Entering Link 1 = C:\G09W\l1.exe PID= 4708. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 09-Feb-2011 ****************************************** %chk=F:\Computational Lab\Mod 3\Optimisation of TS\chair_ts_berny.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- Optimisation of Chair TS (Berny) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00272 0.43991 0.03489 H -0.00274 1.51555 0.03489 C -1.23047 -0.2087 0.03489 H -2.15212 0.33925 0.03489 H -1.29182 -1.28092 0.03489 C 1.22503 -0.20871 0.03489 H 1.28635 -1.28094 0.03489 H 2.14669 0.33921 0.03489 C 1.15128 -0.4389 2.09074 H 1.27668 -1.50505 2.15847 C -0.13565 0.07102 2.19966 H -0.98106 -0.57192 2.3466 H -0.3212 1.12714 2.13963 C 2.28696 0.33698 1.90012 H 2.22244 1.4064 1.82512 H 3.26015 -0.10628 1.8222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.2369 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.3533 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(6,9) 2.07 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.2146 calculate D2E/DX2 analytically ! ! R13 R(7,9) 2.2257 calculate D2E/DX2 analytically ! ! R14 R(8,9) 2.413 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.8705 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R18 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.6529 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 72.1078 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 82.4293 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 91.0098 calculate D2E/DX2 analytically ! ! A8 A(6,1,11) 88.573 calculate D2E/DX2 analytically ! ! A9 A(6,1,13) 105.6284 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A12 A(1,3,12) 88.7616 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 99.7863 calculate D2E/DX2 analytically ! ! A15 A(5,3,12) 81.4867 calculate D2E/DX2 analytically ! ! A16 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A18 A(1,6,9) 91.1714 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 107.9916 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 102.6279 calculate D2E/DX2 analytically ! ! A22 A(6,9,10) 99.707 calculate D2E/DX2 analytically ! ! A23 A(6,9,11) 94.0193 calculate D2E/DX2 analytically ! ! A24 A(7,9,8) 46.3706 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 71.1012 calculate D2E/DX2 analytically ! ! A26 A(7,9,11) 105.5238 calculate D2E/DX2 analytically ! ! A27 A(7,9,14) 92.0035 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 108.9761 calculate D2E/DX2 analytically ! ! A29 A(8,9,11) 109.3136 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A31 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A32 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A33 A(1,11,9) 85.8934 calculate D2E/DX2 analytically ! ! A34 A(1,11,12) 106.4409 calculate D2E/DX2 analytically ! ! A35 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A36 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A37 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A38 A(3,12,11) 81.7438 calculate D2E/DX2 analytically ! ! A39 A(6,14,15) 99.0753 calculate D2E/DX2 analytically ! ! A40 A(6,14,16) 105.792 calculate D2E/DX2 analytically ! ! A41 A(8,14,15) 85.6799 calculate D2E/DX2 analytically ! ! A42 A(8,14,16) 89.7756 calculate D2E/DX2 analytically ! ! A43 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A44 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A45 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -100.7206 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) 79.2794 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) 96.9553 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,5) -83.0447 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,12) -3.7654 calculate D2E/DX2 analytically ! ! D10 D(13,1,3,4) 70.2324 calculate D2E/DX2 analytically ! ! D11 D(13,1,3,5) -109.7676 calculate D2E/DX2 analytically ! ! D12 D(13,1,3,12) -30.4882 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,9) 96.6031 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,14) 62.3176 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,9) -83.3969 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,14) -117.6824 calculate D2E/DX2 analytically ! ! D21 D(11,1,6,7) 79.8317 calculate D2E/DX2 analytically ! ! D22 D(11,1,6,8) -100.1683 calculate D2E/DX2 analytically ! ! D23 D(11,1,6,9) -3.5652 calculate D2E/DX2 analytically ! ! D24 D(11,1,6,14) -37.8507 calculate D2E/DX2 analytically ! ! D25 D(13,1,6,7) 102.2992 calculate D2E/DX2 analytically ! ! D26 D(13,1,6,8) -77.7008 calculate D2E/DX2 analytically ! ! D27 D(13,1,6,9) 18.9023 calculate D2E/DX2 analytically ! ! D28 D(13,1,6,14) -15.3832 calculate D2E/DX2 analytically ! ! D29 D(2,1,11,9) -112.6863 calculate D2E/DX2 analytically ! ! D30 D(2,1,11,12) 125.73 calculate D2E/DX2 analytically ! ! D31 D(3,1,11,9) 130.2247 calculate D2E/DX2 analytically ! ! D32 D(3,1,11,12) 8.641 calculate D2E/DX2 analytically ! ! D33 D(6,1,11,9) 5.3317 calculate D2E/DX2 analytically ! ! D34 D(6,1,11,12) -116.252 calculate D2E/DX2 analytically ! ! D35 D(1,3,12,11) 7.7568 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,11) -113.9384 calculate D2E/DX2 analytically ! ! D37 D(5,3,12,11) 129.4908 calculate D2E/DX2 analytically ! ! D38 D(1,6,9,10) 124.815 calculate D2E/DX2 analytically ! ! D39 D(1,6,9,11) 5.6664 calculate D2E/DX2 analytically ! ! D40 D(1,6,14,15) -52.8665 calculate D2E/DX2 analytically ! ! D41 D(1,6,14,16) -174.9009 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,15) 178.1093 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,16) 56.075 calculate D2E/DX2 analytically ! ! D44 D(6,8,9,14) -176.1792 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,1) -3.5814 calculate D2E/DX2 analytically ! ! D46 D(6,9,11,12) 103.196 calculate D2E/DX2 analytically ! ! D47 D(6,9,11,13) -76.804 calculate D2E/DX2 analytically ! ! D48 D(7,9,11,1) -30.2773 calculate D2E/DX2 analytically ! ! D49 D(7,9,11,12) 76.5 calculate D2E/DX2 analytically ! ! D50 D(7,9,11,13) -103.5 calculate D2E/DX2 analytically ! ! D51 D(8,9,11,1) 18.3105 calculate D2E/DX2 analytically ! ! D52 D(8,9,11,12) 125.0878 calculate D2E/DX2 analytically ! ! D53 D(8,9,11,13) -54.9122 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,1) -106.7773 calculate D2E/DX2 analytically ! ! D55 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D57 D(14,9,11,1) 73.2227 calculate D2E/DX2 analytically ! ! D58 D(14,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D59 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D60 D(7,9,14,15) 110.369 calculate D2E/DX2 analytically ! ! D61 D(7,9,14,16) -69.631 calculate D2E/DX2 analytically ! ! D62 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D63 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D64 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D65 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D66 D(1,11,12,3) -5.0944 calculate D2E/DX2 analytically ! ! D67 D(9,11,12,3) -100.4175 calculate D2E/DX2 analytically ! ! D68 D(13,11,12,3) 79.5825 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002724 0.439914 0.034888 2 1 0 -0.002737 1.515553 0.034888 3 6 0 -1.230473 -0.208697 0.034888 4 1 0 -2.152119 0.339253 0.034888 5 1 0 -1.291824 -1.280920 0.034888 6 6 0 1.225028 -0.208708 0.034888 7 1 0 1.286353 -1.280942 0.034888 8 1 0 2.146686 0.339207 0.034888 9 6 0 1.151276 -0.438899 2.090737 10 1 0 1.276679 -1.505053 2.158473 11 6 0 -0.135651 0.071018 2.199662 12 1 0 -0.981063 -0.571920 2.346596 13 1 0 -0.321197 1.127140 2.139627 14 6 0 2.286956 0.336977 1.900123 15 1 0 2.222442 1.406397 1.825122 16 1 0 3.260152 -0.106283 1.822195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.516057 3.062375 3.154716 3.967929 3.302158 10 H 3.151092 3.907759 3.532133 4.434832 3.340217 11 C 2.200000 2.605877 2.441950 2.970579 2.801913 12 H 2.706464 3.264760 2.353323 2.746926 2.437877 13 H 2.236879 2.163840 2.653520 2.898787 3.342274 14 C 2.955051 3.179753 4.018602 4.815028 4.347913 15 H 3.015027 2.858019 4.211423 4.845670 4.772491 16 H 3.760208 4.058481 4.834322 5.717137 5.029386 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.070010 2.225712 2.413048 0.000000 10 H 2.488532 2.135400 2.944116 1.075639 0.000000 11 C 2.572147 2.921667 3.157093 1.388547 2.116689 12 H 3.216015 3.314797 3.994617 2.151751 2.450210 13 H 2.933466 3.579525 3.337845 2.150127 3.079286 14 C 2.214625 2.664201 1.870503 1.388555 2.116715 15 H 2.609279 3.361992 2.085562 2.150131 3.079308 16 H 2.710478 2.910357 2.152379 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963446 -0.651242 -0.416558 2 1 0 -0.932571 -0.740609 -1.488033 3 6 0 -2.052208 -0.000964 0.148949 4 1 0 -2.839806 0.401203 -0.457379 5 1 0 -2.136471 0.117926 1.212994 6 6 0 0.088070 -1.193737 0.310146 7 1 0 0.110734 -1.134436 1.382255 8 1 0 0.907144 -1.686963 -0.175147 9 6 0 1.023164 0.650083 0.414391 10 1 0 1.134999 0.736693 1.480689 11 6 0 -0.030614 1.327627 -0.184398 12 1 0 -0.714060 1.919565 0.391964 13 1 0 -0.191392 1.277767 -1.245101 14 6 0 1.942057 -0.131906 -0.272786 15 1 0 1.879832 -0.254686 -1.337915 16 1 0 2.739461 -0.635620 0.237199 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4705778 3.0466859 2.4424122 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1068861091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.443176205 A.U. after 17 cycles Convg = 0.4774D-08 -V/T = 1.9999 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.27D-02 1.38D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 6.21D-03 2.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 9.63D-05 1.78D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.83D-07 1.16D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.58D-09 9.13D-06. 6 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.99D-11 6.84D-07. Inverted reduced A of dimension 231 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 -- -11.21922 -11.19762 -11.16342 -11.15742 -11.15404 Alpha occ. eigenvalues -- -11.09664 -1.11923 -1.03844 -0.92933 -0.89354 Alpha occ. eigenvalues -- -0.77959 -0.74516 -0.66205 -0.65547 -0.60303 Alpha occ. eigenvalues -- -0.59229 -0.54480 -0.52321 -0.51400 -0.49146 Alpha occ. eigenvalues -- -0.47575 -0.30607 -0.19483 Alpha virt. eigenvalues -- 0.07106 0.21701 0.26426 0.26904 0.28663 Alpha virt. eigenvalues -- 0.29623 0.33311 0.33912 0.35255 0.37379 Alpha virt. eigenvalues -- 0.39192 0.40769 0.43885 0.51463 0.53599 Alpha virt. eigenvalues -- 0.58716 0.61201 0.85673 0.86643 0.92446 Alpha virt. eigenvalues -- 0.95739 0.96713 1.00640 1.02352 1.03974 Alpha virt. eigenvalues -- 1.06216 1.08325 1.10476 1.16215 1.21736 Alpha virt. eigenvalues -- 1.23792 1.29092 1.30775 1.31490 1.35822 Alpha virt. eigenvalues -- 1.37203 1.37932 1.39754 1.41897 1.44125 Alpha virt. eigenvalues -- 1.47938 1.55453 1.62905 1.64818 1.76044 Alpha virt. eigenvalues -- 1.81017 1.91176 2.04530 2.15897 2.33527 Alpha virt. eigenvalues -- 2.97603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.456607 0.409155 0.507517 -0.045316 -0.048963 0.438323 2 H 0.409155 0.444592 -0.036356 -0.001235 0.001770 -0.039054 3 C 0.507517 -0.036356 5.200324 0.386280 0.390890 -0.088252 4 H -0.045316 -0.001235 0.386280 0.445297 -0.020503 0.002228 5 H -0.048963 0.001770 0.390890 -0.020503 0.447144 0.001328 6 C 0.438323 -0.039054 -0.088252 0.002228 0.001328 5.732539 7 H -0.051537 0.001691 0.002170 0.000012 0.001502 0.403700 8 H -0.045562 -0.001611 0.002196 -0.000040 0.000011 0.393062 9 C -0.091927 0.002134 -0.016084 0.000087 0.000465 -0.273500 10 H 0.002376 -0.000020 0.000260 0.000000 0.000044 -0.008167 11 C -0.214684 -0.006473 -0.002980 0.000918 -0.001480 -0.181214 12 H -0.008830 0.000209 -0.005080 0.000094 -0.000620 0.003184 13 H -0.011728 -0.001790 -0.009972 0.000242 0.000138 0.002372 14 C -0.022478 0.000795 -0.000561 -0.000009 0.000001 0.096067 15 H 