130 -2.101681 7 6 0 -0.782687 2.549167 0.108983 8 1 0 -1.785016 2.776235 -0.204360 9 6 0 -0.356431 1.223445 0.048518 10 1 0 -1.048657 0.482937 -0.307879 11 6 0 0.102812 3.577656 0.294118 12 1 0 -0.230759 4.594634 0.205750 13 1 0 0.978633 3.444971 0.895033 14 6 0 0.967805 0.889638 0.162092 15 1 0 1.626494 1.456064 0.787735 16 1 0 1.282429 -0.121379 -0.018170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073829 0.000000 3 H 1.070641 1.810405 0.000000 4 C 1.376562 2.123955 2.124626 0.000000 5 H 2.123610 2.439060 3.043419 1.073799 0.000000 6 H 2.125050 3.038081 2.447187 1.070717 1.810763 7 C 3.139693 3.939386 3.414167 2.830030 3.484100 8 H 3.936565 4.843701 4.027015 3.511600 4.212910 9 C 2.817273 3.468946 2.886679 3.150191 3.930434 10 H 3.490186 4.176269 3.236574 3.955966 4.845630 11 C 2.965711 3.630404 3.604988 2.210508 2.482397 12 H 3.738318 4.433361 4.364727 2.672655 2.732142 13 H 2.943387 3.297457 3.790002 2.381706 2.338674 14 C 2.207281 2.467504 2.492982 2.956622 3.584964 15 H 2.388772 2.358451 3.047244 2.911794 3.220173 16 H 2.670884 2.694317 2.683837 3.734185 4.386163 6 7 8 9 10 6 H 0.000000 7 C 2.913415 0.000000 8 H 3.275175 1.074434 0.000000 9 C 3.461502 1.393875 2.125078 0.000000 10 H 4.095990 2.124575 2.410841 1.074499 0.000000 11 C 2.476328 1.369734 2.110604 2.411127 3.356421 12 H 2.643481 2.120831 2.427031 3.377192 4.223603 13 H 3.020598 2.126637 3.048545 2.726566 3.785571 14 C 3.630193 2.412692 3.357315 1.370376 2.110071 15 H 3.780188 2.731251 3.790185 2.128978 3.050210 16 H 4.403516 3.378267 4.223749 2.121052 2.425509 11 12 13 14 15 11 C 0.000000 12 H 1.073928 0.000000 13 H 1.070405 1.805398 0.000000 14 C 2.826851 3.894285 2.658392 0.000000 15 H 2.658273 3.693063 2.094513 1.070578 0.000000 16 H 3.895110 4.957888 3.693925 1.074075 1.804492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524878 0.686758 0.247234 2 1 0 2.040320 1.240362 -0.514967 3 1 0 1.406540 1.198187 1.180352 4 6 0 1.533457 -0.689360 0.213349 5 1 0 2.036820 -1.197617 -0.587491 6 1 0 1.442480 -1.248045 1.122211 7 6 0 -1.295375 -0.692191 0.295671 8 1 0 -1.831967 -1.193232 1.080167 9 6 0 -1.292118 0.701630 0.283916 10 1 0 -1.827720 1.217517 1.059505 11 6 0 -0.433809 -1.416258 -0.485100 12 1 0 -0.364641 -2.480848 -0.361873 13 1 0 -0.133380 -1.057102 -1.447658 14 6 0 -0.421274 1.410517 -0.501603 15 1 0 -0.112552 1.037290 -1.456345 16 1 0 -0.350460 2.476910 -0.394703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4439211 3.6255662 2.3541876 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 227.5529072617 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) = -231.603165883 A.U. after 12 cycles Convg = 0.6145D-08 -V/T = 2.0018 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 0.000359548 0.000482539 0.000857710 2 1 -0.000153036 -0.000201655 0.000222483 3 1 -0.000010215 -0.000051160 -0.000140414 4 6 -0.000445561 -0.000311243 -0.000371691 5 1 0.000008353 0.000104064 -0.000242953 6 1 -0.000085817 -0.000015737 0.000018876 7 6 -0.000183912 -0.000137304 0.000248867 8 1 -0.000014756 -0.000012719 -0.000057352 9 6 -0.000245087 -0.000229095 -0.000363925 10 1 -0.000017677 -0.000050792 0.000061836 11 6 0.000520330 -0.000038583 -0.000108706 12 1 0.000017758 0.000270104 0.000017760 13 1 0.000200056 -0.000040409 0.000289282 14 6 -0.000007802 0.000141592 -0.000404148 15 1 0.000026847 0.000295442 0.000063232 16 1 0.000030971 -0.000205043 -0.000090856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857710 RMS 0.000246852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000421166 RMS 0.000096532 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03025 0.00102 0.00628 0.00802 0.00845 Eigenvalues --- 0.01044 0.01316 0.01434 0.01688 0.01995 Eigenvalues --- 0.02019 0.02252 0.02419 0.02949 0.03195 Eigenvalues --- 0.04697 0.06523 0.08189 0.08349 0.09836 Eigenvalues --- 0.09860 0.10703 0.11686 0.11854 0.12470 Eigenvalues --- 0.14945 0.15157 0.16770 0.28023 0.28093 Eigenvalues --- 0.30029 0.30778 0.31242 0.32098 0.32391 Eigenvalues --- 0.33228 0.39558 0.39890 0.40904 0.47233 Eigenvalues --- 0.48101 0.52948 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R6 R15 1 -0.35632 -0.34596 -0.26821 -0.25768 -0.21878 D36 D50 R8 R14 R7 1 -0.20416 0.20370 -0.20135 -0.19812 -0.19285 RFO step: Lambda0=6.853000592D-07 Lambda=-1.32469037D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02265555 RMS(Int)= 0.00056365 Iteration 2 RMS(Cart)= 0.00041507 RMS(Int)= 0.00028369 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00028369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02924 0.00000 0.00000 0.00163 0.00174 2.03098 R2 2.02322 0.00019 0.00000 0.00323 0.00328 2.02650 R3 2.60133 -0.00028 0.00000 -0.00124 -0.00139 2.59993 R4 4.17116 -0.00007 0.00000 0.00314 0.00297 4.17412 R5 4.51412 -0.00011 0.00000 -0.00161 -0.00167 4.51246 R6 5.04724 0.00002 0.00000 -0.00273 -0.00273 5.04451 R7 4.66291 -0.00014 0.00000 0.01990 0.01991 4.68281 R8 4.71105 -0.00013 0.00000 -0.02196 -0.02175 4.68930 R9 2.02919 0.00000 0.00000 0.00054 0.00086 2.03004 R10 2.02336 0.00002 0.00000 0.00144 0.00174 2.02510 R11 4.17725 -0.00011 0.00000 -0.01057 -0.01110 4.16616 R12 5.05059 0.00001 0.00000 -0.01399 -0.01415 5.03644 R13 4.50077 0.00006 0.00000 0.01361 0.01346 4.51423 R14 4.69105 -0.00002 0.00000 -0.01822 -0.01829 4.67276 R15 4.67958 0.00002 0.00000 0.01101 0.01106 4.69064 R16 2.03039 0.00003 0.00000 0.00010 0.00010 2.03049 R17 2.63404 0.00007 0.00000 0.00071 0.00086 2.63490 R18 2.58842 0.00042 0.00000 0.00356 0.00369 2.59211 R19 2.03051 0.00003 0.00000 -0.00019 -0.00019 2.03032 R20 2.58964 0.00008 0.00000 -0.00024 -0.00021 2.58942 R21 2.02943 0.00026 0.00000 0.00266 0.00301 2.03244 R22 2.02277 0.00019 0.00000 0.00276 0.00319 2.02596 R23 2.02310 0.00031 0.00000 0.00519 0.00516 2.02826 R24 2.02971 0.00015 0.00000 0.00293 0.00309 2.03280 A1 2.01021 0.00001 0.00000 -0.00109 -0.00126 2.00895 A2 2.08853 0.00006 0.00000 0.00180 0.00190 2.09043 A3 1.31520 0.00004 0.00000 -0.00171 -0.00163 1.31357 A4 1.39072 -0.00014 0.00000 0.01746 0.01762 1.40834 A5 2.09402 -0.00008 0.00000 0.00067 0.00083 2.09485 A6 2.06655 0.00003 0.00000 -0.01587 -0.01581 2.05074 A7 1.38137 -0.00002 0.00000 -0.02399 -0.02383 1.35754 A8 1.90174 0.00014 0.00000 0.00227 0.00169 1.90343 A9 1.70461 -0.00001 0.00000 0.01381 0.01347 1.71808 A10 2.30297 0.00017 0.00000 0.00282 0.00197 2.30494 A11 0.72114 0.00012 0.00000 0.00281 0.00282 0.72396 A12 2.08800 0.00003 0.00000 0.00219 0.00223 2.09023 A13 2.09462 0.00001 0.00000 0.00019 0.00044 2.09506 A14 1.90812 -0.00009 0.00000 -0.00678 -0.00740 1.90072 A15 2.30630 -0.00004 0.00000 -0.00151 -0.00280 2.30349 A16 1.73874 -0.00013 0.00000 -0.02971 -0.02990 1.70885 A17 2.01077 -0.00005 0.00000 -0.00204 -0.00223 2.00854 A18 1.42541 -0.00001 0.00000 -0.02468 -0.02437 1.40104 A19 1.30245 0.00005 0.00000 0.01576 0.01614 1.31859 A20 1.34138 0.00003 0.00000 0.02540 0.02579 1.36717 A21 2.03974 0.00010 0.00000 0.01760 0.01717 2.05692 A22 0.72179 0.00008 0.00000 0.00200 0.00211 0.72391 A23 2.06421 -0.00004 0.00000 0.00369 0.00365 2.06787 A24 2.07581 -0.00001 0.00000 0.00127 0.00131 2.07712 A25 2.12037 0.00004 0.00000 -0.00420 -0.00426 2.11611 A26 2.06332 0.00016 0.00000 0.00665 0.00665 2.06996 A27 2.12186 -0.00028 0.00000 -0.00990 -0.01009 2.11177 A28 2.07391 0.00012 0.00000 0.00652 0.00657 2.08048 A29 1.77813 0.00002 0.00000 -0.00683 -0.00719 1.77094 A30 0.74762 -0.00001 0.00000 0.00050 0.00055 0.74817 A31 2.21802 0.00003 0.00000 0.00032 -0.00083 2.21718 A32 1.59874 -0.00006 0.00000 -0.02472 -0.02444 1.57431 A33 1.21751 0.00007 0.00000 0.02975 0.03008 1.24759 A34 1.64156 -0.00001 0.00000 -0.02903 -0.02905 1.61250 A35 1.51483 -0.00001 0.00000 0.01422 0.01446 1.52929 A36 1.92647 0.00005 0.00000 0.01726 0.01669 1.94316 A37 2.09339 -0.00002 0.00000 -0.00004 -0.00017 2.09322 A38 2.10803 0.00001 0.00000 -0.00034 0.00005 2.10807 A39 2.00173 0.00000 0.00000 0.00021 0.00006 2.00179 A40 1.76829 0.00010 0.00000 0.00414 0.00397 1.77226 A41 0.74712 0.00006 0.00000 0.00096 0.00088 0.74800 A42 2.21603 0.00012 0.00000 0.00085 0.00044 2.21647 A43 1.24871 0.00003 0.00000 -0.01152 -0.01141 1.23730 A44 1.57403 -0.00010 0.00000 0.00698 0.00710 1.58112 A45 1.60593 -0.00001 0.00000 0.01513 0.01526 1.62120 A46 1.93966 0.00000 0.00000 -0.00254 -0.00273 1.93693 A47 1.53987 0.00004 0.00000 -0.01604 -0.01604 1.52382 A48 2.11076 -0.00013 0.00000 -0.00502 -0.00498 2.10578 A49 2.09260 0.00001 0.00000 0.00268 0.00276 2.09535 A50 1.99970 0.00011 0.00000 0.00358 0.00348 2.00319 D1 -0.02410 0.00005 0.00000 0.03419 0.03415 0.01005 D2 2.65398 0.00003 0.00000 0.03448 0.03464 2.68862 D3 -1.82808 0.00005 0.00000 0.04384 0.04399 -1.78408 D4 -1.88908 0.00007 0.00000 0.07264 0.07286 -1.81622 D5 -1.38031 0.00006 0.00000 0.03213 0.03193 -1.34837 D6 -2.70050 0.00006 0.00000 0.03113 0.03090 -2.66960 D7 -0.02242 0.00004 0.00000 0.03142 0.03140 0.00897 D8 1.77870 0.00006 0.00000 0.04078 0.04075 1.81945 D9 1.71770 0.00008 0.00000 0.06958 0.06962 1.78731 D10 2.22648 0.00008 0.00000 0.02907 0.02869 2.25516 D11 1.76028 0.00012 0.00000 0.04775 0.04751 1.80778 D12 -1.84483 0.00010 0.00000 0.04804 0.04800 -1.79684 D13 -0.04371 0.00011 0.00000 0.05740 0.05735 0.01364 D14 -0.10471 0.00014 0.00000 0.08620 0.08622 -0.01849 D15 0.40407 0.00013 0.00000 0.04569 0.04529 0.44936 D16 1.32805 0.00009 0.00000 0.03988 0.03977 1.36782 D17 -2.27706 0.00007 0.00000 0.04017 0.04026 -2.23680 D18 -0.47593 0.00008 0.00000 0.04953 0.04961 -0.42632 D19 -0.53693 0.00010 0.00000 0.07833 0.07848 -0.45845 D20 -0.02816 0.00010 0.00000 0.03782 0.03755 0.00940 D21 1.78371 0.00004 0.00000 0.06572 0.06560 1.84931 D22 -1.82140 0.00002 0.00000 0.06601 0.06609 -1.75531 D23 -0.02027 0.00004 0.00000 0.07536 0.07544 0.05517 D24 -0.08128 0.00006 0.00000 0.10416 0.10431 0.02303 D25 0.42750 0.00005 0.00000 0.06366 0.06338 0.49088 D26 0.91864 0.00011 0.00000 -0.03684 -0.03700 0.88164 D27 -0.84266 -0.00008 0.00000 -0.05989 -0.05986 -0.90251 D28 -0.00141 -0.00002 0.00000 0.00220 0.00216 0.00076 D29 2.90327 0.00004 0.00000 0.01897 0.01873 2.92200 D30 -2.91274 0.00001 0.00000 -0.00179 -0.00156 -2.91431 D31 -0.00807 0.00006 0.00000 0.01497 0.01500 0.00694 D32 -1.88847 0.00003 0.00000 0.00840 0.00841 -1.88007 D33 -1.97800 0.00009 0.00000 0.03936 0.03964 -1.93837 D34 -1.45825 0.00002 0.00000 -0.00074 -0.00116 -1.45941 D35 0.08865 0.00000 0.00000 -0.00099 -0.00116 0.08749 D36 2.78899 -0.00004 0.00000 -0.00135 -0.00133 2.78766 D37 1.02138 0.00000 0.00000 0.01272 0.01244 1.03382 D38 0.93185 0.00006 0.00000 0.04368 0.04368 0.97552 D39 1.45160 -0.00001 0.00000 0.00358 0.00288 1.45448 D40 2.99850 -0.00003 0.00000 0.00333 0.00288 3.00138 D41 -0.58435 -0.00007 0.00000 0.00297 0.00271 -0.58164 D42 -1.02813 0.00001 0.00000 -0.00795 -0.00772 -1.03585 D43 -0.97592 -0.00009 0.00000 0.00853 0.00873 -0.96719 D44 -1.44416 -0.00002 0.00000 -0.01626 -0.01591 -1.46007 D45 0.58412 -0.00007 0.00000 -0.01066 -0.01045 0.57367 D46 -2.99947 -0.00006 0.00000 -0.00651 -0.00626 -3.00573 D47 1.87515 0.00007 0.00000 0.00891 0.00894 1.88409 D48 1.92737 -0.00002 0.00000 0.02540 0.02538 1.95275 D49 1.45913 0.00005 0.00000 0.00060 0.00074 1.45987 D50 -2.79578 0.00000 0.00000 0.00621 0.00620 -2.78958 D51 -0.09618 0.00000 0.00000 0.01035 0.01039 -0.08579 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.079933 0.001800 NO RMS Displacement 0.022707 0.001200 NO Predicted change in Energy=-7.336070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858057 2.017552 -1.513039 2 1 0 2.848306 1.758004 -1.185737 3 1 0 1.427982 1.350858 -2.234529 4 6 0 1.438386 3.326238 -1.448901 5 1 0 2.106112 4.082918 -1.080671 6 1 0 0.675633 3.678207 -2.114280 7 6 0 -0.779606 2.553873 0.109417 8 1 0 -1.781260 2.797340 -0.193796 9 6 0 -0.366421 1.224359 0.033079 10 1 0 -1.062568 0.489280 -0.326606 11 6 0 0.122182 3.569178 0.302956 12 1 0 -0.198661 4.593122 0.229850 13 1 0 1.000960 3.416553 0.897800 14 6 0 0.956145 0.888205 0.157336 15 1 0 1.607491 1.455727 0.794251 16 1 0 1.274836 -0.122418 -0.027683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074748 0.000000 3 H 1.072377 1.811919 0.000000 4 C 1.375826 2.125202 2.125899 0.000000 5 H 2.124668 2.442768 3.042269 1.074252 0.000000 6 H 2.125416 3.044647 2.448885 1.071636 1.810637 7 C 3.142812 3.933519 3.437262 2.818579 3.475868 8 H 3.948809 4.847375 4.068923 3.495875 4.189381 9 C 2.822753 3.479189 2.894464 3.141891 3.940205 10 H 3.503325 4.200321 3.253509 3.944952 4.850091 11 C 2.952735 3.595596 3.614538 2.204635 2.472718 12 H 3.728447 4.396111 4.385363 2.665169 2.699954 13 H 2.916156 3.241080 3.776364 2.388829 2.362150 14 C 2.208851 2.478037 2.481470 2.959148 3.614039 15 H 2.387889 2.356129 3.035906 2.925600 3.265898 16 H 2.669438 2.711621 2.657850 3.733609 4.414143 6 7 8 9 10 6 H 0.000000 7 C 2.885599 0.000000 8 H 3.240449 1.074488 0.000000 9 C 3.423214 1.394330 2.127795 0.000000 10 H 4.048009 2.129021 2.421012 1.074400 0.000000 11 C 2.482182 1.371686 2.113193 2.410340 3.359427 12 H 2.663909 2.123803 2.430829 3.378672 4.230544 13 H 3.040876 2.129830 3.052171 2.724552 3.785002 14 C 3.608744 2.406153 3.355812 1.370262 2.113893 15 H 3.777212 2.715355 3.776214 2.128202 3.052795 16 H 4.376949 3.376694 4.229929 2.123964 2.434540 11 12 13 14 15 11 C 0.000000 12 H 1.075522 0.000000 13 H 1.072093 1.808193 0.000000 14 C 2.811461 3.881397 2.634926 0.000000 15 H 2.629484 3.663875 2.055101 1.073310 0.000000 16 H 3.881471 4.947104 3.668221 1.075712 1.810187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524210 0.698003 0.226721 2 1 0 2.030914 1.228239 -0.558890 3 1 0 1.414240 1.241151 1.144812 4 6 0 1.531244 -0.677764 0.237331 5 1 0 2.051056 -1.214326 -0.534624 6 1 0 1.418586 -1.207671 1.161945 7 6 0 -1.286662 -0.706282 0.291930 8 1 0 -1.820397 -1.226049 1.066200 9 6 0 -1.297633 0.687993 0.297650 10 1 0 -1.838203 1.194879 1.075588 11 6 0 -0.413854 -1.407666 -0.500402 12 1 0 -0.332468 -2.474919 -0.395073 13 1 0 -0.115336 -1.028003 -1.457547 14 6 0 -0.440109 1.403669 -0.496125 15 1 0 -0.138860 1.026962 -1.454944 16 1 0 -0.372710 2.472019 -0.390096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4583137 3.6256334 2.3636579 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 227.6770047879 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) = -231.603150610 A.U. after 12 cycles Convg = 0.4101D-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 0.000064504 -0.002320100 -0.000188630 2 1 -0.000564340 0.000289209 -0.000348786 3 1 0.000527271 0.000864636 0.000725342 4 6 -0.000938863 0.001331883 0.000717567 5 1 -0.000220834 -0.000267923 0.000074687 6 1 0.000707727 -0.000321694 0.000081086 7 6 0.000140658 -0.000005818 0.000455879 8 1 0.000196910 0.000025964 -0.000288505 9 6 0.000027774 0.001127193 0.001386021 10 1 0.000163664 0.000187045 -0.000245088 11 6 -0.000187522 0.000712257 -0.000801444 12 1 0.000178444 -0.000883076 0.000365541 13 1 -0.000860310 0.000477785 -0.000640254 14 6 0.002044161 -0.000653604 -0.000579048 15 1 -0.000971960 -0.001571745 -0.001144376 16 1 -0.000307285 0.001007990 0.000430008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320100 RMS 0.000784479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001869911 RMS 0.000370644 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03242 0.00062 0.00585 0.00814 0.00878 Eigenvalues --- 0.00978 0.01069 0.01544 0.01688 0.02019 Eigenvalues --- 0.02238 0.02385 0.02517 0.03130 0.03193 Eigenvalues --- 0.04686 0.06796 0.08218 0.08257 0.09829 Eigenvalues --- 0.09846 0.10683 0.11658 0.11829 0.12463 Eigenvalues --- 0.14956 0.15180 0.16754 0.28021 0.28097 Eigenvalues --- 0.30171 0.30774 0.31205 0.32197 0.32356 Eigenvalues --- 0.33268 0.39541 0.39886 0.40895 0.47220 Eigenvalues --- 0.48019 0.52985 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R12 R7 1 -0.36211 -0.35600 -0.28574 -0.28562 -0.23508 R8 R15 R14 D50 D36 1 -0.21745 -0.21450 -0.20943 0.19368 -0.19198 RFO step: Lambda0=9.971634756D-06 Lambda=-1.72904632D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01069984 RMS(Int)= 0.00013624 Iteration 2 RMS(Cart)= 0.00010076 RMS(Int)= 0.00007909 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03098 -0.00037 0.00000 -0.00360 -0.00350 2.02748 R2 2.02650 -0.00110 0.00000 -0.00569 -0.00559 2.02091 R3 2.59993 0.00144 0.00000 -0.00046 -0.00046 2.59947 R4 4.17412 -0.00012 0.00000 0.00468 0.00455 4.17867 R5 4.51246 -0.00018 0.00000 -0.00203 -0.00205 4.51041 R6 5.04451 -0.00023 0.00000 0.00181 0.00175 5.04626 R7 4.68281 -0.00036 0.00000 -0.00625 -0.00630 4.67651 R8 4.68930 -0.00005 0.00000 -0.00634 -0.00635 4.68295 R9 2.03004 -0.00012 0.00000 -0.00113 -0.00112 2.02892 R10 2.02510 -0.00052 0.00000 -0.00257 -0.00258 2.02252 R11 4.16616 0.00007 0.00000 0.00525 0.00526 4.17142 R12 5.03644 -0.00007 0.00000 0.00222 0.00224 5.03867 R13 4.51423 -0.00015 0.00000 -0.00062 -0.00062 4.51361 R14 4.67276 -0.00028 0.00000 -0.01969 -0.01971 4.65305 R15 4.69064 -0.00007 0.00000 0.00817 0.00824 4.69888 R16 2.03049 -0.00010 0.00000 -0.00025 -0.00025 2.03024 R17 2.63490 -0.00013 0.00000 0.00180 0.00181 2.63671 R18 2.59211 -0.00074 0.00000 -0.00537 -0.00539 2.58672 R19 2.03032 -0.00015 0.00000 0.00018 0.00018 2.03051 R20 2.58942 0.00038 0.00000 -0.00027 -0.00024 2.58918 R21 2.03244 -0.00084 0.00000 -0.00396 -0.00395 2.02849 R22 2.02596 -0.00089 0.00000 -0.00339 -0.00342 2.02254 R23 2.02826 -0.00187 0.00000 -0.00919 -0.00900 2.01926 R24 2.03280 -0.00083 0.00000 -0.00494 -0.00485 2.02795 A1 2.00895 -0.00007 0.00000 0.00228 0.00224 2.01120 A2 2.09043 0.00013 0.00000 -0.00057 -0.00059 2.08985 A3 1.31357 -0.00011 0.00000 -0.01640 -0.01626 1.29731 A4 1.40834 0.00023 0.00000 0.00678 0.00685 1.41519 A5 2.09485 -0.00014 0.00000 0.00103 0.00108 2.09592 A6 2.05074 -0.00021 0.00000 -0.01014 -0.01032 2.04042 A7 1.35754 0.00021 0.00000 -0.01270 -0.01260 1.34494 A8 1.90343 -0.00011 0.00000 0.00307 0.00301 1.90643 A9 1.71808 0.00048 0.00000 0.01728 0.01726 1.73533 A10 2.30494 -0.00031 0.00000 0.00073 0.00048 2.30542 A11 0.72396 -0.00058 0.00000 -0.00391 -0.00386 0.72010 A12 2.09023 0.00010 0.00000 0.00099 0.00102 2.09124 A13 2.09506 -0.00025 0.00000 -0.00062 -0.00061 2.09446 A14 1.90072 0.00030 0.00000 0.00484 0.00476 1.90548 A15 2.30349 0.00010 0.00000 0.00403 0.00393 2.30743 A16 1.70885 0.00054 0.00000 0.00357 0.00352 1.71237 A17 2.00854 0.00006 0.00000 0.00210 0.00207 2.01061 A18 1.40104 -0.00001 0.00000 -0.01296 -0.01293 1.38811 A19 1.31859 -0.00016 0.00000 -0.01191 -0.01190 1.30668 A20 1.36717 0.00014 0.00000 0.00448 0.00449 1.37166 A21 2.05692 -0.00016 0.00000 0.00187 0.00189 2.05881 A22 0.72391 -0.00037 0.00000 -0.00229 -0.00229 0.72162 A23 2.06787 -0.00007 0.00000 -0.00520 -0.00526 2.06261 A24 2.07712 -0.00013 0.00000 -0.00161 -0.00165 2.07547 A25 2.11611 0.00015 0.00000 0.00314 0.00308 2.11919 A26 2.06996 -0.00053 0.00000 -0.01009 -0.01024 2.05973 A27 2.11177 0.00097 0.00000 0.01297 0.01290 2.12466 A28 2.08048 -0.00049 0.00000 -0.00846 -0.00861 2.07187 A29 1.77094 -0.00018 0.00000 -0.00432 -0.00428 1.76666 A30 0.74817 -0.00008 0.00000 0.00075 0.00071 0.74888 A31 2.21718 -0.00019 0.00000 -0.00232 -0.00231 2.21488 A32 1.57431 0.00026 0.00000 -0.00223 -0.00221 1.57210 A33 1.24759 -0.00005 0.00000 -0.00312 -0.00312 1.24447 A34 1.61250 -0.00005 0.00000 -0.00485 -0.00477 1.60773 A35 1.52929 0.00025 0.00000 0.00232 0.00229 1.53158 A36 1.94316 -0.00007 0.00000 -0.00345 -0.00347 1.93968 A37 2.09322 0.00007 0.00000 0.00258 0.00256 2.09578 A38 2.10807 0.00008 0.00000 0.00288 0.00285 2.11092 A39 2.00179 -0.00020 0.00000 -0.00269 -0.00268 1.99910 A40 1.77226 -0.00043 0.00000 0.00234 0.00226 1.77451 A41 0.74800 -0.00027 0.00000 -0.00017 -0.00014 0.74786 A42 2.21647 -0.00052 0.00000 0.00020 -0.00009 2.21638 A43 1.23730 0.00004 0.00000 -0.01415 -0.01404 1.22325 A44 1.58112 0.00044 0.00000 0.01181 0.01191 1.59304 A45 1.62120 -0.00003 0.00000 0.01349 0.01341 1.63461 A46 1.93693 0.00000 0.00000 -0.00544 -0.00567 1.93126 A47 1.52382 0.00017 0.00000 -0.00903 -0.00893 1.51489 A48 2.10578 0.00020 0.00000 0.00621 0.00636 2.11215 A49 2.09535 0.00014 0.00000 -0.00213 -0.00221 2.09315 A50 2.00319 -0.00039 0.00000 -0.00447 -0.00451 1.99867 D1 0.01005 -0.00004 0.00000 0.00538 0.00539 0.01545 D2 2.68862 -0.00025 0.00000 0.01197 0.01201 2.70063 D3 -1.78408 -0.00009 0.00000 0.01818 0.01823 -1.76586 D4 -1.81622 -0.00022 0.00000 0.02144 0.02147 -1.79475 D5 -1.34837 -0.00017 0.00000 0.01710 0.01714 -1.33123 D6 -2.66960 0.00015 0.00000 -0.00191 -0.00193 -2.67152 D7 0.00897 -0.00006 0.00000 0.00468 0.00469 0.01366 D8 1.81945 0.00010 0.00000 0.01089 0.01091 1.83036 D9 1.78731 -0.00003 0.00000 0.01415 0.01415 1.80147 D10 2.25516 0.00003 0.00000 0.00980 0.00982 2.26498 D11 1.80778 -0.00011 0.00000 0.00105 0.00102 1.80880 D12 -1.79684 -0.00031 0.00000 0.00764 0.00764 -1.78920 D13 0.01364 -0.00016 0.00000 0.01385 0.01385 0.02749 D14 -0.01849 -0.00028 0.00000 0.01710 0.01710 -0.00140 D15 0.44936 -0.00023 0.00000 0.01276 0.01276 0.46212 D16 1.36782 0.00010 0.00000 -0.00398 -0.00386 1.36396 D17 -2.23680 -0.00011 0.00000 0.00261 0.00276 -2.23403 D18 -0.42632 0.00005 0.00000 0.00882 0.00897 -0.41734 D19 -0.45845 -0.00008 0.00000 0.01208 0.01222 -0.44623 D20 0.00940 -0.00002 0.00000 0.00774 0.00789 0.01728 D21 1.84931 0.00021 0.00000 0.01614 0.01607 1.86538 D22 -1.75531 0.00000 0.00000 0.02274 0.02269 -1.73262 D23 0.05517 0.00016 0.00000 0.02894 0.02890 0.08407 D24 0.02303 0.00003 0.00000 0.03220 0.03215 0.05518 D25 0.49088 0.00008 0.00000 0.02786 0.02781 0.51870 D26 0.88164 -0.00071 0.00000 -0.02757 -0.02748 0.85417 D27 -0.90251 0.00035 0.00000 -0.00531 -0.00527 -0.90779 D28 0.00076 0.00000 0.00000 -0.00076 -0.00077 -0.00001 D29 2.92200 -0.00036 0.00000 -0.03085 -0.03091 2.89109 D30 -2.91431 0.00027 0.00000 0.01807 0.01806 -2.89625 D31 0.00694 -0.00009 0.00000 -0.01202 -0.01208 -0.00514 D32 -1.88007 0.00005 0.00000 0.01998 0.01996 -1.86010 D33 -1.93837 -0.00007 0.00000 0.02095 0.02092 -1.91745 D34 -1.45941 -0.00003 0.00000 0.01795 0.01794 -1.44147 D35 0.08749 0.00023 0.00000 0.01791 0.01790 0.10539 D36 2.78766 0.00005 0.00000 0.02447 0.02446 2.81212 D37 1.03382 -0.00021 0.00000 0.00060 0.00055 1.03437 D38 0.97552 -0.00033 0.00000 0.00157 0.00150 0.97703 D39 1.45448 -0.00029 0.00000 -0.00143 -0.00148 1.45301 D40 3.00138 -0.00003 0.00000 -0.00147 -0.00151 2.99987 D41 -0.58164 -0.00021 0.00000 0.00509 0.00505 -0.57659 D42 -1.03585 0.00021 0.00000 0.01914 0.01919 -1.01666 D43 -0.96719 0.00050 0.00000 0.03505 0.03503 -0.93216 D44 -1.46007 0.00035 0.00000 0.01541 0.01559 -1.44448 D45 0.57367 0.00040 0.00000 0.02027 0.02032 0.59399 D46 -3.00573 0.00016 0.00000 0.01814 0.01827 -2.98746 D47 1.88409 -0.00016 