0.000820 0.000388 0.000009 0.000000 0.000001 -0.009344 16 H 0.000455 0.000002 -0.000007 0.000000 0.000000 -0.003573 7 8 9 10 11 12 1 C -0.051537 -0.045562 -0.091927 0.002376 -0.214684 -0.008830 2 H 0.001691 -0.001611 0.002134 -0.000020 -0.006473 0.000209 3 C 0.002170 0.002196 -0.016084 0.000260 -0.002980 -0.005080 4 H 0.000012 -0.000040 0.000087 0.000000 0.000918 0.000094 5 H 0.001502 0.000011 0.000465 0.000044 -0.001480 -0.000620 6 C 0.403700 0.393062 -0.273500 -0.008167 -0.181214 0.003184 7 H 0.449755 -0.015783 -0.009175 -0.001842 0.002151 -0.000030 8 H -0.015783 0.468395 -0.025407 0.000680 0.004752 -0.000069 9 C -0.009175 -0.025407 5.617598 0.411643 0.555547 -0.050228 10 H -0.001842 0.000680 0.411643 0.445092 -0.029666 -0.002058 11 C 0.002151 0.004752 0.555547 -0.029666 5.623729 0.407444 12 H -0.000030 -0.000069 -0.050228 -0.002058 0.407444 0.486944 13 H 0.000025 -0.000173 -0.064630 0.001899 0.416773 -0.021246 14 C -0.011206 -0.032389 0.354360 -0.046552 -0.106380 0.002617 15 H 0.000379 -0.002756 -0.043590 0.001736 0.002710 0.000005 16 H 0.000317 -0.001352 -0.044191 -0.000900 0.002201 -0.000045 13 14 15 16 1 C -0.011728 -0.022478 0.000820 0.000455 2 H -0.001790 0.000795 0.000388 0.000002 3 C -0.009972 -0.000561 0.000009 -0.000007 4 H 0.000242 -0.000009 0.000000 0.000000 5 H 0.000138 0.000001 0.000001 0.000000 6 C 0.002372 0.096067 -0.009344 -0.003573 7 H 0.000025 -0.011206 0.000379 0.000317 8 H -0.000173 -0.032389 -0.002756 -0.001352 9 C -0.064630 0.354360 -0.043590 -0.044191 10 H 0.001899 -0.046552 0.001736 -0.000900 11 C 0.416773 -0.106380 0.002710 0.002201 12 H -0.021246 0.002617 0.000005 -0.000045 13 H 0.510173 0.001876 0.001438 0.000018 14 C 0.001876 5.388674 0.384877 0.381048 15 H 0.001438 0.384877 0.429074 -0.018956 16 H 0.000018 0.381048 -0.018956 0.434422 Mulliken atomic charges: 1 1 C -0.274228 2 H 0.225805 3 C -0.330355 4 H 0.231944 5 H 0.228270 6 C -0.469699 7 H 0.227870 8 H 0.256046 9 C -0.323104 10 H 0.225475 11 C -0.473350 12 H 0.187711 13 H 0.174584 14 C -0.390740 15 H 0.253208 16 H 0.250561 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048422 3 C 0.129860 6 C 0.014217 9 C -0.097629 11 C -0.111055 14 C 0.113029 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.507731 2 H 0.435342 3 C -0.809437 4 H 0.589384 5 H 0.415123 6 C -0.850024 7 H 0.391188 8 H 0.401869 9 C -0.480110 10 H 0.449185 11 C -0.943575 12 H 0.410970 13 H 0.323400 14 C -0.811494 15 H 0.400623 16 H 0.585287 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.072389 2 H 0.000000 3 C 0.195070 4 H 0.000000 5 H 0.000000 6 C -0.056967 7 H 0.000000 8 H 0.000000 9 C -0.030925 10 H 0.000000 11 C -0.209204 12 H 0.000000 13 H 0.000000 14 C 0.174415 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 578.1490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3084 Y= -1.2001 Z= 0.0516 Tot= 1.2402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.5514 YY= -48.0672 ZZ= -35.4987 XY= -6.1828 XZ= -0.4660 YZ= 1.0807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4877 YY= -9.0281 ZZ= 3.5404 XY= -6.1828 XZ= -0.4660 YZ= 1.0807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0581 YYY= -2.7759 ZZZ= 0.3259 XYY= -0.2358 XXY= -1.7753 XXZ= -0.2435 XZZ= -0.1123 YZZ= -0.7848 YYZ= 0.6308 XYZ= 0.4686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.0787 YYYY= -268.3176 ZZZZ= -91.4003 XXXY= -30.6972 XXXZ= 2.6935 YYYX= -19.8603 YYYZ= 5.5976 ZZZX= -1.7786 ZZZY= 2.0653 XXYY= -122.7249 XXZZ= -88.2810 YYZZ= -55.7435 XXYZ= -0.3232 YYXZ= -0.3630 ZZXY= -2.9538 N-N= 2.331068861091D+02 E-N=-1.004454038888D+03 KE= 2.314671553473D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.087 -5.292 55.883 -7.565 -3.013 50.370 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029237479 -0.009114650 -0.081171869 2 1 -0.000957557 -0.001942394 -0.000803690 3 6 0.056103420 0.021281512 0.007582217 4 1 0.000784446 0.000513578 -0.000099948 5 1 0.000844063 0.001243846 -0.002150207 6 6 0.034561839 0.017283007 -0.057946359 7 1 0.002476624 0.004847026 -0.006570677 8 1 0.001167792 0.000639757 -0.046103029 9 6 -0.059200102 0.002558039 0.105732391 10 1 0.001532053 0.002301693 0.003323836 11 6 0.015864280 -0.023853145 0.073189186 12 1 0.002471508 0.001494213 0.013069388 13 1 -0.000168062 -0.003533642 0.011426006 14 6 -0.026640305 -0.013360896 -0.029576055 15 1 -0.000028719 -0.000321470 0.007753156 16 1 0.000426200 -0.000036473 0.002345655 ------------------------------------------------------------------- Cartesian Forces: Max 0.105732391 RMS 0.029328085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053778671 RMS 0.010427579 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 --- -0.08886 -0.00402 0.00405 0.00541 0.00885 Eigenvalues --- 0.00913 0.01125 0.01428 0.01571 0.01782 Eigenvalues --- 0.01933 0.02015 0.02321 0.02435 0.02906 Eigenvalues --- 0.03761 0.05353 0.05592 0.06295 0.06865 Eigenvalues --- 0.07418 0.07661 0.08163 0.08859 0.09201 Eigenvalues --- 0.10444 0.10796 0.13955 0.22478 0.29825 Eigenvalues --- 0.30656 0.31636 0.34989 0.37722 0.39022 Eigenvalues --- 0.39416 0.39805 0.39914 0.40374 0.40502 Eigenvalues --- 0.43762 0.51268 Eigenvectors required to have negative eigenvalues: R12 D18 R8 R3 A6 1 0.32108 0.30695 -0.24306 -0.21880 -0.20871 D58 D20 A7 D14 R15 1 0.20706 0.20451 -0.18575 0.17827 0.16903 RFO step: Lambda0=3.830184317D-04 Lambda=-8.30378857D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.03021880 RMS(Int)= 0.00057874 Iteration 2 RMS(Cart)= 0.00046076 RMS(Int)= 0.00035164 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00035164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00194 0.00000 -0.00001 -0.00001 2.03265 R2 2.62397 -0.05378 0.00000 -0.02431 -0.02414 2.59983 R3 2.62399 -0.00893 0.00000 -0.00602 -0.00606 2.61793 R4 4.15740 0.03937 0.00000 0.10094 0.10117 4.25856 R5 4.22709 0.02358 0.00000 0.05519 0.05511 4.28220 R6 2.02622 -0.00041 0.00000 0.00020 0.00020 2.02643 R7 2.02952 -0.00129 0.00000 -0.00101 -0.00101 2.02851 R8 4.44714 0.02150 0.00000 0.03502 0.03533 4.48247 R9 2.02954 -0.00562 0.00000 -0.00013 -0.00051 2.02903 R10 2.02621 -0.01638 0.00000 -0.01536 -0.01473 2.01148 R11 3.91175 0.03727 0.00000 0.07653 0.07700 3.98875 R12 4.18503 -0.01278 0.00000 -0.09844 -0.09923 4.08581 R13 4.20599 0.02469 0.00000 0.03731 0.03754 4.24352 R14 4.56000 0.03773 0.00000 0.17204 0.17076 4.73076 R15 3.53474 0.01182 0.00000 0.03719 0.03771 3.57245 R16 2.03266 -0.00189 0.00000 -0.00070 -0.00070 2.03196 R17 2.62397 -0.03732 0.00000 -0.02523 -0.02520 2.59878 R18 2.62399 -0.00998 0.00000 -0.00623 -0.00510 2.61889 R19 2.02622 -0.01181 0.00000 -0.00644 -0.00670 2.01952 R20 2.02952 -0.00349 0.00000 -0.00023 -0.00065 2.02887 R21 2.02954 -0.00086 0.00000 -0.00111 -0.00111 2.02843 R22 2.02621 0.00023 0.00000 -0.00004 -0.00004 2.02617 A1 2.05681 0.00146 0.00000 0.00448 0.00465 2.06146 A2 2.05684 0.00162 0.00000 0.00393 0.00384 2.06068 A3 1.73927 0.00040 0.00000 0.01978 0.01973 1.75900 A4 1.25852 0.00440 0.00000 0.02763 0.02769 1.28620 A5 2.16954 -0.00308 0.00000 -0.00841 -0.00937 2.16017 A6 1.43866 -0.00647 0.00000 -0.05996 -0.05997 1.37869 A7 1.58842 -0.00483 0.00000 -0.05362 -0.05402 1.53440 A8 1.54589 0.00191 0.00000 0.00262 0.00242 1.54831 A9 1.84356 -0.00184 0.00000 -0.00454 -0.00470 1.83887 A10 2.11918 -0.00227 0.00000 -0.00235 -0.00224 2.11694 A11 2.11398 0.00146 0.00000 0.00266 0.00263 2.11661 A12 1.54918 0.01722 0.00000 0.06442 0.06489 1.61407 A13 2.05003 0.00081 0.00000 -0.00031 -0.00059 2.04944 A14 1.74160 -0.00957 0.00000 -0.02957 -0.02975 1.71185 A15 1.42221 -0.00479 0.00000 -0.01892 -0.01915 1.40306 A16 2.11396 -0.00055 0.00000 -0.00374 -0.00394 2.11002 A17 2.11920 -0.00250 0.00000 0.00604 0.00533 2.12453 A18 1.59124 -0.00927 0.00000 -0.00807 -0.00778 1.58346 A19 1.88481 -0.01095 0.00000 -0.01003 -0.01034 1.87447 A20 2.05002 0.00305 0.00000 -0.00230 -0.00235 2.04767 A21 1.79120 -0.00275 0.00000 -0.00520 -0.00557 1.78562 A22 1.74022 0.00012 0.00000 0.01497 0.01471 1.75492 A23 1.64095 0.01122 0.00000 0.01818 0.01793 1.65888 A24 0.80932 -0.01028 0.00000 -0.02730 -0.02700 0.78232 A25 1.24095 0.00509 0.00000 0.02134 0.02129 1.26224 A26 1.84174 0.00849 0.00000 0.01273 0.01248 1.85422 A27 1.60576 -0.01604 0.00000 -0.05823 -0.05840 1.54737 A28 1.90199 -0.00244 0.00000 -0.00469 -0.00440 1.89760 A29 1.90788 0.00480 0.00000 0.00740 0.00728 1.91516 A30 2.05681 0.00035 0.00000 0.00725 0.00702 2.06383 A31 2.05684 0.00146 0.00000 0.00111 0.00102 2.05786 A32 2.16954 -0.00181 0.00000 -0.00836 -0.00862 2.16091 A33 1.49912 -0.00377 0.00000 -0.01265 -0.01250 1.48662 A34 1.85774 0.00134 0.00000 0.04789 0.04750 1.90524 A35 2.11918 -0.00033 0.00000 0.00791 0.00795 2.12713 A36 2.11398 -0.00484 0.00000 -0.01223 -0.01250 2.10148 A37 2.05003 0.00517 0.00000 0.00431 0.00432 2.05435 A38 1.42670 -0.01173 0.00000 -0.05055 -0.05068 1.37602 A39 1.72919 -0.00132 0.00000 -0.00545 -0.00578 1.72341 A40 1.84642 -0.00904 0.00000 -0.01642 -0.01671 1.82971 A41 1.49540 -0.00005 0.00000 -0.00176 -0.00182 1.49358 A42 1.56688 -0.00776 0.00000 -0.03113 -0.03071 1.53617 A43 2.11396 0.00098 0.00000 0.00254 0.00208 2.11603 A44 2.11920 -0.00234 0.00000 -0.00578 -0.00605 2.11316 A45 2.05002 0.00136 0.00000 0.00324 0.00301 2.05303 D1 0.00000 0.00342 0.00000 0.01983 0.02009 0.02009 D2 3.14159 -0.00056 0.00000 -0.00222 -0.00205 3.13955 D3 -1.75791 0.00426 0.00000 0.01502 0.01503 -1.74288 D4 3.14159 -0.00111 0.00000 -0.02615 -0.02576 3.11583 D5 0.00000 -0.00509 0.00000 -0.04820 -0.04790 -0.04790 D6 1.38369 -0.00027 0.00000 -0.03096 -0.03082 1.35286 D7 1.69219 0.00044 0.00000 0.01099 0.01112 1.70331 D8 -1.44940 -0.00354 0.00000 -0.01105 -0.01102 -1.46043 D9 -0.06572 0.00127 0.00000 0.00618 0.00605 -0.05966 D10 1.22579 0.00552 0.00000 0.02091 0.02033 1.24611 D11 -1.91581 0.00154 0.00000 -0.00114 -0.00181 -1.91762 D12 -0.53212 0.00636 0.00000 0.01609 0.01526 -0.51686 D13 3.14159 -0.00623 0.00000 0.00236 0.00244 -3.13916 D14 0.00000 0.00026 0.00000 -0.04556 -0.04580 -0.04580 D15 1.68604 0.00301 0.00000 0.02562 0.02547 1.71151 D16 1.08765 0.00720 0.00000 0.02050 0.02122 1.10887 D17 0.00000 -0.00171 0.00000 0.04834 0.04827 0.04827 D18 3.14159 0.00479 0.00000 0.00042 0.00003 -3.14156 D19 -1.45555 0.00754 0.00000 0.07160 0.07130 -1.38425 D20 -2.05395 0.01172 0.00000 0.06648 0.06706 -1.98689 D21 1.39333 -0.00782 0.00000 -0.02172 -0.02154 1.37178 D22 -1.74827 -0.00133 0.00000 -0.06964 -0.06978 -1.81805 D23 -0.06222 0.00142 0.00000 0.00154 0.00149 -0.06074 D24 -0.66062 0.00561 0.00000 -0.00358 -0.00276 -0.66338 D25 1.78546 -0.01066 0.00000 -0.02774 -0.02768 1.75778 D26 -1.35613 -0.00416 0.00000 -0.07566 -0.07591 -1.43205 D27 0.32991 -0.00141 0.00000 -0.00447 -0.00464 0.32526 D28 -0.26849 0.00277 0.00000 -0.00960 -0.00889 -0.27738 D29 -1.96675 -0.00189 0.00000 -0.00518 -0.00519 -1.97193 D30 2.19440 -0.00054 0.00000 -0.01430 -0.01457 2.17983 D31 2.27285 -0.00255 0.00000 -0.00112 -0.00098 2.27187 D32 0.15081 -0.00120 0.00000 -0.01023 -0.01037 0.14044 D33 0.09306 0.00013 0.00000 0.00051 0.00057 0.09362 D34 -2.02898 0.00148 0.00000 -0.00860 -0.00882 -2.03780 D35 0.13538 -0.00043 0.00000 -0.00914 -0.00924 0.12614 D36 -1.98860 -0.00061 0.00000 -0.01655 -0.01612 -2.00472 D37 2.26004 -0.00165 0.00000 -0.01640 -0.01665 2.24340 D38 2.17843 0.00319 0.00000 0.01541 0.01568 2.19411 D39 0.09890 0.00017 0.00000 0.00104 0.00110 0.09999 D40 -0.92270 -0.00361 0.00000 0.00412 0.00376 -0.91894 D41 -3.05260 -0.00123 0.00000 0.00891 0.00881 -3.04379 D42 3.10859 0.00474 0.00000 0.01721 0.01723 3.12582 D43 0.97869 0.00711 0.00000 0.02200 0.02228 1.00097 D44 -3.07491 0.00075 0.00000 0.02540 0.02621 -3.04870 D45 -0.06251 0.00067 0.00000 0.00094 0.00089 -0.06162 D46 1.80111 -0.00010 0.00000 0.05037 0.05014 1.85125 D47 -1.34048 0.00815 0.00000 0.02681 0.02652 -1.31396 D48 -0.52844 0.00412 0.00000 