0.00000 -0.01130 -0.01133 1.87276 D48 1.95275 0.00014 0.00000 0.00461 0.00451 1.95726 D49 1.45987 -0.00001 0.00000 -0.01503 -0.01493 1.44494 D50 -2.78958 0.00004 0.00000 -0.01017 -0.01019 -2.79977 D51 -0.08579 -0.00020 0.00000 -0.01231 -0.01224 -0.09804 Item Value Threshold Converged? Maximum Force 0.001870 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.059127 0.001800 NO RMS Displacement 0.010694 0.001200 NO Predicted change in Energy=-8.226131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.861583 2.018620 -1.510238 2 1 0 2.848177 1.767627 -1.171500 3 1 0 1.442157 1.347728 -2.229713 4 6 0 1.431475 3.323915 -1.451624 5 1 0 2.089682 4.086793 -1.080780 6 1 0 0.667211 3.666026 -2.118213 7 6 0 -0.776619 2.559605 0.117662 8 1 0 -1.773659 2.798496 -0.203400 9 6 0 -0.362475 1.229107 0.046377 10 1 0 -1.060553 0.502571 -0.326956 11 6 0 0.119757 3.576886 0.305676 12 1 0 -0.201337 4.598183 0.227542 13 1 0 1.001128 3.431883 0.895303 14 6 0 0.957577 0.878433 0.154815 15 1 0 1.622038 1.424439 0.788980 16 1 0 1.261432 -0.131317 -0.044481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072897 0.000000 3 H 1.069419 1.809149 0.000000 4 C 1.375582 2.123098 2.123877 0.000000 5 H 2.124571 2.441736 3.040034 1.073659 0.000000 6 H 2.123701 3.042499 2.446933 1.070271 1.810175 7 C 3.146877 3.927889 3.449896 2.814695 3.461827 8 H 3.940942 4.833351 4.068433 3.479514 4.165922 9 C 2.827157 3.475847 2.907121 3.138548 3.930639 10 H 3.498205 4.194257 3.255508 3.928748 4.831032 11 C 2.959679 3.591621 3.625753 2.207419 2.462289 12 H 3.732247 4.389636 4.393703 2.666352 2.687377 13 H 2.919645 3.233112 3.782054 2.388498 2.349205 14 C 2.211256 2.474701 2.478110 2.964052 3.619659 15 H 2.386805 2.337665 3.025021 2.943574 3.286765 16 H 2.670366 2.719176 2.644896 3.734648 4.421806 6 7 8 9 10 6 H 0.000000 7 C 2.882351 0.000000 8 H 3.221330 1.074355 0.000000 9 C 3.418227 1.395285 2.125279 0.000000 10 H 4.025074 2.123603 2.407293 1.074497 0.000000 11 C 2.486541 1.368832 2.109520 2.410778 3.353322 12 H 2.669430 2.121043 2.428329 3.377789 4.221345 13 H 3.040987 2.127435 3.050864 2.726226 3.784879 14 C 3.608552 2.415607 3.357769 1.370135 2.108607 15 H 3.793175 2.737302 3.795209 2.127887 3.048187 16 H 4.367296 3.379498 4.221474 2.120397 2.423473 11 12 13 14 15 11 C 0.000000 12 H 1.073430 0.000000 13 H 1.070281 1.803353 0.000000 14 C 2.829550 3.896782 2.659008 0.000000 15 H 2.668981 3.703047 2.103964 1.068548 0.000000 16 H 3.895742 4.958009 3.694231 1.073146 1.801408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533673 0.684203 0.220643 2 1 0 2.035695 1.201119 -0.574266 3 1 0 1.437635 1.234023 1.132856 4 6 0 1.522165 -0.691195 0.239970 5 1 0 2.027327 -1.240239 -0.532108 6 1 0 1.404419 -1.212443 1.167287 7 6 0 -1.292109 -0.699000 0.288045 8 1 0 -1.815612 -1.208372 1.075906 9 6 0 -1.292574 0.696281 0.291341 10 1 0 -1.817300 1.198911 1.082904 11 6 0 -0.428874 -1.410443 -0.500862 12 1 0 -0.355068 -2.475865 -0.392785 13 1 0 -0.122870 -1.038330 -1.456579 14 6 0 -0.427873 1.419077 -0.487843 15 1 0 -0.127332 1.065620 -1.450412 16 1 0 -0.353342 2.482039 -0.360573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4367032 3.6329470 2.3565641 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 227.6144259535 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) = -231.603149831 A.U. after 12 cycles Convg = 0.4023D-08 -V/T = 2.0018 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 -0.000277112 0.001177080 0.000429776 2 1 0.000726508 -0.000065308 -0.000154179 3 1 -0.000448395 -0.000542432 -0.000734529 4 6 0.000956600 -0.000349354 0.000233589 5 1 0.000143498 0.000001167 -0.000121790 6 1 -0.000120906 0.000162233 -0.000393211 7 6 0.000560537 -0.000896427 -0.000044117 8 1 -0.000287620 0.000001833 0.000643764 9 6 0.000015532 -0.000249512 -0.001470252 10 1 -0.000168945 -0.000240653 0.000392563 11 6 -0.000017826 0.000186146 0.000153232 12 1 -0.000392197 0.000576020 -0.000201450 13 1 0.000264117 -0.000371556 0.000295243 14 6 -0.001894167 0.000128348 0.000142208 15 1 0.000888801 0.001397952 0.000950335 16 1 0.000051574 -0.000915537 -0.000121184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894167 RMS 0.000606374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001581308 RMS 0.000277767 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03260 -0.00010 0.00543 0.00904 0.00968 Eigenvalues --- 0.01054 0.01080 0.01526 0.01686 0.02019 Eigenvalues --- 0.02224 0.02393 0.02505 0.03090 0.03200 Eigenvalues --- 0.04722 0.06948 0.08219 0.08398 0.09841 Eigenvalues --- 0.09898 0.10738 0.11688 0.11852 0.12545 Eigenvalues --- 0.14935 0.15134 0.16848 0.28031 0.28156 Eigenvalues --- 0.30318 0.30909 0.31217 0.32315 0.32387 Eigenvalues --- 0.33384 0.39552 0.39896 0.40912 0.47247 Eigenvalues --- 0.48172 0.53056 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R12 R7 1 -0.36219 -0.34510 -0.27898 -0.26482 -0.22111 D50 D36 R8 R15 R14 1 0.20868 -0.20729 -0.20694 -0.20069 -0.18310 RFO step: Lambda0=1.248618859D-06 Lambda=-2.95316998D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.05525852 RMS(Int)= 0.00585155 Iteration 2 RMS(Cart)= 0.00411010 RMS(Int)= 0.00178129 Iteration 3 RMS(Cart)= 0.00002063 RMS(Int)= 0.00178114 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00178114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02748 0.00031 0.00000 -0.00174 -0.00035 2.02713 R2 2.02091 0.00090 0.00000 -0.00406 -0.00329 2.01762 R3 2.59947 -0.00059 0.00000 0.00421 0.00300 2.60247 R4 4.17867 0.00009 0.00000 -0.00061 -0.00271 4.17596 R5 4.51041 0.00007 0.00000 0.02293 0.02249 4.53290 R6 5.04626 0.00033 0.00000 0.02399 0.02326 5.06952 R7 4.67651 0.00040 0.00000 -0.00347 -0.00384 4.67267 R8 4.68295 0.00016 0.00000 0.07288 0.07390 4.75685 R9 2.02892 -0.00006 0.00000 0.00050 0.00222 2.03114 R10 2.02252 0.00030 0.00000 -0.00091 0.00069 2.02321 R11 4.17142 -0.00007 0.00000 0.03223 0.02970 4.20112 R12 5.03867 0.00017 0.00000 0.04839 0.04803 5.08671 R13 4.51361 -0.00002 0.00000 -0.01172 -0.01266 4.50095 R14 4.65305 0.00017 0.00000 0.11865 0.11802 4.77108 R15 4.69888 0.00022 0.00000 -0.03742 -0.03677 4.66211 R16 2.03024 0.00007 0.00000 -0.00039 -0.00039 2.02984 R17 2.63671 -0.00037 0.00000 -0.00233 -0.00115 2.63555 R18 2.58672 0.00065 0.00000 -0.00462 -0.00373 2.58299 R19 2.03051 0.00014 0.00000 -0.00024 -0.00024 2.03027 R20 2.58918 -0.00053 0.00000 0.00205 0.00240 2.59158 R21 2.02849 0.00058 0.00000 -0.00170 0.00010 2.02859 R22 2.02254 0.00035 0.00000 -0.00373 -0.00148 2.02106 R23 2.01926 0.00158 0.00000 -0.00927 -0.00843 2.01083 R24 2.02795 0.00061 0.00000 -0.00306 -0.00123 2.02672 A1 2.01120 0.00005 0.00000 -0.00332 -0.00500 2.00620 A2 2.08985 -0.00002 0.00000 -0.00664 -0.00592 2.08393 A3 1.29731 0.00014 0.00000 0.04028 0.04139 1.33870 A4 1.41519 -0.00011 0.00000 -0.03904 -0.03729 1.37790 A5 2.09592 -0.00003 0.00000 -0.00367 -0.00256 2.09337 A6 2.04042 0.00028 0.00000 0.05069 0.04999 2.09041 A7 1.34494 -0.00008 0.00000 0.07647 0.07824 1.42318 A8 1.90643 0.00007 0.00000 -0.00836 -0.01235 1.89408 A9 1.73533 -0.00039 0.00000 -0.05392 -0.05581 1.67952 A10 2.30542 0.00020 0.00000 -0.00611 -0.01340 2.29202 A11 0.72010 0.00048 0.00000 -0.00766 -0.00730 0.71280 A12 2.09124 0.00003 0.00000 -0.00981 -0.01003 2.08121 A13 2.09446 0.00006 0.00000 -0.00036 0.00079 2.09524 A14 1.90548 -0.00027 0.00000 0.01193 0.00821 1.91369 A15 2.30743 -0.00016 0.00000 0.00283 -0.00456 2.30286 A16 1.71237 -0.00035 0.00000 0.06355 0.06241 1.77478 A17 2.01061 -0.00007 0.00000 -0.00034 -0.00100 2.00961 A18 1.38811 0.00008 0.00000 0.08849 0.08993 1.47804 A19 1.30668 0.00015 0.00000 0.00147 0.00373 1.31041 A20 1.37166 -0.00001 0.00000 -0.06831 -0.06640 1.30526 A21 2.05881 0.00018 0.00000 -0.04906 -0.05074 2.00807 A22 0.72162 0.00021 0.00000 -0.00608 -0.00545 0.71617 A23 2.06261 -0.00010 0.00000 0.00390 0.00337 2.06597 A24 2.07547 -0.00004 0.00000 0.00444 0.00419 2.07966 A25 2.11919 0.00019 0.00000 0.00042 0.00018 2.11937 A26 2.05973 0.00039 0.00000 -0.00046 -0.00054 2.05918 A27 2.12466 -0.00067 0.00000 0.00880 0.00795 2.13261 A28 2.07187 0.00034 0.00000 -0.00247 -0.00214 2.06973 A29 1.76666 0.00015 0.00000 0.01429 0.01256 1.77922 A30 0.74888 0.00000 0.00000 -0.00658 -0.00674 0.74214 A31 2.21488 0.00012 0.00000 -0.00480 -0.00984 2.20504 A32 1.57210 -0.00004 0.00000 0.06009 0.06114 1.63324 A33 1.24447 0.00004 0.00000 -0.05681 -0.05467 1.18980 A34 1.60773 0.00016 0.00000 0.05896 0.05951 1.66724 A35 1.53158 -0.00011 0.00000 -0.02970 -0.02873 1.50286 A36 1.93968 0.00001 0.00000 -0.02779 -0.03114 1.90855 A37 2.09578 0.00000 0.00000 -0.00470 -0.00539 2.09039 A38 2.11092 -0.00022 0.00000 0.00319 0.00490 2.11582 A39 1.99910 0.00020 0.00000 -0.00120 -0.00175 1.99735 A40 1.77451 0.00042 0.00000 -0.02252 -0.02405 1.75046 A41 0.74786 0.00020 0.00000 -0.00780 -0.00797 0.73989 A42 2.21638 0.00048 0.00000 -0.01274 -0.01764 2.19874 A43 1.22325 -0.00006 0.00000 0.05203 0.05341 1.27666 A44 1.59304 -0.00025 0.00000 -0.02746 -0.02606 1.56698 A45 1.63461 0.00011 0.00000 -0.06453 -0.06386 1.57075 A46 1.93126 -0.00004 0.00000 0.01816 0.01580 1.94706 A47 1.51489 -0.00003 0.00000 0.05685 0.05730 1.57219 A48 2.11215 -0.00028 0.00000 0.00689 0.00794 2.12008 A49 2.09315 -0.00013 0.00000 -0.00294 -0.00245 2.09070 A50 1.99867 0.00040 0.00000 -0.00630 -0.00748 1.99120 D1 0.01545 -0.00003 0.00000 -0.07424 -0.07438 -0.05894 D2 2.70063 0.00002 0.00000 -0.10035 -0.09920 2.60143 D3 -1.76586 -0.00004 0.00000 -0.13878 -0.13763 -1.90349 D4 -1.79475 -0.00006 0.00000 -0.20537 -0.20372 -1.99847 D5 -1.33123 -0.00001 0.00000 -0.11107 -0.11193 -1.44317 D6 -2.67152 -0.00007 0.00000 -0.03948 -0.04095 -2.71247 D7 0.01366 -0.00002 0.00000 -0.06560 -0.06576 -0.05210 D8 1.83036 -0.00008 0.00000 -0.10403 -0.10419 1.72616 D9 1.80147 -0.00009 0.00000 -0.17062 -0.17029 1.63118 D10 2.26498 -0.00005 0.00000 -0.07632 -0.07849 2.18649 D11 1.80880 0.00013 0.00000 -0.08450 -0.08615 1.72265 D12 -1.78920 0.00017 0.00000 -0.11061 -0.11097 -1.90017 D13 0.02749 0.00012 0.00000 -0.14905 -0.14940 -0.12191 D14 -0.00140 0.00010 0.00000 -0.21564 -0.21549 -0.21689 D15 0.46212 0.00015 0.00000 -0.12134 -0.12370 0.33842 D16 1.36396 -0.00008 0.00000 -0.05765 -0.05763 1.30633 D17 -2.23403 -0.00004 0.00000 -0.08376 -0.08244 -2.31648 D18 -0.41734 -0.00009 0.00000 -0.12220 -0.12088 -0.53822 D19 -0.44623 -0.00011 0.00000 -0.18879 -0.18697 -0.63320 D20 0.01728 -0.00006 0.00000 -0.09449 -0.09518 -0.07790 D21 1.86538 -0.00006 0.00000 -0.14905 -0.14968 1.71569 D22 -1.73262 -0.00002 0.00000 -0.17516 -0.17450 -1.90712 D23 0.08407 -0.00007 0.00000 -0.21359 -0.21293 -0.12886 D24 0.05518 -0.00009 0.00000 -0.28019 -0.27902 -0.22384 D25 0.51870 -0.00004 0.00000 -0.18588 -0.18723 0.33146 D26 0.85417 0.00040 0.00000 0.12755 0.12746 0.98162 D27 -0.90779 0.00007 0.00000 0.13237 0.13348 -0.77431 D28 -0.00001 0.00000 0.00000 -0.00067 -0.00060 -0.00061 D29 2.89109 0.00034 0.00000 0.02577 0.02448 2.91557 D30 -2.89625 -0.00020 0.00000 -0.04203 -0.04042 -2.93666 D31 -0.00514 0.00014 0.00000 -0.01559 -0.01533 -0.02047 D32 -1.86010 -0.00020 0.00000 -0.06038 -0.06066 -1.92076 D33 -1.91745 -0.00022 0.00000 -0.12382 -0.12165 -2.03909 D34 -1.44147 -0.00014 0.00000 -0.03704 -0.03916 -1.48063 D35 0.10539 -0.00018 0.00000 -0.03737 -0.03846 0.06693 D36 2.81212 -0.00018 0.00000 -0.04489 -0.04486 2.76727 D37 1.03437 -0.00001 0.00000 -0.01880 -0.02065 1.01372 D38 0.97703 -0.00003 0.00000 -0.08224 -0.08164 0.89538 D39 1.45301 0.00006 0.00000 0.00453 0.00084 1.45385 D40 2.99987 0.00002 0.00000 0.00421 0.00154 3.00141 D41 -0.57659 0.00001 0.00000 -0.00332 -0.00485 -0.58144 D42 -1.01666 -0.00010 0.00000 -0.02167 -0.02034 -1.03700 D43 -0.93216 -0.00029 0.00000 -0.08589 -0.08434 -1.01650 D44 -1.44448 -0.00022 0.00000 0.00411 0.00696 -1.43752 D45 0.59399 -0.00030 0.00000 -0.01660 -0.01535 0.57864 D46 -2.98746 -0.00024 0.00000 -0.02435 -0.02244 -3.00989 D47 1.87276 0.00025 0.00000 0.00524 0.00512 1.87788 D48 1.95726 0.00005 0.00000 -0.05898 -0.05888 1.89839 D49 1.44494 0.00012 0.00000 0.03102 0.03243 1.47736 D50 -2.79977 0.00004 0.00000 0.01031 0.01011 -2.78966 D51 -0.09804 0.00010 0.00000 0.00256 0.00303 -0.09501 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.212842 0.001800 NO RMS Displacement 0.056847 0.001200 NO Predicted change in Energy=-2.246692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.823538 2.002313 -1.542877 2 1 0 2.815410 1.686167 -1.284131 3 1 0 1.331337 1.392560 -2.268051 4 6 0 1.482816 3.330674 -1.416550 5 1 0 2.199546 4.020137 -1.008861 6 1 0 0.759505 3.763711 -2.076519 7 6 0 -0.789484 2.544089 0.095437 8 1 0 -1.796525 2.753335 -0.214201 9 6 0 -0.343667 1.223304 0.051975 10 1 0 -1.029846 0.470645 -0.289986 11 6 0 0.077612 3.583095 0.287567 12 1 0 -0.270926 4.593544 0.188183 13 1 0 0.947541 3.473296 0.899935 14 6 0 0.982279 0.895374 0.174765 15 1 0 1.640744 1.463959 0.787479 16 1 0 1.297695 -0.117210 0.015283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072710 0.000000 3 H 1.067679 1.804654 0.000000 4 C 1.377168 2.120788 2.122330 0.000000 5 H 2.120888 2.429501 3.040313 1.074835 0.000000 6 H 2.125903 3.028335 2.446637 1.070635 1.810901 7 C 3.131370 3.954048 3.377866 2.840453 3.511765 8 H 3.928647 4.853199 3.981650 3.540204 4.266715 9 C 2.801282 3.461096 2.866497 3.151764 3.926268 10 H 3.472397 4.153529 3.215253 3.970187 4.852282 11 C 2.982893 3.682948 3.591860 2.223136 2.524745 12 H 3.754707 4.488432 4.341271 2.691769 2.804450 13 H 2.983034 3.384215 3.809580 2.381799 2.347350 14 C 2.209825 2.472671 2.517218 2.951866 3.556241 15 H 2.398707 2.391816 3.071985 2.892631 3.173822 16 H 2.682676 2.691487 2.737545 3.737957 4.356586 6 7 8 9 10 6 H 0.000000 7 C 2.933298 0.000000 8 H 3.319997 1.074147 0.000000 9 C 3.493014 1.394674 2.126651 0.000000 10 H 4.151838 2.122615 2.409194 1.074371 0.000000 11 C 2.467084 1.366859 2.110133 2.408650 3.353711 12 H 2.622839 2.116075 2.423992 3.373776 4.219349 13 H 2.996494 2.127887 3.047875 2.729235 3.787068 14 C 3.653117 2.421508 3.365274 1.371403 2.108325 15 H 3.777291 2.748020 3.805348 2.129968 3.046252 16 H 4.441490 3.383084 4.226925 2.119526 2.419961 11 12 13 14 15 11 C 0.000000 12 H 1.073482 0.000000 13 H 1.069499 1.801724 0.000000 14 C 2.838132 3.904762 2.678201 0.000000 15 H 2.680304 3.715904 2.128524 1.064088 0.000000 16 H 3.905765 4.968065 3.714425 1.072496 1.792780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529778 0.659142 0.276418 2 1 0 2.076701 1.236527 -0.443449 3 1 0 1.403714 1.127674 1.227483 4 6 0 1.529337 -0.714755 0.181558 5 1 0 2.032089 -1.184244 -0.644330 6 1 0 1.450697 -1.313167 1.065853 7 6 0 -1.307848 -0.664619 0.308193 8 1 0 -1.864785 -1.142193 1.092754 9 6 0 -1.270628 0.729180 0.275694 10 1 0 -1.803059 1.265616 1.039257 11 6 0 -0.475850 -1.418241 -0.471638 12 1 0 -0.434537 -2.482031 -0.333767 13 1 0 -0.173346 -1.085741 -1.442082 14 6 0 -0.388209 1.418184 -0.516364 15 1 0 -0.078608 1.040582 -1.461798 16 1 0 -0.308341 2.483628 -0.423096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4253326 3.6208158 2.3485969 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 227.3683068846 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) = -231.602681640 A.U. after 13 cycles Convg = 0.6981D-08 -V/T = 2.0018 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 0.002015208 0.003985220 0.001793096 2 1 0.000318175 -0.001062704 0.001852354 3 1 -0.001829943 -0.001754004 -0.000997769 4 6 0.000538782 -0.000587503 -0.002737438 5 1 -0.001159297 -0.000007276 0.000473867 6 1 -0.000511731 -0.000122064 0.000352060 7 6 0.000573091 -0.002783082 0.002276049 8 1 0.000245619 0.000002072 -0.001046616 9 6 -0.000945988 -0.001459096 0.000564734 10 1 0.000074850 -0.000254046 -0.000479346 11 6 0.001540723 0.002218430 -0.000099957 12 1 0.000149871 0.000824879 -0.000362412 13 1 0.000842909 -0.001128212 0.000448463 14 6 -0.004537931 -0.000697060 -0.003411791 15 1 0.002701999 0.004365493 0.002504219 16 1 -0.000016337 -0.001541048 -0.001129512 ------------------------------------------------------------------- Cartesian Forces: Max 0.004537931 RMS 0.001724307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004998471 RMS 0.000778656 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03449 0.00132 0.00552 0.00790 0.00919 Eigenvalues --- 0.00973 0.01129 0.01636 0.01716 0.02021 Eigenvalues --- 0.02239 0.02380 0.02516 0.03089 0.03229 Eigenvalues --- 0.04776 0.07111 0.08212 0.08514 0.09878 Eigenvalues --- 0.09915 0.10863 0.11712 0.11874 0.12768 Eigenvalues --- 0.15118 0.15228 0.17172 0.28060 0.28149 Eigenvalues --- 0.30417 0.31014 0.31390 0.32237 0.32713 Eigenvalues --- 0.33654 0.39570 0.39915 0.40945 0.47312 Eigenvalues --- 0.48383 0.53075 Eigenvectors required to have negative eigenvalues: R4 R11 R12 R6 R7 1 -0.35770 -0.35370 -0.28402 -0.28294 -0.22724 R14 D50 D36 R8 R15 1 -0.22412 0.20383 -0.20100 -0.20019 -0.19541 RFO step: Lambda0=1.237137798D-05 Lambda=-8.35223112D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02845561 RMS(Int)= 0.00091694 Iteration 2 RMS(Cart)= 0.00072150 RMS(Int)= 0.00043907 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00043907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02713 0.00062 0.00000 0.00245 0.00271 2.02984 R2 2.01762 0.00259 0.00000 0.00656 0.00656 2.02418 R3 2.60247 -0.00161 0.00000 -0.00115 -0.00155 2.60092 R4 4.17596 0.00011 0.00000 -0.01033 -0.01068 4.16528 R5 4.53290 0.00008 0.00000 -0.02592 -0.02595 4.50695 R6 5.06952 0.00023 0.00000 -0.02522 -0.02542 5.04411 R7 4.67267 -0.00010 0.00000 -0.01769 -0.01775 4.65492 R8 4.75685 -0.00034 0.00000 -0.04981 -0.04949 4.70736 R9 2.03114 -0.00033 0.00000 -0.00292 -0.00252 2.02862 R10 2.02321 -0.00010 0.00000 -0.00103 -0.00061 2.02260 R11 4.20112 -0.00019 0.00000 -0.01246 -0.01318 4.18794 R12 5.08671 -0.00016 0.00000 -0.02250 -0.02264 5.06407 R13 4.50095 0.00008 0.00000 0.00849 0.00827 4.50921 R14 4.77108 -0.00053 0.00000 -0.05754 -0.05762 4.71345 R15 4.66211 0.00025 0.00000 0.02125 0.02138 4.68350 R16 2.02984 0.00007 0.00000 0.00065 0.00065 2.03049 R17 2.63555 -0.00070 0.00000 -0.00205 -0.00166 2.63390 R18 2.58299 0.00252 0.00000 0.00642 0.00685 2.58984 R19 2.03027 0.00028 0.00000 0.00004 0.00004 2.03031 R20 2.59158 -0.00139 0.00000 -0.00305 -0.00307 2.58851 R21 2.02859 0.00093 0.00000 0.00022 0.00068 2.02926 R22 2.02106 0.00058 0.00000 0.00019 0.00079 2.02184 R23 2.01083 0.00500 0.00000 0.01481 0.01464 2.02548 R24 2.02672 0.00106 0.00000 0.00290 0.00332 2.03004 A1 2.00620 0.00026 0.00000 0.00448 0.00396 2.01016 A2 2.08393 0.00017 0.00000 0.00503 0.00531 2.08924 A3 1.33870 -0.00004 0.00000 -0.02260 -0.02246 1.31624 A4 1.37790 -0.00076 0.00000 0.00839 0.00867 1.38657 A5 2.09337 -0.00017 0.00000 -0.00143 -0.00118 2.09219 A6 2.09041 0.00040 0.00000 -0.02126 -0.02109 2.06933 A7 1.42318 -0.00058 0.00000 -0.03947 -0.03899 1.38419 A8 1.89408 0.00067 0.00000 0.01216 0.01112 1.90520 A9 1.67952 -0.00073 0.00000 0.02513 0.02447 1.70399 A10 2.29202 0.00089 0.00000 0.01634 0.01475 2.30676 A11 0.71280 0.00142 0.00000 0.00993 0.00998 0.72278 A12 2.08121 0.00040 0.00000 0.00717 0.00704 2.08826 A13 2.09524 0.00006 0.00000 -0.00145 -0.00115 2.09410 A14 1.91369 -0.00073 0.00000 -0.00769 -0.00869 1.90500 A15 2.30286 -0.00050 0.00000 0.00043 -0.00141 2.30145 A16 1.77478 -0.00095 0.00000 -0.03583 -0.03609 1.73870 A17 2.00961 -0.00019 0.00000 0.00119 0.00103 2.01064 A18 1.47804 -0.00025 0.00000 -0.04457 -0.04412 1.43392 A19 1.31041 0.00006 0.00000 -0.00220 -0.00155 1.30886 A20 1.30526 0.00008 0.00000 0.03262 0.03311 1.33837 A21 2.00807 0.00047 0.00000 0.02771 0.02720 2.03527 A22 0.71617 0.00044 0.00000 0.00347 0.00361 0.71978 A23 2.06597 -0.00051 0.00000 -0.00312 -0.00330 2.06267 A24 2.07966 -0.00052 0.00000 -0.00635 -0.00645 2.07321 A25 2.11937 0.00098 0.00000 0.00486 0.00479 2.12416 A26 2.05918 0.00119 0.00000 0.00579 0.00593 2.06511 A27 2.13261 -0.00190 0.00000 -0.01279 -0.01324 2.11938 A28 2.06973 0.00067 0.00000 0.00556 0.00578 2.07551 A29 1.77922 0.00009 0.00000 -0.00146 -0.00193 1.77729 A30 0.74214 -0.00010 0.00000 0.00302 0.00297 0.74511 A31 2.20504 0.00005 0.00000 0.01064 0.00944 2.21448 A32 1.63324 -0.00035 0.00000 -0.03023 -0.02992 1.60331 A33 1.18980 0.00028 0.00000 0.02715 0.02774 1.21755 A34 1.66724 0.00022 0.00000 -0.02528 -0.02514 1.64210 A35 1.50286 -0.00029 0.00000 0.01316 0.01341 1.51627 A36 1.90855 0.00006 0.00000 0.01755 0.01663 1.92518 A37 2.09039 0.00035 0.00000 0.00206 0.00195 2.09234 A38 2.11582 -0.00086 0.00000 -0.00793 -0.00746 2.10836 A39 1.99735 0.00057 0.00000 0.00498 0.00474 2.00209 A40 1.75046 0.00117 0.00000 0.01834 0.01800 1.76846 A41 0.73989 0.00072 0.00000 0.00854 0.00848 0.74838 A42 2.19874 0.00135 0.00000 0.01971 0.01869 2.21743 A43 1.27666 -0.00026 0.00000 -0.02696 -0.02662 1.25004 A44 1.56698 -0.00079 0.00000 0.00484 0.00502 1.57200 A45 1.57075 0.00033 0.00000 0.03303 0.03318 1.60393 A46 1.94706 -0.00025 0.00000 -0.00744 -0.00759 1.93947 A47 1.57219 -0.00020 0.00000 -0.02906 -0.02904 1.54315 A48 2.12008 -0.00098 0.00000 -0.01279 -0.01277 2.10732 A49 2.09070 -0.00021 0.00000 0.00303 0.00343 2.09412 A50 1.99120 0.00124 0.00000 0.01061 0.01027 2.00147 D1 -0.05894 0.00007 0.00000 0.03892 0.03881 -0.02013 D2 2.60143 0.00063 0.00000 0.05528 0.05553 2.65696 D3 -1.90349 0.00050 0.00000 0.07209 0.07230 -1.83119 D4 -1.99847 0.00048 0.00000 0.10337 0.10367 -1.89481 D5 -1.44317 0.00047 0.00000 0.05972 0.05946 -1.38371 D6 -2.71247 -0.00058 0.00000 0.01920 0.01877 -2.69369 D7 -0.05210 -0.00001 0.00000 0.03556 0.03549 -0.01661 D8 1.72616 -0.00015 0.00000 0.05237 0.05227 1.77843 D9 1.63118 -0.00017 0.00000 0.08365 0.08363 1.71481 D10 2.18649 -0.00018 0.00000 0.04000 0.03942 2.22591 D11 1.72265 0.00026 0.00000 0.04265 0.04218 1.76483 D12 -1.90017 0.00082 0.00000 0.05901 0.05890 -1.84127 D13 -0.12191 0.00068 0.00000 0.07582 0.07567 -0.04624 D14 -0.21689 0.00066 0.00000 0.10710 0.10704 -0.10985 D15 0.33842 0.00065 0.00000 0.06345 0.06283 0.40125 D16 1.30633 -0.00038 0.00000 0.02684 0.02656 1.33289 D17 -2.31648 0.00019 0.00000 0.04320 0.04327 -2.27320 D18 -0.53822 0.00005 0.00000 0.06001 0.06005 -0.47817 D19 -0.63320 0.00003 0.00000 0.09129 0.09141 -0.54179 D20 -0.07790 0.00002 0.00000 0.04764 0.04721 -0.03069 D21 1.71569 -0.00024 0.00000 0.06925 0.06928 1.78497 D22 -1.90712 0.00033 0.00000 0.08561 0.08600 -1.82112 D23 -0.12886 0.00019 0.00000 0.10242 0.10277 -0.02609 D24 -0.22384 0.00017 0.00000 0.13369 0.13414 -0.08971 D25 0.33146 0.00016 0.00000 0.09004 0.08993 0.42139 D26 0.98162 0.00079 0.00000 -0.05888 -0.05888 0.92275 D27 -0.77431 0.00030 0.00000 -0.06341 -0.06299 -0.83730 D28 -0.00061 -0.00012 0.00000 -0.00245 -0.00247 -0.00309 D29 2.91557 -0.00025 0.00000 -0.00903 -0.00931 2.90626 D30 -2.93666 0.00023 0.00000 0.02402 0.02434 -2.91232 D31 -0.02047 0.00009 0.00000 0.01744 0.01750 -0.00297 D32 -1.92076 0.00032 0.00000 0.02889 0.02881 -1.89194 D33 -2.03909 0.00025 0.00000 0.05626 0.05686 -1.98224 D34 -1.48063 0.00031 0.00000 0.01931 0.01875 -1.46188 D35 0.06693 0.00014 0.00000 0.02028 0.02001 0.08694 D36 2.76727 0.00043 0.00000 0.01918 0.01917 2.78643 D37 1.01372 -0.00003 0.00000 0.00260 0.00221 1.01593 D38 0.89538 -0.00010 0.00000 0.02997 0.03026 0.92564 D39 1.45385 -0.00004 0.00000 -0.00698 -0.00786 1.44600 D40 3.00141 -0.00021 0.00000 -0.00602 -0.00659 2.99482 D41 -0.58144 0.00009 0.00000 -0.00711 -0.00743 -0.58888 D42 -1.03700 0.00031 0.00000 0.00410 0.00432 -1.03269 D43 -1.01650 -0.00021 0.00000 0.03280 0.03346 -0.98303 D44 -1.43752 -0.00007 0.00000 -0.01134 -0.01093 -1.44845 D45 0.57864 -0.00044 0.00000 -0.00167 -0.00155 0.57709 D46 -3.00989 -0.00003 0.00000 0.00324 0.00346 -3.00643 D47 1.87788 0.00024 0.00000 -0.00251 -0.00256 1.87531 D48 1.89839 -0.00028 0.00000 0.02619 0.02658 1.92497 D49 1.47736 -0.00015 0.00000 -0.01795 -0.01781 1.45955 D50 -2.78966 -0.00052 0.00000 -0.00827 -0.00843 -2.79809 D51 -0.09501 -0.00011 0.00000 -0.00337 -0.00342 -0.09843 Item Value Threshold Converged? Maximum Force 0.004998 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.120526 0.001800 NO RMS Displacement 0.028421 0.001200 NO Predicted change in Energy=-4.820047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.842279 2.010074 -1.524378 2 1 0 2.830863 1.720154 -1.220352 3 1 0 1.382035 1.369152 -2.248780 4 6 0 1.460986 3.329590 -1.435893 5 1 0 2.148559 4.056041 -1.046131 6 1 0 0.716816 3.717036 -2.100470 7 6 0 -0.781859 2.547285 0.110932 8 1 0 -1.784674 2.774451 -0.200979 9 6 0 -0.356480 1.221602 0.045423 10 1 0 -1.048611 0.481219 -0.311097 11 6 0 0.101264 3.578768 0.296286 12 1 0 -0.236113 4.594377 0.207711 13 1 0 0.976692 3.449099 0.897559 14 6 0 0.967522 0.889759 0.160281 15 1 0 1.623319 1.461480 0.786297 16 1 0 1.284977 -0.121094 -0.016960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074143 0.000000 3 H 1.071151 1.811068 0.000000 4 C 1.376349 2.124454 2.123755 0.000000 5 H 2.123325 2.439726 3.041923 1.073500 0.000000 6 H 2.124210 3.038312 2.444805 1.070311 1.810095 7 C 3.138301 3.938048 3.411551 2.834612 3.493207 8 H 3.935790 4.842917 4.024476 3.516746 4.222213 9 C 2.814339 3.465529 2.882287 3.152950 3.937100 10 H 3.488079 4.172771 3.232813 3.959352 4.851961 11 C 2.967617 3.633916 3.605571 2.216163 2.494251 12 H 3.741453 4.439242 4.365184 2.679789 2.747469 13 H 2.947170 3.303444 3.793406 2.386173 2.349379 14 C 2.204173 2.463278 2.491027 2.957035 3.588262 15 H 2.384977 2.356207 3.046052 2.907631 3.219537 16 H 2.669227 2.688514 2.685381 3.735180 4.387873 6 7 8 9 10 6 H 0.000000 7 C 2.916272 0.000000 8 H 3.279327 1.074491 0.000000 9 C 3.461793 1.393798 2.124098 0.000000 10 H 4.097450 2.125534 2.410981 1.074393 0.000000 11 C 2.478399 1.370482 2.109731 2.414268 3.359455 12 H 2.646791 2.120800 2.424294 3.378822 4.224617 13 H 3.021175 2.127100 3.047471 2.732256 3.790912 14 C 3.628684 2.410428 3.355169 1.369779 2.110426 15 H 3.773951 2.723963 3.783256 2.127449 3.050311 16 H 4.403983 3.377635 4.223838 2.121582 2.427949 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.069914 1.805117 0.000000 14 C 2.828369 3.895534 2.663435 0.000000 15 H 2.653238 3.688807 2.093117 1.071835 0.000000 16 H 3.897214 4.959825 3.698333 1.074251 1.806720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523383 0.686299 0.246342 2 1 0 2.038126 1.241831 -0.515371 3 1 0 1.404432 1.196554 1.180609 4 6 0 1.536447 -0.689595 0.213474 5 1 0 2.045568 -1.196921 -0.583909 6 1 0 1.443145 -1.247249 1.122255 7 6 0 -1.297001 -0.689212 0.294703 8 1 0 -1.835375 -1.188762 1.079008 9 6 0 -1.290632 0.704537 0.284991 10 1 0 -1.826010 1.222121 1.059457 11 6 0 -0.436767 -1.418854 -0.483655 12 1 0 -0.371544 -2.483078 -0.355964 13 1 0 -0.135434 -1.064686 -1.447231 14 6 0 -0.419413 1.409398 -0.502692 15 1 0 -0.111593 1.028277 -1.456015 16 1 0 -0.347426 2.476477 -0.401815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425364 3.6232145 2.3524994 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 227.5113500427 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) = -231.603153776 A.U. after 12 cycles Convg = 0.5064D-08 -V/T = 2.0018 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 0.000652148 0.000187097 0.000046812 2 1 -0.000304182 -0.000033663 0.000019557 3 1 0.000175387 -0.000002916 0.000250127 4 6 -0.000562813 -0.000692739 -0.000274809 5 1 -0.000117526 0.000246058 0.000369743 6 1 -0.000262068 0.000106336 -0.000207872 7 6 -0.000551611 0.000908984 -0.000374758 8 1 -0.000060531 -0.000013851 -0.000116200 9 6 -0.000090230 0.000090262 0.000315421 10 1 -0.000083673 0.000023688 0.000025553 11 6 -0.000052826 -0.001040470 -0.000176284 12 1 0.000022224 0.000313822 0.000018159 13 1 0.000696384 -0.000084522 0.000302195 14 6 0.000859189 0.000539885 0.000362122 15 1 -0.000404524 -0.000573197 -0.000375666 16 1 0.000084650 0.000025227 -0.000184102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040470 RMS 0.000379243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000639156 RMS 0.000159393 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03389 0.00104 0.00478 0.00856 0.00985 Eigenvalues --- 0.01122 0.01278 0.01614 0.01711 0.02015 Eigenvalues --- 0.02249 0.02387 0.02487 0.03101 0.03228 Eigenvalues --- 0.04860 0.07063 0.08308 0.08500 0.09860 Eigenvalues --- 0.09943 0.10894 0.11712 0.11861 0.12660 Eigenvalues --- 0.15113 0.15188 0.17404 0.28135 0.28307 Eigenvalues --- 0.30430 0.31167 0.31448 0.32301 0.32641 Eigenvalues --- 0.33649 0.39559 0.39933 0.40931 0.47308 Eigenvalues --- 0.48587 0.53087 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R6 R7 1 -0.35667 -0.35166 -0.28276 -0.26725 -0.21766 D36 R14 D50 R15 R8 1 -0.21123 -0.20681 0.20379 -0.19837 -0.18741 RFO step: Lambda0=2.052572336D-08 Lambda=-1.38764171D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02214961 RMS(Int)= 0.00052931 Iteration 2 RMS(Cart)= 0.00040571 RMS(Int)= 0.00028750 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00028750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02984 -0.00019 0.00000 -0.00135 -0.00113 2.02871 R2 2.02418 -0.00024 0.00000 -0.00123 -0.00111 2.02308 R3 2.60092 -0.00022 0.00000 -0.00081 -0.00094 2.59999 R4 4.16528 -0.00007 0.00000 -0.00227 -0.00256 4.16272 R5 4.50695 -0.00008 0.00000 -0.00407 -0.00414 4.50281 R6 5.04411 -0.00011 0.00000 -0.01127 -0.01134 5.03277 R7 4.65492 -0.00008 0.00000 0.01469 0.01455 4.66947 R8 4.70736 -0.00003 0.00000 -0.02556 -0.02533 4.68203 R9 2.02862 0.00021 0.00000 0.00149 0.00180 2.03042 R10 2.02260 0.00032 0.00000 0.00209 0.00235 2.02495 R11 4.18794 -0.00001 0.00000 -0.00065 -0.00108 4.18686 R12 5.06407 0.00003 0.00000 0.00074 0.00067 5.06474 R13 4.50921 0.00000 0.00000 0.00942 0.00929 4.51850 R14 4.71345 -0.00011 0.00000 -0.03007 -0.03021 4.68324 R15 4.68350 -0.00003 0.00000 0.02484 0.02491 4.70841 R16 2.03049 0.00009 0.00000 0.00001 0.00001 2.03050 R17 2.63390 0.00021 0.00000 0.00137 0.00150 2.63540 R18 2.58984 -0.00045 0.00000 -0.00201 -0.00190 2.58793 R19 2.03031 0.00003 0.00000 0.00022 0.00022 2.03053 R20 2.58851 0.00062 0.00000 0.00169 0.00172 2.59023 R21 2.02926 0.00021 0.00000 0.00193 0.00222 2.03148 R22 2.02184 0.00061 0.00000 0.00403 0.00443 2.02627 R23 2.02548 -0.00064 0.00000 -0.00498 -0.00476 2.02072 R24 2.03004 0.00013 0.00000 0.00050 0.00074 2.03078 A1 2.01016 -0.00010 0.00000 -0.00170 -0.00186 2.00830 A2 2.08924 0.00004 0.00000 0.00069 0.00076 2.09000 A3 1.31624 0.00001 0.00000 -0.00735 -0.00713 1.30912 A4 1.38657 0.00005 0.00000 0.02274 0.02298 1.40955 A5 2.09219 0.00009 0.00000 0.00232 0.00249 2.09468 A6 2.06933 -0.00010 0.00000 -0.01781 -0.01802 2.05131 A7 1.38419 -0.00002 0.00000 -0.02728 -0.02705 1.35714 A8 1.90520 -0.00018 0.00000 0.00004 -0.00049 1.90470 A9 1.70399 0.00001 0.00000 0.01976 0.01953 1.72352 A10 2.30676 -0.00014 0.00000 0.00079 -0.00025 2.30652 A11 0.72278 -0.00012 0.00000 0.00014 0.00020 0.72299 A12 2.08826 -0.00002 0.00000 0.00241 0.00239 2.09065 A13 2.09410 0.00000 0.00000 0.00018 0.00039 2.09449 A14 1.90500 0.00016 0.00000 -0.00140 -0.00196 1.90304 A15 2.30145 0.00022 0.00000 0.00228 0.00101 2.30246 A16 1.73870 -0.00004 0.00000 -0.02404 -0.02421 1.71449 A17 2.01064 0.00004 0.00000 -0.00062 -0.00074 2.00990 A18 1.43392 -0.00021 0.00000 -0.03383 -0.03352 1.40040 A19 1.30886 -0.00009 0.00000 0.00215 0.00249 1.31135 A20 1.33837 -0.00003 0.00000 0.02821 0.02848 1.36685 A21 2.03527 0.00009 0.00000 0.02001 0.01971 2.05498 A22 0.71978 0.00017 0.00000 0.00033 0.00043 0.72020 A23 2.06267 0.00022 0.00000 0.00310 0.00305 2.06572 A24 2.07321 0.00026 0.00000 0.00455 0.00456 2.07777 A25 2.12416 -0.00048 0.00000 -0.00770 -0.00772 2.11645 A26 2.06511 -0.00017 0.00000 -0.00069 -0.00070 2.06441 A27 2.11938 0.00019 0.00000 0.00049 0.00040 2.11977 A28 2.07551 -0.00002 0.00000 0.00044 0.00050 2.07601 A29 1.77729 0.00018 0.00000 -0.00778 -0.00808 1.76920 A30 0.74511 0.00012 0.00000 0.00107 0.00107 0.74618 A31 2.21448 0.00027 0.00000 0.00047 -0.00048 2.21399 A32 1.60331 -0.00017 0.00000 -0.02084 -0.02060 1.58272 A33 1.21755 -0.00005 0.00000 0.01978 0.02011 1.23766 A34 1.64210 -0.00001 0.00000 -0.02755 -0.02749 1.61461 A35 1.51627 -0.00001 0.00000 0.01785 0.01802 1.53429 A36 1.92518 0.00000 0.00000 0.00835 0.00779 1.93297 A37 2.09234 -0.00014 0.00000 0.00150 0.00139 2.09374 A38 2.10836 0.00007 0.00000 0.00122 0.00157 2.10993 A39 2.00209 0.00006 0.00000 -0.00118 -0.00133 2.00076 A40 1.76846 -0.00005 0.00000 0.00774 0.00753 1.77599 A41 0.74838 -0.00010 0.00000 0.00011 0.00008 0.74846 A42 2.21743 -0.00009 0.00000 0.00381 0.00320 2.22063 A43 1.25004 0.00003 0.00000 -0.01550 -0.01527 1.23476 A44 1.57200 -0.00001 0.00000 0.01115 0.01135 1.58335 A45 1.60393 0.00005 0.00000 0.02321 0.02334 1.62727 A46 1.93947 0.00003 0.00000 -0.00142 -0.00194 1.93753 A47 1.54315 -0.00012 0.00000 -0.02196 -0.02189 1.52126 A48 2.10732 0.00015 0.00000 0.00227 0.00244 2.10975 A49 2.09412 0.00002 0.00000 -0.00135 -0.00134 2.09279 A50 2.00147 -0.00017 0.00000 -0.00181 -0.00194 1.99953 D1 -0.02013 -0.00003 0.00000 0.02330 0.02327 0.00314 D2 2.65696 0.00001 0.00000 0.02791 0.02806 2.68502 D3 -1.83119 0.00001 0.00000 0.04403 0.04420 -1.78699 D4 -1.89481 0.00013 0.00000 0.07287 0.07309 -1.82172 D5 -1.38371 0.00010 0.00000 0.03383 0.03362 -1.35009 D6 -2.69369 -0.00008 0.00000 0.02061 0.02040 -2.67329 D7 -0.01661 -0.00003 0.00000 0.02522 0.02519 0.00858 D8 1.77843 -0.00004 0.00000 0.04134 0.04133 1.81976 D9 1.71481 0.00009 0.00000 0.07018 0.07022 1.78503 D10 2.22591 0.00005 0.00000 0.03114 0.03075 2.25667 D11 1.76483 -0.00009 0.00000 0.03555 0.03528 1.80010 D12 -1.84127 -0.00005 0.00000 0.04016 0.04006 -1.80121 D13 -0.04624 -0.00005 0.00000 0.05628 0.05620 0.00997 D14 -0.10985 0.00007 0.00000 0.08512 0.08509 -0.02476 D15 0.40125 0.00004 0.00000 0.04608 0.04563 0.44688 D16 1.33289 -0.00001 0.00000 0.02581 0.02588 1.35877 D17 -2.27320 0.00003 0.00000 0.03042 0.03067 -2.24254 D18 -0.47817 0.00003 0.00000 0.04654 0.04681 -0.43136 D19 -0.54179 0.00015 0.00000 0.07538 0.07570 -0.46609 D20 -0.03069 0.00012 0.00000 0.03634 0.03623 0.00555 D21 1.78497 -0.00002 0.00000 0.06037 0.06022 1.84519 D22 -1.82112 0.00002 0.00000 0.06498 0.06500 -1.75612 D23 -0.02609 0.00002 0.00000 0.08110 0.08114 0.05506 D24 -0.08971 0.00014 0.00000 0.10994 0.11003 0.02033 D25 0.42139 0.00011 0.00000 0.07090 0.07057 0.49196 D26 0.92275 -0.00010 0.00000 -0.04634 -0.04638 0.87636 D27 -0.83730 -0.00036 0.00000 -0.05749 -0.05744 -0.89474 D28 -0.00309 0.00001 0.00000 0.00332 0.00331 0.00022 D29 2.90626 0.00001 0.00000 0.00458 0.00434 2.91060 D30 -2.91232 -0.00005 0.00000 0.00293 0.00319 -2.90913 D31 -0.00297 -0.00005 0.00000 0.00418 0.00421 0.00124 D32 -1.89194 0.00001 0.00000 0.01121 0.01117 -1.88077 D33 -1.98224 0.00016 0.00000 0.03844 0.03874 -1.94350 D34 -1.46188 0.00004 0.00000 0.00159 0.00124 -1.46064 D35 0.08694 0.00001 0.00000 0.00650 0.00632 0.09326 D36 2.78643 0.00002 0.00000 0.01025 0.01027 2.79671 D37 1.01593 0.00006 0.00000 0.01141 0.01109 1.02702 D38 0.92564 0.00021 0.00000 0.03864 0.03865 0.96429 D39 1.44600 0.00009 0.00000 0.00178 0.00116 1.44715 D40 2.99482 0.00006 0.00000 0.00670 0.00623 3.00105 D41 -0.58888 0.00007 0.00000 0.01044 0.01019 -0.57869 D42 -1.03269 -0.00004 0.00000 0.00111 0.00135 -1.03134 D43 -0.98303 0.00000 0.00000 0.02373 0.02390 -0.95913 D44 -1.44845 -0.00002 0.00000 -0.00855 -0.00810 -1.45655 D45 0.57709 0.00011 0.00000 0.00622 0.00646 0.58355 D46 -3.00643 0.00008 0.00000 0.00346 0.00379 -3.00265 D47 1.87531 -0.00006 0.00000 0.00223 0.00223 1.87754 D48 1.92497 -0.00002 0.00000 0.02484 0.02478 1.94975 D49 1.45955 -0.00004 0.00000 -0.00743 -0.00723 1.45233 D50 -2.79809 0.00009 0.00000 0.00733 0.00734 -2.79075 D51 -0.09843 0.00007 0.00000 0.00457 0.00466 -0.09377 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.091859 0.001800 NO RMS Displacement 0.022153 0.001200 NO Predicted change in Energy=-7.633256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859061 2.013781 -1.512926 2 1 0 2.847736 1.753370 -1.185495 3 1 0 1.430645 1.349402 -2.234847 4 6 0 1.441779 3.323308 -1.449783 5 1 0 2.108426 4.078479 -1.075958 6 1 0 0.682181 3.676492 -2.117996 7 6 0 -0.782079 2.556631 0.114540 8 1 0 -1.783865 2.794046 -0.193026 9 6 0 -0.363052 1.228645 0.038660 10 1 0 -1.059067 0.495142 -0.324813 11 6 0 0.113690 3.574721 0.305728 12 1 0 -0.211372 4.596760 0.232059 13 1 0 0.996012 3.427847 0.897057 14 6 0 0.959747 0.888355 0.153522 15 1 0 1.616435 1.444650 0.788136 16 1 0 1.271298 -0.122633 -0.035410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073547 0.000000 3 H 1.070566 1.808999 0.000000 4 C 1.375853 2.123975 2.124325 0.000000 5 H 2.125112 2.442275 3.041427 1.074452 0.000000 6 H 2.125032 3.042628 2.447284 1.071557 1.811523 7 C 3.149436 3.938385 3.445747 2.824968 3.476827 8 H 3.952450 4.849715 4.072973 3.502048 4.192764 9 C 2.821638 3.476069 2.898408 3.140142 3.933463 10 H 3.497619 4.193688 3.252177 3.939328 4.841232 11 C 2.964853 3.607780 3.625044 2.215592 2.478266 12 H 3.742118 4.410495 4.396269 2.680146 2.713114 13 H 2.924458 3.251120 3.783869 2.391087 2.356602 14 C 2.202816 2.470977 2.477624 2.954986 3.606658 15 H 2.382784 2.346621 3.030184 2.927139 3.264039 16 H 2.663228 2.706888 2.651378 3.728810 4.408272 6 7 8 9 10 6 H 0.000000 7 C 2.895230 0.000000 8 H 3.250477 1.074494 0.000000 9 C 3.425731 1.394593 2.126704 0.000000 10 H 4.045792 2.125908 2.414054 1.074511 0.000000 11 C 2.491581 1.369476 2.111617 2.408876 3.355107 12 H 2.677328 2.121708 2.429652 3.377071 4.225158 13 H 3.041522 2.129074 3.052491 2.724039 3.783790 14 C 3.607013 2.412182 3.358446 1.370688 2.111641 15 H 3.781474 2.728205 3.787557 2.127614 3.049349 16 H 4.372365 3.378949 4.226805 2.121919 2.428168 11 12 13 14 15 11 C 0.000000 12 H 1.075015 0.000000 13 H 1.072256 1.807306 0.000000 14 C 2.820557 3.889724 2.646352 0.000000 15 H 2.651068 3.685905 2.080831 1.069317 0.000000 16 H 3.889326 4.954041 3.681193 1.074642 1.803808 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544415 0.657532 0.225647 2 1 0 2.064079 1.172911 -0.559743 3 1 0 1.453585 1.202091 1.142879 4 6 0 1.513709 -0.717941 0.235896 5 1 0 2.012269 -1.268738 -0.540318 6 1 0 1.390951 -1.244324 1.161146 7 6 0 -1.310328 -0.671036 0.291205 8 1 0 -1.857388 -1.168845 1.070595 9 6 0 -1.275660 0.723124 0.292833 10 1 0 -1.797588 1.244466 1.074094 11 6 0 -0.462024 -1.402151 -0.497031 12 1 0 -0.415351 -2.470656 -0.388522 13 1 0 -0.147316 -1.035951 -1.454418 14 6 0 -0.393873 1.417581 -0.493911 15 1 0 -0.102229 1.044391 -1.452615 16 1 0 -0.298452 2.482000 -0.380933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4492136 3.6235809 2.3571152 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 227.5850335062 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) = -231.603189282 A.U. after 12 cycles Convg = 0.8507D-08 -V/T = 2.0018 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 -0.000218657 -0.000005003 0.000011684 2 1 0.000232327 0.000068933 0.000092753 3 1 -0.000186900 0.000004834 -0.000195084 4 6 -0.000126448 0.000946413 0.000138424 5 1 -0.000368691 -0.000383584 -0.000092426 6 1 0.000443071 -0.000199781 0.000370505 7 6 0.000610282 -0.000862949 -0.000046131 8 1 0.000108202 0.000043156 0.000038789 9 6 -0.000132348 -0.000250406 0.000325136 10 1 0.000110149 -0.000033039 -0.000018695 11 6 0.000857979 0.001289628 0.000127655 12 1 0.000245205 -0.000462569 -0.000020425 13 1 -0.000985025 0.000148170 -0.000687165 14 6 -0.001025675 -0.001174114 -0.000739628 15 1 0.000588963 0.000700218 0.000666517 16 1 -0.000152434 0.000170094 0.000028091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289628 RMS 0.000491270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001001800 RMS 0.000207310 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03423 0.00124 0.00437 0.00880 0.01040 Eigenvalues --- 0.01150 0.01273 0.01481 0.01710 0.02018 Eigenvalues --- 0.02255 0.02392 0.02500 0.03091 0.03234 Eigenvalues --- 0.04884 0.07099 0.08247 0.08655 0.09843 Eigenvalues --- 0.09991 0.10927 0.11667 0.11862 0.12636 Eigenvalues --- 0.15146 0.15196 0.17574 0.28100 0.28456 Eigenvalues --- 0.30423 0.31197 0.31558 0.32379 0.32571 Eigenvalues --- 0.33718 0.39549 0.39943 0.40917 0.47283 Eigenvalues --- 0.48678 0.53094 Eigenvectors required to have negative eigenvalues: R4 R11 R12 R6 R7 1 -0.35684 -0.35065 -0.27680 -0.27210 -0.22189 D36 D50 R14 R8 R15 1 -0.21169 0.20617 -0.20149 -0.18854 -0.18841 RFO step: Lambda0=2.543112291D-07 Lambda=-3.98394496D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00465768 RMS(Int)= 0.00002070 Iteration 2 RMS(Cart)= 0.00001635 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02871 0.00014 0.00000 0.00050 0.00050 2.02921 R2 2.02308 0.00024 0.00000 0.00040 0.00039 2.02346 R3 2.59999 0.00028 0.00000 -0.00002 -0.00003 2.59995 R4 4.16272 0.00018 0.00000 0.01176 0.01176 4.17448 R5 4.50281 0.00021 0.00000 0.00498 0.00498 4.50779 R6 5.03277 0.00008 0.00000 0.01446 0.01446 5.04723 R7 4.66947 0.00009 0.00000 0.00434 0.00434 4.67381 R8 4.68203 0.00001 0.00000 0.01240 0.01242 4.69445 R9 2.03042 -0.00032 0.00000 -0.00139 -0.00138 2.02904 R10 2.02495 -0.00054 0.00000 -0.00179 -0.00178 2.02317 R11 4.18686 -0.00013 0.00000 -0.00932 -0.00934 4.17752 R12 5.06474 -0.00023 0.00000 -0.01242 -0.01242 5.05232 R13 4.51850 -0.00019 0.00000 -0.00967 -0.00967 4.50883 R14 4.68324 -0.00025 0.00000 -0.00761 -0.00762 4.67562 R15 4.70841 -0.00007 0.00000 -0.01015 -0.01014 4.69827 R16 2.03050 -0.00010 0.00000 -0.00005 -0.00005 2.03045 R17 2.63540 -0.00003 0.00000 -0.00022 -0.00021 2.63518 R18 2.58793 0.00058 0.00000 0.00105 0.00105 2.58899 R19 2.03053 -0.00004 0.00000 -0.00010 -0.00010 2.03043 R20 2.59023 -0.00054 0.00000 -0.00141 -0.00141 2.58882 R21 2.03148 -0.00030 0.00000 -0.00170 -0.00168 2.02980 R22 2.02627 -0.00100 0.00000 -0.00313 -0.00312 2.02315 R23 2.02072 0.00091 0.00000 0.00320 0.00321 2.02392 R24 2.03078 -0.00031 0.00000 -0.00093 -0.00092 2.02986 A1 2.00830 0.00011 0.00000 0.00192 0.00192 2.01021 A2 2.09000 -0.00001 0.00000 -0.00046 -0.00046 2.08955 A3 1.30912 -0.00008 0.00000 -0.00151 -0.00150 1.30761 A4 1.40955 -0.00008 0.00000 -0.00409 -0.00409 1.40546 A5 2.09468 -0.00012 0.00000 -0.00059 -0.00059 2.09409 A6 2.05131 0.00009 0.00000 0.00182 0.00181 2.05312 A7 1.35714 -0.00002 0.00000 0.00374 0.00374 1.36088 A8 1.90470 0.00027 0.00000 0.00094 0.00092 1.90563 A9 1.72352 0.00005 0.00000 -0.00203 -0.00203 1.72149 A10 2.30652 0.00019 0.00000 -0.00048 -0.00050 2.30602 A11 0.72299 0.00014 0.00000 -0.00097 -0.00097 0.72202 A12 2.09065 0.00006 0.00000 -0.00087 -0.00087 2.08978 A13 2.09449 -0.00004 0.00000 -0.00023 -0.00022 2.09427 A14 1.90304 -0.00016 0.00000 0.00132 0.00130 1.90434 A15 2.30246 -0.00021 0.00000 0.00182 0.00177 2.30423 A16 1.71449 0.00008 0.00000 0.00536 0.00535 1.71984 A17 2.00990 -0.00003 0.00000 0.00042 0.00041 2.01031 A18 1.40040 0.00011 0.00000 0.00428 0.00429 1.40469 A19 1.31135 0.00004 0.00000 -0.00351 -0.00349 1.30786 A20 1.36685 0.00011 0.00000 -0.00445 -0.00443 1.36242 A21 2.05498 -0.00008 0.00000 -0.00134 -0.00136 2.05362 A22 0.72020 -0.00023 0.00000 0.00099 0.00099 0.72120 A23 2.06572 -0.00025 0.00000 -0.00179 -0.00179 2.06392 A24 2.07777 -0.00037 0.00000 -0.00273 -0.00273 2.07504 A25 2.11645 0.00062 0.00000 0.00432 0.00432 2.12076 A26 2.06441 0.00023 0.00000 -0.00022 -0.00021 2.06420 A27 2.11977 -0.00030 0.00000 0.00010 0.00009 2.11986 A28 2.07601 0.00004 0.00000 -0.00056 -0.00056 2.07545 A29 1.76920 -0.00023 0.00000 0.00313 0.00312 1.77232 A30 0.74618 -0.00015 0.00000 0.00097 0.00098 0.74716 A31 2.21399 -0.00030 0.00000 0.00283 0.00279 2.21678 A32 1.58272 0.00015 0.00000 0.00237 0.00238 1.58510 A33 1.23766 0.00009 0.00000 -0.00433 -0.00431 1.23334 A34 1.61461 -0.00002 0.00000 0.00723 0.00723 1.62184 A35 1.53429 0.00003 0.00000 -0.00566 -0.00565 1.52864 A36 1.93297 0.00002 0.00000 -0.00050 -0.00052 1.93245 A37 2.09374 0.00018 0.00000 -0.00002 -0.00002 2.09372 A38 2.10993 -0.00009 0.00000 -0.00096 -0.00095 2.10898 A39 2.00076 -0.00008 0.00000 0.00032 0.00031 2.00107 A40 1.77599 0.00005 0.00000 -0.00250 -0.00251 1.77348 A41 0.74846 0.00009 0.00000 -0.00076 -0.00076 0.74770 A42 2.22063 0.00007 0.00000 -0.00257 -0.00258 2.21804 A43 1.23476 -0.00006 0.00000 -0.00134 -0.00134 1.23342 A44 1.58335 0.00000 0.00000 0.00095 0.00095 1.58430 A45 1.62727 -0.00004 0.00000 -0.00381 -0.00381 1.62346 A46 1.93753 -0.00007 0.00000 -0.00402 -0.00404 1.93350 A47 1.52126 0.00010 0.00000 0.00516 0.00515 1.52641 A48 2.10975 -0.00020 0.00000 -0.00132 -0.00133 2.10842 A49 2.09279 0.00002 0.00000 0.00104 0.00105 2.09384 A50 1.99953 0.00020 0.00000 0.00175 0.00174 2.00127 D1 0.00314 0.00000 0.00000 -0.00313 -0.00313 0.00002 D2 2.68502 -0.00003 0.00000 -0.00470 -0.00469 2.68033 D3 -1.78699 0.00006 0.00000 -0.00455 -0.00454 -1.79154 D4 -1.82172 -0.00006 0.00000 -0.01043 -0.01044 -1.83216 D5 -1.35009 -0.00009 0.00000 -0.00203 -0.00204 -1.35212 D6 -2.67329 0.00001 0.00000 -0.00573 -0.00574 -2.67903 D7 0.00858 -0.00001 0.00000 -0.00730 -0.00730 0.00128 D8 1.81976 0.00008 0.00000 -0.00715 -0.00715 1.81261 D9 1.78503 -0.00005 0.00000 -0.01304 -0.01304 1.77199 D10 2.25667 -0.00007 0.00000 -0.00463 -0.00465 2.25202 D11 1.80010 0.00008 0.00000 -0.00720 -0.00721 1.79289 D12 -1.80121 0.00006 0.00000 -0.00877 -0.00878 -1.80998 D13 0.00997 0.00014 0.00000 -0.00863 -0.00863 0.00134 D14 -0.02476 0.00002 0.00000 -0.01451 -0.01452 -0.03928 D15 0.44688 -0.00001 0.00000 -0.00611 -0.00612 0.44075 D16 1.35877 -0.00007 