0.00376 0.00385 -0.52459 D49 1.33518 0.00334 0.00000 0.05319 0.05311 1.38828 D50 -1.80642 0.01160 0.00000 0.02963 0.02949 -1.77693 D51 0.31958 -0.00461 0.00000 -0.02193 -0.02164 0.29794 D52 2.18319 -0.00539 0.00000 0.02749 0.02762 2.21081 D53 -0.95840 0.00286 0.00000 0.00394 0.00400 -0.95440 D54 -1.86362 -0.00580 0.00000 -0.02783 -0.02778 -1.89140 D55 0.00000 -0.00658 0.00000 0.02159 0.02147 0.02147 D56 3.14159 0.00167 0.00000 -0.00196 -0.00215 3.13945 D57 1.27798 -0.01088 0.00000 -0.06541 -0.06531 1.21267 D58 3.14159 -0.01166 0.00000 -0.01598 -0.01605 3.12554 D59 0.00000 -0.00341 0.00000 -0.03954 -0.03967 -0.03967 D60 1.92630 0.00513 0.00000 0.02198 0.02269 1.94900 D61 -1.21529 -0.00610 0.00000 -0.02612 -0.02551 -1.24080 D62 3.14159 0.00189 0.00000 0.01413 0.01406 -3.12754 D63 0.00000 -0.00934 0.00000 -0.03397 -0.03415 -0.03415 D64 0.00000 0.00697 0.00000 0.05170 0.05146 0.05146 D65 3.14159 -0.00426 0.00000 0.00360 0.00325 -3.13834 D66 -0.08891 0.00289 0.00000 0.00759 0.00759 -0.08132 D67 -1.75262 0.00675 0.00000 -0.01042 -0.01102 -1.76363 D68 1.38898 -0.00121 0.00000 0.01230 0.01199 1.40097 Item Value Threshold Converged? Maximum Force 0.053779 0.000450 NO RMS Force 0.010428 0.000300 NO Maximum Displacement 0.105568 0.001800 NO RMS Displacement 0.030471 0.001200 NO Predicted change in Energy=-3.069480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025033 0.455444 0.009152 2 1 0 0.022883 1.531047 0.001380 3 6 0 -1.186306 -0.194920 0.058436 4 1 0 -2.110411 0.348960 0.070019 5 1 0 -1.243364 -1.266817 0.066479 6 6 0 1.248720 -0.193878 0.021726 7 1 0 1.303833 -1.266162 0.027572 8 1 0 2.167366 0.342356 -0.017673 9 6 0 1.120095 -0.452805 2.112590 10 1 0 1.256088 -1.516773 2.187938 11 6 0 -0.155752 0.049417 2.218424 12 1 0 -0.999072 -0.583968 2.390831 13 1 0 -0.331029 1.106450 2.150264 14 6 0 2.238922 0.328633 1.871381 15 1 0 2.166578 1.397146 1.799016 16 1 0 3.214199 -0.110092 1.794104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075633 0.000000 3 C 1.375771 2.108164 0.000000 4 H 2.138964 2.439874 1.072338 0.000000 5 H 2.139696 3.071752 1.073444 1.833717 0.000000 6 C 1.385347 2.116237 2.435303 3.403053 2.713610 7 H 2.144667 3.076670 2.710960 3.777232 2.547494 8 H 2.145483 2.451970 3.397289 4.278681 3.772213 9 C 2.539395 3.097862 3.099280 3.905265 3.230344 10 H 3.186259 3.948549 3.499623 4.393160 3.287906 11 C 2.253536 2.672531 2.405679 2.919942 2.747041 12 H 2.793128 3.350695 2.372020 2.737078 2.434866 13 H 2.266043 2.218838 2.607836 2.840319 3.287386 14 C 2.895735 3.139034 3.910635 4.707655 4.234317 15 H 2.945611 2.800867 4.099527 4.730830 4.661124 16 H 3.698197 4.011446 4.731193 5.615574 4.918594 6 7 8 9 10 6 C 0.000000 7 H 1.073716 0.000000 8 H 1.064429 1.826217 0.000000 9 C 2.110758 2.245576 2.503412 0.000000 10 H 2.538224 2.175377 3.025146 1.075268 0.000000 11 C 2.618629 2.942952 3.237718 1.375214 2.108832 12 H 3.288981 3.369533 4.084763 2.141376 2.448885 13 H 2.952480 3.578811 3.394962 2.130365 3.066213 14 C 2.162116 2.611015 1.890459 1.385857 2.114638 15 H 2.555891 3.312938 2.100700 2.148435 3.077528 16 H 2.647915 2.847215 2.140818 2.145730 2.442961 11 12 13 14 15 11 C 0.000000 12 H 1.068685 0.000000 13 H 1.073633 1.833484 0.000000 14 C 2.435747 3.404008 2.699523 0.000000 15 H 2.717626 3.781057 2.538881 1.073401 0.000000 16 H 3.400303 4.281623 3.765033 1.072203 1.835566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958236 -0.694523 -0.401299 2 1 0 -0.943807 -0.817914 -1.469733 3 6 0 -1.999839 0.010754 0.155832 4 1 0 -2.787813 0.412452 -0.450506 5 1 0 -2.065570 0.162882 1.216406 6 6 0 0.100272 -1.210036 0.328765 7 1 0 0.131026 -1.114535 1.397783 8 1 0 0.890003 -1.751357 -0.136322 9 6 0 1.014133 0.691406 0.397129 10 1 0 1.149656 0.806685 1.457574 11 6 0 -0.034138 1.351005 -0.200593 12 1 0 -0.694602 1.981341 0.354882 13 1 0 -0.200422 1.261890 -1.257520 14 6 0 1.883113 -0.149217 -0.280237 15 1 0 1.804512 -0.293486 -1.340991 16 1 0 2.685188 -0.644288 0.230839 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2190379 3.1767916 2.4834121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8697174977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.473811050 A.U. after 15 cycles Convg = 0.5228D-08 -V/T = 1.9998 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 -0.021507291 -0.004127379 -0.073352924 2 1 -0.000585684 -0.001425023 -0.000901261 3 6 0.043550995 0.017253000 0.007910191 4 1 0.000251483 -0.000098444 -0.000106714 5 1 0.000470034 0.000909407 -0.002464365 6 6 0.033729595 0.016653070 -0.041794645 7 1 0.002479822 0.004091581 -0.006568039 8 1 0.005075052 0.002316215 -0.045260910 9 6 -0.050676202 -0.002624702 0.098207123 10 1 0.001509596 0.001689136 0.002713001 11 6 0.010132510 -0.019132273 0.058203330 12 1 0.000120318 0.000474206 0.013013811 13 1 -0.001653259 -0.003099660 0.011392273 14 6 -0.024119914 -0.013601051 -0.031419172 15 1 0.000463776 -0.000056165 0.007942146 16 1 0.000759168 0.000778084 0.002486157 ------------------------------------------------------------------- Cartesian Forces: Max 0.098207123 RMS 0.025682279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039400154 RMS 0.008730325 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 --- -0.08829 -0.00268 0.00404 0.00541 0.00876 Eigenvalues --- 0.00922 0.01123 0.01427 0.01571 0.01785 Eigenvalues --- 0.01932 0.02014 0.02319 0.02434 0.02900 Eigenvalues --- 0.03748 0.05339 0.05544 0.06290 0.06857 Eigenvalues --- 0.07410 0.07652 0.08152 0.08849 0.09194 Eigenvalues --- 0.10423 0.10793 0.13936 0.22454 0.29808 Eigenvalues --- 0.30632 0.31615 0.34943 0.37678 0.39022 Eigenvalues --- 0.39406 0.39805 0.39913 0.40374 0.40501 Eigenvalues --- 0.43743 0.51339 Eigenvectors required to have negative eigenvalues: R12 D18 R8 R3 D58 1 0.34004 0.30873 -0.24703 -0.21673 0.20702 A6 D20 D14 A7 R15 1 -0.20024 0.19429 0.18691 -0.17912 0.16691 RFO step: Lambda0=7.893833575D-04 Lambda=-7.18355247D-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)= 0.03010080 RMS(Int)= 0.00057984 Iteration 2 RMS(Cart)= 0.00047771 RMS(Int)= 0.00034045 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00034045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 -0.00142 0.00000 0.00012 0.00012 2.03277 R2 2.59983 -0.03940 0.00000 -0.01389 -0.01367 2.58616 R3 2.61793 -0.00407 0.00000 -0.00642 -0.00642 2.61151 R4 4.25856 0.03374 0.00000 0.09695 0.09728 4.35585 R5 4.28220 0.02082 0.00000 0.06034 0.06034 4.34254 R6 2.02643 -0.00027 0.00000 0.00027 0.00027 2.02669 R7 2.02851 -0.00095 0.00000 -0.00092 -0.00092 2.02760 R8 4.48247 0.01929 0.00000 0.02831 0.02850 4.51097 R9 2.02903 -0.00428 0.00000 0.00023 -0.00011 2.02892 R10 2.01148 -0.01214 0.00000 -0.01102 -0.01042 2.00106 R11 3.98875 0.03229 0.00000 0.07959 0.07990 4.06865 R12 4.08581 -0.01273 0.00000 -0.08882 -0.08942 3.99639 R13 4.24352 0.02135 0.00000 0.04173 0.04192 4.28544 R14 4.73076 0.03573 0.00000 0.17185 0.17064 4.90140 R15 3.57245 0.01056 0.00000 0.05054 0.05104 3.62349 R16 2.03196 -0.00129 0.00000 -0.00046 -0.00046 2.03150 R17 2.59878 -0.02714 0.00000 -0.01418 -0.01419 2.58459 R18 2.61889 -0.00642 0.00000 -0.00734 -0.00629 2.61260 R19 2.01952 -0.00843 0.00000 -0.00472 -0.00500 2.01453 R20 2.02887 -0.00252 0.00000 -0.00068 -0.00120 2.02768 R21 2.02843 -0.00062 0.00000 -0.00089 -0.00089 2.02754 R22 2.02617 0.00019 0.00000 0.00006 0.00006 2.02623 A1 2.06146 0.00133 0.00000 0.00384 0.00396 2.06542 A2 2.06068 0.00107 0.00000 0.00441 0.00427 2.06495 A3 1.75900 0.00068 0.00000 0.02004 0.01998 1.77897 A4 1.28620 0.00404 0.00000 0.02808 0.02810 1.31431 A5 2.16017 -0.00257 0.00000 -0.01004 -0.01095 2.14922 A6 1.37869 -0.00665 0.00000 -0.06448 -0.06445 1.31424 A7 1.53440 -0.00552 0.00000 -0.05906 -0.05936 1.47504 A8 1.54831 0.00187 0.00000 0.00528 0.00504 1.55335 A9 1.83887 -0.00113 0.00000 -0.00156 -0.00180 1.83707 A10 2.11694 -0.00157 0.00000 -0.00138 -0.00126 2.11567 A11 2.11661 0.00119 0.00000 0.00166 0.00158 2.11819 A12 1.61407 0.01481 0.00000 0.06758 0.06809 1.68216 A13 2.04944 0.00032 0.00000 -0.00072 -0.00103 2.04841 A14 1.71185 -0.00814 0.00000 -0.03102 -0.03126 1.68060 A15 1.40306 -0.00403 0.00000 -0.01856 -0.01876 1.38430 A16 2.11002 -0.00087 0.00000 -0.00342 -0.00365 2.10637 A17 2.12453 -0.00149 0.00000 0.00414 0.00344 2.12798 A18 1.58346 -0.00772 0.00000 -0.00780 -0.00754 1.57592 A19 1.87447 -0.00912 0.00000 -0.01148 -0.01173 1.86274 A20 2.04767 0.00251 0.00000 -0.00262 -0.00268 2.04500 A21 1.78562 -0.00257 0.00000 -0.00683 -0.00723 1.77840 A22 1.75492 0.00026 0.00000 0.01442 0.01421 1.76914 A23 1.65888 0.00931 0.00000 0.01511 0.01492 1.67380 A24 0.78232 -0.00846 0.00000 -0.02643 -0.02613 0.75618 A25 1.26224 0.00440 0.00000 0.02129 0.02124 1.28348 A26 1.85422 0.00719 0.00000 0.01020 0.00997 1.86419 A27 1.54737 -0.01475 0.00000 -0.05509 -0.05528 1.49209 A28 1.89760 -0.00195 0.00000 -0.00324 -0.00296 1.89464 A29 1.91516 0.00412 0.00000 0.00481 0.00473 1.91989 A30 2.06383 0.00058 0.00000 0.00631 0.00612 2.06995 A31 2.05786 0.00085 0.00000 0.00145 0.00135 2.05922 A32 2.16091 -0.00160 0.00000 -0.00886 -0.00911 2.15181 A33 1.48662 -0.00336 0.00000 -0.01256 -0.01239 1.47424 A34 1.90524 0.00169 0.00000 0.05134 0.05100 1.95624 A35 2.12713 -0.00006 0.00000 0.00608 0.00601 2.13314 A36 2.10148 -0.00368 0.00000 -0.01076 -0.01107 2.09041 A37 2.05435 0.00387 0.00000 0.00403 0.00395 2.05829 A38 1.37602 -0.00956 0.00000 -0.05306 -0.05329 1.32272 A39 1.72341 -0.00118 0.00000 -0.00562 -0.00596 1.71745 A40 1.82971 -0.00758 0.00000 -0.01509 -0.01544 1.81427 A41 1.49358 -0.00026 0.00000 -0.00165 -0.00170 1.49188 A42 1.53617 -0.00678 0.00000 -0.02785 -0.02741 1.50875 A43 2.11603 0.00053 0.00000 0.00160 0.00113 2.11717 A44 2.11316 -0.00190 0.00000 -0.00518 -0.00546 2.10770 A45 2.05303 0.00094 0.00000 0.00165 0.00143 2.05446 D1 0.02009 0.00327 0.00000 0.02144 0.02170 0.04179 D2 3.13955 -0.00037 0.00000 -0.00340 -0.00325 3.13630 D3 -1.74288 0.00385 0.00000 0.01590 0.01588 -1.72700 D4 3.11583 -0.00116 0.00000 -0.02550 -0.02504 3.09079 D5 -0.04790 -0.00481 0.00000 -0.05034 -0.04999 -0.09789 D6 1.35286 -0.00059 0.00000 -0.03104 -0.03086 1.32200 D7 1.70331 0.00044 0.00000 0.01055 0.01073 1.71404 D8 -1.46043 -0.00321 0.00000 -0.01429 -0.01422 -1.47464 D9 -0.05966 0.00102 0.00000 0.00501 0.00491 -0.05476 D10 1.24611 0.00444 0.00000 0.01875 0.01811 1.26423 D11 -1.91762 0.00079 0.00000 -0.00610 -0.00684 -1.92445 D12 -0.51686 0.00501 0.00000 0.01320 0.01229 -0.50457 D13 -3.13916 -0.00482 0.00000 0.00514 0.00523 -3.13393 D14 -0.04580 -0.00103 0.00000 -0.04307 -0.04328 -0.08908 D15 1.71151 0.00318 0.00000 0.02713 0.02697 1.73848 D16 1.10887 0.00670 0.00000 0.02596 0.02664 1.13551 D17 0.04827 -0.00039 0.00000 0.05208 0.05196 0.10023 D18 -3.14156 0.00340 0.00000 0.00386 0.00346 -3.13810 D19 -1.38425 0.00761 0.00000 0.07406 0.07370 -1.31054 D20 -1.98689 0.01113 0.00000 0.07290 0.07338 -1.91351 D21 1.37178 -0.00670 0.00000 -0.02087 -0.02067 1.35111 D22 -1.81805 -0.00290 0.00000 -0.06908 -0.06918 -1.88723 D23 -0.06074 0.00130 0.00000 0.00112 0.00107 -0.05967 D24 -0.66338 0.00482 0.00000 -0.00005 0.00074 -0.66264 D25 1.75778 -0.00910 0.00000 -0.02711 -0.02699 1.73079 D26 -1.43205 -0.00530 0.00000 -0.07532 -0.07550 -1.50754 D27 0.32526 -0.00110 0.00000 -0.00512 -0.00525 0.32001 D28 -0.27738 0.00243 0.00000 -0.00629 -0.00557 -0.28295 D29 -1.97193 -0.00176 0.00000 -0.00636 -0.00637 -1.97830 D30 2.17983 -0.00069 0.00000 -0.01444 -0.01473 2.16510 D31 2.27187 -0.00228 0.00000 -0.00045 -0.00027 2.27159 D32 0.14044 -0.00121 0.00000 -0.00852 -0.00863 0.13181 D33 0.09362 -0.00024 0.00000 0.00076 0.00083 0.09445 D34 -2.03780 0.00083 0.00000 -0.00731 -0.00753 -2.04533 D35 0.12614 -0.00055 0.00000 -0.00771 -0.00779 0.11835 D36 -2.00472 -0.00068 0.00000 -0.01512 -0.01464 -2.01936 D37 2.24340 -0.00167 0.00000 -0.01668 -0.01691 2.22649 D38 2.19411 0.00292 0.00000 0.01472 0.01496 2.20907 D39 0.09999 -0.00022 0.00000 0.00113 0.00120 0.10119 D40 -0.91894 -0.00314 0.00000 0.00233 0.00201 -0.91693 D41 -3.04379 -0.00107 0.00000 0.00802 0.00797 -3.03581 D42 3.12582 0.00412 0.00000 0.01627 0.01626 -3.14111 D43 1.00097 0.00619 0.00000 0.02195 0.02222 1.02319 D44 -3.04870 0.00123 0.00000 0.02554 0.02627 -3.02242 D45 -0.06162 0.00070 0.00000 0.00079 0.00073 -0.06089 D46 1.85125 0.00057 0.00000 0.05452 0.05434 1.90560 D47 -1.31396 0.00698 0.00000 0.02135 0.02112 -1.29284 D48 -0.52459 0.00354 0.00000 0.00449 0.00453 -0.52006 D49 1.38828 0.00341 0.00000 0.05822 0.05814 1.44643 D50 -1.77693 0.00982 0.00000 0.02505 0.02492 -1.75201 D51 0.29794 -0.00362 0.00000 -0.02110 -0.02084 0.27710 D52 2.21081 -0.00375 0.00000 0.03263 0.03277 2.24358 D53 -0.95440 0.00266 0.00000 -0.00054 -0.00045 -0.95486 D54 -1.89140 -0.00514 0.00000 -0.02615 -0.02613 -1.91753 D55 0.02147 -0.00526 0.00000 0.02758 0.02748 0.04895 D56 3.13945 0.00114 0.00000 -0.00560 -0.00575 3.13370 D57 1.21267 -0.01061 0.00000 -0.06170 -0.06165 1.15102 D58 3.12554 -0.01074 0.00000 -0.00797 -0.00804 3.11750 D59 -0.03967 -0.00433 0.00000 -0.04114 -0.04126 -0.08093 D60 1.94900 0.00545 0.00000 0.02272 0.02337 1.97237 D61 -1.24080 -0.00536 0.00000 -0.02541 -0.02486 -1.26566 D62 -3.12754 0.00185 0.00000 0.01525 0.01517 -3.11237 D63 -0.03415 -0.00897 0.00000 -0.03288 -0.03307 -0.06722 D64 0.05146 0.00731 0.00000 0.05058 0.05039 0.10184 D65 -3.13834 -0.00351 0.00000 0.00245 0.00215 -3.13619 D66 -0.08132 0.00224 0.00000 0.00603 0.00606 -0.07526 D67 -1.76363 0.00534 0.00000 -0.01494 -0.01554 -1.77917 D68 1.40097 -0.00081 0.00000 0.01756 0.01730 1.41827 Item Value Threshold Converged? Maximum Force 0.039400 0.000450 NO RMS Force 0.008730 0.000300 NO Maximum Displacement 0.103054 0.001800 NO RMS Displacement 0.030350 0.001200 NO Predicted change in Energy=-2.717330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054123 0.471225 -0.017645 2 1 0 0.049325 1.546769 -0.034974 3 6 0 -1.143901 -0.182193 0.085662 4 1 0 -2.070779 0.356803 0.109958 5 1 0 -1.195928 -1.253759 0.102450 6 6 0 1.273588 -0.178489 0.006160 7 1 0 1.322914 -1.250960 0.016852 8 1 0 2.189613 0.346926 -0.072207 9 6 0 1.091039 -0.466671 2.132001 10 1 0 1.236497 -1.528563 2.215075 11 6 0 -0.179325 0.029981 2.232665 12 1 0 -1.019528 -0.594630 2.433573 13 1 0 -0.345253 1.087567 2.159807 14 6 0 2.192223 0.318466 1.845048 15 1 0 2.112924 1.386257 1.776410 16 1 0 3.170253 -0.114693 1.770800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.368535 2.104199 0.000000 4 H 2.131803 2.435542 1.072479 0.000000 5 H 2.133686 3.067979 1.072959 1.832848 0.000000 6 C 1.381951 2.115898 2.418799 3.388525 2.695178 7 H 2.139378 3.074411 2.689270 3.756424 2.520297 8 H 2.139801 2.453945 3.378936 4.264297 3.748944 9 C 2.564337 3.136063 3.043582 3.842377 3.157341 10 H 3.222142 3.991211 3.466036 4.350195 3.233479 11 C 2.305014 2.737720 2.363271 2.861870 2.686873 12 H 2.880493 3.438278 2.387102 2.722047 2.428930 13 H 2.297972 2.276756 2.559727 2.777289 3.230815 14 C 2.839794 3.104066 3.804710 4.602738 4.121662 15 H 2.880031 2.750512 3.990686 4.619547 4.551958 16 H 3.640343 3.970071 4.632080 5.518072 4.810862 6 7 8 9 10 6 C 0.000000 7 H 1.073658 0.000000 8 H 1.058917 1.819983 0.000000 9 C 2.153038 2.267759 2.593711 0.000000 10 H 2.589089 2.217366 3.107660 1.075023 0.000000 11 C 2.666784 2.967719 3.320355 1.367706 2.105688 12 H 3.365098 3.429043 4.179001 2.135840 2.451452 13 H 2.976867 3.583816 3.457742 2.116451 3.057634 14 C 2.114796 2.561464 1.917468 1.382529 2.112309 15 H 2.507329 3.267273 2.122139 2.145702 3.075180 16 H 2.591401 2.789282 2.138087 2.139505 2.436354 11 12 13 14 15 11 C 0.000000 12 H 1.066041 0.000000 13 H 1.073000 1.832861 0.000000 14 C 2.420270 3.390494 2.670089 0.000000 15 H 2.702232 3.764045 2.505762 1.072930 0.000000 16 H 3.384364 4.268942 3.735711 1.072232 1.835981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951951 -0.738278 -0.386910 2 1 0 -0.956272 -0.891454 -1.451633 3 6 0 -1.946911 0.022968 0.163953 4 1 0 -2.736033 0.427436 -0.439289 5 1 0 -1.992202 0.202989 1.220732 6 6 0 0.114340 -1.230121 0.341721 7 1 0 0.154091 -1.104877 1.407308 8 1 0 0.875610 -1.815015 -0.105124 9 6 0 1.005579 0.729399 0.381087 10 1 0 1.164764 0.868566 1.435112 11 6 0 -0.044536 1.373468 -0.213095 12 1 0 -0.680053 2.039820 0.324062 13 1 0 -0.216487 1.253696 -1.265433 14 6 0 1.826536 -0.159932 -0.287125 15 1 0 1.732027 -0.319832 -1.343855 16 1 0 2.636211 -0.646348 0.220327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9781201 3.3121241 2.5198340 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5000396452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.500847252 A.U. after 13 cycles Convg = 0.9160D-08 -V/T = 1.9998 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 -0.017926353 -0.000947684 -0.065801885 2 1 -0.000377316 -0.001124862 -0.001232791 3 6 0.034554680 0.014602299 0.008129956 4 1 -0.000109192 -0.000517495 -0.000108014 5 1 0.000161520 0.000653267 -0.002954476 6 6 0.033534897 0.015551339 -0.027703194 7 1 0.002352551 0.003503058 -0.006777092 8 1 0.007653157 0.003281262 -0.044311660 9 6 -0.043962061 -0.006235867 0.090951848 10 1 0.001386037 0.001204498 0.002319965 11 6 0.006435423 -0.015239072 0.044575065 12 1 -0.001548088 -0.000345606 0.012913198 13 1 -0.002784278 -0.002477881 0.011618673 14 6 -0.021439562 -0.013565297 -0.032407876 15 1 0.000989315 0.000178423 0.008151563 16 1 0.001079270 0.001479618 0.002636720 ------------------------------------------------------------------- Cartesian Forces: Max 0.090951848 RMS 0.022808701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033517329 RMS 0.007411934 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 --- -0.08676 0.00020 0.00403 0.00541 0.00858 Eigenvalues --- 0.00946 0.01121 0.01425 0.01570 0.01793 Eigenvalues --- 0.01930 0.02013 0.02317 0.02431 0.02888 Eigenvalues --- 0.03720 0.05277 0.05461 0.06267 0.06832 Eigenvalues --- 0.07386 0.07626 0.08123 0.08820 0.09171 Eigenvalues --- 0.10352 0.10779 0.13882 0.22424 0.29764 Eigenvalues --- 0.30571 0.31559 0.34796 0.37546 0.39021 Eigenvalues --- 0.39381 0.39803 0.39911 0.40374 0.40496 Eigenvalues --- 0.43709 0.51383 Eigenvectors required to have negative eigenvalues: R12 D18 R8 R3 D58 1 0.36930 0.31107 -0.25151 -0.21286 0.20650 D14 A6 D20 R18 A7 1 0.20108 -0.18488 0.17594 -0.16989 -0.16558 RFO step: Lambda0=2.006807567D-03 Lambda=-6.23268354D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.02783771 RMS(Int)= 0.00046164 Iteration 2 RMS(Cart)= 0.00045164 RMS(Int)= 0.00024610 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00024610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03277 -0.00110 0.00000 -0.00002 -0.00002 2.03275 R2 2.58616 -0.02913 0.00000 -0.00891 -0.00858 2.57757 R3 2.61151 0.00072 0.00000 -0.00922 -0.00911 2.60240 R4 4.35585 0.02871 0.00000 0.10524 0.10531 4.46116 R5 4.34254 0.01841 0.00000 0.08251 0.08237 4.42491 R6 2.02669 -0.00017 0.00000 0.00030 0.00030 2.02699 R7 2.02760 -0.00071 0.00000 -0.00077 -0.00077 2.02683 R8 4.51097 0.01716 0.00000 0.01966 0.02003 4.53100 R9 2.02892 -0.00332 0.00000 0.00019 -0.00011 2.02881 R10 2.00106 -0.00874 0.00000 -0.00658 -0.00656 1.99450 R11 4.06865 0.02781 0.00000 0.11591 0.11578 4.18443 R12 3.99639 -0.01233 0.00000 -0.03097 -0.03095 3.96543 R13 4.28544 0.01852 0.00000 0.07260 0.07251 4.35795 R14 4.90140 0.03352 0.00000 0.15680 0.15635 5.05775 R15 3.62349 0.00963 0.00000 0.06422 0.06474 3.68823 R16 2.03150 -0.00082 0.00000 -0.00024 -0.00024 2.03126 R17 2.58459 -0.01947 0.00000 -0.00548 -0.00560 2.57899 R18 2.61260 -0.00325 0.00000 -0.01434 -0.01383 2.59877 R19 2.01453 -0.00574 0.00000 -0.00290 -0.00326 2.01127 R20 2.02768 -0.00168 0.00000 -0.00162 -0.00209 2.02558 R21 2.02754 -0.00042 0.00000 -0.00048 -0.00048 2.02706 R22 2.02623 0.00020 0.00000 0.00028 0.00028 2.02650 A1 2.06542 0.00117 0.00000 0.00188 0.00169 2.06711 A2 2.06495 0.00068 0.00000 0.00393 0.00372 2.06867 A3 1.77897 0.00091 0.00000 0.00879 0.00877 1.78775 A4 1.31431 0.00370 0.00000 0.01872 0.01865 1.33296 A5 2.14922 -0.00218 0.00000 -0.00873 -0.00892 2.14030 A6 1.31424 -0.00633 0.00000 -0.06083 -0.06077 1.25347 A7 1.47504 -0.00563 0.00000 -0.05756 -0.05764 1.41740 A8 1.55335 0.00154 0.00000 0.01943 0.01917 1.57252 A9 1.83707 -0.00079 0.00000 0.01197 0.01184 1.84891 A10 2.11567 -0.00104 0.00000 0.00013 0.00028 2.11595 A11 2.11819 0.00091 0.00000 0.00043 0.00025 2.11844 A12 1.68216 0.01272 0.00000 0.06553 0.06609 1.74825 A13 2.04841 0.00000 0.00000 -0.00159 -0.00185 2.04655 A14 1.68060 -0.00685 0.00000 -0.03335 -0.03364 1.64695 A15 1.38430 -0.00335 0.00000 -0.01275 -0.01292 1.37138 A16 2.10637 -0.00120 0.00000 -0.00261 -0.00300 2.10337 A17 2.12798 -0.00079 0.00000 0.00222 0.00236 2.13034 A18 1.57592 -0.00651 0.00000 -0.01940 -0.01914 1.55678 A19 1.86274 -0.00750 0.00000 -0.02506 -0.02536 1.83737 A20 2.04500 0.00210 0.00000 0.00054 0.00078 2.04577 A21 1.77840 -0.00228 0.00000 -0.01589 -0.01633 1.76206 A22 1.76914 0.00034 0.00000 0.00629 0.00624 1.77538 A23 1.67380 0.00774 0.00000 0.01581 0.01560 1.68940 A24 0.75618 -0.00700 0.00000 -0.02420 -0.02374 0.73244 A25 1.28348 0.00380 0.00000 0.01678 0.01668 1.30016 A26 1.86419 0.00608 0.00000 0.01091 0.01080 1.87499 A27 1.49209 -0.01346 0.00000 -0.04711 -0.04726 1.44483 A28 1.89464 -0.00154 0.00000 -0.00392 -0.00367 1.89097 A29 1.91989 0.00348 0.00000 0.00563 0.00569 1.92559 A30 2.06995 0.00070 0.00000 0.00333 0.00323 2.07318 A31 2.05922 0.00033 0.00000 0.00104 0.00093 2.06014 A32 2.15181 -0.00137 0.00000 -0.00608 -0.00622 2.14558 A33 1.47424 -0.00263 0.00000 -0.01584 -0.01564 1.45859 A34 1.95624 0.00173 0.00000 0.03678 0.03654 1.99279 A35 2.13314 -0.00008 0.00000 0.00047 0.00061 2.13375 A36 2.09041 -0.00243 0.00000 -0.00787 -0.00805 2.08236 A37 2.05829 0.00273 0.00000 0.00647 0.00635 2.06464 A38 1.32272 -0.00790 0.00000 -0.04120 -0.04156 1.28116 A39 1.71745 -0.00092 0.00000 -0.00494 -0.00526 1.71219 A40 1.81427 -0.00624 0.00000 -0.01513 -0.01538 1.79889 A41 1.49188 -0.00027 0.00000 -0.00179 -0.00199 1.48989 A42 1.50875 -0.00576 0.00000 -0.01961 -0.01940 1.48935 A43 2.11717 0.00004 0.00000 0.00119 0.00081 2.11798 A44 2.10770 -0.00139 0.00000 -0.00408 -0.00441 2.10329 A45 2.05446 0.00051 0.00000 -0.00084 -0.00105 2.05342 D1 0.04179 0.00299 0.00000 0.02492 0.02515 0.06695 D2 3.13630 -0.00047 0.00000 -0.00168 -0.00156 3.13474 D3 -1.72700 0.00326 0.00000 0.02268 0.02265 -1.70435 D4 3.09079 -0.00121 0.00000 -0.01239 -0.01202 3.07877 D5 -0.09789 -0.00466 0.00000 -0.03898 -0.03874 -0.13662 D6 1.32200 -0.00094 0.00000 -0.01462 -0.01453 1.30747 D7 1.71404 0.00054 0.00000 0.00332 0.00359 1.71763 D8 -1.47464 -0.00292 0.00000 -0.02327 -0.02312 -1.49776 D9 -0.05476 0.00081 0.00000 0.00109 0.00109 -0.05367 D10 1.26423 0.00356 0.00000 0.01131 0.01077 1.27500 D11 -1.92445 0.00010 0.00000 -0.01528 -0.01594 -1.94039 D12 -0.50457 0.00383 0.00000 0.00908 0.00827 -0.49630 D13 -3.13393 -0.00359 0.00000 -0.00763 -0.00748 -3.14141 D14 -0.08908 -0.00208 0.00000 -0.00570 -0.00568 -0.09476 D15 1.73848 0.00321 0.00000 0.02202 0.02198 1.76046 D16 1.13551 0.00614 0.00000 0.03490 0.03517 1.17068 D17 0.10023 0.00058 0.00000 0.02976 0.02984 0.13007 D18 -3.13810 0.00209 0.00000 0.03169 0.03163 -3.10647 D19 -1.31054 0.00738 0.00000 0.05942 0.05929 -1.25125 D20 -1.91351 0.01031 0.00000 0.07229 0.07249 -1.84103 D21 1.35111 -0.00555 0.00000 -0.02874 -0.02861 1.32250 D22 -1.88723 -0.00404 0.00000 -0.02681 -0.02682 -1.91404 D23 -0.05967 0.00125 0.00000 0.00091 0.00085 -0.05882 D24 -0.66264 0.00418 0.00000 0.01379 0.01404 -0.64860 D25 1.73079 -0.00759 0.00000 -0.03599 -0.03581 1.69498 D26 -1.50754 -0.00608 0.00000 -0.03406 -0.03401 -1.54156 D27 0.32001 -0.00078 0.00000 -0.00633 -0.00635 0.31366 D28 -0.28295 0.00215 0.00000 0.00654 0.00684 -0.27611 D29 -1.97830 -0.00174 0.00000 -0.00777 -0.00777 -1.98608 D30 2.16510 -0.00079 0.00000 -0.00695 -0.00699 2.15811 D31 2.27159 -0.00212 0.00000 -0.00167 -0.00183 2.26976 D32 0.13181 -0.00117 0.00000 -0.00085 -0.00105 0.13076 D33 0.09445 -0.00060 0.00000 0.00161 0.00167 0.09613 D34 -2.04533 0.00035 0.00000 0.00243 0.00245 -2.04287 D35 0.11835 -0.00059 0.00000 0.00003 -0.00012 0.11823 D36 -2.01936 -0.00070 0.00000 -0.00657 -0.00607 -2.02543 D37 2.22649 -0.00167 0.00000 -0.00979 -0.00989 2.21660 D38 2.20907 0.00249 0.00000 0.01099 0.01114 2.22021 D39 0.10119 -0.00061 0.00000 0.00132 0.00140 0.10259 D40 -0.91693 -0.00279 0.00000 -0.00979 -0.00966 -0.92659 D41 -3.03581 -0.00096 0.00000 -0.00208 -0.00175 -3.03756 D42 -3.14111 0.00355 0.00000 0.01422 0.01390 -3.12721 D43 1.02319 0.00538 0.00000 0.02192 0.02181 1.04501 D44 -3.02242 0.00136 0.00000 0.01440 0.01485 -3.00758 D45 -0.06089 0.00074 0.00000 0.00080 0.00074 -0.06015 D46 1.90560 0.00110 0.00000 0.03455 0.03439 1.93999 D47 -1.29284 0.00578 0.00000 0.01514 0.01502 -1.27782 D48 -0.52006 0.00310 0.00000 0.00868 0.00859 -0.51147 D49 1.44643 0.00346 0.00000 0.04244 0.04224 1.48867 D50 -1.75201 0.00815 0.00000 0.02303 0.02287 -1.72914 D51 0.27710 -0.00283 0.00000 -0.01441 -0.01408 0.26302 D52 2.24358 -0.00247 0.00000 0.01934 0.01957 2.26315 D53 -0.95486 0.00222 0.00000 -0.00007 0.00020 -0.95465 D54 -1.91753 -0.00449 0.00000 -0.01692 -0.01696 -1.93449 D55 0.04895 -0.00413 0.00000 0.01684 0.01669 0.06564 D56 3.13370 0.00056 0.00000 -0.00257 -0.00268 3.13102 D57 1.15102 -0.01005 0.00000 -0.04502 -0.04522 1.10580 D58 3.11750 -0.00969 0.00000 -0.01127 -0.01157 3.10593 D59 -0.08093 -0.00501 0.00000 -0.03068 -0.03094 -0.11187 D60 1.97237 0.00566 0.00000 0.02152 0.02204 1.99441 D61 -1.26566 -0.00471 0.00000 -0.02496 -0.02460 -1.29027 D62 -3.11237 0.00191 0.00000 0.01251 0.01241 -3.09996 D63 -0.06722 -0.00846 0.00000 -0.03396 -0.03423 -0.10144 D64 0.10184 0.00743 0.00000 0.04036 0.04038 0.14222 D65 -3.13619 -0.00294 0.00000 -0.00612 -0.00626 3.14073 D66 -0.07526 0.00178 0.00000 0.00149 0.00166 -0.07360 D67 -1.77917 0.00399 0.00000 -0.00383 -0.00387 -1.78303 D68 1.41827 -0.00045 0.00000 0.01568 0.01576 1.43403 Item Value Threshold Converged? Maximum Force 0.033517 0.000450 NO RMS Force 0.007412 0.000300 NO Maximum Displacement 0.095629 0.001800 NO RMS Displacement 0.028088 0.001200 NO Predicted change in Energy=-2.385815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080891 0.481898 -0.046579 2 1 0 0.072799 1.557318 -0.068916 3 6 0 -1.104739 -0.173396 0.112623 4 1 0 -2.034254 0.360396 0.152885 5 1 0 -1.152073 -1.244662 0.135324 6 6 0 1.295746 -0.166437 -0.029841 7 1 0 1.341064 -1.238848 -0.007637 8 1 0 2.209544 0.353460 -0.122812 9 6 0 1.065903 -0.474875 2.150800 10 1 0 1.216575 -1.535547 2.238402 11 6 0 -0.202310 0.019207 2.250989 12 1 0 -1.038171 -0.601919 2.470780 13 1 0 -0.361100 1.076521 2.174675 14 6 0 2.149692 0.307461 1.827457 15 1 0 2.068050 1.375101 1.763372 16 1 0 3.130166 -0.121642 1.760116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.363993 2.101173 0.000000 4 H 2.128001 2.433412 1.072638 0.000000 5 H 2.129390 3.064820 1.072552 1.831602 0.000000 6 C 1.377132 2.113873 2.404719 3.376366 2.679863 7 H 2.133195 3.070961 2.670506 3.738465 2.497238 8 H 2.133886 2.453133 3.364146 4.252750 3.731098 9 C 2.591166 3.169102 2.992782 3.781576 3.094210 10 H 3.252845 4.024643 3.429707 4.302542 3.180887 11 C 2.360743 2.797040 2.328967 2.806149 2.641108 12 H 2.960415 3.513775 2.397701 2.700161 2.424963 13 H 2.341559 2.335195 2.523361 2.720279 3.189433 14 C 2.796851 3.077638 3.709879 4.506928 4.021697 15 H 2.832408 2.715052 3.897359 4.522411 4.459024 16 H 3.595343 3.938498 4.544375 5.430174 4.715792 6 7 8 9 10 6 C 0.000000 7 H 1.073598 0.000000 8 H 1.055444 1.817407 0.000000 9 C 2.214307 2.306127 2.676446 0.000000 10 H 2.650595 2.268969 3.182713 1.074896 0.000000 11 C 2.735109 3.010996 3.400544 1.364742 2.104911 12 H 3.448176 3.494137 4.264636 2.132055 2.451437 13 H 3.024892 3.608432 3.522708 2.108018 3.052216 14 C 2.098418 2.532296 1.951729 1.375208 2.106243 15 H 2.487651 3.240018 2.149758 2.139348 3.069615 16 H 2.563406 2.752089 2.149113 2.130396 2.426874 11 12 13 14 15 11 C 0.000000 12 H 1.064316 0.000000 13 H 1.071892 1.833920 0.000000 14 C 2.407153 3.376879 2.648790 0.000000 15 H 2.689007 3.749353 2.481751 1.072673 0.000000 16 H 3.371379 4.255672 3.714350 1.072378 1.835305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951927 -0.770634 -0.378294 2 1 0 -0.971913 -0.934952 -1.441165 3 6 0 -1.896546 0.046019 0.170567 4 1 0 -2.681268 0.468503 -0.426318 5 1 0 -1.924327 0.237624 1.225499 6 6 0 0.108407 -1.270246 0.344597 7 1 0 0.160521 -1.124965 1.407043 8 1 0 0.851343 -1.876257 -0.096717 9 6 0 1.004239 0.754588 0.370875 10 1 0 1.180280 0.901884 1.420977 11 6 0 -0.043327 1.402278 -0.217023 12 1 0 -0.655048 2.092216 0.314531 13 1 0 -0.220722 1.269150 -1.265718 14 6 0 1.778195 -0.169658 -0.290910 15 1 0 1.673653 -0.332093 -1.346047 16 1 0 2.593238 -0.655193 0.209046 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7229260 3.4369282 2.5383523 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.6735238346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.524615340 A.U. after 13 cycles Convg = 0.3494D-08 -V/T = 1.9998 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 -0.014430302 0.001588228 -0.058997975 2 1 -0.000222857 -0.000833624 -0.001665295 3 6 0.026318234 0.011637634 0.010413745 4 1 -0.000283835 -0.000770693 -0.000146093 5 1 -0.000170630 0.000368179 -0.003700943 6 6 0.030064776 0.013432814 -0.014193669 7 1 0.002314460 0.002862273 -0.007178038 8 1 0.009658405 0.004015100 -0.041991579 9 6 -0.038116212 -0.009132987 0.081964189 10 1 0.001098697 0.000723301 0.002066397 11 6 0.003285175 -0.012336622 0.029019205 12 1 -0.002781765 -0.000632186 0.013211375 13 1 -0.003639530 -0.001453191 0.011964125 14 6 -0.015772622 -0.011793330 -0.030933711 15 1 0.001370388 0.000302515 0.007722452 16 1 0.001307617 0.002022590 0.002445815 ------------------------------------------------------------------- Cartesian Forces: Max 0.081964189 RMS 0.019840241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030561022 RMS 0.006108900 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 --- -0.08301 0.00251 0.00404 0.00545 0.00846 Eigenvalues --- 0.01053 0.01117 0.01422 0.01569 0.01808 Eigenvalues --- 0.01927 0.02032 0.02307 0.02436 0.02870 Eigenvalues --- 0.03672 0.04848 0.05399 0.06232 0.06805 Eigenvalues --- 0.07352 0.07587 0.08080 0.08781 0.09134 Eigenvalues --- 0.10243 0.10764 0.13819 0.22363 0.29686 Eigenvalues --- 0.30518 0.31500 0.34598 0.37373 0.39019 Eigenvalues --- 0.39353 0.39801 0.39908 0.40373 0.40492 Eigenvalues --- 0.43630 0.51368 Eigenvectors required to have negative eigenvalues: R12 D18 R8 R14 D14 1 0.39719 0.30937 -0.25463 -0.21684 0.21295 D58 R3 D26 D22 R18 1 0.20954 -0.20782 0.17232 0.17164 -0.17111 RFO step: Lambda0=4.072419827D-03 Lambda=-5.19115385D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.02808715 RMS(Int)= 0.00052155 Iteration 2 RMS(Cart)= 0.00051886 RMS(Int)= 0.00026299 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00026299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 -0.00080 0.00000 -0.00019 -0.00019 2.03255 R2 2.57757 -0.01977 0.00000 0.00252 0.00295 2.58053 R3 2.60240 0.00437 0.00000 -0.01266 -0.01243 2.58998 R4 4.46116 0.02335 0.00000 0.09964 0.09991 4.56106 R5 4.42491 0.01590 0.00000 0.08660 0.08651 4.51142 R6 2.02699 -0.00014 0.00000 0.00024 0.00024 2.02723 R7 2.02683 -0.00044 0.00000 -0.00068 -0.00068 2.02615 R8 4.53100 0.01408 0.00000 0.00215 0.00239 4.53339 R9 2.02881 -0.00238 0.00000 0.00060 0.00043 2.02923 R10 1.99450 -0.00535 0.00000 -0.00169 -0.00176 1.99274 R11 4.18443 0.02295 0.00000 0.11519 0.11497 4.29940 R12 3.96543 -0.01061 0.00000 0.00221 0.00243 3.96786 R13 4.35795 0.01541 0.00000 0.07443 0.07426 4.43220 R14 5.05775 0.03056 0.00000 0.14169 0.14144 5.19919 R15 3.68823 0.00845 0.00000 0.07865 0.07899 3.76722 R16 2.03126 -0.00039 0.00000 0.00013 0.00013 2.03139 R17 2.57899 -0.01277 0.00000 0.00715 0.00690 2.58589 R18 2.59877 0.00107 0.00000 -0.01480 -0.01462 2.58414 R19 2.01127 -0.00319 0.00000 -0.00108 -0.00153 2.00974 R20 2.02558 -0.00071 0.00000 -0.00173 -0.00230 2.02328 R21 2.02706 -0.00026 0.00000 -0.00024 -0.00024 2.02682 R22 2.02650 0.00023 0.00000 0.00051 0.00051 2.02701 A1 2.06711 0.00101 0.00000 0.00111 0.00076 2.06788 A2 2.06867 0.00035 0.00000 0.00654 0.00620 2.07487 A3 1.78775 0.00119 0.00000 0.00997 0.00994 1.79769 A4 1.33296 0.00332 0.00000 0.01943 0.01936 1.35232 A5 2.14030 -0.00181 0.00000 -0.01263 -0.01281 2.12749 A6 1.25347 -0.00600 0.00000 -0.07131 -0.07123 1.18224 A7 1.41740 -0.00557 0.00000 -0.06758 -0.06755 1.34985 A8 1.57252 0.00117 0.00000 0.02066 0.02031 1.59283 A9 1.84891 -0.00049 0.00000 0.01463 0.01427 1.86318 A10 2.11595 -0.00066 0.00000 0.00059 0.00074 2.11669 A11 2.11844 0.00064 0.00000 -0.00127 -0.00161 2.11684 A12 1.74825 0.01077 0.00000 0.07524 0.07604 1.82428 A13 2.04655 -0.00019 0.00000 -0.00145 -0.00178 2.04477 A14 1.64695 -0.00561 0.00000 -0.03641 -0.03686 1.61010 A15 1.37138 -0.00264 0.00000 -0.01255 -0.01273 1.35865 A16 2.10337 -0.00160 0.00000 -0.00085 -0.00127 2.10210 A17 2.13034 0.00008 0.00000 0.00384 0.00404 2.13438 A18 1.55678 -0.00524 0.00000 -0.01685 -0.01665 1.54013 A19 1.83737 -0.00542 0.00000 -0.02418 -0.02424 1.81313 A20 2.04577 0.00147 0.00000 -0.00217 -0.00201 2.04376 A21 1.76206 -0.00191 0.00000 -0.01883 -0.01915 1.74292 A22 1.77538 0.00052 0.00000 0.00748 0.00751 1.78289 A23 1.68940 0.00611 0.00000 0.01051 0.01039 1.69979 A24 0.73244 -0.00557 0.00000 -0.02123 -0.02085 0.71160 A25 1.30016 0.00323 0.00000 0.01759 0.01752 1.31768 A26 1.87499 0.00484 0.00000 0.00581 0.00576 1.88075 A27 1.44483 -0.01176 0.00000 -0.03624 -0.03637 1.40845 A28 1.89097 -0.00112 0.00000 -0.00112 -0.00092 1.89005 A29 1.92559 0.00291 0.00000 0.00412 0.00416 1.92974 A30 2.07318 0.00055 0.00000 -0.00006 -0.00009 2.07310 A31 2.06014 -0.00028 0.00000 0.00100 0.00095 2.06109 A32 2.14558 -0.00071 0.00000 -0.00251 -0.00260 2.14298 A33 1.45859 -0.00189 0.00000 -0.01473 -0.01447 1.44412 A34 1.99279 0.00196 0.00000 0.04419 0.04392 2.03671 A35 2.13375 -0.00025 0.00000 -0.00145 -0.00139 2.13236 A36 2.08236 -0.00125 0.00000 -0.00679 -0.00709 2.07527 A37 2.06464 0.00166 0.00000 0.00602 0.00575 2.07039 A38 1.28116 -0.00653 0.00000 -0.04803 -0.04861 1.23256 A39 1.71219 -0.00067 0.00000 -0.00674 -0.00698 1.70521 A40 1.79889 -0.00459 0.00000 -0.01173 -0.01191 1.78699 A41 1.48989 -0.00021 0.00000 -0.00207 -0.00223 1.48766 A42 1.48935 -0.00455 0.00000 -0.01471 -0.01456 1.47479 A43 2.11798 -0.00055 0.00000 0.00011 -0.00010 2.11787 A44 2.10329 -0.00059 0.00000 -0.00106 -0.00127 2.10202 A45 2.05342 0.00004 0.00000 -0.00339 -0.00354 2.04988 D1 0.06695 0.00271 0.00000 0.03105 0.03131 0.09826 D2 3.13474 -0.00069 0.00000 -0.00406 -0.00396 3.13078 D3 -1.70435 0.00264 0.00000 0.02558 0.02549 -1.67886 D4 3.07877 -0.00129 0.00000 -0.01375 -0.01317 3.06560 D5 -0.13662 -0.00470 0.00000 -0.04886 -0.04843 -0.18506 D6 1.30747 -0.00136 0.00000 -0.01921 -0.01899 1.28848 D7 1.71763 0.00071 0.00000 0.00556 0.00590 1.72353 D8 -1.49776 -0.00269 0.00000 -0.02955 -0.02937 -1.52714 D9 -0.05367 0.00064 0.00000 0.00009 0.00008 -0.05359 D10 1.27500 0.00275 0.00000 0.01078 0.01011 1.28511 D11 -1.94039 -0.00066 0.00000 -0.02433 -0.02516 -1.96555 D12 -0.49630 0.00267 0.00000 0.00531 0.00429 -0.49201 D13 -3.14141 -0.00228 0.00000 -0.00460 -0.00443 3.13734 D14 -0.09476 -0.00274 0.00000 0.00573 0.00578 -0.08898 D15 1.76046 0.00323 0.00000 0.02246 0.02254 1.78300 D16 1.17068 0.00513 0.00000 0.03829 0.03839 1.20908 D17 0.13007 0.00168 0.00000 0.04062 0.04061 0.17068 D18 -3.10647 