0.00000 -0.00599 -0.00600 1.35278 D17 -2.24254 -0.00009 0.00000 -0.00757 -0.00756 -2.25010 D18 -0.43136 0.00000 0.00000 -0.00742 -0.00741 -0.43877 D19 -0.46609 -0.00013 0.00000 -0.01330 -0.01330 -0.47939 D20 0.00555 -0.00015 0.00000 -0.00490 -0.00491 0.00064 D21 1.84519 0.00002 0.00000 -0.01055 -0.01054 1.83465 D22 -1.75612 0.00000 0.00000 -0.01212 -0.01211 -1.76823 D23 0.05506 0.00009 0.00000 -0.01197 -0.01196 0.04310 D24 0.02033 -0.00004 0.00000 -0.01785 -0.01785 0.00248 D25 0.49196 -0.00006 0.00000 -0.00945 -0.00945 0.48251 D26 0.87636 0.00003 0.00000 0.00481 0.00480 0.88117 D27 -0.89474 0.00037 0.00000 0.01162 0.01161 -0.88314 D28 0.00022 0.00004 0.00000 0.00041 0.00040 0.00063 D29 2.91060 -0.00008 0.00000 -0.00301 -0.00303 2.90757 D30 -2.90913 0.00010 0.00000 0.00180 0.00180 -2.90734 D31 0.00124 -0.00003 0.00000 -0.00162 -0.00163 -0.00039 D32 -1.88077 0.00004 0.00000 0.00064 0.00064 -1.88013 D33 -1.94350 -0.00012 0.00000 -0.00598 -0.00599 -1.94949 D34 -1.46064 -0.00002 0.00000 0.00308 0.00307 -1.45757 D35 0.09326 0.00001 0.00000 0.00071 0.00070 0.09396 D36 2.79671 0.00000 0.00000 -0.00095 -0.00095 2.79575 D37 1.02702 0.00000 0.00000 -0.00063 -0.00063 1.02639 D38 0.96429 -0.00016 0.00000 -0.00725 -0.00726 0.95703 D39 1.44715 -0.00006 0.00000 0.00181 0.00179 1.44895 D40 3.00105 -0.00003 0.00000 -0.00056 -0.00057 3.00048 D41 -0.57869 -0.00004 0.00000 -0.00222 -0.00223 -0.58091 D42 -1.03134 0.00019 0.00000 0.00541 0.00541 -1.02593 D43 -0.95913 0.00017 0.00000 0.00359 0.00359 -0.95554 D44 -1.45655 0.00015 0.00000 0.00733 0.00732 -1.44923 D45 0.58355 -0.00003 0.00000 -0.00074 -0.00073 0.58282 D46 -3.00265 0.00007 0.00000 0.00351 0.00351 -2.99914 D47 1.87754 0.00009 0.00000 0.00201 0.00201 1.87954 D48 1.94975 0.00007 0.00000 0.00019 0.00019 1.94993 D49 1.45233 0.00005 0.00000 0.00393 0.00392 1.45624 D50 -2.79075 -0.00013 0.00000 -0.00414 -0.00413 -2.79489 D51 -0.09377 -0.00003 0.00000 0.00011 0.00011 -0.09366 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.017586 0.001800 NO RMS Displacement 0.004655 0.001200 NO Predicted change in Energy=-1.986552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856169 2.015767 -1.515479 2 1 0 2.844535 1.750796 -1.189903 3 1 0 1.422420 1.355603 -2.238384 4 6 0 1.443801 3.326546 -1.446660 5 1 0 2.112801 4.076123 -1.067906 6 1 0 0.688567 3.685798 -2.115073 7 6 0 -0.779604 2.554029 0.114142 8 1 0 -1.781084 2.790000 -0.195436 9 6 0 -0.362386 1.225342 0.042799 10 1 0 -1.059104 0.491922 -0.319337 11 6 0 0.113521 3.575947 0.301230 12 1 0 -0.214207 4.595860 0.223020 13 1 0 0.993660 3.433914 0.893999 14 6 0 0.959478 0.883963 0.156293 15 1 0 1.618296 1.444100 0.788178 16 1 0 1.270713 -0.126716 -0.032034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073813 0.000000 3 H 1.070770 1.810497 0.000000 4 C 1.375836 2.123904 2.124123 0.000000 5 H 2.123970 2.440792 3.041032 1.073724 0.000000 6 H 2.124102 3.041113 2.446130 1.070614 1.810347 7 C 3.145265 3.934475 3.437952 2.824254 3.475632 8 H 3.946082 4.844095 4.061227 3.500475 4.192572 9 C 2.824003 3.475629 2.899362 3.145768 3.935375 10 H 3.500240 4.192976 3.253713 3.945945 4.844362 11 C 2.961658 3.607366 3.618395 2.210648 2.474234 12 H 3.737073 4.409834 4.385923 2.673571 2.711381 13 H 2.925858 3.255959 3.783522 2.385967 2.348187 14 C 2.209040 2.473273 2.484198 2.961459 3.608144 15 H 2.385418 2.347451 3.034185 2.927209 3.258394 16 H 2.670880 2.709728 2.662380 3.735792 4.409762 6 7 8 9 10 6 H 0.000000 7 C 2.899280 0.000000 8 H 3.253711 1.074469 0.000000 9 C 3.437260 1.394479 2.125468 0.000000 10 H 4.059539 2.125632 2.412005 1.074459 0.000000 11 C 2.486215 1.370033 2.110431 2.412182 3.357285 12 H 2.666438 2.121462 2.427208 3.378584 4.224963 13 H 3.034969 2.127637 3.049705 2.727856 3.786997 14 C 3.617012 2.411495 3.356691 1.369944 2.110592 15 H 3.783975 2.726938 3.786123 2.127569 3.049870 16 H 4.383287 3.378101 4.224618 2.121479 2.427613 11 12 13 14 15 11 C 0.000000 12 H 1.074125 0.000000 13 H 1.070604 1.805346 0.000000 14 C 2.825496 3.893606 2.654737 0.000000 15 H 2.654476 3.689317 2.088236 1.071015 0.000000 16 H 3.893568 4.957092 3.689496 1.074154 1.805831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529950 0.687116 0.229565 2 1 0 2.037848 1.218497 -0.553218 3 1 0 1.425326 1.223267 1.150512 4 6 0 1.529557 -0.688719 0.231087 5 1 0 2.037054 -1.222292 -0.550342 6 1 0 1.423470 -1.222861 1.152853 7 6 0 -1.294062 -0.696333 0.290524 8 1 0 -1.829168 -1.204810 1.071290 9 6 0 -1.293368 0.698146 0.290718 10 1 0 -1.827396 1.207194 1.071838 11 6 0 -0.429203 -1.412713 -0.494211 12 1 0 -0.359741 -2.478609 -0.381143 13 1 0 -0.123830 -1.044395 -1.451960 14 6 0 -0.427068 1.412783 -0.493861 15 1 0 -0.123513 1.043841 -1.452406 16 1 0 -0.354888 2.478481 -0.380352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446257 3.6240421 2.3543802 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 227.5499076862 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) = -231.603208019 A.U. after 12 cycles Convg = 0.4766D-08 -V/T = 2.0018 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 0.000109184 0.000105768 -0.000077118 2 1 -0.000032464 -0.000033816 -0.000032079 3 1 -0.000017612 -0.000021015 0.000000543 4 6 0.000149560 -0.000113489 0.000097745 5 1 -0.000015942 0.000046624 0.000012625 6 1 -0.000115340 0.000043214 -0.000057384 7 6 -0.000051236 0.000148356 0.000002047 8 1 -0.000030411 0.000001649 0.000044056 9 6 0.000085432 0.000051511 -0.000131804 10 1 -0.000025262 -0.000009326 0.000044328 11 6 -0.000138446 -0.000260702 -0.000040988 12 1 -0.000025060 0.000111639 -0.000066474 13 1 0.000103518 -0.000030975 0.000083733 14 6 0.000047139 0.000158216 0.000227801 15 1 -0.000082810 -0.000109322 -0.000102639 16 1 0.000039748 -0.000088333 -0.000004393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260702 RMS 0.000091208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139797 RMS 0.000034560 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03465 0.00059 0.00444 0.00898 0.01047 Eigenvalues --- 0.01197 0.01285 0.01455 0.01710 0.02017 Eigenvalues --- 0.02232 0.02398 0.02532 0.03120 0.03240 Eigenvalues --- 0.04891 0.07188 0.08263 0.08664 0.09846 Eigenvalues --- 0.09987 0.10932 0.11651 0.11868 0.12665 Eigenvalues --- 0.15133 0.15205 0.17605 0.28106 0.28467 Eigenvalues --- 0.30498 0.31200 0.31585 0.32387 0.32583 Eigenvalues --- 0.33712 0.39549 0.39945 0.40921 0.47289 Eigenvalues --- 0.48715 0.53094 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R12 R7 1 -0.35881 -0.34813 -0.27492 -0.27213 -0.22159 D36 D50 R14 R8 R15 1 -0.21176 0.20666 -0.19766 -0.19013 -0.18319 RFO step: Lambda0=5.083472857D-08 Lambda=-3.09457172D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354954 RMS(Int)= 0.00001544 Iteration 2 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02921 -0.00003 0.00000 -0.00026 -0.00026 2.02896 R2 2.02346 0.00000 0.00000 -0.00010 -0.00010 2.02336 R3 2.59995 -0.00003 0.00000 -0.00008 -0.00009 2.59986 R4 4.17448 0.00001 0.00000 0.00366 0.00365 4.17813 R5 4.50779 -0.00003 0.00000 0.00207 0.00208 4.50986 R6 5.04723 0.00003 0.00000 0.00648 0.00647 5.05370 R7 4.67381 0.00000 0.00000 0.00176 0.00176 4.67557 R8 4.69445 0.00004 0.00000 0.00662 0.00663 4.70108 R9 2.02904 0.00001 0.00000 0.00011 0.00011 2.02916 R10 2.02317 0.00012 0.00000 0.00082 0.00082 2.02399 R11 4.17752 0.00002 0.00000 -0.00446 -0.00446 4.17306 R12 5.05232 0.00002 0.00000 -0.00831 -0.00831 5.04400 R13 4.50883 0.00000 0.00000 -0.00321 -0.00321 4.50561 R14 4.67562 0.00001 0.00000 -0.00091 -0.00092 4.67471 R15 4.69827 0.00001 0.00000 -0.00918 -0.00918 4.68909 R16 2.03045 0.00002 0.00000 -0.00001 -0.00001 2.03044 R17 2.63518 0.00002 0.00000 -0.00008 -0.00007 2.63511 R18 2.58899 -0.00013 0.00000 -0.00030 -0.00029 2.58870 R19 2.03043 0.00001 0.00000 0.00004 0.00004 2.03048 R20 2.58882 0.00004 0.00000 0.00026 0.00027 2.58909 R21 2.02980 0.00009 0.00000 0.00049 0.00050 2.03030 R22 2.02315 0.00013 0.00000 0.00099 0.00099 2.02414 R23 2.02392 -0.00014 0.00000 -0.00126 -0.00127 2.02266 R24 2.02986 0.00008 0.00000 0.00043 0.00044 2.03029 A1 2.01021 -0.00003 0.00000 0.00016 0.00016 2.01037 A2 2.08955 0.00004 0.00000 0.00058 0.00058 2.09013 A3 1.30761 0.00001 0.00000 0.00198 0.00199 1.30960 A4 1.40546 -0.00001 0.00000 -0.00297 -0.00296 1.40250 A5 2.09409 0.00000 0.00000 -0.00003 -0.00003 2.09406 A6 2.05312 -0.00002 0.00000 0.00208 0.00207 2.05519 A7 1.36088 0.00000 0.00000 0.00448 0.00449 1.36537 A8 1.90563 -0.00005 0.00000 -0.00253 -0.00255 1.90308 A9 1.72149 -0.00001 0.00000 -0.00480 -0.00481 1.71668 A10 2.30602 -0.00003 0.00000 -0.00287 -0.00289 2.30312 A11 0.72202 -0.00002 0.00000 -0.00112 -0.00112 0.72090 A12 2.08978 0.00002 0.00000 -0.00003 -0.00003 2.08975 A13 2.09427 -0.00001 0.00000 -0.00028 -0.00027 2.09400 A14 1.90434 0.00003 0.00000 0.00228 0.00226 1.90660 A15 2.30423 0.00005 0.00000 0.00307 0.00304 2.30727 A16 1.71984 -0.00001 0.00000 0.00460 0.00459 1.72443 A17 2.01031 -0.00001 0.00000 -0.00014 -0.00015 2.01016 A18 1.40469 -0.00004 0.00000 0.00325 0.00325 1.40795 A19 1.30786 0.00000 0.00000 -0.00089 -0.00088 1.30698 A20 1.36242 -0.00003 0.00000 -0.00555 -0.00554 1.35688 A21 2.05362 0.00000 0.00000 -0.00313 -0.00313 2.05049 A22 0.72120 0.00004 0.00000 0.00145 0.00145 0.72264 A23 2.06392 0.00004 0.00000 0.00071 0.00072 2.06464 A24 2.07504 0.00005 0.00000 0.00080 0.00080 2.07584 A25 2.12076 -0.00009 0.00000 -0.00159 -0.00160 2.11917 A26 2.06420 -0.00004 0.00000 -0.00018 -0.00018 2.06402 A27 2.11986 0.00006 0.00000 0.00101 0.00100 2.12086 A28 2.07545 -0.00001 0.00000 -0.00027 -0.00026 2.07519 A29 1.77232 0.00005 0.00000 0.00286 0.00285 1.77517 A30 0.74716 0.00002 0.00000 0.00100 0.00100 0.74815 A31 2.21678 0.00006 0.00000 0.00253 0.00252 2.21930 A32 1.58510 -0.00005 0.00000 -0.00031 -0.00031 1.58479 A33 1.23334 0.00000 0.00000 -0.00195 -0.00194 1.23140 A34 1.62184 0.00001 0.00000 0.00474 0.00475 1.62659 A35 1.52864 -0.00003 0.00000 -0.00543 -0.00543 1.52321 A36 1.93245 0.00000 0.00000 0.00075 0.00074 1.93319 A37 2.09372 -0.00001 0.00000 -0.00002 0.00000 2.09372 A38 2.10898 0.00000 0.00000 -0.00056 -0.00057 2.10841 A39 2.00107 0.00002 0.00000 0.00038 0.00037 2.00143 A40 1.77348 0.00000 0.00000 -0.00188 -0.00189 1.77160 A41 0.74770 -0.00001 0.00000 -0.00074 -0.00074 0.74696 A42 2.21804 -0.00001 0.00000 -0.00161 -0.00163 2.21642 A43 1.23342 0.00001 0.00000 0.00214 0.00215 1.23557 A44 1.58430 -0.00001 0.00000 -0.00094 -0.00094 1.58336 A45 1.62346 0.00000 0.00000 -0.00449 -0.00449 1.61898 A46 1.93350 0.00000 0.00000 -0.00040 -0.00040 1.93309 A47 1.52641 -0.00002 0.00000 0.00456 0.00456 1.53097 A48 2.10842 0.00003 0.00000 0.00094 0.00094 2.10936 A49 2.09384 0.00000 0.00000 -0.00010 -0.00009 2.09376 A50 2.00127 -0.00003 0.00000 -0.00056 -0.00057 2.00069 D1 0.00002 0.00000 0.00000 -0.00308 -0.00308 -0.00306 D2 2.68033 0.00001 0.00000 -0.00422 -0.00421 2.67611 D3 -1.79154 -0.00002 0.00000 -0.00668 -0.00667 -1.79821 D4 -1.83216 0.00000 0.00000 -0.01074 -0.01075 -1.84291 D5 -1.35212 0.00000 0.00000 -0.00459 -0.00459 -1.35671 D6 -2.67903 -0.00002 0.00000 -0.00483 -0.00484 -2.68386 D7 0.00128 0.00000 0.00000 -0.00597 -0.00597 -0.00469 D8 1.81261 -0.00004 0.00000 -0.00844 -0.00843 1.80417 D9 1.77199 -0.00002 0.00000 -0.01250 -0.01251 1.75947 D10 2.25202 -0.00002 0.00000 -0.00635 -0.00635 2.24567 D11 1.79289 -0.00001 0.00000 -0.00545 -0.00546 1.78743 D12 -1.80998 0.00000 0.00000 -0.00659 -0.00659 -1.81658 D13 0.00134 -0.00003 0.00000 -0.00906 -0.00905 -0.00771 D14 -0.03928 -0.00001 0.00000 -0.01312 -0.01313 -0.05242 D15 0.44075 -0.00001 0.00000 -0.00697 -0.00697 0.43378 D16 1.35278 0.00001 0.00000 -0.00342 -0.00342 1.34935 D17 -2.25010 0.00002 0.00000 -0.00456 -0.00456 -2.25466 D18 -0.43877 -0.00001 0.00000 -0.00702 -0.00702 -0.44579 D19 -0.47939 0.00001 0.00000 -0.01109 -0.01110 -0.49050 D20 0.00064 0.00001 0.00000 -0.00494 -0.00494 -0.00430 D21 1.83465 0.00000 0.00000 -0.00955 -0.00954 1.82511 D22 -1.76823 0.00001 0.00000 -0.01069 -0.01068 -1.77890 D23 0.04310 -0.00002 0.00000 -0.01315 -0.01314 0.02996 D24 0.00248 0.00000 0.00000 -0.01722 -0.01722 -0.01474 D25 0.48251 0.00000 0.00000 -0.01106 -0.01105 0.47146 D26 0.88117 -0.00002 0.00000 0.00766 0.00765 0.88882 D27 -0.88314 -0.00004 0.00000 0.00741 0.00741 -0.87573 D28 0.00063 -0.00001 0.00000 -0.00177 -0.00177 -0.00114 D29 2.90757 0.00003 0.00000 0.00093 0.00093 2.90850 D30 -2.90734 -0.00002 0.00000 -0.00150 -0.00150 -2.90883 D31 -0.00039 0.00001 0.00000 0.00120 0.00120 0.00081 D32 -1.88013 -0.00002 0.00000 -0.00155 -0.00155 -1.88168 D33 -1.94949 0.00001 0.00000 -0.00504 -0.00505 -1.95454 D34 -1.45757 0.00000 0.00000 0.00059 0.00059 -1.45698 D35 0.09396 -0.00003 0.00000 -0.00295 -0.00294 0.09102 D36 2.79575 -0.00002 0.00000 -0.00340 -0.00340 2.79236 D37 1.02639 -0.00001 0.00000 -0.00184 -0.00184 1.02455 D38 0.95703 0.00002 0.00000 -0.00533 -0.00533 0.95169 D39 1.44895 0.00001 0.00000 0.00030 0.00030 1.44925 D40 3.00048 -0.00002 0.00000 -0.00323 -0.00323 2.99724 D41 -0.58091 -0.00001 0.00000 -0.00369 -0.00368 -0.58460 D42 -1.02593 -0.00002 0.00000 -0.00172 -0.00173 -1.02766 D43 -0.95554 -0.00003 0.00000 -0.00582 -0.00582 -0.96136 D44 -1.44923 -0.00002 0.00000 0.00016 0.00016 -1.44907 D45 0.58282 0.00000 0.00000 -0.00310 -0.00310 0.57972 D46 -2.99914 0.00000 0.00000 -0.00252 -0.00252 -3.00165 D47 1.87954 0.00001 0.00000 0.00101 0.00100 1.88055 D48 1.94993 0.00000 0.00000 -0.00309 -0.00309 1.94685 D49 1.45624 0.00001 0.00000 0.00289 0.00289 1.45913 D50 -2.79489 0.00003 0.00000 -0.00037 -0.00037 -2.79526 D51 -0.09366 0.00003 0.00000 0.00021 0.00021 -0.09345 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.013610 0.001800 NO RMS Displacement 0.003550 0.001200 NO Predicted change in Energy=-1.516420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854668 2.015613 -1.518340 2 1 0 2.843098 1.746172 -1.197105 3 1 0 1.415654 1.358971 -2.241196 4 6 0 1.446134 3.327203 -1.443333 5 1 0 2.117463 4.073091 -1.061262 6 1 0 0.692191 3.691894 -2.110953 7 6 0 -0.780880 2.553162 0.113042 8 1 0 -1.782612 2.787762 -0.196739 9 6 0 -0.361323 1.225172 0.043221 10 1 0 -1.057396 0.489989 -0.316641 11 6 0 0.111998 3.575332 0.298805 12 1 0 -0.215395 4.595322 0.216691 13 1 0 0.990901 3.434418 0.894616 14 6 0 0.960823 0.884802 0.158172 15 1 0 1.619638 1.446637 0.787411 16 1 0 1.272612 -0.126545 -0.026939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073677 0.000000 3 H 1.070716 1.810427 0.000000 4 C 1.375789 2.124098 2.124018 0.000000 5 H 2.123958 2.441219 3.041583 1.073783 0.000000 6 H 2.124255 3.040945 2.445995 1.071049 1.810680 7 C 3.145868 3.937122 3.434137 2.825072 3.477005 8 H 3.946220 4.845908 4.055879 3.502826 4.196433 9 C 2.823807 3.475365 2.897260 3.145676 3.933816 10 H 3.500247 4.191308 3.251926 3.948022 4.844875 11 C 2.961696 3.611437 3.614330 2.208287 2.473750 12 H 3.735022 4.412578 4.378984 2.669172 2.710740 13 H 2.929413 3.264368 3.784338 2.384268 2.345742 14 C 2.210970 2.474205 2.487705 2.960687 3.604168 15 H 2.386516 2.350505 3.036734 2.922815 3.250182 16 H 2.674305 2.709757 2.670235 3.736932 4.406875 6 7 8 9 10 6 H 0.000000 7 C 2.900483 0.000000 8 H 3.256734 1.074462 0.000000 9 C 3.440214 1.394440 2.125872 0.000000 10 H 4.066055 2.125505 2.412483 1.074482 0.000000 11 C 2.481360 1.369879 2.110776 2.410935 3.356426 12 H 2.656656 2.121540 2.427831 3.377765 4.224590 13 H 3.031331 2.127599 3.049851 2.726564 3.785805 14 C 3.619510 2.412259 3.357626 1.370085 2.110575 15 H 3.781778 2.727940 3.787145 2.127691 3.049691 16 H 4.388676 3.378943 4.225685 2.121745 2.427545 11 12 13 14 15 11 C 0.000000 12 H 1.074387 0.000000 13 H 1.071129 1.806220 0.000000 14 C 2.824753 3.892925 2.654015 0.000000 15 H 2.653875 3.688805 2.087600 1.070345 0.000000 16 H 3.893203 4.956768 3.689049 1.074384 1.805130 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529380 0.688592 0.233799 2 1 0 2.038206 1.225687 -0.544280 3 1 0 1.420634 1.218972 1.157544 4 6 0 1.530329 -0.687180 0.226949 5 1 0 2.037657 -1.215492 -0.558235 6 1 0 1.426604 -1.226989 1.146184 7 6 0 -1.293992 -0.697681 0.291206 8 1 0 -1.829216 -1.206166 1.071877 9 6 0 -1.293859 0.696758 0.289826 10 1 0 -1.830066 1.206315 1.069150 11 6 0 -0.427349 -1.412653 -0.492575 12 1 0 -0.354127 -2.478325 -0.377292 13 1 0 -0.124464 -1.044822 -1.451886 14 6 0 -0.428482 1.412099 -0.495377 15 1 0 -0.122164 1.042777 -1.452147 16 1 0 -0.359225 2.478436 -0.383886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460355 3.6236118 2.3544204 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 227.5543127262 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) = -231.603205691 A.U. after 10 cycles Convg = 0.8616D-08 -V/T = 2.0018 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 -0.000027085 0.000059313 0.000184080 2 1 0.000022122 -0.000062741 0.000070243 3 1 -0.000006405 -0.000051670 -0.000026226 4 6 -0.000171590 0.000130614 -0.000316378 5 1 -0.000002142 0.000019095 -0.000061224 6 1 0.000166623 -0.000063714 0.000090406 7 6 0.000153570 -0.000083689 -0.000157229 8 1 0.000014606 -0.000021977 -0.000031733 9 6 -0.000030311 -0.000237338 0.000156357 10 1 0.000011269 -0.000018193 0.000007301 11 6 0.000230998 0.000220789 0.000261917 12 1 0.000028542 -0.000060197 0.000124433 13 1 -0.000216031 0.000072675 -0.000136503 14 6 -0.000300288 -0.000180824 -0.000286548 15 1 0.000171445 0.000208697 0.000192686 16 1 -0.000045323 0.000069160 -0.000071583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316378 RMS 0.000142087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000288851 RMS 0.000062087 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03492 0.00059 0.00580 0.00897 0.01067 Eigenvalues --- 0.01175 0.01283 0.01452 0.01709 0.02013 Eigenvalues --- 0.02207 0.02398 0.02536 0.03130 0.03246 Eigenvalues --- 0.04901 0.07206 0.08283 0.08666 0.09845 Eigenvalues --- 0.09976 0.10936 0.11636 0.11865 0.12668 Eigenvalues --- 0.15145 0.15205 0.17655 0.28109 0.28475 Eigenvalues --- 0.30510 0.31202 0.31618 0.32376 0.32614 Eigenvalues --- 0.33722 0.39549 0.39948 0.40921 0.47290 Eigenvalues --- 0.48750 0.53088 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R12 R7 1 -0.36283 -0.34433 -0.28093 -0.26676 -0.22386 D36 D50 R8 R14 D41 1 -0.21065 0.20668 -0.19347 -0.19309 -0.18081 RFO step: Lambda0=1.128376805D-08 Lambda=-5.90130043D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00377832 RMS(Int)= 0.00001604 Iteration 2 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02896 0.00004 0.00000 0.00012 0.00012 2.02908 R2 2.02336 0.00008 0.00000 0.00011 0.00012 2.02348 R3 2.59986 0.00008 0.00000 0.00002 0.00001 2.59987 R4 4.17813 0.00003 0.00000 -0.00191 -0.00192 4.17620 R5 4.50986 0.00004 0.00000 -0.00179 -0.00179 4.50807 R6 5.05370 -0.00002 0.00000 -0.00398 -0.00399 5.04972 R7 4.67557 -0.00001 0.00000 0.00083 0.00083 4.67640 R8 4.70108 -0.00005 0.00000 -0.00571 -0.00570 4.69538 R9 2.02916 0.00002 0.00000 -0.00007 -0.00006 2.02909 R10 2.02399 -0.00020 0.00000 -0.00032 -0.00031 2.02367 R11 4.17306 0.00000 0.00000 0.00257 0.00256 4.17562 R12 5.04400 0.00001 0.00000 0.00514 0.00514 5.04914 R13 4.50561 0.00001 0.00000 0.00243 0.00242 4.50804 R14 4.67471 0.00001 0.00000 -0.00062 -0.00062 4.67409 R15 4.68909 0.00003 0.00000 0.00672 0.00672 4.69581 R16 2.03044 -0.00001 0.00000 0.00002 0.00002 2.03045 R17 2.63511 0.00005 0.00000 0.00008 0.00009 2.63520 R18 2.58870 0.00019 0.00000 0.00010 0.00010 2.58880 R19 2.03048 0.00000 0.00000 -0.00002 -0.00002 2.03046 R20 2.58909 -0.00019 0.00000 -0.00017 -0.00017 2.58892 R21 2.03030 -0.00005 0.00000 -0.00011 -0.00010 2.03019 R22 2.02414 -0.00025 0.00000 -0.00049 -0.00049 2.02365 R23 2.02266 0.00029 0.00000 0.00061 0.00061 2.02327 R24 2.03029 -0.00008 0.00000 -0.00016 -0.00015 2.03014 A1 2.01037 -0.00002 0.00000 -0.00016 -0.00016 2.01021 A2 2.09013 0.00002 0.00000 -0.00027 -0.00027 2.08986 A3 1.30960 -0.00002 0.00000 -0.00158 -0.00157 1.30803 A4 1.40250 -0.00005 0.00000 0.00376 0.00377 1.40627 A5 2.09406 0.00000 0.00000 -0.00001 0.00000 2.09406 A6 2.05519 0.00001 0.00000 -0.00271 -0.00271 2.05248 A7 1.36537 -0.00004 0.00000 -0.00486 -0.00485 1.36052 A8 1.90308 0.00009 0.00000 0.00173 0.00171 1.90479 A9 1.71668 0.00002 0.00000 0.00461 0.00460 1.72129 A10 2.30312 0.00008 0.00000 0.00187 0.00183 2.30496 A11 0.72090 0.00006 0.00000 0.00071 0.00071 0.72161 A12 2.08975 0.00003 0.00000 0.00021 0.00021 2.08996 A13 2.09400 0.00001 0.00000 0.00002 0.00002 2.09402 A14 1.90660 -0.00008 0.00000 -0.00156 -0.00158 1.90503 A15 2.30727 -0.00010 0.00000 -0.00184 -0.00187 2.30540 A16 1.72443 0.00000 0.00000 -0.00448 -0.00449 1.71993 A17 2.01016 -0.00004 0.00000 0.00009 0.00009 2.01025 A18 1.40795 0.00002 0.00000 -0.00383 -0.00382 1.40412 A19 1.30698 0.00001 0.00000 0.00136 0.00136 1.30834 A20 1.35688 0.00005 0.00000 0.00515 0.00516 1.36203 A21 2.05049 0.00000 0.00000 0.00297 0.00297 2.05346 A22 0.72264 -0.00007 0.00000 -0.00086 -0.00086 0.72178 A23 2.06464 -0.00010 0.00000 -0.00030 -0.00029 2.06435 A24 2.07584 -0.00006 0.00000 -0.00037 -0.00036 2.07548 A25 2.11917 0.00018 0.00000 0.00082 0.00081 2.11998 A26 2.06402 0.00009 0.00000 0.00010 0.00010 2.06412 A27 2.12086 -0.00014 0.00000 -0.00053 -0.00053 2.12033 A28 2.07519 0.00005 0.00000 0.00022 0.00023 2.07541 A29 1.77517 -0.00008 0.00000 -0.00221 -0.00222 1.77295 A30 0.74815 -0.00005 0.00000 -0.00057 -0.00057 0.74758 A31 2.21930 -0.00008 0.00000 -0.00161 -0.00163 2.21767 A32 1.58479 0.00004 0.00000 -0.00120 -0.00120 1.58359 A33 1.23140 0.00002 0.00000 0.00272 0.00273 1.23413 A34 1.62659 -0.00002 0.00000 -0.00485 -0.00485 1.62174 A35 1.52321 0.00003 0.00000 0.00464 0.00464 1.52785 A36 1.93319 -0.00001 0.00000 0.00016 0.00015 1.93334 A37 2.09372 0.00003 0.00000 0.00001 0.00002 2.09374 A38 2.10841 0.00003 0.00000 0.00044 0.00044 2.10885 A39 2.00143 -0.00005 0.00000 -0.00025 -0.00026 2.00117 A40 1.77160 0.00004 0.00000 0.00173 0.00173 1.77332 A41 0.74696 0.00003 0.00000 0.00042 0.00042 0.74738 A42 2.21642 0.00006 0.00000 0.00115 0.00113 2.21755 A43 1.23557 -0.00001 0.00000 -0.00276 -0.00275 1.23282 A44 1.58336 -0.00003 0.00000 0.00167 0.00167 1.58503 A45 1.61898 0.00001 0.00000 0.00455 0.00455 1.62353 A46 1.93309 -0.00002 0.00000 -0.00028 -0.00029 1.93280 A47 1.53097 0.00000 0.00000 -0.00423 -0.00423 1.52675 A48 2.10936 -0.00004 0.00000 -0.00055 -0.00055 2.10881 A49 2.09376 -0.00002 0.00000 -0.00001 0.00000 2.09375 A50 2.00069 0.00007 0.00000 0.00039 0.00038 2.00108 D1 -0.00306 0.00000 0.00000 0.00415 0.00415 0.00109 D2 2.67611 0.00000 0.00000 0.00496 0.00497 2.68108 D3 -1.79821 0.00003 0.00000 0.00709 0.00710 -1.79111 D4 -1.84291 0.00001 0.00000 0.01156 0.01156 -1.83135 D5 -1.35671 -0.00001 0.00000 0.00505 