0.00122 0.00000 0.05095 0.05082 -3.05565 D19 -1.25125 0.00719 0.00000 0.06769 0.06758 -1.18367 D20 -1.84103 0.00909 0.00000 0.08351 0.08344 -1.75759 D21 1.32250 -0.00435 0.00000 -0.02854 -0.02843 1.29407 D22 -1.91404 -0.00481 0.00000 -0.01821 -0.01822 -1.93226 D23 -0.05882 0.00116 0.00000 -0.00148 -0.00146 -0.06028 D24 -0.64860 0.00306 0.00000 0.01435 0.01440 -0.63420 D25 1.69498 -0.00595 0.00000 -0.03606 -0.03584 1.65914 D26 -1.54156 -0.00641 0.00000 -0.02573 -0.02563 -1.56719 D27 0.31366 -0.00044 0.00000 -0.00900 -0.00887 0.30480 D28 -0.27611 0.00146 0.00000 0.00683 0.00699 -0.26912 D29 -1.98608 -0.00169 0.00000 -0.00830 -0.00827 -1.99435 D30 2.15811 -0.00083 0.00000 -0.00667 -0.00673 2.15138 D31 2.26976 -0.00194 0.00000 -0.00089 -0.00100 2.26876 D32 0.13076 -0.00109 0.00000 0.00074 0.00054 0.13131 D33 0.09613 -0.00088 0.00000 0.00494 0.00497 0.10109 D34 -2.04287 -0.00003 0.00000 0.00657 0.00651 -2.03636 D35 0.11823 -0.00061 0.00000 0.00143 0.00132 0.11955 D36 -2.02543 -0.00067 0.00000 -0.00516 -0.00451 -2.02993 D37 2.21660 -0.00158 0.00000 -0.01074 -0.01077 2.20583 D38 2.22021 0.00174 0.00000 0.00996 0.01008 2.23029 D39 0.10259 -0.00090 0.00000 0.00472 0.00473 0.10733 D40 -0.92659 -0.00237 0.00000 -0.00976 -0.00950 -0.93609 D41 -3.03756 -0.00077 0.00000 -0.00015 0.00020 -3.03737 D42 -3.12721 0.00272 0.00000 0.01082 0.01051 -3.11670 D43 1.04501 0.00431 0.00000 0.02044 0.02021 1.06522 D44 -3.00758 0.00118 0.00000 0.01359 0.01388 -2.99370 D45 -0.06015 0.00073 0.00000 -0.00121 -0.00118 -0.06133 D46 1.93999 0.00181 0.00000 0.04185 0.04175 1.98174 D47 -1.27782 0.00447 0.00000 0.00739 0.00735 -1.27047 D48 -0.51147 0.00257 0.00000 0.00698 0.00693 -0.50454 D49 1.48867 0.00365 0.00000 0.05004 0.04986 1.53853 D50 -1.72914 0.00630 0.00000 0.01558 0.01546 -1.71368 D51 0.26302 -0.00217 0.00000 -0.01421 -0.01388 0.24914 D52 2.26315 -0.00109 0.00000 0.02885 0.02905 2.29221 D53 -0.95465 0.00157 0.00000 -0.00561 -0.00535 -0.96000 D54 -1.93449 -0.00379 0.00000 -0.01645 -0.01644 -1.95093 D55 0.06564 -0.00271 0.00000 0.02660 0.02649 0.09214 D56 3.13102 -0.00006 0.00000 -0.00785 -0.00791 3.12311 D57 1.10580 -0.00906 0.00000 -0.03498 -0.03514 1.07066 D58 3.10593 -0.00798 0.00000 0.00808 0.00779 3.11372 D59 -0.11187 -0.00532 0.00000 -0.02638 -0.02661 -0.13848 D60 1.99441 0.00529 0.00000 0.01498 0.01527 2.00967 D61 -1.29027 -0.00389 0.00000 -0.02161 -0.02143 -1.31170 D62 -3.09996 0.00188 0.00000 0.01285 0.01277 -3.08719 D63 -0.10144 -0.00731 0.00000 -0.02374 -0.02393 -0.12537 D64 0.14222 0.00706 0.00000 0.03130 0.03140 0.17363 D65 3.14073 -0.00213 0.00000 -0.00529 -0.00529 3.13544 D66 -0.07360 0.00141 0.00000 0.00022 0.00042 -0.07318 D67 -1.78303 0.00263 0.00000 -0.01076 -0.01078 -1.79382 D68 1.43403 0.00012 0.00000 0.02389 0.02406 1.45809 Item Value Threshold Converged? Maximum Force 0.030561 0.000450 NO RMS Force 0.006109 0.000300 NO Maximum Displacement 0.100736 0.001800 NO RMS Displacement 0.028327 0.001200 NO Predicted change in Energy=-1.909088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107193 0.493504 -0.080767 2 1 0 0.094313 1.568609 -0.110084 3 6 0 -1.066704 -0.165808 0.147306 4 1 0 -1.999194 0.361274 0.206192 5 1 0 -1.107301 -1.236849 0.175947 6 6 0 1.315095 -0.154039 -0.071482 7 1 0 1.357219 -1.226530 -0.038507 8 1 0 2.230527 0.359809 -0.171173 9 6 0 1.042830 -0.482216 2.163347 10 1 0 1.196324 -1.542055 2.256783 11 6 0 -0.230287 0.010105 2.259735 12 1 0 -1.059723 -0.608699 2.505023 13 1 0 -0.383520 1.067053 2.184104 14 6 0 2.113261 0.295466 1.817862 15 1 0 2.031065 1.363200 1.758290 16 1 0 3.096683 -0.128788 1.759061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075582 0.000000 3 C 1.365556 2.102953 0.000000 4 H 2.129952 2.437305 1.072763 0.000000 5 H 2.129559 3.065336 1.072193 1.830406 0.000000 6 C 1.370557 2.111709 2.391855 3.365585 2.664902 7 H 2.126703 3.068038 2.652369 3.721089 2.473854 8 H 2.129459 2.455267 3.354017 4.246521 3.716302 9 C 2.619827 3.205317 2.935076 3.714276 3.023622 10 H 3.285399 4.061123 3.386036 4.247225 3.119249 11 C 2.413611 2.854880 2.278792 2.733018 2.581902 12 H 3.043494 3.593223 2.398964 2.666098 2.412764 13 H 2.387341 2.396493 2.476940 2.649653 3.140782 14 C 2.769173 3.068227 3.621562 4.417476 3.926308 15 H 2.799962 2.698893 3.811733 4.433492 4.371889 16 H 3.565006 3.922892 4.464629 5.349722 4.626827 6 7 8 9 10 6 C 0.000000 7 H 1.073824 0.000000 8 H 1.054511 1.815692 0.000000 9 C 2.275146 2.345421 2.751293 0.000000 10 H 2.713211 2.322455 3.252942 1.074964 0.000000 11 C 2.801736 3.054727 3.476666 1.368393 2.108181 12 H 3.533391 3.562705 4.350376 2.133886 2.454082 13 H 3.076366 3.637402 3.588978 2.105978 3.051005 14 C 2.099701 2.516779 1.993527 1.367469 2.099979 15 H 2.482478 3.223236 2.183897 2.132192 3.063625 16 H 2.554522 2.731670 2.171349 2.122892 2.420004 11 12 13 14 15 11 C 0.000000 12 H 1.063508 0.000000 13 H 1.070672 1.835316 0.000000 14 C 2.401854 3.370094 2.638825 0.000000 15 H 2.682542 3.741520 2.469665 1.072549 0.000000 16 H 3.367298 4.249998 3.704391 1.072646 1.833459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953843 -0.807198 -0.370427 2 1 0 -0.992042 -0.981596 -1.431088 3 6 0 -1.842312 0.073467 0.177109 4 1 0 -2.622044 0.516473 -0.411606 5 1 0 -1.850587 0.273612 1.230423 6 6 0 0.099177 -1.313263 0.346144 7 1 0 0.164404 -1.150845 1.405608 8 1 0 0.831671 -1.933394 -0.090757 9 6 0 1.001688 0.775165 0.361365 10 1 0 1.193410 0.931207 1.407521 11 6 0 -0.052174 1.426580 -0.219610 12 1 0 -0.635524 2.142686 0.307593 13 1 0 -0.234609 1.285993 -1.265216 14 6 0 1.740100 -0.170618 -0.294543 15 1 0 1.626905 -0.334837 -1.348384 16 1 0 2.562597 -0.654095 0.195678 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4886346 3.5584228 2.5504167 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.6659341313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.543602533 A.U. after 13 cycles Convg = 0.8288D-08 -V/T = 1.9999 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 -0.011544592 0.002294554 -0.052887178 2 1 -0.000121007 -0.000654497 -0.002110219 3 6 0.021446104 0.009604224 0.015264288 4 1 -0.000408075 -0.000938660 -0.000594004 5 1 -0.000655793 0.000106381 -0.005009014 6 6 0.025337642 0.011466533 -0.006857294 7 1 0.002195545 0.002506992 -0.007334594 8 1 0.010160776 0.004144232 -0.038322359 9 6 -0.032525188 -0.010255104 0.072820239 10 1 0.000770023 0.000414973 0.001953124 11 6 0.000646187 -0.010587943 0.013286952 12 1 -0.003173748 -0.000571360 0.013856589 13 1 -0.004030466 -0.000295131 0.012760470 14 6 -0.010806454 -0.009604672 -0.025439130 15 1 0.001513757 0.000273708 0.006763829 16 1 0.001195291 0.002095769 0.001848302 ------------------------------------------------------------------- Cartesian Forces: Max 0.072820239 RMS 0.017249157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026970507 RMS 0.005069453 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 --- -0.07866 0.00283 0.00401 0.00544 0.00785 Eigenvalues --- 0.01058 0.01116 0.01420 0.01571 0.01818 Eigenvalues --- 0.01922 0.02010 0.02297 0.02461 0.02861 Eigenvalues --- 0.03633 0.04667 0.05375 0.06180 0.06764 Eigenvalues --- 0.07309 0.07543 0.08032 0.08730 0.09071 Eigenvalues --- 0.10076 0.10734 0.13753 0.22331 0.29607 Eigenvalues --- 0.30468 0.31435 0.34283 0.37186 0.39017 Eigenvalues --- 0.39328 0.39798 0.39906 0.40372 0.40488 Eigenvalues --- 0.43528 0.51294 Eigenvectors required to have negative eigenvalues: R12 D18 R8 R14 D14 1 0.41395 0.30522 -0.25725 -0.25124 0.22042 D58 R3 D26 D22 R18 1 0.20909 -0.20209 0.18682 0.18452 -0.17124 RFO step: Lambda0=4.111408689D-03 Lambda=-4.39539894D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.02781900 RMS(Int)= 0.00057677 Iteration 2 RMS(Cart)= 0.00055433 RMS(Int)= 0.00028772 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00028772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03255 -0.00060 0.00000 -0.00053 -0.00053 2.03202 R2 2.58053 -0.01330 0.00000 0.00799 0.00850 2.58902 R3 2.58998 0.00571 0.00000 -0.01054 -0.01023 2.57975 R4 4.56106 0.01851 0.00000 0.08733 0.08762 4.64868 R5 4.51142 0.01372 0.00000 0.08901 0.08887 4.60029 R6 2.02723 -0.00014 0.00000 0.00014 0.00014 2.02736 R7 2.02615 -0.00022 0.00000 -0.00043 -0.00043 2.02572 R8 4.53339 0.01069 0.00000 -0.01038 -0.01010 4.52329 R9 2.02923 -0.00186 0.00000 0.00007 -0.00005 2.02918 R10 1.99274 -0.00319 0.00000 0.00066 0.00058 1.99332 R11 4.29940 0.01898 0.00000 0.11129 0.11110 4.41050 R12 3.96786 -0.00798 0.00000 0.02159 0.02186 3.98972 R13 4.43220 0.01281 0.00000 0.07468 0.07445 4.50665 R14 5.19919 0.02697 0.00000 0.13605 0.13591 5.33510 R15 3.76722 0.00800 0.00000 0.09092 0.09111 3.85833 R16 2.03139 -0.00013 0.00000 0.00045 0.00045 2.03184 R17 2.58589 -0.00844 0.00000 0.01148 0.01115 2.59704 R18 2.58414 0.00358 0.00000 -0.01077 -0.01074 2.57341 R19 2.00974 -0.00139 0.00000 0.00093 0.00042 2.01016 R20 2.02328 0.00011 0.00000 -0.00107 -0.00165 2.02163 R21 2.02682 -0.00022 0.00000 -0.00027 -0.00027 2.02655 R22 2.02701 0.00017 0.00000 0.00040 0.00040 2.02740 A1 2.06788 0.00092 0.00000 0.00146 0.00103 2.06891 A2 2.07487 0.00028 0.00000 0.00770 0.00729 2.08216 A3 1.79769 0.00137 0.00000 0.01104 0.01104 1.80873 A4 1.35232 0.00291 0.00000 0.01938 0.01936 1.37168 A5 2.12749 -0.00179 0.00000 -0.01627 -0.01641 2.11108 A6 1.18224 -0.00591 0.00000 -0.07504 -0.07500 1.10723 A7 1.34985 -0.00553 0.00000 -0.07015 -0.07006 1.27979 A8 1.59283 0.00093 0.00000 0.01967 0.01929 1.61212 A9 1.86318 -0.00019 0.00000 0.01470 0.01417 1.87735 A10 2.11669 -0.00047 0.00000 0.00039 0.00043 2.11713 A11 2.11684 0.00039 0.00000 -0.00326 -0.00393 2.11291 A12 1.82428 0.00958 0.00000 0.07979 0.08070 1.90499 A13 2.04477 -0.00027 0.00000 -0.00145 -0.00181 2.04295 A14 1.61010 -0.00467 0.00000 -0.03550 -0.03603 1.57406 A15 1.35865 -0.00196 0.00000 -0.00676 -0.00691 1.35174 A16 2.10210 -0.00167 0.00000 -0.00146 -0.00180 2.10030 A17 2.13438 0.00064 0.00000 0.00591 0.00613 2.14051 A18 1.54013 -0.00418 0.00000 -0.01519 -0.01498 1.52515 A19 1.81313 -0.00387 0.00000 -0.02107 -0.02101 1.79213 A20 2.04376 0.00092 0.00000 -0.00385 -0.00376 2.04001 A21 1.74292 -0.00166 0.00000 -0.01932 -0.01957 1.72335 A22 1.78289 0.00066 0.00000 0.00889 0.00893 1.79182 A23 1.69979 0.00457 0.00000 0.00505 0.00494 1.70473 A24 0.71160 -0.00448 0.00000 -0.01989 -0.01956 0.69204 A25 1.31768 0.00282 0.00000 0.01862 0.01854 1.33622 A26 1.88075 0.00359 0.00000 0.00047 0.00043 1.88118 A27 1.40845 -0.00980 0.00000 -0.03004 -0.03011 1.37835 A28 1.89005 -0.00075 0.00000 0.00107 0.00124 1.89129 A29 1.92974 0.00221 0.00000 0.00073 0.00070 1.93044 A30 2.07310 0.00031 0.00000 -0.00224 -0.00220 2.07090 A31 2.06109 -0.00056 0.00000 0.00029 0.00028 2.06138 A32 2.14298 -0.00022 0.00000 0.00042 0.00027 2.14325 A33 1.44412 -0.00118 0.00000 -0.01010 -0.00983 1.43430 A34 2.03671 0.00231 0.00000 0.04868 0.04845 2.08516 A35 2.13236 -0.00053 0.00000 -0.00509 -0.00521 2.12715 A36 2.07527 -0.00040 0.00000 -0.00373 -0.00423 2.07104 A37 2.07039 0.00097 0.00000 0.00392 0.00337 2.07376 A38 1.23256 -0.00582 0.00000 -0.05328 -0.05396 1.17860 A39 1.70521 -0.00052 0.00000 -0.00806 -0.00824 1.69697 A40 1.78699 -0.00336 0.00000 -0.01062 -0.01073 1.77626 A41 1.48766 -0.00012 0.00000 -0.00295 -0.00306 1.48460 A42 1.47479 -0.00347 0.00000 -0.01193 -0.01180 1.46299 A43 2.11787 -0.00085 0.00000 -0.00075 -0.00085 2.11702 A44 2.10202 -0.00005 0.00000 0.00115 0.00106 2.10308 A45 2.04988 -0.00024 0.00000 -0.00443 -0.00454 2.04533 D1 0.09826 0.00279 0.00000 0.03656 0.03686 0.13512 D2 3.13078 -0.00108 0.00000 -0.01165 -0.01150 3.11928 D3 -1.67886 0.00228 0.00000 0.02636 0.02631 -1.65255 D4 3.06560 -0.00110 0.00000 -0.01005 -0.00935 3.05625 D5 -0.18506 -0.00497 0.00000 -0.05826 -0.05771 -0.24277 D6 1.28848 -0.00162 0.00000 -0.02024 -0.01990 1.26858 D7 1.72353 0.00101 0.00000 0.01015 