0.00505 -1.35166 D6 -2.68386 0.00001 0.00000 0.00525 0.00524 -2.67862 D7 -0.00469 0.00001 0.00000 0.00606 0.00606 0.00137 D8 1.80417 0.00004 0.00000 0.00819 0.00819 1.81236 D9 1.75947 0.00002 0.00000 0.01266 0.01265 1.77212 D10 2.24567 0.00000 0.00000 0.00614 0.00614 2.25181 D11 1.78743 0.00003 0.00000 0.00689 0.00689 1.79432 D12 -1.81658 0.00003 0.00000 0.00771 0.00771 -1.80887 D13 -0.00771 0.00006 0.00000 0.00983 0.00983 0.00212 D14 -0.05242 0.00003 0.00000 0.01430 0.01429 -0.03812 D15 0.43378 0.00002 0.00000 0.00779 0.00779 0.44157 D16 1.34935 -0.00002 0.00000 0.00488 0.00488 1.35423 D17 -2.25466 -0.00002 0.00000 0.00569 0.00570 -2.24896 D18 -0.44579 0.00002 0.00000 0.00782 0.00782 -0.43797 D19 -0.49050 -0.00001 0.00000 0.01229 0.01228 -0.47821 D20 -0.00430 -0.00003 0.00000 0.00578 0.00578 0.00148 D21 1.82511 0.00001 0.00000 0.01135 0.01135 1.83646 D22 -1.77890 0.00001 0.00000 0.01216 0.01217 -1.76673 D23 0.02996 0.00004 0.00000 0.01429 0.01430 0.04425 D24 -0.01474 0.00002 0.00000 0.01876 0.01876 0.00401 D25 0.47146 0.00000 0.00000 0.01224 0.01225 0.48370 D26 0.88882 0.00004 0.00000 -0.00850 -0.00850 0.88032 D27 -0.87573 0.00007 0.00000 -0.00843 -0.00843 -0.88416 D28 -0.00114 0.00001 0.00000 0.00152 0.00152 0.00038 D29 2.90850 -0.00002 0.00000 0.00052 0.00052 2.90902 D30 -2.90883 -0.00001 0.00000 0.00080 0.00080 -2.90803 D31 0.00081 -0.00004 0.00000 -0.00020 -0.00020 0.00061 D32 -1.88168 0.00003 0.00000 0.00085 0.00085 -1.88083 D33 -1.95454 0.00000 0.00000 0.00504 0.00504 -1.94949 D34 -1.45698 -0.00001 0.00000 -0.00113 -0.00113 -1.45811 D35 0.09102 0.00002 0.00000 0.00144 0.00144 0.09245 D36 2.79236 0.00000 0.00000 0.00189 0.00189 2.79425 D37 1.02455 0.00004 0.00000 0.00159 0.00159 1.02614 D38 0.95169 0.00002 0.00000 0.00579 0.00578 0.95747 D39 1.44925 0.00001 0.00000 -0.00039 -0.00040 1.44885 D40 2.99724 0.00004 0.00000 0.00218 0.00218 2.99942 D41 -0.58460 0.00002 0.00000 0.00263 0.00262 -0.58197 D42 -1.02766 0.00005 0.00000 0.00148 0.00148 -1.02617 D43 -0.96136 0.00002 0.00000 0.00575 0.00575 -0.95561 D44 -1.44907 0.00003 0.00000 -0.00040 -0.00039 -1.44946 D45 0.57972 0.00000 0.00000 0.00221 0.00221 0.58193 D46 -3.00165 0.00003 0.00000 0.00187 0.00187 -2.99978 D47 1.88055 0.00003 0.00000 0.00046 0.00046 1.88101 D48 1.94685 -0.00001 0.00000 0.00472 0.00472 1.95157 D49 1.45913 0.00001 0.00000 -0.00142 -0.00141 1.45772 D50 -2.79526 -0.00002 0.00000 0.00119 0.00119 -2.79407 D51 -0.09345 0.00000 0.00000 0.00085 0.00085 -0.09260 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.015039 0.001800 NO RMS Displacement 0.003778 0.001200 NO Predicted change in Energy=-2.953819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857085 2.016174 -1.515561 2 1 0 2.845489 1.751639 -1.189982 3 1 0 1.423613 1.355789 -2.238443 4 6 0 1.443554 3.326516 -1.446286 5 1 0 2.112032 4.076841 -1.068019 6 1 0 0.687444 3.685043 -2.114527 7 6 0 -0.779944 2.554275 0.114004 8 1 0 -1.781663 2.790460 -0.194638 9 6 0 -0.362514 1.225659 0.042391 10 1 0 -1.059536 0.492090 -0.318900 11 6 0 0.113815 3.575559 0.300795 12 1 0 -0.213185 4.595874 0.221932 13 1 0 0.993854 3.433027 0.894073 14 6 0 0.959232 0.883779 0.156392 15 1 0 1.618208 1.443493 0.787895 16 1 0 1.270092 -0.127223 -0.031675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073743 0.000000 3 H 1.070777 1.810442 0.000000 4 C 1.375792 2.123995 2.124071 0.000000 5 H 2.124063 2.441189 3.041042 1.073749 0.000000 6 H 2.124134 3.041380 2.445961 1.070882 1.810562 7 C 3.146261 3.935527 3.438901 2.823970 3.475473 8 H 3.947765 4.845657 4.063153 3.500858 4.192664 9 C 2.824667 3.476590 2.899894 3.145098 3.935179 10 H 3.501643 4.194576 3.255249 3.945938 4.844633 11 C 2.961389 3.607097 3.618105 2.209643 2.473420 12 H 3.736275 4.408930 4.385283 2.671892 2.709244 13 H 2.925573 3.255596 3.783156 2.385551 2.348324 14 C 2.209952 2.474645 2.484689 2.961437 3.608847 15 H 2.385568 2.348014 3.033856 2.927088 3.259264 16 H 2.672195 2.711765 2.663216 3.736245 4.411012 6 7 8 9 10 6 H 0.000000 7 C 2.897967 0.000000 8 H 3.253113 1.074470 0.000000 9 C 3.435589 1.394489 2.125740 0.000000 10 H 4.058468 2.125603 2.412347 1.074474 0.000000 11 C 2.484918 1.369933 2.110609 2.411575 3.356868 12 H 2.664542 2.121554 2.427586 3.378297 4.224909 13 H 3.034645 2.127691 3.049865 2.727191 3.786400 14 C 3.616355 2.411864 3.357255 1.369996 2.110627 15 H 3.783506 2.727472 3.786663 2.127555 3.049669 16 H 4.383049 3.378506 4.225239 2.121597 2.427594 11 12 13 14 15 11 C 0.000000 12 H 1.074333 0.000000 13 H 1.070869 1.805804 0.000000 14 C 2.825113 3.893393 2.654061 0.000000 15 H 2.654463 3.689420 2.087903 1.070666 0.000000 16 H 3.893342 4.957023 3.688997 1.074303 1.805555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530794 0.686760 0.229559 2 1 0 2.039107 1.217832 -0.553067 3 1 0 1.426165 1.223020 1.150451 4 6 0 1.528919 -0.689030 0.231113 5 1 0 2.036605 -1.223353 -0.549714 6 1 0 1.421555 -1.222935 1.153180 7 6 0 -1.294421 -0.696508 0.290296 8 1 0 -1.830451 -1.205399 1.070158 9 6 0 -1.293185 0.697979 0.290885 10 1 0 -1.828087 1.206946 1.071480 11 6 0 -0.428988 -1.412037 -0.494410 12 1 0 -0.358662 -2.478101 -0.381477 13 1 0 -0.123831 -1.043137 -1.452300 14 6 0 -0.427107 1.413075 -0.493612 15 1 0 -0.123148 1.044766 -1.451883 16 1 0 -0.355326 2.478921 -0.379818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453399 3.6236991 2.3543251 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 227.5501033869 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) = -231.603208418 A.U. after 10 cycles Convg = 0.5941D-08 -V/T = 2.0018 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 -0.000014754 0.000051304 -0.000054703 2 1 0.000006945 -0.000035397 0.000008095 3 1 -0.000013256 -0.000020409 0.000011264 4 6 0.000000876 0.000026351 -0.000081736 5 1 -0.000021191 0.000025503 0.000008639 6 1 0.000067847 -0.000009387 0.000032885 7 6 0.000036759 0.000000843 -0.000012248 8 1 0.000004700 -0.000008975 -0.000012609 9 6 0.000016393 -0.000082047 0.000012856 10 1 0.000001702 -0.000006313 0.000004251 11 6 0.000021563 0.000048792 0.000073589 12 1 0.000015566 -0.000027380 0.000016513 13 1 -0.000057781 0.000015618 -0.000037387 14 6 -0.000114447 -0.000046103 -0.000012697 15 1 0.000056386 0.000054945 0.000047235 16 1 -0.000007308 0.000012655 -0.000003947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114447 RMS 0.000038131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074107 RMS 0.000017739 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03468 0.00134 0.00470 0.00899 0.01074 Eigenvalues --- 0.01218 0.01335 0.01438 0.01708 0.02012 Eigenvalues --- 0.02185 0.02391 0.02533 0.03111 0.03265 Eigenvalues --- 0.04932 0.07191 0.08280 0.08722 0.09839 Eigenvalues --- 0.09986 0.10962 0.11564 0.11866 0.12655 Eigenvalues --- 0.15150 0.15214 0.17836 0.28111 0.28557 Eigenvalues --- 0.30556 0.31217 0.31770 0.32422 0.32666 Eigenvalues --- 0.33733 0.39545 0.39960 0.40918 0.47289 Eigenvalues --- 0.48882 0.53090 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R7 R12 1 -0.38480 -0.32400 -0.31134 -0.25170 -0.23509 R8 D50 D36 R14 D41 1 -0.20551 0.20332 -0.19948 -0.17408 -0.17159 RFO step: Lambda0=5.328950828D-08 Lambda=-3.72231914D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086154 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02908 0.00001 0.00000 0.00003 0.00003 2.02911 R2 2.02348 0.00002 0.00000 0.00006 0.00006 2.02354 R3 2.59987 0.00002 0.00000 0.00013 0.00013 2.60000 R4 4.17620 0.00003 0.00000 -0.00037 -0.00037 4.17584 R5 4.50807 0.00002 0.00000 0.00027 0.00027 4.50834 R6 5.04972 0.00001 0.00000 -0.00032 -0.00032 5.04940 R7 4.67640 0.00000 0.00000 -0.00145 -0.00145 4.67496 R8 4.69538 0.00000 0.00000 0.00048 0.00048 4.69586 R9 2.02909 0.00001 0.00000 0.00002 0.00002 2.02911 R10 2.02367 -0.00007 0.00000 -0.00018 -0.00018 2.02349 R11 4.17562 0.00001 0.00000 -0.00033 -0.00033 4.17529 R12 5.04914 0.00000 0.00000 -0.00043 -0.00043 5.04871 R13 4.50804 0.00001 0.00000 -0.00004 -0.00004 4.50800 R14 4.67409 0.00000 0.00000 0.00046 0.00046 4.67454 R15 4.69581 0.00001 0.00000 -0.00055 -0.00055 4.69526 R16 2.03045 0.00000 0.00000 0.00000 0.00000 2.03046 R17 2.63520 0.00002 0.00000 -0.00005 -0.00005 2.63515 R18 2.58880 0.00004 0.00000 0.00013 0.00013 2.58893 R19 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 R20 2.58892 -0.00007 0.00000 -0.00004 -0.00004 2.58888 R21 2.03019 -0.00002 0.00000 -0.00009 -0.00009 2.03010 R22 2.02365 -0.00006 0.00000 -0.00023 -0.00023 2.02342 R23 2.02327 0.00007 0.00000 0.00025 0.00025 2.02352 R24 2.03014 -0.00003 0.00000 -0.00003 -0.00003 2.03011 A1 2.01021 -0.00002 0.00000 -0.00007 -0.00007 2.01014 A2 2.08986 0.00002 0.00000 0.00012 0.00012 2.08998 A3 1.30803 -0.00001 0.00000 0.00006 0.00006 1.30809 A4 1.40627 -0.00002 0.00000 -0.00122 -0.00122 1.40505 A5 2.09406 0.00000 0.00000 -0.00002 -0.00002 2.09403 A6 2.05248 0.00000 0.00000 0.00067 0.00067 2.05315 A7 1.36052 -0.00001 0.00000 0.00094 0.00094 1.36146 A8 1.90479 0.00002 0.00000 0.00010 0.00010 1.90489 A9 1.72129 0.00000 0.00000 -0.00070 -0.00070 1.72058 A10 2.30496 0.00001 0.00000 0.00019 0.00019 2.30515 A11 0.72161 0.00001 0.00000 0.00006 0.00006 0.72167 A12 2.08996 0.00003 0.00000 0.00005 0.00005 2.09001 A13 2.09402 0.00000 0.00000 0.00002 0.00002 2.09404 A14 1.90503 -0.00002 0.00000 -0.00012 -0.00012 1.90491 A15 2.30540 -0.00003 0.00000 -0.00016 -0.00017 2.30523 A16 1.71993 0.00000 0.00000 0.00067 0.00067 1.72060 A17 2.01025 -0.00003 0.00000 -0.00016 -0.00016 2.01009 A18 1.40412 -0.00001 0.00000 0.00094 0.00094 1.40506 A19 1.30834 0.00000 0.00000 -0.00021 -0.00021 1.30813 A20 1.36203 0.00001 0.00000 -0.00066 -0.00066 1.36137 A21 2.05346 0.00000 0.00000 -0.00034 -0.00034 2.05312 A22 0.72178 -0.00002 0.00000 -0.00004 -0.00004 0.72174 A23 2.06435 -0.00003 0.00000 -0.00012 -0.00012 2.06423 A24 2.07548 -0.00001 0.00000 -0.00003 -0.00003 2.07546 A25 2.11998 0.00004 0.00000 0.00017 0.00017 2.12015 A26 2.06412 0.00002 0.00000 0.00014 0.00014 2.06426 A27 2.12033 -0.00003 0.00000 -0.00025 -0.00025 2.12007 A28 2.07541 0.00001 0.00000 0.00008 0.00008 2.07549 A29 1.77295 -0.00001 0.00000 0.00020 0.00020 1.77315 A30 0.74758 -0.00002 0.00000 -0.00006 -0.00006 0.74752 A31 2.21767 -0.00001 0.00000 0.00004 0.00004 2.21772 A32 1.58359 0.00000 0.00000 0.00058 0.00058 1.58417 A33 1.23413 0.00000 0.00000 -0.00042 -0.00042 1.23372 A34 1.62174 0.00000 0.00000 0.00090 0.00090 1.62264 A35 1.52785 0.00000 0.00000 -0.00064 -0.00064 1.52722 A36 1.93334 -0.00001 0.00000 0.00001 0.00001 1.93335 A37 2.09374 0.00001 0.00000 -0.00001 -0.00001 2.09373 A38 2.10885 0.00000 0.00000 -0.00002 -0.00002 2.10883 A39 2.00117 -0.00001 0.00000 -0.00012 -0.00012 2.00105 A40 1.77332 0.00001 0.00000 -0.00024 -0.00024 1.77308 A41 0.74738 0.00000 0.00000 0.00008 0.00008 0.74746 A42 2.21755 0.00002 0.00000 0.00005 0.00005 2.21760 A43 1.23282 -0.00001 0.00000 0.00082 0.00082 1.23364 A44 1.58503 -0.00001 0.00000 -0.00073 -0.00073 1.58430 A45 1.62353 0.00000 0.00000 -0.00093 -0.00093 1.62260 A46 1.93280 -0.00001 0.00000 0.00041 0.00041 1.93321 A47 1.52675 0.00000 0.00000 0.00061 0.00061 1.52736 A48 2.10881 0.00000 0.00000 0.00002 0.00002 2.10882 A49 2.09375 -0.00001 0.00000 -0.00001 -0.00001 2.09375 A50 2.00108 0.00002 0.00000 -0.00002 -0.00002 2.00106 D1 0.00109 0.00000 0.00000 -0.00100 -0.00100 0.00009 D2 2.68108 0.00000 0.00000 -0.00127 -0.00127 2.67982 D3 -1.79111 0.00001 0.00000 -0.00146 -0.00146 -1.79257 D4 -1.83135 0.00000 0.00000 -0.00240 -0.00240 -1.83375 D5 -1.35166 0.00000 0.00000 -0.00113 -0.00113 -1.35280 D6 -2.67862 -0.00001 0.00000 -0.00106 -0.00106 -2.67968 D7 0.00137 -0.00001 0.00000 -0.00132 -0.00132 0.00005 D8 1.81236 0.00000 0.00000 -0.00151 -0.00151 1.81085 D9 1.77212 -0.00001 0.00000 -0.00245 -0.00245 1.76967 D10 2.25181 -0.00001 0.00000 -0.00119 -0.00119 2.25062 D11 1.79432 0.00000 0.00000 -0.00166 -0.00166 1.79266 D12 -1.80887 0.00000 0.00000 -0.00192 -0.00192 -1.81079 D13 0.00212 0.00001 0.00000 -0.00211 -0.00211 0.00001 D14 -0.03812 0.00000 0.00000 -0.00305 -0.00305 -0.04117 D15 0.44157 0.00000 0.00000 -0.00179 -0.00179 0.43978 D16 1.35423 -0.00001 0.00000 -0.00132 -0.00132 1.35291 D17 -2.24896 -0.00001 0.00000 -0.00159 -0.00159 -2.25054 D18 -0.43797 0.00000 0.00000 -0.00178 -0.00178 -0.43975 D19 -0.47821 -0.00001 0.00000 -0.00271 -0.00271 -0.48093 D20 0.00148 -0.00001 0.00000 -0.00145 -0.00145 0.00003 D21 1.83646 -0.00001 0.00000 -0.00264 -0.00264 1.83382 D22 -1.76673 0.00000 0.00000 -0.00290 -0.00290 -1.76964 D23 0.04425 0.00000 0.00000 -0.00309 -0.00309 0.04116 D24 0.00401 0.00000 0.00000 -0.00403 -0.00403 -0.00002 D25 0.48370 -0.00001 0.00000 -0.00277 -0.00277 0.48094 D26 0.88032 0.00002 0.00000 0.00199 0.00199 0.88230 D27 -0.88416 0.00002 0.00000 0.00185 0.00185 -0.88231 D28 0.00038 0.00000 0.00000 -0.00036 -0.00036 0.00002 D29 2.90902 0.00000 0.00000 -0.00051 -0.00051 2.90851 D30 -2.90803 0.00000 0.00000 -0.00050 -0.00050 -2.90853 D31 0.00061 -0.00001 0.00000 -0.00065 -0.00065 -0.00004 D32 -1.88083 0.00001 0.00000 0.00004 0.00004 -1.88079 D33 -1.94949 0.00001 0.00000 -0.00086 -0.00086 -1.95035 D34 -1.45811 0.00000 0.00000 0.00034 0.00034 -1.45778 D35 0.09245 0.00000 0.00000 0.00012 0.00012 0.09257 D36 2.79425 0.00000 0.00000 -0.00029 -0.00029 2.79395 D37 1.02614 0.00001 0.00000 0.00017 0.00016 1.02630 D38 0.95747 0.00001 0.00000 -0.00073 -0.00073 0.95675 D39 1.44885 0.00000 0.00000 0.00046 0.00046 1.44932 D40 2.99942 0.00001 0.00000 0.00025 0.00025 2.99967 D41 -0.58197 0.00001 0.00000 -0.00017 -0.00017 -0.58214 D42 -1.02617 0.00001 0.00000 0.00005 0.00005 -1.02612 D43 -0.95561 -0.00001 0.00000 -0.00094 -0.00094 -0.95654 D44 -1.44946 0.00001 0.00000 0.00037 0.00037 -1.44908 D45 0.58193 -0.00001 0.00000 0.00023 0.00023 0.58217 D46 -2.99978 0.00001 0.00000 0.00020 0.00020 -2.99958 D47 1.88101 0.00001 0.00000 -0.00009 -0.00009 1.88092 D48 1.95157 -0.00001 0.00000 -0.00108 -0.00108 1.95049 D49 1.45772 0.00001 0.00000 0.00023 0.00023 1.45795 D50 -2.79407 -0.00001 0.00000 0.00009 0.00009 -2.79398 D51 -0.09260 0.00000 0.00000 0.00006 0.00006 -0.09254 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003964 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-1.594585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856236 2.016018 -1.515961 2 1 0 2.844574 1.750168 -1.191198 3 1 0 1.421515 1.356396 -2.238836 4 6 0 1.444111 3.326831 -1.445822 5 1 0 2.113285 4.076179 -1.066817 6 1 0 0.688824 3.686741 -2.114095 7 6 0 -0.779886 2.553912 0.113609 8 1 0 -1.781552 2.789743 -0.195480 9 6 0 -0.362288 1.225339 0.042653 10 1 0 -1.059115 0.491395 -0.318244 11 6 0 0.113547 3.575563 0.300458 12 1 0 -0.213739 4.595711 0.221291 13 1 0 0.993161 3.433533 0.894265 14 6 0 0.959588 0.884045 0.156668 15 1 0 1.618481 1.444308 0.788002 16 1 0 1.270832 -0.126889 -0.031045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073760 0.000000 3 H 1.070809 1.810442 0.000000 4 C 1.375862 2.124146 2.124146 0.000000 5 H 2.124162 2.441430 3.041281 1.073760 0.000000 6 H 2.124131 3.041269 2.445997 1.070786 1.810398 7 C 3.145468 3.935129 3.437181 2.824073 3.475793 8 H 3.946622 4.844917 4.060717 3.500960 4.193317 9 C 2.824234 3.475888 2.899021 3.145616 3.935311 10 H 3.501182 4.193489 3.254294 3.946805 4.845117 11 C 2.961169 3.607715 3.617111 2.209470 2.473663 12 H 3.735994 4.409707 4.383998 2.671663 2.710014 13 H 2.926335 3.257392 3.783426 2.385529 2.348087 14 C 2.209758 2.473880 2.484942 2.961408 3.607998 15 H 2.385713 2.348209 3.034514 2.926477 3.257595 16 H 2.672026 2.710344 2.664054 3.736282 4.410026 6 7 8 9 10 6 H 0.000000 7 C 2.898806 0.000000 8 H 3.253989 1.074471 0.000000 9 C 3.437280 1.394464 2.125647 0.000000 10 H 4.060863 2.125663 2.412341 1.074472 0.000000 11 C 2.484626 1.370002 2.110657 2.411728 3.357085 12 H 2.663620 2.121570 2.427604 3.378369 4.225064 13 H 3.034298 2.127640 3.049762 2.727381 3.786581 14 C 3.617290 2.411655 3.357014 1.369977 2.110659 15 H 3.783508 2.727304 3.786510 2.127660 3.049810 16 H 4.384245 3.378323 4.225024 2.121564 2.427635 11 12 13 14 15 11 C 0.000000 12 H 1.074283 0.000000 13 H 1.070747 1.805590 0.000000 14 C 2.825018 3.893242 2.654254 0.000000 15 H 2.654199 3.689109 2.087902 1.070801 0.000000 16 H 3.893244 4.956871 3.689161 1.074289 1.805646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529448 0.688570 0.230376 2 1 0 2.037133 1.221589 -0.551357 3 1 0 1.423392 1.223559 1.151881 4 6 0 1.530038 -0.687293 0.230322 5 1 0 2.038239 -1.219840 -0.551397 6 1 0 1.424396 -1.222439 1.151757 7 6 0 -1.293372 -0.697802 0.290614 8 1 0 -1.828551 -1.207024 1.070848 9 6 0 -1.294132 0.696662 0.290622 10 1 0 -1.829843 1.205317 1.070861 11 6 0 -0.427231 -1.412654 -0.494045 12 1 0 -0.355652 -2.478543 -0.380726 13 1 0 -0.123047 -1.043964 -1.452189 14 6 0 -0.428715 1.412364 -0.494020 15 1 0 -0.124121 1.043938 -1.452195 16 1 0 -0.358165 2.478327 -0.380698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453661 3.6240388 2.3545166 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 227.5537734087 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) = -231.603208560 A.U. after 10 cycles Convg = 0.3683D-08 -V/T = 2.0018 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 0.000007495 0.000009639 -0.000011681 2 1 -0.000000125 -0.000014436 -0.000004576 3 1 0.000004412 0.000004289 0.000012268 4 6 0.000013412 -0.000013459 -0.000007024 5 1 -0.000005450 0.000008847 0.000000493 6 1 -0.000000091 0.000001385 -0.000008519 7 6 -0.000016444 0.000005288 0.000014909 8 1 0.000001200 0.000001601 -0.000003232 9 6 -0.000005438 0.000013590 -0.000000761 10 1 0.000002267 0.000001491 -0.000002752 11 6 -0.000033117 -0.000003571 -0.000006999 12 1 -0.000005336 0.000004393 0.000003274 13 1 0.000025238 -0.000009833 0.000014780 14 6 0.000019696 -0.000007460 0.000009034 15 1 -0.000007497 -0.000000221 -0.000011922 16 1 -0.000000221 -0.000001544 0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033117 RMS 0.000010169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025792 RMS 0.000004738 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03353 0.00090 0.00502 0.00891 0.01079 Eigenvalues --- 0.01246 0.01330 0.01460 0.01707 0.02001 Eigenvalues --- 0.02128 0.02400 0.02521 0.03091 0.03268 Eigenvalues --- 0.04944 0.07167 0.08287 0.08750 0.09839 Eigenvalues --- 0.09986 0.10980 0.11475 0.11864 0.12646 Eigenvalues --- 0.15154 0.15220 0.17950 0.28112 0.28596 Eigenvalues --- 0.30568 0.31222 0.31854 0.32431 0.32728 Eigenvalues --- 0.33750 0.39544 0.39969 0.40918 0.47290 Eigenvalues --- 0.48964 0.53076 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R12 R7 1 -0.37484 -0.33203 -0.29786 -0.23733 -0.23010 D36 D50 R8 R14 D41 1 -0.20628 0.20612 -0.19646 -0.17415 -0.17341 RFO step: Lambda0=4.154705836D-09 Lambda=-2.91185576D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016641 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R2 2.02354 -0.00001 0.00000 -0.00004 -0.00004 2.02350 R3 2.60000 0.00000 0.00000 0.00003 0.00003 2.60003 R4 4.17584 0.00000 0.00000 -0.00063 -0.00063 4.17521 R5 4.50834 0.00000 0.00000 -0.00036 -0.00036 4.50799 R6 5.04940 0.00000 0.00000 -0.00063 -0.00063 5.04877 R7 4.67496 0.00000 0.00000 -0.00061 -0.00061 4.67435 R8 4.69586 0.00000 0.00000 -0.00030 -0.00030 4.69556 R9 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R10 2.02349 0.00001 0.00000 0.00004 0.00004 2.02353 R11 4.17529 0.00001 0.00000 0.00040 0.00040 4.17570 R12 5.04871 0.00001 0.00000 0.00061 0.00061 5.04932 R13 4.50800 0.00000 0.00000 0.00010 0.00010 4.50810 R14 4.67454 0.00000 0.00000 0.00037 0.00037 4.67491 R15 4.69526 0.00000 0.00000 0.00036 0.00036 4.69563 R16 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R17 2.63515 0.00000 0.00000 -0.00003 -0.00003 2.63513 R18 2.58893 -0.00001 0.00000 0.00000 0.00000 2.58893 R19 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R20 2.58888 0.00002 0.00000 0.00009 0.00009 2.58897 R21 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R22 2.02342 0.00003 0.00000 0.00012 0.00012 2.02354 R23 2.02352 -0.00001 0.00000 -0.00004 -0.00004 2.02349 R24 2.03011 0.00000 0.00000 -0.00001 -0.00001 2.03011 A1 2.01014 -0.00001 0.00000 -0.00007 -0.00007 2.01006 A2 2.08998 0.00001 0.00000 0.00007 0.00007 2.09005 A3 1.30809 0.00000 0.00000 0.00011 0.00011 1.30820 A4 1.40505 0.00000 0.00000 -0.00018 -0.00018 1.40488 A5 2.09403 0.00000 0.00000 -0.00005 -0.00005 2.09398 A6 2.05315 0.00000 0.00000 0.00023 0.00023 2.05338 A7 1.36146 0.00000 0.00000 0.00021 0.00021 1.36168 A8 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A9 1.72058 0.00000 0.00000 -0.00016 -0.00016 1.72043 A10 2.30515 -0.00001 0.00000 0.00007 0.00007 2.30521 A11 0.72167 0.00000 0.00000 0.00008 0.00008 0.72175 A12 2.09001 0.00001 0.00000 0.00006 0.00006 2.09007 A13 2.09404 0.00000 0.00000 -0.00004 -0.00004 2.09400 A14 1.90491 0.00000 0.00000 0.00000 0.00000 1.90490 A15 2.30523 0.00000 0.00000 -0.00008 -0.00008 2.30516 A16 1.72060 0.00000 0.00000 0.00006 0.00006 1.72066 A17 2.01009 0.00000 0.00000 -0.00001 -0.00001 2.01009 A18 1.40506 -0.00001 0.00000 0.00008 0.00008 1.40514 A19 1.30813 0.00000 0.00000 -0.00005 -0.00005 1.30808 A20 1.36137 0.00000 0.00000 -0.00002 -0.00002 1.36135 A21 2.05312 0.00000 0.00000 -0.00001 -0.00001 2.05311 A22 0.72174 0.00001 0.00000 -0.00003 -0.00003 0.72171 A23 2.06423 0.00001 0.00000 0.00005 0.00005 2.06428 A24 2.07546 0.00000 0.00000 0.00001 0.00001 2.07547 A25 2.12015 -0.00001 0.00000 -0.00008 -0.00008 2.12007 A26 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 A27 2.12007 0.00001 0.00000 0.00004 0.00004 2.12011 A28 2.07549 -0.00001 0.00000 -0.00005 -0.00005 2.07545 A29 1.77315 0.00001 0.00000 0.00002 0.00002 1.77318 A30 0.74752 0.00000 0.00000 -0.00005 -0.00005 0.74747 A31 2.21772 0.00001 0.00000 -0.00003 -0.00003 2.21769 A32 1.58417 0.00000 0.00000 0.00021 0.00021 1.58438 A33 1.23372 0.00000 0.00000 -0.00018 -0.00018 1.23354 A34 1.62264 0.00000 0.00000 0.00013 0.00013 1.62277 A35 1.52722 0.00000 0.00000 0.00010 0.00010 1.52731 A36 1.93335 0.00000 0.00000 -0.00020 -0.00020 1.93315 A37 2.09373 0.00000 0.00000 0.00002 0.00002 2.09375 A38 2.10883 0.00000 0.00000 -0.00009 -0.00009 2.10874 A39 2.00105 0.00001 0.00000 0.00006 0.00006 2.00111 A40 1.77308 0.00000 0.00000 0.00008 0.00008 1.77317 A41 0.74746 0.00000 0.00000 0.00005 0.00005 0.74751 A42 2.21760 0.00000 0.00000 0.00017 0.00017 2.21777 A43 1.23364 0.00000 0.00000 0.00022 0.00022 1.23386 A44 1.58430 0.00000 0.00000 -0.00020 -0.00020 1.58411 A45 1.62260 0.00000 0.00000 -0.00004 -0.00004 1.62256 A46 1.93321 0.00000 0.00000 0.00017 0.00017 1.93338 A47 1.52736 0.00000 0.00000 0.00006 0.00006 1.52742 A48 2.10882 0.00000 0.00000 -0.00008 -0.00008 