0.01047 1.73400 D8 -1.52714 -0.00286 0.00000 -0.03806 -0.03789 -1.56502 D9 -0.05359 0.00049 0.00000 -0.00004 -0.00008 -0.05367 D10 1.28511 0.00220 0.00000 0.01227 0.01154 1.29665 D11 -1.96555 -0.00167 0.00000 -0.03594 -0.03682 -2.00237 D12 -0.49201 0.00168 0.00000 0.00208 0.00099 -0.49102 D13 3.13734 -0.00129 0.00000 -0.00069 -0.00050 3.13685 D14 -0.08898 -0.00270 0.00000 0.00790 0.00795 -0.08103 D15 1.78300 0.00315 0.00000 0.02320 0.02336 1.80635 D16 1.20908 0.00439 0.00000 0.03945 0.03950 1.24858 D17 0.17068 0.00256 0.00000 0.04671 0.04668 0.21736 D18 -3.05565 0.00115 0.00000 0.05530 0.05514 -3.00052 D19 -1.18367 0.00700 0.00000 0.07061 0.07054 -1.11313 D20 -1.75759 0.00824 0.00000 0.08685 0.08668 -1.67091 D21 1.29407 -0.00346 0.00000 -0.02620 -0.02611 1.26796 D22 -1.93226 -0.00488 0.00000 -0.01761 -0.01766 -1.94992 D23 -0.06028 0.00097 0.00000 -0.00230 -0.00226 -0.06254 D24 -0.63420 0.00222 0.00000 0.01394 0.01389 -0.62031 D25 1.65914 -0.00466 0.00000 -0.03302 -0.03277 1.62638 D26 -1.56719 -0.00608 0.00000 -0.02443 -0.02432 -1.59150 D27 0.30480 -0.00023 0.00000 -0.00913 -0.00891 0.29588 D28 -0.26912 0.00102 0.00000 0.00712 0.00723 -0.26189 D29 -1.99435 -0.00162 0.00000 -0.00912 -0.00907 -2.00343 D30 2.15138 -0.00080 0.00000 -0.00639 -0.00651 2.14486 D31 2.26876 -0.00180 0.00000 -0.00249 -0.00250 2.26626 D32 0.13131 -0.00098 0.00000 0.00024 0.00006 0.13136 D33 0.10109 -0.00085 0.00000 0.00613 0.00613 0.10723 D34 -2.03636 -0.00003 0.00000 0.00887 0.00869 -2.02767 D35 0.11955 -0.00058 0.00000 0.00090 0.00083 0.12038 D36 -2.02993 -0.00059 0.00000 -0.00486 -0.00419 -2.03413 D37 2.20583 -0.00148 0.00000 -0.01172 -0.01145 2.19438 D38 2.23029 0.00115 0.00000 0.00756 0.00764 2.23793 D39 0.10733 -0.00089 0.00000 0.00572 0.00570 0.11302 D40 -0.93609 -0.00204 0.00000 -0.01102 -0.01073 -0.94682 D41 -3.03737 -0.00065 0.00000 -0.00058 -0.00030 -3.03766 D42 -3.11670 0.00199 0.00000 0.00686 0.00660 -3.11009 D43 1.06522 0.00337 0.00000 0.01730 0.01704 1.08225 D44 -2.99370 0.00097 0.00000 0.01111 0.01129 -2.98241 D45 -0.06133 0.00062 0.00000 -0.00189 -0.00182 -0.06315 D46 1.98174 0.00252 0.00000 0.04889 0.04878 2.03052 D47 -1.27047 0.00302 0.00000 -0.00309 -0.00312 -1.27359 D48 -0.50454 0.00211 0.00000 0.00660 0.00656 -0.49798 D49 1.53853 0.00402 0.00000 0.05737 0.05716 1.59569 D50 -1.71368 0.00452 0.00000 0.00539 0.00526 -1.70842 D51 0.24914 -0.00180 0.00000 -0.01455 -0.01424 0.23490 D52 2.29221 0.00011 0.00000 0.03623 0.03637 2.32857 D53 -0.96000 0.00061 0.00000 -0.01575 -0.01554 -0.97554 D54 -1.95093 -0.00310 0.00000 -0.01484 -0.01478 -1.96571 D55 0.09214 -0.00120 0.00000 0.03594 0.03583 0.12796 D56 3.12311 -0.00070 0.00000 -0.01605 -0.01608 3.10703 D57 1.07066 -0.00773 0.00000 -0.02999 -0.03010 1.04055 D58 3.11372 -0.00582 0.00000 0.02078 0.02050 3.13423 D59 -0.13848 -0.00532 0.00000 -0.03120 -0.03140 -0.16989 D60 2.00967 0.00445 0.00000 0.00992 0.01007 2.01975 D61 -1.31170 -0.00310 0.00000 -0.01725 -0.01716 -1.32886 D62 -3.08719 0.00175 0.00000 0.01286 0.01280 -3.07439 D63 -0.12537 -0.00580 0.00000 -0.01432 -0.01444 -0.13981 D64 0.17363 0.00629 0.00000 0.02808 0.02820 0.20183 D65 3.13544 -0.00126 0.00000 0.00090 0.00097 3.13641 D66 -0.07318 0.00112 0.00000 0.00035 0.00055 -0.07263 D67 -1.79382 0.00137 0.00000 -0.01785 -0.01777 -1.81159 D68 1.45809 0.00095 0.00000 0.03446 0.03468 1.49277 Item Value Threshold Converged? Maximum Force 0.026971 0.000450 NO RMS Force 0.005069 0.000300 NO Maximum Displacement 0.107218 0.001800 NO RMS Displacement 0.028041 0.001200 NO Predicted change in Energy=-1.609850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130125 0.505822 -0.115792 2 1 0 0.110854 1.580275 -0.153901 3 6 0 -1.028707 -0.159301 0.187130 4 1 0 -1.965170 0.358645 0.262929 5 1 0 -1.060237 -1.230407 0.216151 6 6 0 1.332239 -0.141122 -0.113502 7 1 0 1.371034 -1.213391 -0.071409 8 1 0 2.251270 0.365616 -0.219529 9 6 0 1.020063 -0.488357 2.173251 10 1 0 1.173877 -1.547725 2.273969 11 6 0 -0.260499 0.002834 2.260320 12 1 0 -1.081450 -0.614673 2.536446 13 1 0 -0.410338 1.059897 2.192248 14 6 0 2.083147 0.282985 1.813601 15 1 0 2.002961 1.350924 1.757665 16 1 0 3.068615 -0.137987 1.762060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075301 0.000000 3 C 1.370052 2.107374 0.000000 4 H 2.134327 2.444586 1.072835 0.000000 5 H 2.131112 3.067299 1.071963 1.829255 0.000000 6 C 1.365144 2.111071 2.380079 3.356244 2.649369 7 H 2.120735 3.065849 2.633763 3.703152 2.448277 8 H 2.128304 2.461928 3.346515 4.243958 3.701782 9 C 2.649547 3.243692 2.872353 3.643948 2.951021 10 H 3.319252 4.099873 3.336765 4.187141 3.053944 11 C 2.459978 2.907695 2.216878 2.649920 2.517755 12 H 3.123745 3.671151 2.393622 2.626249 2.400697 13 H 2.434368 2.459035 2.426792 2.575175 3.093997 14 C 2.754361 3.073104 3.539020 4.335802 3.837064 15 H 2.780566 2.699399 3.733413 4.354872 4.292169 16 H 3.546200 3.920673 4.389636 5.275701 4.542096 6 7 8 9 10 6 C 0.000000 7 H 1.073796 0.000000 8 H 1.054819 1.813840 0.000000 9 C 2.333938 2.384818 2.823214 0.000000 10 H 2.775542 2.377278 3.322527 1.075204 0.000000 11 C 2.862267 3.094845 3.548274 1.374295 2.112310 12 H 3.615573 3.629608 4.434342 2.136404 2.454787 13 H 3.129777 3.669505 3.658259 2.107961 3.052230 14 C 2.111269 2.509882 2.041742 1.361787 2.095283 15 H 2.485424 3.212562 2.223013 2.126443 3.058778 16 H 2.555923 2.720272 2.201900 2.118585 2.416494 11 12 13 14 15 11 C 0.000000 12 H 1.063729 0.000000 13 H 1.069798 1.836585 0.000000 14 C 2.402232 3.367932 2.639021 0.000000 15 H 2.682026 3.739473 2.469326 1.072405 0.000000 16 H 3.369138 4.248522 3.704470 1.072856 1.830982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958883 -0.843150 -0.363246 2 1 0 -1.017828 -1.026985 -1.421075 3 6 0 -1.785014 0.103094 0.183722 4 1 0 -2.561581 0.566025 -0.393872 5 1 0 -1.774425 0.304569 1.236527 6 6 0 0.088556 -1.355672 0.346551 7 1 0 0.166261 -1.178722 1.402812 8 1 0 0.812852 -1.989220 -0.085485 9 6 0 0.997994 0.793784 0.351720 10 1 0 1.204213 0.959976 1.393794 11 6 0 -0.067779 1.445355 -0.221229 12 1 0 -0.618433 2.189829 0.302278 13 1 0 -0.253828 1.305162 -1.265355 14 6 0 1.710596 -0.167783 -0.297935 15 1 0 1.590349 -0.334761 -1.350414 16 1 0 2.539600 -0.649645 0.183296 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2825874 3.6754552 2.5582910 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5793038817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.559631254 A.U. after 13 cycles Convg = 0.6695D-08 -V/T = 2.0001 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 -0.007111706 0.001710928 -0.046739819 2 1 -0.000018322 -0.000487336 -0.002415444 3 6 0.017565088 0.007593756 0.021245173 4 1 -0.000649841 -0.001137559 -0.001471502 5 1 -0.001405086 -0.000131345 -0.006519852 6 6 0.019281618 0.010376337 -0.003750328 7 1 0.002081821 0.002076455 -0.007159769 8 1 0.009760034 0.004144666 -0.034199619 9 6 -0.024384421 -0.009824031 0.063392852 10 1 0.000469669 0.000259859 0.001855920 11 6 -0.003103703 -0.008930200 -0.001207914 12 1 -0.002961440 -0.000082345 0.014209008 13 1 -0.003884000 0.000692216 0.013729034 14 6 -0.008064751 -0.008278728 -0.017674485 15 1 0.001479028 0.000223834 0.005519672 16 1 0.000946014 0.001793493 0.001187073 ------------------------------------------------------------------- Cartesian Forces: Max 0.063392852 RMS 0.014894663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022953973 RMS 0.004153260 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 --- -0.07761 0.00265 0.00421 0.00542 0.00725 Eigenvalues --- 0.01041 0.01113 0.01425 0.01576 0.01821 Eigenvalues --- 0.01916 0.01975 0.02293 0.02488 0.02852 Eigenvalues --- 0.03602 0.04745 0.05345 0.06098 0.06701 Eigenvalues --- 0.07249 0.07499 0.07984 0.08663 0.08979 Eigenvalues --- 0.09855 0.10670 0.13680 0.22272 0.29519 Eigenvalues --- 0.30418 0.31365 0.33840 0.36990 0.39015 Eigenvalues --- 0.39305 0.39795 0.39904 0.40370 0.40484 Eigenvalues --- 0.43405 0.51241 Eigenvectors required to have negative eigenvalues: R12 D18 R8 R14 D14 1 0.42035 0.30269 -0.26001 -0.25550 0.22249 D58 R3 D26 D22 R18 1 0.20762 -0.19974 0.19089 0.18758 -0.17404 RFO step: Lambda0=1.972086196D-03 Lambda=-3.78952977D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.02637330 RMS(Int)= 0.00055934 Iteration 2 RMS(Cart)= 0.00049951 RMS(Int)= 0.00028191 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00028191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03202 -0.00040 0.00000 -0.00066 -0.00066 2.03136 R2 2.58902 -0.00737 0.00000 0.01125 0.01176 2.60078 R3 2.57975 0.00480 0.00000 -0.00534 -0.00509 2.57466 R4 4.64868 0.01422 0.00000 0.07162 0.07181 4.72050 R5 4.60029 0.01187 0.00000 0.09129 0.09100 4.69129 R6 2.02736 -0.00009 0.00000 0.00015 0.00015 2.02751 R7 2.02572 0.00000 0.00000 0.00004 0.00004 2.02575 R8 4.52329 0.00720 0.00000 -0.01357 -0.01318 4.51011 R9 2.02918 -0.00136 0.00000 -0.00099 -0.00116 2.02802 R10 1.99332 -0.00167 0.00000 0.00166 0.00167 1.99499 R11 4.41050 0.01556 0.00000 0.10506 0.10499 4.51549 R12 3.98972 -0.00522 0.00000 0.01696 0.01722 4.00694 R13 4.50665 0.01056 0.00000 0.07548 0.07533 4.58198 R14 5.33510 0.02295 0.00000 0.14845 0.14826 5.48336 R15 3.85833 0.00819 0.00000 0.10366 0.10378 3.96211 R16 2.03184 -0.00001 0.00000 0.00057 0.00057 2.03242 R17 2.59704 -0.00423 0.00000 0.01337 0.01311 2.61015 R18 2.57341 0.00348 0.00000 -0.00540 -0.00530 2.56811 R19 2.01016 0.00000 0.00000 0.00340 0.00290 2.01306 R20 2.02163 0.00054 0.00000 0.00017 -0.00026 2.02137 R21 2.02655 -0.00018 0.00000 -0.00032 -0.00032 2.02623 R22 2.02740 0.00011 0.00000 0.00025 0.00025 2.02765 A1 2.06891 0.00072 0.00000 0.00126 0.00093 2.06984 A2 2.08216 0.00020 0.00000 0.00592 0.00555 2.08771 A3 1.80873 0.00135 0.00000 0.01161 0.01165 1.82038 A4 1.37168 0.00244 0.00000 0.01851 0.01855 1.39023 A5 2.11108 -0.00163 0.00000 -0.01540 -0.01549 2.09559 A6 1.10723 -0.00587 0.00000 -0.07056 -0.07058 1.03665 A7 1.27979 -0.00542 0.00000 -0.06438 -0.06427 1.21552 A8 1.61212 0.00108 0.00000 0.01811 0.01781 1.62993 A9 1.87735 0.00025 0.00000 0.01253 0.01202 1.88937 A10 2.11713 -0.00033 0.00000 -0.00089 -0.00111 2.11602 A11 2.11291 0.00010 0.00000 -0.00557 -0.00667 2.10624 A12 1.90499 0.00849 0.00000 0.07613 0.07690 1.98189 A13 2.04295 -0.00036 0.00000 -0.00186 -0.00228 2.04067 A14 1.57406 -0.00378 0.00000 -0.02847 -0.02892 1.54515 A15 1.35174 -0.00111 0.00000 0.00388 0.00377 1.35551 A16 2.10030 -0.00137 0.00000 -0.00261 -0.00284 2.09747 A17 2.14051 0.00078 0.00000 0.00555 0.00571 2.14621 A18 1.52515 -0.00309 0.00000 -0.01391 -0.01372 1.51142 A19 1.79213 -0.00276 0.00000 -0.01635 -0.01634 1.77579 A20 2.04001 0.00048 0.00000 -0.00356 -0.00354 2.03647 A21 1.72335 -0.00165 0.00000 -0.01776 -0.01799 1.70536 A22 1.79182 0.00080 0.00000 0.01065 0.01068 1.80250 A23 1.70473 0.00294 0.00000 0.00003 -0.00008 1.70465 A24 0.69204 -0.00353 0.00000 -0.02072 -0.02041 0.67163 A25 1.33622 0.00247 0.00000 0.02000 0.01991 1.35613 A26 1.88118 0.00224 0.00000 -0.00322 -0.00329 1.87789 A27 1.37835 -0.00769 0.00000 -0.03212 -0.03213 1.34622 A28 1.89129 -0.00035 0.00000 0.00371 0.00385 1.89514 A29 1.93044 0.00125 0.00000 -0.00565 -0.00570 1.92474 A30 2.07090 0.00020 0.00000 -0.00230 -0.00224 2.06866 A31 2.06138 -0.00054 0.00000 -0.00016 -0.00014 2.06124 A32 2.14325 -0.00010 0.00000 0.00016 -0.00012 2.14313 A33 1.43430 -0.00081 0.00000 -0.00449 -0.00426 1.43004 A34 2.08516 0.00276 0.00000 0.04877 0.04868 2.13384 A35 2.12715 -0.00064 0.00000 -0.00893 -0.00929 2.11786 A36 2.07104 -0.00012 0.00000 -0.00088 -0.00159 2.06944 A37 2.07376 0.00055 0.00000 0.00047 -0.00045 2.07331 A38 1.17860 -0.00527 0.00000 -0.05402 -0.05466 1.12394 A39 1.69697 -0.00057 0.00000 -0.00874 -0.00890 1.68807 A40 1.77626 -0.00244 0.00000 -0.01079 -0.01093 1.76534 A41 1.48460 -0.00021 0.00000 -0.00518 -0.00516 1.47944 