2.10874 A49 2.09375 0.00000 0.00000 -0.00001 -0.00001 2.09374 A50 2.00106 0.00000 0.00000 0.00002 0.00002 2.00108 D1 0.00009 0.00000 0.00000 -0.00032 -0.00032 -0.00023 D2 2.67982 0.00000 0.00000 -0.00030 -0.00030 2.67951 D3 -1.79257 0.00000 0.00000 -0.00034 -0.00034 -1.79291 D4 -1.83375 0.00000 0.00000 -0.00044 -0.00044 -1.83420 D5 -1.35280 0.00000 0.00000 -0.00029 -0.00029 -1.35309 D6 -2.67968 0.00000 0.00000 -0.00014 -0.00014 -2.67982 D7 0.00005 0.00000 0.00000 -0.00013 -0.00013 -0.00008 D8 1.81085 0.00000 0.00000 -0.00017 -0.00017 1.81068 D9 1.76967 0.00000 0.00000 -0.00027 -0.00027 1.76940 D10 2.25062 0.00000 0.00000 -0.00012 -0.00012 2.25050 D11 1.79266 0.00000 0.00000 -0.00032 -0.00032 1.79235 D12 -1.81079 0.00000 0.00000 -0.00030 -0.00030 -1.81110 D13 0.00001 0.00000 0.00000 -0.00034 -0.00034 -0.00033 D14 -0.04117 0.00000 0.00000 -0.00045 -0.00045 -0.04162 D15 0.43978 0.00000 0.00000 -0.00029 -0.00029 0.43949 D16 1.35291 0.00000 0.00000 -0.00028 -0.00028 1.35263 D17 -2.25054 0.00000 0.00000 -0.00027 -0.00027 -2.25081 D18 -0.43975 0.00000 0.00000 -0.00030 -0.00030 -0.44005 D19 -0.48093 0.00000 0.00000 -0.00041 -0.00041 -0.48133 D20 0.00003 0.00000 0.00000 -0.00025 -0.00025 -0.00023 D21 1.83382 0.00000 0.00000 -0.00047 -0.00047 1.83335 D22 -1.76964 0.00000 0.00000 -0.00046 -0.00046 -1.77009 D23 0.04116 0.00000 0.00000 -0.00049 -0.00049 0.04067 D24 -0.00002 0.00000 0.00000 -0.00060 -0.00060 -0.00062 D25 0.48094 0.00000 0.00000 -0.00045 -0.00045 0.48049 D26 0.88230 -0.00001 0.00000 0.00029 0.00029 0.88259 D27 -0.88231 0.00000 0.00000 0.00030 0.00030 -0.88200 D28 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D29 2.90851 0.00000 0.00000 -0.00006 -0.00006 2.90845 D30 -2.90853 0.00000 0.00000 0.00004 0.00004 -2.90849 D31 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D32 -1.88079 0.00000 0.00000 -0.00016 -0.00016 -1.88095 D33 -1.95035 0.00000 0.00000 -0.00028 -0.00028 -1.95063 D34 -1.45778 0.00000 0.00000 -0.00014 -0.00014 -1.45792 D35 0.09257 0.00000 0.00000 0.00005 0.00005 0.09262 D36 2.79395 0.00000 0.00000 0.00004 0.00004 2.79400 D37 1.02630 0.00000 0.00000 -0.00022 -0.00022 1.02608 D38 0.95675 0.00000 0.00000 -0.00035 -0.00035 0.95640 D39 1.44932 0.00000 0.00000 -0.00021 -0.00021 1.44911 D40 2.99967 0.00000 0.00000 -0.00002 -0.00002 2.99965 D41 -0.58214 0.00000 0.00000 -0.00002 -0.00002 -0.58216 D42 -1.02612 0.00000 0.00000 -0.00016 -0.00016 -1.02628 D43 -0.95654 0.00000 0.00000 -0.00033 -0.00033 -0.95688 D44 -1.44908 0.00000 0.00000 -0.00014 -0.00014 -1.44922 D45 0.58217 0.00000 0.00000 0.00001 0.00001 0.58217 D46 -2.99958 0.00000 0.00000 -0.00018 -0.00018 -2.99976 D47 1.88092 0.00000 0.00000 -0.00019 -0.00019 1.88073 D48 1.95049 0.00000 0.00000 -0.00036 -0.00036 1.95013 D49 1.45795 0.00000 0.00000 -0.00016 -0.00016 1.45779 D50 -2.79398 0.00000 0.00000 -0.00002 -0.00002 -2.79400 D51 -0.09254 0.00000 0.00000 -0.00021 -0.00021 -0.09275 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.248251D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3759 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2098 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3857 -DE/DX = 0.0 ! ! R6 R(1,16) 2.672 -DE/DX = 0.0 ! ! R7 R(2,14) 2.4739 -DE/DX = 0.0 ! ! R8 R(3,14) 2.4849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0738 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0708 -DE/DX = 0.0 ! ! R11 R(4,11) 2.2095 -DE/DX = 0.0 ! ! R12 R(4,12) 2.6717 -DE/DX = 0.0 ! ! R13 R(4,13) 2.3855 -DE/DX = 0.0 ! ! R14 R(5,11) 2.4737 -DE/DX = 0.0 ! ! R15 R(6,11) 2.4846 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0745 -DE/DX = 0.0 ! ! R17 R(7,9) 1.3945 -DE/DX = 0.0 ! ! R18 R(7,11) 1.37 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0745 -DE/DX = 0.0 ! ! R20 R(9,14) 1.37 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0707 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1723 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7472 -DE/DX = 0.0 ! ! A3 A(2,1,15) 74.9482 -DE/DX = 0.0 ! ! A4 A(2,1,16) 80.5036 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9794 -DE/DX = 0.0 ! ! A6 A(3,1,15) 117.6368 -DE/DX = 0.0 ! ! A7 A(3,1,16) 78.0061 -DE/DX = 0.0 ! ! A8 A(4,1,14) 109.1421 -DE/DX = 0.0 ! ! A9 A(4,1,15) 98.5821 -DE/DX = 0.0 ! ! A10 A(4,1,16) 132.0753 -DE/DX = 0.0 ! ! A11 A(15,1,16) 41.3487 -DE/DX = 0.0 ! ! A12 A(1,4,5) 119.7487 -DE/DX = 0.0 ! ! A13 A(1,4,6) 119.9797 -DE/DX = 0.0 ! ! A14 A(1,4,11) 109.1432 -DE/DX = 0.0 ! ! A15 A(1,4,12) 132.0801 -DE/DX = 0.0 ! ! A16 A(1,4,13) 98.5832 -DE/DX = 0.0 ! ! A17 A(5,4,6) 115.1698 -DE/DX = 0.0 ! ! A18 A(5,4,12) 80.5039 -DE/DX = 0.0 ! ! A19 A(5,4,13) 74.9505 -DE/DX = 0.0 ! ! A20 A(6,4,12) 78.0009 -DE/DX = 0.0 ! ! A21 A(6,4,13) 117.6349 -DE/DX = 0.0 ! ! A22 A(12,4,13) 41.3526 -DE/DX = 0.0 ! ! A23 A(8,7,9) 118.2717 -DE/DX = 0.0 ! ! A24 A(8,7,11) 118.9149 -DE/DX = 0.0 ! ! A25 A(9,7,11) 121.4757 -DE/DX = 0.0 ! ! A26 A(7,9,10) 118.2731 -DE/DX = 0.0 ! ! A27 A(7,9,14) 121.4713 -DE/DX = 0.0 ! ! A28 A(10,9,14) 118.9171 -DE/DX = 0.0 ! ! A29 A(4,11,7) 101.5943 -DE/DX = 0.0 ! ! A30 A(5,11,6) 42.8299 -DE/DX = 0.0 ! ! A31 A(5,11,7) 127.0658 -DE/DX = 0.0 ! ! A32 A(5,11,12) 90.7663 -DE/DX = 0.0 ! ! A33 A(5,11,13) 70.6869 -DE/DX = 0.0 ! ! A34 A(6,11,7) 92.9705 -DE/DX = 0.0 ! ! A35 A(6,11,12) 87.503 -DE/DX = 0.0 ! ! A36 A(6,11,13) 110.7728 -DE/DX = 0.0 ! ! A37 A(7,11,12) 119.9618 -DE/DX = 0.0 ! ! A38 A(7,11,13) 120.827 -DE/DX = 0.0 ! ! A39 A(12,11,13) 114.6517 -DE/DX = 0.0 ! ! A40 A(1,14,9) 101.5901 -DE/DX = 0.0 ! ! A41 A(2,14,3) 42.8262 -DE/DX = 0.0 ! ! A42 A(2,14,9) 127.0591 -DE/DX = 0.0 ! ! A43 A(2,14,15) 70.6825 -DE/DX = 0.0 ! ! A44 A(2,14,16) 90.7738 -DE/DX = 0.0 ! ! A45 A(3,14,9) 92.9681 -DE/DX = 0.0 ! ! A46 A(3,14,15) 110.7646 -DE/DX = 0.0 ! ! A47 A(3,14,16) 87.5112 -DE/DX = 0.0 ! ! A48 A(9,14,15) 120.8268 -DE/DX = 0.0 ! ! A49 A(9,14,16) 119.9628 -DE/DX = 0.0 ! ! A50 A(15,14,16) 114.6523 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.005 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 153.5421 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.7068 -DE/DX = 0.0 ! ! D4 D(2,1,4,12) -105.0663 -DE/DX = 0.0 ! ! D5 D(2,1,4,13) -77.5096 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -153.5343 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 0.0029 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) 103.754 -DE/DX = 0.0 ! ! D9 D(3,1,4,12) 101.3945 -DE/DX = 0.0 ! ! D10 D(3,1,4,13) 128.9512 -DE/DX = 0.0 ! ! D11 D(14,1,4,5) 102.7121 -DE/DX = 0.0 ! ! D12 D(14,1,4,6) -103.7507 -DE/DX = 0.0 ! ! D13 D(14,1,4,11) 0.0004 -DE/DX = 0.0 ! ! D14 D(14,1,4,12) -2.3591 -DE/DX = 0.0 ! ! D15 D(14,1,4,13) 25.1976 -DE/DX = 0.0 ! ! D16 D(15,1,4,5) 77.5161 -DE/DX = 0.0 ! ! D17 D(15,1,4,6) -128.9467 -DE/DX = 0.0 ! ! D18 D(15,1,4,11) -25.1956 -DE/DX = 0.0 ! ! D19 D(15,1,4,12) -27.5551 -DE/DX = 0.0 ! ! D20 D(15,1,4,13) 0.0016 -DE/DX = 0.0 ! ! D21 D(16,1,4,5) 105.0701 -DE/DX = 0.0 ! ! D22 D(16,1,4,6) -101.3927 -DE/DX = 0.0 ! ! D23 D(16,1,4,11) 2.3584 -DE/DX = 0.0 ! ! D24 D(16,1,4,12) -0.0011 -DE/DX = 0.0 ! ! D25 D(16,1,4,13) 27.5556 -DE/DX = 0.0 ! ! D26 D(4,1,14,9) 50.5521 -DE/DX = 0.0 ! ! D27 D(1,4,11,7) -50.5524 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0011 -DE/DX = 0.0 ! ! D29 D(8,7,9,14) 166.6455 -DE/DX = 0.0 ! ! D30 D(11,7,9,10) -166.6466 -DE/DX = 0.0 ! ! D31 D(11,7,9,14) -0.0022 -DE/DX = 0.0 ! ! D32 D(8,7,11,4) -107.7614 -DE/DX = 0.0 ! ! D33 D(8,7,11,5) -111.7467 -DE/DX = 0.0 ! ! D34 D(8,7,11,6) -83.5246 -DE/DX = 0.0 ! ! D35 D(8,7,11,12) 5.3041 -DE/DX = 0.0 ! ! D36 D(8,7,11,13) 160.0817 -DE/DX = 0.0 ! ! D37 D(9,7,11,4) 58.8028 -DE/DX = 0.0 ! ! D38 D(9,7,11,5) 54.8175 -DE/DX = 0.0 ! ! D39 D(9,7,11,6) 83.0396 -DE/DX = 0.0 ! ! D40 D(9,7,11,12) 171.8683 -DE/DX = 0.0 ! ! D41 D(9,7,11,13) -33.3541 -DE/DX = 0.0 ! ! D42 D(7,9,14,1) -58.7922 -DE/DX = 0.0 ! ! D43 D(7,9,14,2) -54.8059 -DE/DX = 0.0 ! ! D44 D(7,9,14,3) -83.0263 -DE/DX = 0.0 ! ! D45 D(7,9,14,15) 33.3557 -DE/DX = 0.0 ! ! D46 D(7,9,14,16) -171.8631 -DE/DX = 0.0 ! ! D47 D(10,9,14,1) 107.7686 -DE/DX = 0.0 ! ! D48 D(10,9,14,2) 111.7549 -DE/DX = 0.0 ! ! D49 D(10,9,14,3) 83.5345 -DE/DX = 0.0 ! ! D50 D(10,9,14,15) -160.0835 -DE/DX = 0.0 ! ! D51 D(10,9,14,16) -5.3023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856236 2.016018 -1.515961 2 1 0 2.844574 1.750168 -1.191198 3 1 0 1.421515 1.356396 -2.238836 4 6 0 1.444111 3.326831 -1.445822 5 1 0 2.113285 4.076179 -1.066817 6 1 0 0.688824 3.686741 -2.114095 7 6 0 -0.779886 2.553912 0.113609 8 1 0 -1.781552 2.789743 -0.195480 9 6 0 -0.362288 1.225339 0.042653 10 1 0 -1.059115 0.491395 -0.318244 11 6 0 0.113547 3.575563 0.300458 12 1 0 -0.213739 4.595711 0.221291 13 1 0 0.993161 3.433533 0.894265 14 6 0 0.959588 0.884045 0.156668 15 1 0 1.618481 1.444308 0.788002 16 1 0 1.270832 -0.126889 -0.031045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073760 0.000000 3 H 1.070809 1.810442 0.000000 4 C 1.375862 2.124146 2.124146 0.000000 5 H 2.124162 2.441430 3.041281 1.073760 0.000000 6 H 2.124131 3.041269 2.445997 1.070786 1.810398 7 C 3.145468 3.935129 3.437181 2.824073 3.475793 8 H 3.946622 4.844917 4.060717 3.500960 4.193317 9 C 2.824234 3.475888 2.899021 3.145616 3.935311 10 H 3.501182 4.193489 3.254294 3.946805 4.845117 11 C 2.961169 3.607715 3.617111 2.209470 2.473663 12 H 3.735994 4.409707 4.383998 2.671663 2.710014 13 H 2.926335 3.257392 3.783426 2.385529 2.348087 14 C 2.209758 2.473880 2.484942 2.961408 3.607998 15 H 2.385713 2.348209 3.034514 2.926477 3.257595 16 H 2.672026 2.710344 2.664054 3.736282 4.410026 6 7 8 9 10 6 H 0.000000 7 C 2.898806 0.000000 8 H 3.253989 1.074471 0.000000 9 C 3.437280 1.394464 2.125647 0.000000 10 H 4.060863 2.125663 2.412341 1.074472 0.000000 11 C 2.484626 1.370002 2.110657 2.411728 3.357085 12 H 2.663620 2.121570 2.427604 3.378369 4.225064 13 H 3.034298 2.127640 3.049762 2.727381 3.786581 14 C 3.617290 2.411655 3.357014 1.369977 2.110659 15 H 3.783508 2.727304 3.786510 2.127660 3.049810 16 H 4.384245 3.378323 4.225024 2.121564 2.427635 11 12 13 14 15 11 C 0.000000 12 H 1.074283 0.000000 13 H 1.070747 1.805590 0.000000 14 C 2.825018 3.893242 2.654254 0.000000 15 H 2.654199 3.689109 2.087902 1.070801 0.000000 16 H 3.893244 4.956871 3.689161 1.074289 1.805646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529448 0.688570 0.230376 2 1 0 2.037133 1.221589 -0.551357 3 1 0 1.423392 1.223559 1.151881 4 6 0 1.530038 -0.687293 0.230322 5 1 0 2.038239 -1.219840 -0.551397 6 1 0 1.424396 -1.222439 1.151757 7 6 0 -1.293372 -0.697802 0.290614 8 1 0 -1.828551 -1.207024 1.070848 9 6 0 -1.294132 0.696662 0.290622 10 1 0 -1.829843 1.205317 1.070861 11 6 0 -0.427231 -1.412654 -0.494045 12 1 0 -0.355652 -2.478543 -0.380726 13 1 0 -0.123047 -1.043964 -1.452189 14 6 0 -0.428715 1.412364 -0.494020 15 1 0 -0.124121 1.043938 -1.452195 16 1 0 -0.358165 2.478327 -0.380698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453661 3.6240388 2.3545166 ********************************************************************** 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 -- -11.17187 -11.17140 -11.16235 -11.16211 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79316 -0.71238 -0.67579 -0.63968 -0.59520 Alpha occ. eigenvalues -- -0.56718 -0.56499 -0.51452 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14240 0.17296 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32851 0.33399 0.33553 0.35653 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44670 0.49574 0.53395 Alpha virt. eigenvalues -- 0.60226 0.66368 0.83944 0.88186 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00717 1.02726 1.06611 Alpha virt. eigenvalues -- 1.08579 1.08639 1.10664 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20795 1.30191 1.31992 1.32448 1.33318 Alpha virt. eigenvalues -- 1.37295 1.38084 1.39956 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47233 1.52605 1.57275 1.63118 1.67553 Alpha virt. eigenvalues -- 1.78621 1.88040 1.92909 2.21314 2.29892 Alpha virt. eigenvalues -- 2.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343517 0.392411 0.396626 0.439480 -0.049513 -0.046139 2 H 0.392411 0.478603 -0.024569 -0.049521 -0.002415 0.002164 3 H 0.396626 -0.024569 0.461718 -0.046143 0.002164 -0.002516 4 C 0.439480 -0.049521 -0.046143 5.343621 0.392410 0.396625 5 H -0.049513 -0.002415 0.002164 0.392410 0.478595 -0.024572 6 H -0.046139 0.002164 -0.002516 0.396625 -0.024572 0.461715 7 C -0.023501 0.000116 0.000717 -0.028700 0.000491 -0.003436 8 H -0.000030 0.000001 0.000006 0.000679 -0.000006 0.000067 9 C -0.028673 0.000491 -0.003434 -0.023482 0.000116 0.000717 10 H 0.000679 -0.000006 0.000067 -0.000030 0.000001 0.000006 11 C -0.016162 0.001090 0.000841 0.057098 -0.010772 -0.010065 12 H 0.000408 -0.000009 -0.000011 -0.005135 -0.000034 -0.000223 13 H -0.004677 0.000160 0.000012 -0.018154 -0.001612 0.000590 14 C 0.057135 -0.010765 -0.010053 -0.016144 0.001089 0.000840 15 H -0.018142 -0.001610 0.000590 -0.004674 0.000160 0.000012 16 H -0.005128 -0.000034 -0.000222 0.000407 -0.000009 -0.000011 7 8 9 10 11 12 1 C -0.023501 -0.000030 -0.028673 0.000679 -0.016162 0.000408 2 H 0.000116 0.000001 0.000491 -0.000006 0.001090 -0.000009 3 H 0.000717 0.000006 -0.003434 0.000067 0.000841 -0.000011 4 C -0.028700 0.000679 -0.023482 -0.000030 0.057098 -0.005135 5 H 0.000491 -0.000006 0.000116 0.000001 -0.010772 -0.000034 6 H -0.003436 0.000067 0.000717 0.000006 -0.010065 -0.000223 7 C 5.237749 0.406087 0.426711 -0.038915 0.464868 -0.046106 8 H 0.406087 0.451176 -0.038918 -0.001633 -0.038996 -0.002546 9 C 0.426711 -0.038918 5.237729 0.406086 -0.101923 0.003348 10 H -0.038915 -0.001633 0.406086 0.451163 0.002419 -0.000044 11 C 0.464868 -0.038996 -0.101923 0.002419 5.308015 0.391032 12 H -0.046106 -0.002546 0.003348 -0.000044 0.391032 0.470318 13 H -0.053643 0.001903 0.000359 0.000042 0.400323 -0.024174 14 C -0.101946 0.002420 0.464859 -0.038992 -0.029673 0.000194 15 H 0.000359 0.000042 -0.053647 0.001903 -0.000046 -0.000035 16 H 0.003348 -0.000044 -0.046109 -0.002546 0.000194 -0.000001 13 14 15 16 1 C -0.004677 0.057135 -0.018142 -0.005128 2 H 0.000160 -0.010765 -0.001610 -0.000034 3 H 0.000012 -0.010053 0.000590 -0.000222 4 C -0.018154 -0.016144 -0.004674 0.000407 5 H -0.001612 0.001089 0.000160 -0.000009 6 H 0.000590 0.000840 0.000012 -0.000011 7 C -0.053643 -0.101946 0.000359 0.003348 8 H 0.001903 0.002420 0.000042 -0.000044 9 C 0.000359 0.464859 -0.053647 -0.046109 10 H 0.000042 -0.038992 0.001903 -0.002546 11 C 0.400323 -0.029673 -0.000046 0.000194 12 H -0.024174 0.000194 -0.000035 -0.000001 13 H 0.464848 -0.000045 0.004263 -0.000035 14 C -0.000045 5.307929 0.400321 0.391034 15 H 0.004263 0.400321 0.464862 -0.024172 16 H -0.000035 0.391034 -0.024172 0.470321 Mulliken atomic charges: 1 1 C -0.438290 2 H 0.213894 3 H 0.224209 4 C -0.438339 5 H 0.213908 6 H 0.224226 7 C -0.244198 8 H 0.219792 9 C -0.244230 10 H 0.219800 11 C -0.418243 12 H 0.213017 13 H 0.229837 14 C -0.418206 15 H 0.229815 16 H 0.213006 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000187 4 C -0.000205 7 C -0.024406 9 C -0.024429 11 C 0.024611 14 C 0.024616 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.2456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5720 Y= 0.0001 Z= -0.0645 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4382 YY= -35.8792 ZZ= -37.4484 XY= -0.0036 XZ= -3.1318 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8496 YY= 2.7094 ZZ= 1.1403 XY= -0.0036 XZ= -3.1318 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5912 YYY= 0.0016 ZZZ= -0.4238 XYY= 1.5838 XXY= -0.0006 XXZ= 2.4915 XZZ= 1.1429 YZZ= 0.0005 YYZ= 1.1561 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1710 YYYY= -301.8696 ZZZZ= -99.5491 XXXY= -0.0181 XXXZ= -20.6219 YYYX= -0.0161 YYYZ= -0.0078 ZZZX= -4.3665 ZZZY= -0.0016 XXYY= -119.1920 XXZZ= -80.2027 YYZZ= -69.6689 XXYZ= -0.0027 YYXZ= -5.4942 ZZXY= -0.0005 N-N= 2.275537734087D+02 E-N=-9.934081334204D+02 KE= 2.311843221061D+02 1|1|UNPC-CHWS-265|FTS|RHF|3-21G|C6H10|JL5810|11-Mar-2013|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g||Cyclohexene TS HF 3-21G optimisation fr equency||0,1|C,1.8562359425,2.016018264,-1.5159609465|H,2.8445744633,1 .7501682257,-1.1911975635|H,1.4215148908,1.3563964775,-2.2388364284|C, 1.4441106318,3.3268310763,-1.445821709|H,2.1132849005,4.0761787456,-1. 0668172105|H,0.6888236533,3.6867411392,-2.1140950201|C,-0.7798857186,2 .5539124358,0.1136094713|H,-1.7815524029,2.7897425273,-0.1954801181|C, -0.3622878101,1.2253393598,0.0426526201|H,-1.0591152796,0.4913949089,- 0.3182435247|C,0.1135474705,3.5755630025,0.3004577503|H,-0.2137385119, 4.5957105003,0.2212911899|H,0.9931610639,3.433533209,0.8942651625|C,0. 9595882493,0.8840453718,0.156668474|H,1.6184806085,1.4443079826,0.7880 017339|H,1.2708317949,-0.1268889373,-0.0310448275||Version=EM64W-G09Re vC.01|State=1-A|HF=-231.6032086|RMSD=3.683e-009|RMSF=1.017e-005|Dipole =0.1884777,0.0650712,-0.1073635|Quadrupole=0.7336675,1.7956589,-2.5293 263,-0.5285027,2.3613187,0.9850514|PG=C01 [X(C6H10)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 14:44:20 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=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: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_TS_HF_3_21G_opt_freq.chk ---------------------------------------------- Cyclohexene TS HF 3-21G optimisation frequency ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8562359425,2.016018264,-1.5159609465 H,0,2.8445744633,1.7501682257,-1.1911975635 H,0,1.4215148908,1.3563964775,-2.2388364284 C,0,1.4441106318,3.3268310763,-1.445821709 H,0,2.1132849005,4.0761787456,-1.0668172105 H,0,0.6888236533,3.6867411392,-2.1140950201 C,0,-0.7798857186,2.5539124358,0.1136094713 H,0,-1.7815524029,2.7897425273,-0.1954801181 C,0,-0.3622878101,1.2253393598,0.0426526201 H,0,-1.0591152796,0.4913949089,-0.3182435247 C,0,0.1135474705,3.5755630025,0.3004577503 H,0,-0.2137385119,4.5957105003,0.2212911899 H,0,0.9931610639,3.433533209,0.8942651625 C,0,0.9595882493,0.8840453718,0.156668474 H,0,1.6184806085,1.4443079826,0.7880017339 H,0,1.2708317949,-0.1268889373,-0.0310448275 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0708 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3759 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2098 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3857 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.672 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.4739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.4849 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0738 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.2095 calculate D2E/DX2 analytically ! ! R12 R(4,12) 2.6717 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.3855 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.4737 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.4846 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0745 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.3945 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.37 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0745 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.37 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0707 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.1723 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7472 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 74.9482 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 80.5036 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.9794 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 117.6368 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 78.0061 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 109.1421 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 98.5821 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 132.0753 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 41.3487 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 119.7487 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 119.9797 calculate D2E/DX2 analytically ! ! A14 A(1,4,11) 109.1432 calculate D2E/DX2 analytically ! ! A15 A(1,4,12) 132.0801 calculate D2E/DX2 analytically ! ! A16 A(1,4,13) 98.5832 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 115.1698 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 80.5039 calculate D2E/DX2 analytically ! ! A19 A(5,4,13) 74.9505 calculate D2E/DX2 analytically ! ! A20 A(6,4,12) 78.0009 calculate D2E/DX2 analytically ! ! A21 A(6,4,13) 117.6349 calculate D2E/DX2 analytically ! ! A22 A(12,4,13) 41.3526 calculate D2E/DX2 analytically ! ! A23 A(8,7,9) 118.2717 calculate D2E/DX2 analytically ! ! A24 A(8,7,11) 118.9149 calculate D2E/DX2 analytically ! ! A25 A(9,7,11) 121.4757 calculate D2E/DX2 analytically ! ! A26 A(7,9,10) 118.2731 calculate D2E/DX2 analytically ! ! A27 A(7,9,14) 121.4713 calculate D2E/DX2 analytically ! ! A28 A(10,9,14) 118.9171 calculate D2E/DX2 analytically ! ! A29 A(4,11,7) 101.5943 calculate D2E/DX2 analytically ! ! A30 A(5,11,6) 42.8299 calculate D2E/DX2 analytically ! ! A31 A(5,11,7) 127.0658 calculate D2E/DX2 analytically ! ! A32 A(5,11,12) 90.7663 calculate D2E/DX2 analytically ! ! A33 A(5,11,13) 70.6869 calculate D2E/DX2 analytically ! ! A34 A(6,11,7) 92.9705 calculate D2E/DX2 analytically ! ! A35 A(6,11,12) 87.503 calculate D2E/DX2 analytically ! ! A36 A(6,11,13) 110.7728 calculate D2E/DX2 analytically ! ! A37 A(7,11,12) 119.9618 calculate D2E/DX2 analytically ! ! A38 A(7,11,13) 120.827 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 114.6517 calculate D2E/DX2 analytically ! ! A40 A(1,14,9) 101.5901 calculate D2E/DX2 analytically ! ! A41 A(2,14,3) 42.8262 calculate D2E/DX2 analytically ! ! A42 A(2,14,9) 127.0591 calculate D2E/DX2 analytically ! ! A43 A(2,14,15) 70.6825 calculate D2E/DX2 analytically ! ! A44 A(2,14,16) 90.7738 calculate D2E/DX2 analytically ! ! A45 A(3,14,9) 92.9681 calculate D2E/DX2 analytically ! ! A46 A(3,14,15) 110.7646 calculate D2E/DX2 analytically ! ! A47 A(3,14,16) 87.5112 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 120.8268 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 119.9628 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 114.6523 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.005 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 153.5421 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -102.7068 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,12) -105.0663 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,13) -77.5096 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -153.5343 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 0.0029 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) 103.754 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,12) 101.3945 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,13) 128.9512 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,5) 102.7121 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,6) -103.7507 calculate D2E/DX2 analytically ! ! D13 D(14,1,4,11) 0.0004 calculate D2E/DX2 analytically ! ! D14 D(14,1,4,12) -2.3591 calculate D2E/DX2 analytically ! ! D15 D(14,1,4,13) 25.1976 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,5) 77.5161 calculate D2E/DX2 analytically ! ! D17 D(15,1,4,6) -128.9467 calculate D2E/DX2 analytically ! ! D18 D(15,1,4,11) -25.1956 calculate D2E/DX2 analytically ! ! D19 D(15,1,4,12) -27.5551 calculate D2E/DX2 analytically ! ! D20 D(15,1,4,13) 0.0016 calculate D2E/DX2 analytically ! ! D21 D(16,1,4,5) 105.0701 calculate D2E/DX2 analytically ! ! D22 D(16,1,4,6) -101.3927 calculate D2E/DX2 analytically ! ! D23 D(16,1,4,11) 2.3584 calculate D2E/DX2 analytically ! ! D24 D(16,1,4,12) -0.0011 calculate D2E/DX2 analytically ! ! D25 D(16,1,4,13) 27.5556 calculate D2E/DX2 analytically ! ! D26 D(4,1,14,9) 50.5521 calculate D2E/DX2 analytically ! ! D27 D(1,4,11,7) -50.5524 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.0011 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,14) 166.6455 calculate D2E/DX2 analytically ! ! D30 D(11,7,9,10) -166.6466 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,14) -0.0022 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,4) -107.7614 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,5) -111.7467 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,6) -83.5246 calculate D2E/DX2 analytically ! ! D35 D(8,7,11,12) 5.3041 calculate D2E/DX2 analytically ! ! D36 D(8,7,11,13) 160.0817 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,4) 58.8028 calculate D2E/DX2 analytically ! ! D38 D(9,7,11,5) 54.8175 calculate D2E/DX2 analytically ! ! D39 D(9,7,11,6) 83.0396 calculate D2E/DX2 analytically ! ! D40 D(9,7,11,12) 171.8683 calculate D2E/DX2 analytically ! ! D41 D(9,7,11,13) -33.3541 calculate D2E/DX2 analytically ! ! D42 D(7,9,14,1) -58.7922 calculate D2E/DX2 analytically ! ! D43 D(7,9,14,2) -54.8059 calculate D2E/DX2 analytically ! ! D44 D(7,9,14,3) -83.0263 calculate D2E/DX2 analytically ! ! D45 D(7,9,14,15) 33.3557 calculate D2E/DX2 analytically ! ! D46 D(7,9,14,16) -171.8631 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,1) 107.7686 calculate D2E/DX2 analytically ! ! D48 D(10,9,14,2) 111.7549 calculate D2E/DX2 analytically ! ! D49 D(10,9,14,3) 83.5345 calculate D2E/DX2 analytically ! ! D50 D(10,9,14,15) -160.0835 calculate D2E/DX2 analytically ! ! D51 D(10,9,14,16) -5.3023 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856236 2.016018 -1.515961 2 1 0 2.844574 1.750168 -1.191198 3 1 0 1.421515 1.356396 -2.238836 4 6 0 1.444111 3.326831 -1.445822 5 1 0 2.113285 4.076179 -1.066817 6 1 0 0.688824 3.686741 -2.114095 7 6 0 -0.779886 2.553912 0.113609 8 1 0 -1.781552 2.789743 -0.195480 9 6 0 -0.362288 1.225339 0.042653 10 1 0 -1.059115 0.491395 -0.318244 11 6 0 0.113547 3.575563 0.300458 12 1 0 -0.213739 4.595711 0.221291 13 1 0 0.993161 3.433533 0.894265 14 6 0 0.959588 0.884045 0.156668 15 1 0 1.618481 1.444308 0.788002 16 1 0 1.270832 -0.126889 -0.031045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073760 0.000000 3 H 1.070809 1.810442 0.000000 4 C 1.375862 2.124146 2.124146 0.000000 5 H 2.124162 2.441430 3.041281 1.073760 0.000000 6 H 2.124131 3.041269 2.445997 1.070786 1.810398 7 C 3.145468 3.935129 3.437181 2.824073 3.475793 8 H 3.946622 4.844917 4.060717 3.500960 4.193317 9 C 2.824234 3.475888 2.899021 3.145616 3.935311 10 H 3.501182 4.193489 3.254294 3.946805 4.845117 11 C 2.961169 3.607715 3.617111 2.209470 2.473663 12 H 3.735994 4.409707 4.383998 2.671663 2.710014 13 H 2.926335 3.257392 3.783426 2.385529 2.348087 14 C 2.209758 2.473880 2.484942 2.961408 3.607998 15 H 2.385713 2.348209 3.034514 2.926477 3.257595 16 H 2.672026 2.710344 2.664054 3.736282 4.410026 6 7 8 9 10 6 H 0.000000 7 C 2.898806 0.000000 8 H 3.253989 1.074471 0.000000 9 C 3.437280 1.394464 2.125647 0.000000 10 H 4.060863 2.125663 2.412341 1.074472 0.000000 11 C 2.484626 1.370002 2.110657 2.411728 3.357085 12 H 2.663620 2.121570 2.427604 3.378369 4.225064 13 H 3.034298 2.127640 3.049762 2.727381 3.786581 14 C 3.617290 2.411655 3.357014 1.369977 2.110659 15 H 3.783508 2.727304 3.786510 2.127660 3.049810 16 H 4.384245 3.378323 4.225024 2.121564 2.427635 11 12 13 14 15 11 C 0.000000 12 H 1.074283 0.000000 13 H 1.070747 1.805590 0.000000 14 C 2.825018 3.893242 2.654254 0.000000 15 H 2.654199 3.689109 2.087902 1.070801 0.000000 16 H 3.893244 4.956871 3.689161 1.074289 1.805646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529448 0.688570 0.230376 2 1 0 2.037133 1.221589 -0.551357 3 1 0 1.423392 1.223559 1.151881 4 6 0 1.530038 -0.687293 0.230322 5 1 0 2.038239 -1.219840 -0.551397 6 1 0 1.424396 -1.222439 1.151757 7 6 0 -1.293372 -0.697802 0.290614 8 1 0 -1.828551 -1.207024 1.070848 9 6 0 -1.294132 0.696662 0.290622 10 1 0 -1.829843 1.205317 1.070861 11 6 0 -0.427231 -1.412654 -0.494045 12 1 0 -0.355652 -2.478543 -0.380726 13 1 0 -0.123047 -1.043964 -1.452189 14 6 0 -0.428715 1.412364 -0.494020 15 1 0 -0.124121 1.043938 -1.452195 16 1 0 -0.358165 2.478327 -0.380698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453661 3.6240388 2.3545166 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 227.5537734087 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: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_TS_HF_3_21G_opt_freq.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) = -231.603208560 A.U. after 1 cycles Convg = 0.4141D-09 -V/T = 2.0018 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= 2.90D+01 3.38D+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= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.77D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.14D-10 2.80D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.69D-12 4.86D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.59D-14 5.24D-08. Inverted reduced A of dimension 32 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= 6.68D-02 1.03D-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= 3.02D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-05 1.11D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 6.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 4.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.75D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.85D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17187 -11.17140 -11.16235 -11.16211 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79316 -0.71238 -0.67579 -0.63968 -0.59520 Alpha occ. eigenvalues -- -0.56718 -0.56499 -0.51452 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14240 0.17296 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32851 0.33399 0.33553 0.35653 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44670 0.49574 0.53395 Alpha virt. eigenvalues -- 0.60226 0.66368 0.83944 0.88186 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00717 1.02726 1.06611 Alpha virt. eigenvalues -- 1.08579 1.08639 1.10664 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20795 1.30191 1.31992 1.32448 1.33318 Alpha virt. eigenvalues -- 1.37295 1.38084 1.39956 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47233 1.52605 1.57275 1.63118 1.67553 Alpha virt. eigenvalues -- 1.78621 1.88040 1.92909 2.21314 2.29892 Alpha virt. eigenvalues -- 2.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343517 0.392411 0.396626 0.439480 -0.049513 -0.046139 2 H 0.392411 0.478603 -0.024569 -0.049521 -0.002415 0.002164 3 H 0.396626 -0.024569 0.461718 -0.046143 0.002164 -0.002516 4 C 0.439480 -0.049521 -0.046143 5.343621 0.392410 0.396625 5 H -0.049513 -0.002415 0.002164 0.392410 0.478595 -0.024572 6 H -0.046139 0.002164 -0.002516 0.396625 -0.024572 0.461715 7 C -0.023501 0.000116 0.000717 -0.028700 0.000491 -0.003436 8 H -0.000030 0.000001 0.000006 0.000679 -0.000006 0.000067 9 C -0.028673 0.000491 -0.003434 -0.023482 0.000116 0.000717 10 H 0.000679 -0.000006 0.000067 -0.000030 0.000001 0.000006 11 C -0.016162 0.001090 0.000841 0.057098 -0.010772 -0.010065 12 H 0.000408 -0.000009 -0.000011 -0.005135 -0.000034 -0.000223 13 H -0.004677 0.000160 0.000012 -0.018154 -0.001612 0.000590 14 C 0.057135 -0.010765 -0.010053 -0.016144 0.001089 0.000840 15 H -0.018142 -0.001610 0.000590 -0.004674 0.000160 0.000012 16 H -0.005128 -0.000034 -0.000222 0.000407 -0.000009 -0.000011 7 8 9 10 11 12 1 C -0.023501 -0.000030 -0.028673 0.000679 -0.016162 0.000408 2 H 0.000116 0.000001 0.000491 -0.000006 0.001090 -0.000009 3 H 0.000717 0.000006 -0.003434 0.000067 0.000841 -0.000011 4 C -0.028700 0.000679 -0.023482 -0.000030 0.057098 -0.005135 5 H 0.000491 -0.000006 0.000116 0.000001 -0.010772 -0.000034 6 H -0.003436 0.000067 0.000717 0.000006 -0.010065 -0.000223 7 C 5.237749 0.406087 0.426711 -0.038915 0.464868 -0.046106 8 H 0.406087 0.451176 -0.038918 -0.001633 -0.038996 -0.002546 9 C 0.426711 -0.038918 5.237728 0.406086 -0.101923 0.003348 10 H -0.038915 -0.001633 0.406086 0.451163 0.002419 -0.000044 11 C 0.464868 -0.038996 -0.101923 0.002419 5.308015 0.391032 12 H -0.046106 -0.002546 0.003348 -0.000044 0.391032 0.470318 13 H -0.053643 0.001903 0.000359 0.000042 0.400323 -0.024174 14 C -0.101946 0.002420 0.464859 -0.038992 -0.029673 0.000194 15 H 0.000359 0.000042 -0.053647 0.001903 -0.000046 -0.000035 16 H 0.003348 -0.000044 -0.046109 -0.002546 0.000194 -0.000001 13 14 15 16 1 C -0.004677 0.057135 -0.018142 -0.005128 2 H 0.000160 -0.010765 -0.001610 -0.000034 3 H 0.000012 -0.010053 0.000590 -0.000222 4 C -0.018154 -0.016144 -0.004674 0.000407 5 H -0.001612 0.001089 0.000160 -0.000009 6 H 0.000590 0.000840 0.000012 -0.000011 7 C -0.053643 -0.101946 0.000359 0.003348 8 H 0.001903 0.002420 0.000042 -0.000044 9 C 0.000359 0.464859 -0.053647 -0.046109 10 H 0.000042 -0.038992 0.001903 -0.002546 11 C 0.400323 -0.029673 -0.000046 0.000194 12 H -0.024174 0.000194 -0.000035 -0.000001 13 H 0.464848 -0.000045 0.004263 -0.000035 14 C -0.000045 5.307929 0.400321 0.391034 15 H 0.004263 0.400321 0.464862 -0.024172 16 H -0.000035 0.391034 -0.024172 0.470321 Mulliken atomic charges: 1 1 C -0.438290 2 H 0.213894 3 H 0.224209 4 C -0.438339 5 H 0.213908 6 H 0.224226 7 C -0.244198 8 H 0.219792 9 C -0.244230 10 H 0.219800 11 C -0.418243 12 H 0.213017 13 H 0.229837 14 C -0.418206 15 H 0.229815 16 H 0.213006 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000187 4 C -0.000205 7 C -0.024406 9 C -0.024429 11 C 0.024611 14 C 0.024616 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.048065 2 H 0.023902 3 H 0.009122 4 C -0.048063 5 H 0.023919 6 H 0.009126 7 C -0.109217 8 H 0.029480 9 C -0.109117 10 H 0.029492 11 C 0.065742 12 H 0.016423 13 H 0.012570 14 C 0.065711 15 H 0.012570 16 H 0.016403 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015041 2 H 0.000000 3 H 0.000000 4 C -0.015018 5 H 0.000000 6 H 0.000000 7 C -0.079737 8 H 0.000000 9 C -0.079625 10 H 0.000000 11 C 0.094736 12 H 0.000000 13 H 0.000000 14 C 0.094685 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5720 Y= 0.0001 Z= -0.0645 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4382 YY= -35.8792 ZZ= -37.4484 XY= -0.0036 XZ= -3.1318 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8496 YY= 2.7094 ZZ= 1.1403 XY= -0.0036 XZ= -3.1318 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5912 YYY= 0.0016 ZZZ= -0.4238 XYY= 1.5838 XXY= -0.0006 XXZ= 2.4915 XZZ= 1.1429 YZZ= 0.0005 YYZ= 1.1561 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1710 YYYY= -301.8696 ZZZZ= -99.5491 XXXY= -0.0181 XXXZ= -20.6219 YYYX= -0.0161 YYYZ= -0.0078 ZZZX= -4.3665 ZZZY= -0.0016 XXYY= -119.1920 XXZZ= -80.2027 YYZZ= -69.6689 XXYZ= -0.0027 YYXZ= -5.4942 ZZXY= -0.0005 N-N= 2.275537734087D+02 E-N=-9.934081334218D+02 KE= 2.311843221090D+02 Exact polarizability: 65.860 -0.006 73.837 -7.847 -0.004 45.331 Approx polarizability: 63.455 -0.005 72.912 -9.116 -0.004 42.211 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 --- -818.2305 -3.5101 -2.2570 -0.0009 -0.0009 -0.0005 Low frequencies --- 0.7234 166.5079 284.3790 ****** 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 -- -818.2305 166.5079 284.3790 Red. masses -- 7.0075 2.0104 4.4036 Frc consts -- 2.7642 0.0328 0.2098 IR Inten -- 9.3105 0.6928 1.1452 Raman Activ -- 185.9816 0.1521 5.9197 Depolar (P) -- 0.4421 0.7500 0.7500 Depolar (U) -- 0.6131 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.14 0.11 -0.07 0.02 0.17 -0.06 0.19 -0.07 2 1 -0.20 0.04 -0.09 -0.04 0.27 0.36 -0.03 0.13 -0.11 3 1 -0.20 0.02 -0.05 -0.21 -0.23 0.30 0.04 0.26 -0.09 4 6 0.32 0.14 0.11 0.07 0.02 -0.17 0.06 0.19 0.07 5 1 -0.20 -0.04 -0.09 0.04 0.27 -0.36 0.03 0.13 0.11 6 1 -0.20 -0.02 -0.05 0.21 -0.23 -0.30 -0.04 0.26 0.09 7 6 0.02 -0.10 -0.04 -0.01 0.02 0.05 -0.12 -0.05 -0.06 8 1 0.12 0.00 0.09 0.00 0.09 0.10 -0.23 -0.02 -0.11 9 6 0.02 0.10 -0.04 0.01 0.02 -0.05 0.12 -0.05 0.06 10 1 0.12 0.00 0.09 0.00 0.09 -0.10 0.23 -0.02 0.11 11 6 -0.33 -0.09 -0.08 -0.05 -0.04 0.06 -0.24 -0.15 -0.09 12 1 -0.11 -0.06 -0.02 -0.05 -0.03 0.14 -0.35 -0.16 -0.11 13 1 0.24 0.08 0.18 -0.10 -0.12 0.02 -0.06 -0.12 -0.02 14 6 -0.33 0.09 -0.08 0.05 -0.04 -0.06 0.24 -0.15 0.09 15 1 0.24 -0.08 0.18 0.10 -0.12 -0.02 0.06 -0.12 0.02 16 1 -0.11 0.06 -0.02 0.05 -0.03 -0.14 0.35 -0.16 0.11 4 5 6 A A A Frequencies -- 324.4387 426.8677 476.3607 Red. masses -- 2.7560 2.5597 2.6355 Frc consts -- 0.1709 0.2748 0.3524 IR Inten -- 0.5659 0.2493 2.9934 Raman Activ -- 10.2429 8.2746 7.0833 Depolar (P) -- 0.6209 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 0.08 0.06 2 1 0.00 0.00 0.15 0.05 0.01 -0.01 0.29 0.01 0.05 3 1 -0.26 0.00 0.05 0.09 0.01 0.01 0.33 0.07 0.09 4 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 0.08 -0.06 5 1 0.00 0.00 0.15 0.05 -0.01 -0.01 -0.29 0.01 -0.05 6 1 -0.26 0.00 0.05 0.09 -0.01 0.01 -0.33 0.07 -0.09 7 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 -0.05 0.07 8 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 0.21 -0.02 0.21 9 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 -0.05 -0.07 10 1 0.37 0.03 0.22 -0.16 0.12 -0.07 -0.21 -0.02 -0.21 11 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 -0.04 -0.03 -0.03 12 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 0.14 -0.01 0.05 13 1 -0.14 0.14 -0.15 0.00 0.47 0.06 -0.30 -0.05 -0.13 14 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 0.04 -0.03 0.03 15 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 0.30 -0.05 0.13 16 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 -0.14 -0.01 -0.05 7 8 9 A A A Frequencies -- 567.4386 668.8105 730.6725 Red. masses -- 2.6457 2.0082 1.1030 Frc consts -- 0.5019 0.5292 0.3470 IR Inten -- 0.5500 0.2277 4.0999 Raman Activ -- 6.5087 1.1964 15.1468 Depolar (P) -- 0.7500 0.7500 0.5996 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 2 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 3 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 4 6 0.13 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 5 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.09 0.27 6 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 7 6 0.13 0.00 0.14 -0.11 -0.11 0.10 -0.02 0.00 0.02 8 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 9 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 10 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 11 6 -0.09 0.02 -0.09 -0.02 0.07 0.07 0.00 0.00 0.01 12 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 13 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 14 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 15 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 16 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.06 10 11 12 A A A Frequencies -- 789.5024 867.8461 896.3695 Red. masses -- 1.2067 1.2973 1.4426 Frc consts -- 0.4432 0.5757 0.6829 IR Inten -- 45.8184 0.7161 1.1305 Raman Activ -- 9.6581 107.6952 4.5573 Depolar (P) -- 0.6674 0.2147 0.7500 Depolar (U) -- 0.8006 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.05 0.06 0.04 0.04 0.02 0.01 2 1 0.06 -0.01 0.02 0.27 -0.09 0.07 0.11 0.02 0.05 3 1 0.02 0.00 0.00 0.38 0.06 0.09 -0.01 -0.02 0.03 4 6 -0.01 -0.01 -0.01 0.05 -0.06 0.04 -0.04 0.02 -0.01 5 1 0.06 0.01 0.02 0.27 0.09 0.07 -0.11 0.02 -0.05 6 1 0.02 0.00 0.00 0.38 -0.06 0.09 0.01 -0.02 -0.03 7 6 0.06 0.01 0.04 -0.04 0.04 0.01 0.11 0.03 0.05 8 1 -0.37 -0.04 -0.29 0.04 0.04 0.07 -0.09 -0.01 -0.12 9 6 0.06 -0.01 0.04 -0.04 -0.04 0.01 -0.11 0.03 -0.05 10 1 -0.37 0.04 -0.29 0.04 -0.04 0.07 0.09 -0.01 0.12 11 6 -0.01 -0.05 0.00 -0.02 -0.02 -0.05 0.02 -0.04 0.02 12 1 -0.36 -0.11 -0.29 -0.24 -0.04 -0.04 -0.44 -0.11 -0.32 13 1 0.14 0.09 0.11 -0.32 -0.17 -0.21 0.29 0.13 0.18 14 6 -0.01 0.05 0.00 -0.02 0.02 -0.05 -0.02 -0.04 -0.02 15 1 0.14 -0.09 0.11 -0.32 0.17 -0.21 -0.29 0.13 -0.18 16 1 -0.36 0.11 -0.29 -0.24 0.04 -0.04 0.44 -0.11 0.32 13 14 15 A A A Frequencies -- 966.5661 1045.2236 1090.3348 Red. masses -- 1.0262 1.7383 1.2142 Frc consts -- 0.5649 1.1189 0.8505 IR Inten -- 0.4605 16.8215 18.8411 Raman Activ -- 7.3555 11.3215 6.4905 Depolar (P) -- 0.6253 0.0495 0.1019 Depolar (U) -- 0.7694 0.0943 0.1850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.02 2 1 0.18 -0.43 -0.15 -0.10 0.01 -0.05 0.08 -0.03 0.02 3 1 -0.09 0.42 -0.25 -0.10 0.04 -0.04 0.00 0.00 -0.01 4 6 -0.01 0.01 0.02 0.01 0.01 0.01 -0.01 0.00 -0.02 5 1 0.18 0.43 -0.15 -0.10 -0.01 -0.05 0.07 0.03 0.02 6 1 -0.09 -0.42 -0.25 -0.10 -0.04 -0.04 0.00 0.00 -0.01 7 6 0.00 -0.01 0.00 0.07 0.10 -0.01 -0.02 0.03 -0.06 8 1 -0.02 -0.01 -0.01 -0.07 0.01 -0.18 0.35 0.14 0.26 9 6 0.00 0.01 0.00 0.07 -0.10 -0.01 -0.02 -0.03 -0.06 10 1 -0.02 0.01 -0.01 -0.07 -0.01 -0.18 0.35 -0.14 0.26 11 6 0.00 0.00 0.00 -0.04 0.13 0.00 0.01 0.02 0.06 12 1 0.06 0.01 0.02 -0.33 0.15 0.42 -0.38 -0.03 -0.18 13 1 0.04 0.01 0.02 0.10 -0.27 -0.10 0.23 0.10 0.17 14 6 0.00 0.00 0.00 -0.04 -0.13 0.00 0.01 -0.02 0.06 15 1 0.04 -0.01 0.02 0.10 0.27 -0.10 0.23 -0.10 0.17 16 1 0.06 -0.01 0.02 -0.33 -0.15 0.42 -0.39 0.03 -0.18 16 17 18 A A A Frequencies -- 1097.9536 1116.0132 1145.9405 Red. masses -- 1.1651 1.1512 1.2006 Frc consts -- 0.8275 0.8448 0.9289 IR Inten -- 15.9669 0.6126 12.5526 Raman Activ -- 1.8874 0.4114 0.8711 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 0.04 0.00 -0.05 -0.02 0.01 0.02 2 1 -0.44 0.08 -0.21 0.28 0.07 0.16 -0.08 -0.02 -0.04 3 1 -0.13 0.11 -0.06 -0.54 0.00 -0.12 0.25 -0.01 0.07 4 6 -0.05 -0.01 -0.04 -0.04 0.00 0.05 0.02 0.01 -0.02 5 1 0.44 0.08 0.21 -0.28 0.07 -0.16 0.08 -0.02 0.04 6 1 0.13 0.11 0.06 0.54 0.00 0.12 -0.25 -0.01 -0.07 7 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 8 1 -0.03 0.04 0.02 0.20 0.02 0.14 0.43 0.09 0.34 9 6 0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 10 1 0.03 0.04 -0.02 -0.20 0.02 -0.14 -0.43 0.09 -0.34 11 6 0.05 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 0.02 12 1 -0.27 -0.04 -0.16 -0.09 -0.02 -0.08 -0.12 -0.04 -0.14 13 1 -0.30 -0.07 -0.13 -0.06 0.00 -0.02 0.20 0.09 0.13 14 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.02 15 1 0.30 -0.07 0.14 0.06 0.00 0.02 -0.20 0.09 -0.13 16 1 0.27 -0.04 0.16 0.09 -0.02 0.08 0.12 -0.04 0.14 19 20 21 A A A Frequencies -- 1176.2782 1176.5443 1213.3247 Red. masses -- 1.3123 1.1826 1.4728 Frc consts -- 1.0698 0.9645 1.2774 IR Inten -- 0.2194 59.6818 1.0168 Raman Activ -- 0.7576 1.2884 12.8699 Depolar (P) -- 0.7496 0.5376 0.1318 Depolar (U) -- 0.8569 0.6992 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.03 -0.05 -0.01 -0.02 -0.02 -0.01 -0.01 2 1 0.33 -0.11 0.13 0.27 -0.10 0.11 0.14 -0.06 0.06 3 1 0.27 -0.08 0.07 0.30 -0.14 0.10 0.12 -0.06 0.04 4 6 0.08 0.02 0.03 -0.05 0.01 -0.02 -0.02 0.01 -0.01 5 1 -0.31 -0.10 -0.13 0.28 0.11 0.12 0.14 0.06 0.06 6 1 -0.25 -0.07 -0.07 0.32 0.14 0.10 0.12 0.06 0.05 7 6 -0.01 -0.02 -0.02 0.00 -0.01 0.03 0.07 0.08 -0.05 8 1 -0.02 -0.04 -0.04 0.05 -0.14 -0.02 -0.17 0.46 0.02 9 6 0.01 -0.01 0.02 0.00 0.01 0.03 0.07 -0.08 -0.05 10 1 0.03 -0.03 0.04 0.05 0.14 -0.02 -0.17 -0.46 0.02 11 6 0.06 0.02 0.04 -0.05 0.01 -0.04 -0.07 0.01 0.04 12 1 -0.28 -0.02 -0.10 0.14 0.04 0.17 0.28 0.04 -0.01 13 1 -0.38 -0.09 -0.16 0.44 -0.02 0.11 -0.17 0.26 0.11 14 6 -0.06 0.02 -0.04 -0.05 -0.01 -0.04 -0.07 -0.01 0.04 15 1 0.40 -0.09 0.16 0.42 0.03 0.10 -0.17 -0.26 0.11 16 1 0.28 -0.02 0.11 0.13 -0.04 0.17 0.28 -0.04 -0.01 22 23 24 A A A Frequencies -- 1230.9252 1349.8891 1387.0900 Red. masses -- 1.5185 1.8536 1.5029 Frc consts -- 1.3556 1.9900 1.7037 IR Inten -- 0.4126 0.6834 0.0016 Raman Activ -- 5.5571 41.4570 1.6363 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2616 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.18 0.00 -0.03 0.00 0.10 2 1 0.04 -0.01 0.02 -0.11 0.35 0.02 0.09 -0.34 -0.07 3 1 0.02 -0.01 0.00 -0.05 0.36 -0.09 -0.10 0.36 -0.13 4 6 0.01 0.00 0.01 0.02 -0.18 0.00 0.03 0.00 -0.10 5 1 -0.04 -0.01 -0.02 -0.11 -0.35 0.02 -0.08 -0.34 0.07 6 1 -0.02 -0.01 0.00 -0.05 -0.36 -0.09 0.10 0.36 0.13 7 6 0.01 0.08 -0.03 -0.02 0.05 0.03 0.04 0.01 -0.06 8 1 -0.15 0.34 0.03 -0.06 0.20 0.11 0.15 -0.24 -0.16 9 6 -0.01 0.08 0.03 -0.02 -0.05 0.03 -0.04 0.01 0.06 10 1 0.15 0.34 -0.03 -0.06 -0.20 0.11 -0.15 -0.24 0.16 11 6 0.04 -0.12 -0.01 -0.02 -0.02 -0.05 -0.05 -0.01 0.06 12 1 0.39 -0.13 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 13 1 -0.21 0.18 0.01 0.32 -0.01 0.07 -0.17 0.21 0.11 14 6 -0.04 -0.12 0.01 -0.02 0.02 -0.05 0.05 -0.01 -0.06 15 1 0.21 0.18 -0.01 0.32 0.01 0.07 0.17 0.21 -0.11 16 1 -0.39 -0.13 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 25 26 27 A A A Frequencies -- 1401.4173 1438.6976 1597.4769 Red. masses -- 1.4780 1.5598 1.2299 Frc consts -- 1.7103 1.9022 1.8492 IR Inten -- 0.0236 0.4907 2.9586 Raman Activ -- 4.8412 5.5014 5.3724 Depolar (P) -- 0.7500 0.3041 0.7500 Depolar (U) -- 0.8571 0.4663 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.08 0.01 -0.09 0.01 0.00 0.00 0.00 2 1 0.17 -0.33 -0.03 -0.07 -0.15 -0.08 0.01 0.00 0.01 3 1 -0.08 0.30 -0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 4 6 0.03 0.00 -0.08 0.01 0.09 0.01 0.00 0.00 0.00 5 1 -0.17 -0.33 0.03 -0.07 0.15 -0.08 -0.01 0.00 -0.01 6 1 0.08 0.30 0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 7 6 -0.04 -0.01 0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 8 1 -0.16 0.27 0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 9 6 0.04 -0.01 -0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 10 1 0.16 0.27 -0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 11 6 0.05 0.01 -0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 12 1 -0.06 0.00 -0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 13 1 0.21 -0.21 -0.11 0.22 -0.21 -0.11 0.10 -0.34 -0.09 14 6 -0.05 0.01 0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 15 1 -0.21 -0.21 0.11 0.22 0.21 -0.11 -0.10 -0.34 0.09 16 1 0.06 0.00 0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 28 29 30 A A A Frequencies -- 1633.1166 1634.1263 1690.4511 Red. masses -- 1.1065 1.8248 1.2489 Frc consts -- 1.7388 2.8711 2.1027 IR Inten -- 2.7762 7.5490 3.6978 Raman Activ -- 4.4642 11.7990 12.2733 Depolar (P) -- 0.7500 0.4569 0.5174 Depolar (U) -- 0.8571 0.6272 0.6819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 0.02 0.01 0.01 0.02 0.08 0.01 2 1 0.01 0.38 0.30 -0.05 -0.15 -0.14 -0.02 -0.25 -0.25 3 1 0.19 0.40 -0.24 -0.13 -0.15 0.07 -0.17 -0.26 0.18 4 6 0.01 -0.07 0.00 0.02 -0.01 0.01 0.02 -0.08 0.01 5 1 -0.01 0.38 -0.31 -0.05 0.15 -0.14 -0.02 0.25 -0.25 6 1 -0.19 0.40 0.24 -0.13 0.15 0.07 -0.17 0.26 0.18 7 6 0.00 0.00 0.00 -0.03 0.18 0.02 -0.01 0.01 0.01 8 1 0.00 0.01 0.00 0.20 -0.31 -0.16 0.01 -0.02 0.01 9 6 0.00 0.00 0.00 -0.03 -0.18 0.02 -0.01 -0.01 0.01 10 1 0.01 0.01 0.00 0.20 0.31 -0.16 0.01 0.02 0.01 11 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.02 -0.04 -0.04 12 1 -0.01 0.00 0.00 0.26 -0.06 -0.33 -0.13 0.00 0.31 13 1 0.01 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 0.09 14 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.02 0.04 -0.04 15 1 0.00 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 0.09 16 1 0.01 0.00 0.00 0.26 0.06 -0.33 -0.13 0.00 0.31 31 32 33 A A A Frequencies -- 1724.8210 1736.3717 3315.6598 Red. masses -- 1.8406 2.0137 1.0595 Frc consts -- 3.2262 3.5771 6.8624 IR Inten -- 2.7495 2.7280 1.9396 Raman Activ -- 16.6307 9.1853 7.4726 Depolar (P) -- 0.7299 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 2 1 0.04 -0.22 -0.21 0.02 0.00 0.01 0.21 0.22 -0.34 3 1 -0.11 -0.23 0.19 0.01 0.00 0.00 -0.04 0.14 0.25 4 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 5 1 0.04 0.22 -0.21 -0.02 0.00 -0.01 -0.21 0.22 0.34 6 1 -0.11 0.23 0.19 -0.01 0.00 0.00 0.04 0.14 -0.25 7 6 0.04 -0.11 -0.03 -0.09 0.09 0.09 -0.01 -0.01 0.02 8 1 -0.08 0.12 0.04 0.10 -0.36 -0.05 0.15 0.14 -0.21 9 6 0.04 0.11 -0.03 0.09 0.09 -0.09 0.01 -0.01 -0.02 10 1 -0.07 -0.12 0.04 -0.10 -0.36 0.05 -0.15 0.14 0.21 11 6 -0.05 0.07 0.06 0.08 -0.08 -0.09 -0.01 0.02 0.01 12 1 0.10 0.05 -0.26 -0.16 -0.07 0.34 0.02 -0.29 0.04 13 1 0.07 -0.38 -0.09 -0.07 0.39 0.04 0.05 0.07 -0.16 14 6 -0.05 -0.07 0.05 -0.08 -0.09 0.09 0.01 0.02 -0.01 15 1 0.07 0.38 -0.09 0.07 0.39 -0.05 -0.05 0.07 0.16 16 1 0.10 -0.05 -0.26 0.16 -0.07 -0.34 -0.02 -0.30 -0.04 34 35 36 A A A Frequencies -- 3319.2557 3323.6067 3331.7740 Red. masses -- 1.0707 1.0627 1.0704 Frc consts -- 6.9503 6.9162 7.0010 IR Inten -- 0.8156 11.1023 32.0832 Raman Activ -- 73.4824 76.9262 8.0023 Depolar (P) -- 0.7500 0.5763 0.7490 Depolar (U) -- 0.8571 0.7312 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 2 1 0.16 0.17 -0.27 -0.06 -0.07 0.11 0.07 0.07 -0.11 3 1 -0.03 0.11 0.20 0.01 -0.04 -0.08 -0.01 0.05 0.10 4 6 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.16 0.17 0.27 -0.07 0.07 0.11 -0.06 0.07 0.10 6 1 0.03 0.11 -0.20 0.01 0.05 -0.08 0.01 0.05 -0.09 7 6 0.02 0.02 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.02 8 1 -0.26 -0.24 0.37 0.13 0.13 -0.19 0.18 0.16 -0.26 9 6 -0.02 0.02 0.03 -0.01 0.01 0.01 0.02 -0.01 -0.02 10 1 0.26 -0.24 -0.38 0.13 -0.12 -0.18 -0.18 0.17 0.26 11 6 0.00 -0.02 0.00 -0.01 0.04 0.02 0.01 -0.03 -0.02 12 1 -0.01 0.21 -0.03 0.04 -0.53 0.07 -0.03 0.46 -0.06 13 1 -0.02 -0.02 0.04 0.10 0.12 -0.28 -0.11 -0.13 0.31 14 6 0.00 -0.02 0.00 -0.01 -0.04 0.02 -0.01 -0.03 0.02 15 1 0.02 -0.02 -0.05 0.10 -0.13 -0.29 0.11 -0.13 -0.31 16 1 0.01 0.21 0.03 0.04 0.54 0.07 0.03 0.45 0.06 37 38 39 A A A Frequencies -- 3334.7998 3348.1055 3395.5613 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9807 7.1995 7.5509 IR Inten -- 12.9310 14.2143 0.4445 Raman Activ -- 127.8042 227.6786 57.9695 Depolar (P) -- 0.0865 0.1185 0.7500 Depolar (U) -- 0.1593 0.2118 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.06 2 1 -0.26 -0.27 0.41 -0.02 -0.02 0.04 -0.16 -0.18 0.25 3 1 0.05 -0.19 -0.34 0.00 -0.02 -0.04 -0.06 0.29 0.49 4 6 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.06 5 1 -0.26 0.27 0.41 -0.03 0.03 0.04 0.16 -0.17 -0.25 6 1 0.05 0.19 -0.34 0.00 0.02 -0.04 0.06 0.29 -0.49 7 6 0.01 0.00 -0.01 -0.03 -0.03 0.04 0.00 0.00 0.00 8 1 -0.06 -0.06 0.09 0.32 0.30 -0.46 -0.02 -0.01 0.02 9 6 0.01 0.00 -0.01 -0.03 0.03 0.04 0.00 0.00 0.00 10 1 -0.06 0.06 0.09 0.31 -0.30 -0.46 0.02 -0.02 -0.02 11 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.02 -0.01 12 1 -0.01 0.13 -0.02 -0.01 0.19 -0.02 0.01 -0.14 0.01 13 1 -0.01 -0.02 0.04 -0.07 -0.09 0.21 -0.06 -0.06 0.16 14 6 0.00 0.01 0.00 0.01 0.01 -0.02 0.00 0.02 0.02 15 1 -0.01 0.02 0.03 -0.07 0.09 0.21 0.06 -0.07 -0.17 16 1 -0.01 -0.13 -0.01 -0.01 -0.19 -0.02 -0.01 -0.14 -0.01 40 41 42 A A A Frequencies -- 3408.3733 3409.1090 3425.5370 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6125 7.6136 7.7086 IR Inten -- 12.4194 5.2108 20.2650 Raman Activ -- 18.1298 76.7781 37.7575 Depolar (P) -- 0.7399 0.7168 0.6936 Depolar (U) -- 0.8505 0.8350 0.8191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 0.00 -0.02 0.02 -0.01 -0.06 2 1 0.06 0.06 -0.09 -0.05 -0.05 0.07 -0.18 -0.20 0.28 3 1 0.01 -0.07 -0.13 -0.02 0.09 0.16 -0.06 0.29 0.48 4 6 0.01 0.00 -0.02 0.00 0.00 -0.01 0.02 0.01 -0.06 5 1 -0.07 0.08 0.11 -0.02 0.02 0.03 -0.18 0.20 0.28 6 1 -0.02 -0.11 0.18 -0.01 -0.05 0.08 -0.06 -0.29 0.48 7 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 8 1 -0.03 -0.02 0.04 0.06 0.05 -0.09 -0.01 -0.01 0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.05 -0.05 -0.07 0.04 -0.04 -0.06 -0.01 0.01 0.01 11 6 0.01 0.03 -0.03 -0.01 -0.06 0.05 0.00 0.01 -0.01 12 1 0.02 -0.25 0.02 -0.04 0.45 -0.04 0.01 -0.08 0.01 13 1 -0.12 -0.14 0.35 0.21 0.24 -0.61 -0.04 -0.05 0.13 14 6 -0.01 0.06 0.05 -0.01 0.03 0.03 0.00 -0.01 -0.01 15 1 0.20 -0.23 -0.60 0.12 -0.14 -0.37 -0.04 0.05 0.12 16 1 -0.04 -0.44 -0.04 -0.02 -0.27 -0.03 0.01 0.08 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.98258 497.99170 766.50179 X 0.99975 -0.00012 -0.02224 Y 0.00012 1.00000 -0.00001 Z 0.02224 0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21334 0.17393 0.11300 Rotational constants (GHZ): 4.44537 3.62404 2.35452 1 imaginary frequencies ignored. Zero-point vibrational energy 398736.5 (Joules/Mol) 95.30031 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.57 409.16 466.79 614.17 685.38 (Kelvin) 816.42 962.27 1051.27 1135.92 1248.64 1289.67 1390.67 1503.84 1568.75 1579.71 1605.69 1648.75 1692.40 1692.78 1745.70 1771.02 1942.19 1995.71 2016.32 2069.96 2298.41 2349.69 2351.14 2432.18 2481.63 2498.25 4770.49 4775.66 4781.92 4793.67 4798.03 4817.17 4885.45 4903.88 4904.94 4928.58 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444705 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.703 74.870 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.742 9.200 Vibration 1 0.624 1.884 2.475 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285879D-56 -56.543817 -130.196950 Total V=0 0.204980D+14 13.311712 30.651350 Vib (Bot) 0.694093D-69 -69.158582 -159.243520 Vib (Bot) 1 0.121168D+01 0.083386 0.192004 Vib (Bot) 2 0.674505D+00 -0.171015 -0.393777 Vib (Bot) 3 0.577864D+00 -0.238175 -0.548418 Vib (Bot) 4 0.409175D+00 -0.388091 -0.893612 Vib (Bot) 5 0.352186D+00 -0.453228 -1.043595 Vib (Bot) 6 0.271914D+00 -0.565568 -1.302269 Vib (V=0) 0.497677D+01 0.696947 1.604780 Vib (V=0) 1 0.181078D+01 0.257867 0.593760 Vib (V=0) 2 0.133962D+01 0.126981 0.292384 Vib (V=0) 3 0.126415D+01 0.101799 0.234400 Vib (V=0) 4 0.114608D+01 0.059216 0.136351 Vib (V=0) 5 0.111158D+01 0.045942 0.105786 Vib (V=0) 6 0.106915D+01 0.029041 0.066869 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140918D+06 5.148968 11.855936 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007495 0.000009638 -0.000011681 2 1 -0.000000124 -0.000014436 -0.000004576 3 1 0.000004412 0.000004289 0.000012267 4 6 0.000013410 -0.000013458 -0.000007023 5 1 -0.000005449 0.000008847 0.000000493 6 1 -0.000000091 0.000001385 -0.000008519 7 6 -0.000016445 0.000005285 0.000014908 8 1 0.000001202 0.000001601 -0.000003232 9 6 -0.000005441 0.000013592 -0.000000761 10 1 0.000002268 0.000001492 -0.000002750 11 6 -0.000033118 -0.000003572 -0.000007000 12 1 -0.000005336 0.000004393 0.000003273 13 1 0.000025238 -0.000009832 0.000014782 14 6 0.000019695 -0.000007459 0.000009033 15 1 -0.000007496 -0.000000221 -0.000011923 16 1 -0.000000220 -0.000001544 0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033118 RMS 0.000010169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025793 RMS 0.000004738 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 --- -0.03847 0.00132 0.00549 0.00899 0.01188 Eigenvalues --- 0.01212 0.01425 0.01436 0.01456 0.01760 Eigenvalues --- 0.01990 0.02000 0.02119 0.02537 0.02636 Eigenvalues --- 0.03875 0.05535 0.06907 0.07253 0.08629 Eigenvalues --- 0.09355 0.09832 0.10325 0.10702 0.11079 Eigenvalues --- 0.14586 0.14678 0.19317 0.30264 0.30491 Eigenvalues --- 0.32004 0.32225 0.33127 0.34587 0.34613 Eigenvalues --- 0.35628 0.36791 0.39350 0.39421 0.49852 Eigenvalues --- 0.51420 0.55555 Eigenvectors required to have negative eigenvalues: R11 R4 R6 R12 D6 1 0.36860 0.36856 0.22468 0.22465 -0.18734 D2 R15 R8 R14 R7 1 0.18734 0.17181 0.17181 0.16479 0.16478 Angle between quadratic step and forces= 70.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007583 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R2 2.02354 -0.00001 0.00000 -0.00002 -0.00002 2.02351 R3 2.60000 0.00000 0.00000 0.00004 0.00004 2.60004 R4 4.17584 0.00000 0.00000 -0.00037 -0.00037 4.17547 R5 4.50834 0.00000 0.00000 -0.00026 -0.00026 4.50808 R6 5.04940 0.00000 0.00000 -0.00033 -0.00033 5.04907 R7 4.67496 0.00000 0.00000 -0.00029 -0.00029 4.67467 R8 4.69586 0.00000 0.00000 -0.00028 -0.00028 4.69558 R9 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R10 2.02349 0.00001 0.00000 0.00002 0.00002 2.02351 R11 4.17529 0.00001 0.00000 0.00017 0.00017 4.17547 R12 5.04871 0.00001 0.00000 0.00036 0.00036 5.04907 R13 4.50800 0.00000 0.00000 0.00009 0.00009 4.50808 R14 4.67454 0.00000 0.00000 0.00012 0.00012 4.67467 R15 4.69526 0.00000 0.00000 0.00032 0.00032 4.69558 R16 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R17 2.63515 0.00000 0.00000 -0.00003 -0.00003 2.63512 R18 2.58893 -0.00001 0.00000 0.00002 0.00002 2.58895 R19 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R20 2.58888 0.00002 0.00000 0.00007 0.00007 2.58895 R21 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R22 2.02342 0.00003 0.00000 0.00007 0.00007 2.02349 R23 2.02352 -0.00001 0.00000 -0.00003 -0.00003 2.02349 R24 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 A1 2.01014 -0.00001 0.00000 -0.00009 -0.00009 2.01004 A2 2.08998 0.00001 0.00000 0.00012 0.00012 2.09010 A3 1.30809 0.00000 0.00000 0.00008 0.00008 1.30817 A4 1.40505 0.00000 0.00000 -0.00005 -0.00005 1.40500 A5 2.09403 0.00000 0.00000 -0.00006 -0.00006 2.09397 A6 2.05315 0.00000 0.00000 0.00007 0.00007 2.05322 A7 1.36146 0.00000 0.00000 0.00005 0.00005 1.36151 A8 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A9 1.72058 0.00000 0.00000 -0.00003 -0.00003 1.72055 A10 2.30515 -0.00001 0.00000 0.00003 0.00003 2.30518 A11 0.72167 0.00000 0.00000 0.00005 0.00005 0.72172 A12 2.09001 0.00001 0.00000 0.00010 0.00010 2.09010 A13 2.09404 0.00000 0.00000 -0.00007 -0.00007 2.09397 A14 1.90491 0.00000 0.00000 -0.00002 -0.00002 1.90489 A15 2.30523 0.00000 0.00000 -0.00006 -0.00006 2.30518 A16 1.72060 0.00000 0.00000 -0.00005 -0.00005 1.72055 A17 2.01009 0.00000 0.00000 -0.00005 -0.00005 2.01004 A18 1.40506 -0.00001 0.00000 -0.00006 -0.00006 1.40500 A19 1.30813 0.00000 0.00000 0.00004 0.00004 1.30817 A20 1.36137 0.00000 0.00000 0.00014 0.00014 1.36151 A21 2.05312 0.00000 0.00000 0.00010 0.00010 2.05322 A22 0.72174 0.00001 0.00000 -0.00002 -0.00002 0.72172 A23 2.06423 0.00001 0.00000 0.00004 0.00004 2.06427 A24 2.07546 0.00000 0.00000 0.00002 0.00002 2.07547 A25 2.12015 -0.00001 0.00000 -0.00007 -0.00007 2.12008 A26 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A27 2.12007 0.00001 0.00000 0.00001 0.00001 2.12008 A28 2.07549 -0.00001 0.00000 -0.00002 -0.00002 2.07547 A29 1.77315 0.00001 0.00000 0.00001 0.00001 1.77317 A30 0.74752 0.00000 0.00000 -0.00004 -0.00004 0.74748 A31 2.21772 0.00001 0.00000 0.00001 0.00001 2.21772 A32 1.58417 0.00000 0.00000 0.00005 0.00005 1.58422 A33 1.23372 0.00000 0.00000 0.00002 0.00002 1.23374 A34 1.62264 0.00000 0.00000 0.00000 0.00000 1.62264 A35 1.52722 0.00000 0.00000 0.00016 0.00016 1.52738 A36 1.93335 0.00000 0.00000 -0.00007 -0.00007 1.93328 A37 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A38 2.10883 0.00000 0.00000 -0.00005 -0.00005 2.10878 A39 2.00105 0.00001 0.00000 0.00002 0.00002 2.00107 A40 1.77308 0.00000 0.00000 0.00008 0.00008 1.77317 A41 0.74746 0.00000 0.00000 0.00002 0.00002 0.74748 A42 2.21760 0.00000 0.00000 0.00012 0.00012 2.21772 A43 1.23364 0.00000 0.00000 0.00009 0.00009 1.23374 A44 1.58430 0.00000 0.00000 -0.00008 -0.00008 1.58422 A45 1.62260 0.00000 0.00000 0.00004 0.00004 1.62264 A46 1.93321 0.00000 0.00000 0.00008 0.00008 1.93328 A47 1.52736 0.00000 0.00000 0.00002 0.00002 1.52738 A48 2.10882 0.00000 0.00000 -0.00005 -0.00005 2.10878 A49 2.09375 0.00000 0.00000 -0.00001 -0.00001 2.09373 A50 2.00106 0.00000 0.00000 0.00001 0.00001 2.00107 D1 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D2 2.67982 0.00000 0.00000 -0.00015 -0.00015 2.67966 D3 -1.79257 0.00000 0.00000 -0.00009 -0.00009 -1.79266 D4 -1.83375 0.00000 0.00000 -0.00005 -0.00005 -1.83380 D5 -1.35280 0.00000 0.00000 -0.00010 -0.00010 -1.35290 D6 -2.67968 0.00000 0.00000 0.00001 0.00001 -2.67966 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 1.81085 0.00000 0.00000 0.00001 0.00001 1.81086 D9 1.76967 0.00000 0.00000 0.00005 0.00005 1.76972 D10 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 D11 1.79266 0.00000 0.00000 0.00000 0.00000 1.79266 D12 -1.81079 0.00000 0.00000 -0.00007 -0.00007 -1.81086 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -0.04117 0.00000 0.00000 0.00003 0.00003 -0.04114 D15 0.43978 0.00000 0.00000 -0.00002 -0.00002 0.43976 D16 1.35291 0.00000 0.00000 -0.00001 -0.00001 1.35290 D17 -2.25054 0.00000 0.00000 -0.00008 -0.00008 -2.25062 D18 -0.43975 0.00000 0.00000 -0.00002 -0.00002 -0.43976 D19 -0.48093 0.00000 0.00000 0.00002 0.00002 -0.48090 D20 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D21 1.83382 0.00000 0.00000 -0.00002 -0.00002 1.83380 D22 -1.76964 0.00000 0.00000 -0.00008 -0.00008 -1.76972 D23 0.04116 0.00000 0.00000 -0.00002 -0.00002 0.04114 D24 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D25 0.48094 0.00000 0.00000 -0.00003 -0.00003 0.48090 D26 0.88230 -0.00001 0.00000 0.00001 0.00001 0.88231 D27 -0.88231 0.00000 0.00000 -0.00001 -0.00001 -0.88231 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 2.90851 0.00000 0.00000 -0.00003 -0.00003 2.90849 D30 -2.90853 0.00000 0.00000 0.00005 0.00005 -2.90849 D31 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D32 -1.88079 0.00000 0.00000 -0.00004 -0.00004 -1.88083 D33 -1.95035 0.00000 0.00000 0.00002 0.00002 -1.95033 D34 -1.45778 0.00000 0.00000 -0.00007 -0.00007 -1.45785 D35 0.09257 0.00000 0.00000 0.00011 0.00011 0.09269 D36 2.79395 0.00000 0.00000 0.00003 0.00003 2.79398 D37 1.02630 0.00000 0.00000 -0.00010 -0.00010 1.02620 D38 0.95675 0.00000 0.00000 -0.00005 -0.00005 0.95670 D39 1.44932 0.00000 0.00000 -0.00014 -0.00014 1.44918 D40 2.99967 0.00000 0.00000 0.00005 0.00005 2.99972 D41 -0.58214 0.00000 0.00000 -0.00003 -0.00003 -0.58217 D42 -1.02612 0.00000 0.00000 -0.00008 -0.00008 -1.02620 D43 -0.95654 0.00000 0.00000 -0.00016 -0.00016 -0.95670 D44 -1.44908 0.00000 0.00000 -0.00010 -0.00010 -1.44918 D45 0.58217 0.00000 0.00000 0.00001 0.00001 0.58217 D46 -2.99958 0.00000 0.00000 -0.00014 -0.00014 -2.99972 D47 1.88092 0.00000 0.00000 -0.00009 -0.00009 1.88083 D48 1.95049 0.00000 0.00000 -0.00016 -0.00016 1.95033 D49 1.45795 0.00000 0.00000 -0.00010 -0.00010 1.45785 D50 -2.79398 0.00000 0.00000 0.00000 0.00000 -2.79398 D51 -0.09254 0.00000 0.00000 -0.00015 -0.00015 -0.09269 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-9.882048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3759 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2098 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3857 -DE/DX = 0.0 ! ! R6 R(1,16) 2.672 -DE/DX = 0.0 ! ! R7 R(2,14) 2.4739 -DE/DX = 0.0 ! ! R8 R(3,14) 2.4849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0738 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0708 -DE/DX = 0.0 ! ! R11 R(4,11) 2.2095 -DE/DX = 0.0 ! ! R12 R(4,12) 2.6717 -DE/DX = 0.0 ! ! R13 R(4,13) 2.3855 -DE/DX = 0.0 ! ! R14 R(5,11) 2.4737 -DE/DX = 0.0 ! ! R15 R(6,11) 2.4846 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0745 -DE/DX = 0.0 ! ! R17 R(7,9) 1.3945 -DE/DX = 0.0 ! ! R18 R(7,11) 1.37 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0745 -DE/DX = 0.0 ! ! R20 R(9,14) 1.37 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0707 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1723 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7472 -DE/DX = 0.0 ! ! A3 A(2,1,15) 74.9482 -DE/DX = 0.0 ! ! A4 A(2,1,16) 80.5036 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9794 -DE/DX = 0.0 ! ! A6 A(3,1,15) 117.6368 -DE/DX = 0.0 ! ! A7 A(3,1,16) 78.0061 -DE/DX = 0.0 ! ! A8 A(4,1,14) 109.1421 -DE/DX = 0.0 ! ! A9 A(4,1,15) 98.5821 -DE/DX = 0.0 ! ! A10 A(4,1,16) 132.0753 -DE/DX = 0.0 ! ! A11 A(15,1,16) 41.3487 -DE/DX = 0.0 ! ! A12 A(1,4,5) 119.7487 -DE/DX = 0.0 ! ! A13 A(1,4,6) 119.9797 -DE/DX = 0.0 ! ! A14 A(1,4,11) 109.1432 -DE/DX = 0.0 ! ! A15 A(1,4,12) 132.0801 -DE/DX = 0.0 ! ! A16 A(1,4,13) 98.5832 -DE/DX = 0.0 ! ! A17 A(5,4,6) 115.1698 -DE/DX = 0.0 ! ! A18 A(5,4,12) 80.5039 -DE/DX = 0.0 ! ! A19 A(5,4,13) 74.9505 -DE/DX = 0.0 ! ! A20 A(6,4,12) 78.0009 -DE/DX = 0.0 ! ! A21 A(6,4,13) 117.6349 -DE/DX = 0.0 ! ! A22 A(12,4,13) 41.3526 -DE/DX = 0.0 ! ! A23 A(8,7,9) 118.2717 -DE/DX = 0.0 ! ! A24 A(8,7,11) 118.9149 -DE/DX = 0.0 ! ! A25 A(9,7,11) 121.4757 -DE/DX = 0.0 ! ! A26 A(7,9,10) 118.2731 -DE/DX = 0.0 ! ! A27 A(7,9,14) 121.4713 -DE/DX = 0.0 ! ! A28 A(10,9,14) 118.9171 -DE/DX = 0.0 ! ! A29 A(4,11,7) 101.5943 -DE/DX = 0.0 ! ! A30 A(5,11,6) 42.8299 -DE/DX = 0.0 ! ! A31 A(5,11,7) 127.0658 -DE/DX = 0.0 ! ! A32 A(5,11,12) 90.7663 -DE/DX = 0.0 ! ! A33 A(5,11,13) 70.6869 -DE/DX = 0.0 ! ! A34 A(6,11,7) 92.9705 -DE/DX = 0.0 ! ! A35 A(6,11,12) 87.503 -DE/DX = 0.0 ! ! A36 A(6,11,13) 110.7728 -DE/DX = 0.0 ! ! A37 A(7,11,12) 119.9618 -DE/DX = 0.0 ! ! A38 A(7,11,13) 120.827 -DE/DX = 0.0 ! ! A39 A(12,11,13) 114.6517 -DE/DX = 0.0 ! ! A40 A(1,14,9) 101.5901 -DE/DX = 0.0 ! ! A41 A(2,14,3) 42.8262 -DE/DX = 0.0 ! ! A42 A(2,14,9) 127.0591 -DE/DX = 0.0 ! ! A43 A(2,14,15) 70.6825 -DE/DX = 0.0 ! ! A44 A(2,14,16) 90.7738 -DE/DX = 0.0 ! ! A45 A(3,14,9) 92.9681 -DE/DX = 0.0 ! ! A46 A(3,14,15) 110.7646 -DE/DX = 0.0 ! ! A47 A(3,14,16) 87.5112 -DE/DX = 0.0 ! ! A48 A(9,14,15) 120.8268 -DE/DX = 0.0 ! ! A49 A(9,14,16) 119.9628 -DE/DX = 0.0 ! ! A50 A(15,14,16) 114.6523 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.005 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 153.5421 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.7068 -DE/DX = 0.0 ! ! D4 D(2,1,4,12) -105.0663 -DE/DX = 0.0 ! ! D5 D(2,1,4,13) -77.5096 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -153.5343 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 0.0029 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) 103.754 -DE/DX = 0.0 ! ! D9 D(3,1,4,12) 101.3945 -DE/DX = 0.0 ! ! D10 D(3,1,4,13) 128.9512 -DE/DX = 0.0 ! ! D11 D(14,1,4,5) 102.7121 -DE/DX = 0.0 ! ! D12 D(14,1,4,6) -103.7507 -DE/DX = 0.0 ! ! D13 D(14,1,4,11) 0.0004 -DE/DX = 0.0 ! ! D14 D(14,1,4,12) -2.3591 -DE/DX = 0.0 ! ! D15 D(14,1,4,13) 25.1976 -DE/DX = 0.0 ! ! D16 D(15,1,4,5) 77.5161 -DE/DX = 0.0 ! ! D17 D(15,1,4,6) -128.9467 -DE/DX = 0.0 ! ! D18 D(15,1,4,11) -25.1956 -DE/DX = 0.0 ! ! D19 D(15,1,4,12) -27.5551 -DE/DX = 0.0 ! ! D20 D(15,1,4,13) 0.0016 -DE/DX = 0.0 ! ! D21 D(16,1,4,5) 105.0701 -DE/DX = 0.0 ! ! D22 D(16,1,4,6) -101.3927 -DE/DX = 0.0 ! ! D23 D(16,1,4,11) 2.3584 -DE/DX = 0.0 ! ! D24 D(16,1,4,12) -0.0011 -DE/DX = 0.0 ! ! D25 D(16,1,4,13) 27.5556 -DE/DX = 0.0 ! ! D26 D(4,1,14,9) 50.5521 -DE/DX = 0.0 ! ! D27 D(1,4,11,7) -50.5524 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0011 -DE/DX = 0.0 ! ! D29 D(8,7,9,14) 166.6455 -DE/DX = 0.0 ! ! D30 D(11,7,9,10) -166.6466 -DE/DX = 0.0 ! ! D31 D(11,7,9,14) -0.0022 -DE/DX = 0.0 ! ! D32 D(8,7,11,4) -107.7614 -DE/DX = 0.0 ! ! D33 D(8,7,11,5) -111.7467 -DE/DX = 0.0 ! ! D34 D(8,7,11,6) -83.5246 -DE/DX = 0.0 ! ! D35 D(8,7,11,12) 5.3041 -DE/DX = 0.0 ! ! D36 D(8,7,11,13) 160.0817 -DE/DX = 0.0 ! ! D37 D(9,7,11,4) 58.8028 -DE/DX = 0.0 ! ! D38 D(9,7,11,5) 54.8175 -DE/DX = 0.0 ! ! D39 D(9,7,11,6) 83.0396 -DE/DX = 0.0 ! ! D40 D(9,7,11,12) 171.8683 -DE/DX = 0.0 ! ! D41 D(9,7,11,13) -33.3541 -DE/DX = 0.0 ! ! D42 D(7,9,14,1) -58.7922 -DE/DX = 0.0 ! ! D43 D(7,9,14,2) -54.8059 -DE/DX = 0.0 ! ! D44 D(7,9,14,3) -83.0263 -DE/DX = 0.0 ! ! D45 D(7,9,14,15) 33.3557 -DE/DX = 0.0 ! ! D46 D(7,9,14,16) -171.8631 -DE/DX = 0.0 ! ! D47 D(10,9,14,1) 107.7686 -DE/DX = 0.0 ! ! D48 D(10,9,14,2) 111.7549 -DE/DX = 0.0 ! ! D49 D(10,9,14,3) 83.5345 -DE/DX = 0.0 ! ! D50 D(10,9,14,15) -160.0835 -DE/DX = 0.0 ! ! D51 D(10,9,14,16) -5.3023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-265|Freq|RHF|3-21G|C6H10|JL5810|11-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cyclohexene TS HF 3-21G optimisation frequency||0,1|C,1.8562359425,2.016018264,-1.515 9609465|H,2.8445744633,1.7501682257,-1.1911975635|H,1.4215148908,1.356 3964775,-2.2388364284|C,1.4441106318,3.3268310763,-1.445821709|H,2.113 2849005,4.0761787456,-1.0668172105|H,0.6888236533,3.6867411392,-2.1140 950201|C,-0.7798857186,2.5539124358,0.1136094713|H,-1.7815524029,2.789 7425273,-0.1954801181|C,-0.3622878101,1.2253393598,0.0426526201|H,-1.0 591152796,0.4913949089,-0.3182435247|C,0.1135474705,3.5755630025,0.300 4577503|H,-0.2137385119,4.5957105003,0.2212911899|H,0.9931610639,3.433 533209,0.8942651625|C,0.9595882493,0.8840453718,0.156668474|H,1.618480 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 14:44:25 2013.