A42 1.46299 -0.00254 0.00000 -0.01008 -0.00996 1.45304 A43 2.11702 -0.00087 0.00000 -0.00249 -0.00260 2.11442 A44 2.10308 0.00018 0.00000 0.00244 0.00240 2.10548 A45 2.04533 -0.00032 0.00000 -0.00420 -0.00432 2.04101 D1 0.13512 0.00310 0.00000 0.04060 0.04085 0.17597 D2 3.11928 -0.00152 0.00000 -0.02339 -0.02319 3.09609 D3 -1.65255 0.00212 0.00000 0.02392 0.02391 -1.62864 D4 3.05625 -0.00053 0.00000 -0.00104 -0.00049 3.05576 D5 -0.24277 -0.00515 0.00000 -0.06502 -0.06454 -0.30731 D6 1.26858 -0.00151 0.00000 -0.01771 -0.01744 1.25114 D7 1.73400 0.00131 0.00000 0.01695 0.01721 1.75121 D8 -1.56502 -0.00330 0.00000 -0.04703 -0.04684 -1.61186 D9 -0.05367 0.00033 0.00000 0.00028 0.00026 -0.05341 D10 1.29665 0.00187 0.00000 0.01686 0.01625 1.31290 D11 -2.00237 -0.00275 0.00000 -0.04712 -0.04779 -2.05017 D12 -0.49102 0.00088 0.00000 0.00019 -0.00070 -0.49172 D13 3.13685 -0.00050 0.00000 0.00571 0.00587 -3.14047 D14 -0.08103 -0.00230 0.00000 -0.00434 -0.00434 -0.08537 D15 1.80635 0.00295 0.00000 0.02485 0.02498 1.83133 D16 1.24858 0.00403 0.00000 0.04005 0.04017 1.28875 D17 0.21736 0.00310 0.00000 0.04826 0.04825 0.26561 D18 -3.00052 0.00129 0.00000 0.03821 0.03805 -2.96247 D19 -1.11313 0.00655 0.00000 0.06740 0.06736 -1.04577 D20 -1.67091 0.00762 0.00000 0.08260 0.08256 -1.58835 D21 1.26796 -0.00276 0.00000 -0.01998 -0.01994 1.24802 D22 -1.94992 -0.00457 0.00000 -0.03003 -0.03015 -1.98007 D23 -0.06254 0.00069 0.00000 -0.00084 -0.00083 -0.06337 D24 -0.62031 0.00177 0.00000 0.01436 0.01436 -0.60595 D25 1.62638 -0.00357 0.00000 -0.02464 -0.02441 1.60197 D26 -1.59150 -0.00537 0.00000 -0.03469 -0.03462 -1.62612 D27 0.29588 -0.00011 0.00000 -0.00550 -0.00530 0.29058 D28 -0.26189 0.00096 0.00000 0.00970 0.00989 -0.25200 D29 -2.00343 -0.00144 0.00000 -0.01056 -0.01057 -2.01399 D30 2.14486 -0.00075 0.00000 -0.00705 -0.00725 2.13762 D31 2.26626 -0.00147 0.00000 -0.00467 -0.00466 2.26160 D32 0.13136 -0.00078 0.00000 -0.00116 -0.00135 0.13002 D33 0.10723 -0.00064 0.00000 0.00346 0.00345 0.11068 D34 -2.02767 0.00005 0.00000 0.00697 0.00677 -2.02090 D35 0.12038 -0.00046 0.00000 -0.00054 -0.00062 0.11976 D36 -2.03413 -0.00050 0.00000 -0.00542 -0.00497 -2.03910 D37 2.19438 -0.00120 0.00000 -0.01018 -0.00951 2.18487 D38 2.23793 0.00078 0.00000 0.00333 0.00338 2.24131 D39 0.11302 -0.00068 0.00000 0.00261 0.00259 0.11561 D40 -0.94682 -0.00168 0.00000 -0.01279 -0.01261 -0.95943 D41 -3.03766 -0.00052 0.00000 -0.00275 -0.00258 -3.04025 D42 -3.11009 0.00134 0.00000 0.00219 0.00200 -3.10809 D43 1.08225 0.00251 0.00000 0.01223 0.01203 1.09428 D44 -2.98241 0.00073 0.00000 0.00511 0.00519 -2.97721 D45 -0.06315 0.00046 0.00000 -0.00035 -0.00033 -0.06348 D46 2.03052 0.00311 0.00000 0.05326 0.05309 2.08361 D47 -1.27359 0.00160 0.00000 -0.01374 -0.01381 -1.28741 D48 -0.49798 0.00172 0.00000 0.00889 0.00880 -0.48919 D49 1.59569 0.00437 0.00000 0.06249 0.06221 1.65790 D50 -1.70842 0.00286 0.00000 -0.00451 -0.00469 -1.71312 D51 0.23490 -0.00152 0.00000 -0.01430 -0.01402 0.22088 D52 2.32857 0.00113 0.00000 0.03931 0.03940 2.36797 D53 -0.97554 -0.00038 0.00000 -0.02769 -0.02751 -1.00305 D54 -1.96571 -0.00238 0.00000 -0.01225 -0.01220 -1.97791 D55 0.12796 0.00027 0.00000 0.04136 0.04122 0.16918 D56 3.10703 -0.00125 0.00000 -0.02564 -0.02569 3.08135 D57 1.04055 -0.00632 0.00000 -0.03252 -0.03261 1.00794 D58 3.13423 -0.00368 0.00000 0.02109 0.02081 -3.12815 D59 -0.16989 -0.00519 0.00000 -0.04591 -0.04610 -0.21599 D60 2.01975 0.00342 0.00000 0.01026 0.01037 2.03012 D61 -1.32886 -0.00248 0.00000 -0.01477 -0.01469 -1.34355 D62 -3.07439 0.00162 0.00000 0.01354 0.01346 -3.06093 D63 -0.13981 -0.00428 0.00000 -0.01149 -0.01160 -0.15142 D64 0.20183 0.00548 0.00000 0.03387 0.03394 0.23577 D65 3.13641 -0.00042 0.00000 0.00884 0.00888 -3.13789 D66 -0.07263 0.00081 0.00000 0.00105 0.00122 -0.07142 D67 -1.81159 0.00034 0.00000 -0.02224 -0.02199 -1.83358 D68 1.49277 0.00192 0.00000 0.04499 0.04516 1.53794 Item Value Threshold Converged? Maximum Force 0.022954 0.000450 NO RMS Force 0.004153 0.000300 NO Maximum Displacement 0.101736 0.001800 NO RMS Displacement 0.026540 0.001200 NO Predicted change in Energy=-1.471873D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149428 0.517020 -0.146171 2 1 0 0.122545 1.590517 -0.195159 3 6 0 -0.992392 -0.154047 0.228050 4 1 0 -1.933777 0.353687 0.312556 5 1 0 -1.015368 -1.225599 0.247926 6 6 0 1.349895 -0.127293 -0.149259 7 1 0 1.387165 -1.198770 -0.101696 8 1 0 2.270656 0.374015 -0.273366 9 6 0 0.998008 -0.494288 2.185515 10 1 0 1.150147 -1.553364 2.294734 11 6 0 -0.290577 -0.002155 2.257316 12 1 0 -1.102664 -0.618363 2.566497 13 1 0 -0.437683 1.056047 2.204928 14 6 0 2.057606 0.269211 1.809806 15 1 0 1.980589 1.337385 1.757220 16 1 0 3.044205 -0.149966 1.762741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074950 0.000000 3 C 1.376273 2.113219 0.000000 4 H 2.139358 2.452751 1.072912 0.000000 5 H 2.132789 3.069476 1.071983 1.828059 0.000000 6 C 1.362450 2.111721 2.372633 3.350690 2.637898 7 H 2.116107 3.064004 2.619632 3.689226 2.427987 8 H 2.129845 2.469893 3.343315 4.245113 3.691676 9 C 2.679476 3.283360 2.812317 3.580838 2.888382 10 H 3.353498 4.139990 3.289338 4.132367 2.997717 11 C 2.497978 2.953287 2.152565 2.570763 2.461663 12 H 3.196153 3.742596 2.386646 2.591501 2.398359 13 H 2.482523 2.521891 2.383292 2.512505 3.060962 14 C 2.743793 3.083861 3.461733 4.263806 3.757273 15 H 2.765691 2.707062 3.660785 4.286838 4.221684 16 H 3.531084 3.924124 4.318497 5.209320 4.464503 6 7 8 9 10 6 C 0.000000 7 H 1.073180 0.000000 8 H 1.055705 1.812093 0.000000 9 C 2.389494 2.424680 2.901668 0.000000 10 H 2.836667 2.434089 3.400804 1.075508 0.000000 11 C 2.915203 3.132354 3.620189 1.381231 2.117388 12 H 3.692090 3.695318 4.519837 2.138543 2.454229 13 H 3.184011 3.706047 3.733927 2.113084 3.055862 14 C 2.120379 2.501660 2.096659 1.358984 2.092944 15 H 2.485501 3.199969 2.266163 2.122246 3.055320 16 H 2.554789 2.705901 2.240238 2.117598 2.416609 11 12 13 14 15 11 C 0.000000 12 H 1.065266 0.000000 13 H 1.069662 1.837548 0.000000 14 C 2.405799 3.368631 2.646073 0.000000 15 H 2.683776 3.739830 2.475405 1.072237 0.000000 16 H 3.374496 4.249935 3.711272 1.072988 1.828530 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965073 -0.874834 0.355481 2 1 0 1.047297 -1.068159 1.409702 3 6 0 1.728998 0.130955 -0.191268 4 1 0 2.507807 0.607239 0.372426 5 1 0 1.704537 0.325006 -1.245257 6 6 0 -0.081903 -1.394328 -0.344688 7 1 0 -0.172227 -1.207851 -1.397675 8 1 0 -0.790724 -2.049273 0.083254 9 6 0 -0.995001 0.813822 -0.341760 10 1 0 -1.215080 0.991448 -1.379417 11 6 0 0.087232 1.460062 0.222993 12 1 0 0.603989 2.233174 -0.296671 13 1 0 0.273693 1.327959 1.267960 14 6 0 -1.684814 -0.165279 0.300390 15 1 0 -1.557964 -0.335078 1.351470 16 1 0 -2.518836 -0.646850 -0.172684 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1047348 3.7864816 2.5625374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4412853641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.574253330 A.U. after 15 cycles Convg = 0.6072D-08 -V/T = 2.0003 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 -0.002537425 0.000279802 -0.040365223 2 1 0.000045797 -0.000306450 -0.002548501 3 6 0.014696865 0.005812559 0.025991153 4 1 -0.000982846 -0.001359404 -0.002483623 5 1 -0.002262176 -0.000266080 -0.007604748 6 6 0.012802791 0.010224109 -0.002614199 7 1 0.002004549 0.001350989 -0.006739075 8 1 0.008787189 0.004097513 -0.030040318 9 6 -0.015842607 -0.007959945 0.054159186 10 1 0.000131786 0.000220258 0.001732411 11 6 -0.006109275 -0.007799941 -0.012444767 12 1 -0.002229581 0.000851237 0.013675944 13 1 -0.003302084 0.001148573 0.014314752 14 6 -0.007399715 -0.007849185 -0.010094668 15 1 0.001491287 0.000218075 0.004292993 16 1 0.000705446 0.001337890 0.000768683 ------------------------------------------------------------------- Cartesian Forces: Max 0.054159186 RMS 0.013004907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018891564 RMS 0.003406504 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 --- -0.07839 0.00326 0.00483 0.00543 0.00702 Eigenvalues --- 0.01026 0.01113 0.01432 0.01584 0.01816 Eigenvalues --- 0.01909 0.01952 0.02287 0.02501 0.02840 Eigenvalues --- 0.03572 0.04885 0.05306 0.05989 0.06635 Eigenvalues --- 0.07182 0.07453 0.07934 0.08577 0.08861 Eigenvalues --- 0.09608 0.10580 0.13584 0.22260 0.29417 Eigenvalues --- 0.30337 0.31284 0.33292 0.36763 0.39011 Eigenvalues --- 0.39282 0.39791 0.39902 0.40369 0.40480 Eigenvalues --- 0.43300 0.51133 Eigenvectors required to have negative eigenvalues: R12 D18 R8 R14 D14 1 0.42181 0.30276 -0.26239 -0.23619 0.22032 D58 R3 D26 D22 R18 1 0.20761 -0.19848 0.18642 0.18283 -0.17789 RFO step: Lambda0=2.751226275D-04 Lambda=-3.22354461D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.02427891 RMS(Int)= 0.00050381 Iteration 2 RMS(Cart)= 0.00039989 RMS(Int)= 0.00028118 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00028118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03136 -0.00019 0.00000 -0.00047 -0.00047 2.03089 R2 2.60078 -0.00273 0.00000 0.01162 0.01204 2.61282 R3 2.57466 0.00241 0.00000 0.00056 0.00069 2.57535 R4 4.72050 0.01057 0.00000 0.05645 0.05651 4.77700 R5 4.69129 0.01008 0.00000 0.09146 0.09108 4.78237 R6 2.02751 0.00002 0.00000 0.00038 0.00038 2.02789 R7 2.02575 0.00017 0.00000 0.00064 0.00064 2.02640 R8 4.51011 0.00408 0.00000 -0.00896 -0.00853 4.50157 R9 2.02802 -0.00072 0.00000 -0.00162 -0.00187 2.02614 R10 1.99499 -0.00058 0.00000 0.00236 0.00258 1.99758 R11 4.51549 0.01258 0.00000 0.09814 0.09823 4.61372 R12 4.00694 -0.00285 0.00000 -0.00336 -0.00320 4.00374 R13 4.58198 0.00867 0.00000 0.07672 0.07673 4.65871 R14 5.48336 0.01889 0.00000 0.16913 0.16870 5.65206 R15 3.96211 0.00854 0.00000 0.11315 0.11324 4.07535 R16 2.03242 -0.00002 0.00000 0.00050 0.00050 2.03291 R17 2.61015 -0.00123 0.00000 0.01141 0.01127 2.62142 R18 2.56811 0.00174 0.00000 0.00046 0.00077 2.56887 R19 2.01306 0.00075 0.00000 0.00528 0.00487 2.01793 R20 2.02137 0.00056 0.00000 0.00149 0.00129 2.02266 R21 2.02623 -0.00010 0.00000 -0.00024 -0.00024 2.02599 R22 2.02765 0.00009 0.00000 0.00022 0.00022 2.02787 A1 2.06984 0.00046 0.00000 0.00112 0.00098 2.07082 A2 2.08771 0.00010 0.00000 0.00237 0.00210 2.08981 A3 1.82038 0.00119 0.00000 0.01227 0.01231 1.83269 A4 1.39023 0.00197 0.00000 0.01784 0.01792 1.40815 A5 2.09559 -0.00132 0.00000 -0.01125 -0.01136 2.08424 A6 1.03665 -0.00556 0.00000 -0.05978 -0.05983 0.97682 A7 1.21552 -0.00504 0.00000 -0.05276 -0.05271 1.16281 A8 1.62993 0.00127 0.00000 0.01546 0.01530 1.64522 A9 1.88937 0.00056 0.00000 0.00823 0.00788 1.89725 A10 2.11602 -0.00030 0.00000 -0.00357 -0.00414 2.11188 A11 2.10624 -0.00019 0.00000 -0.00764 -0.00907 2.09718 A12 1.98189 0.00729 0.00000 0.06559 0.06609 2.04798 A13 2.04067 -0.00048 0.00000 -0.00313 -0.00375 2.03692 A14 1.54515 -0.00285 0.00000 -0.01656 -0.01680 1.52835 A15 1.35551 -0.00028 0.00000 0.01500 0.01495 1.37046 A16 2.09747 -0.00089 0.00000 -0.00373 -0.00395 2.09351 A17 2.14621 0.00058 0.00000 0.00308 0.00295 2.14916 A18 1.51142 -0.00206 0.00000 -0.01232 -0.01222 1.49921 A19 1.77579 -0.00198 0.00000 -0.01089 -0.01102 1.76477 A20 2.03647 0.00018 0.00000 -0.00195 -0.00217 2.03430 A21 1.70536 -0.00173 0.00000 -0.01542 -0.01566 1.68970 A22 1.80250 0.00091 0.00000 0.01246 0.01246 1.81495 A23 1.70465 0.00142 0.00000 -0.00427 -0.00437 1.70029 A24 0.67163 -0.00265 0.00000 -0.02225 -0.02197 0.64966 A25 1.35613 0.00214 0.00000 0.02126 0.02118 1.37732 A26 1.87789 0.00101 0.00000 -0.00554 -0.00571 1.87218 A27 1.34622 -0.00570 0.00000 -0.03932 -0.03930 1.30692 A28 1.89514 0.00006 0.00000 0.00664 0.00671 1.90185 A29 1.92474 0.00026 0.00000 -0.01316 -0.01318 1.91156 A30 2.06866 0.00014 0.00000 -0.00115 -0.00110 2.06756 A31 2.06124 -0.00033 0.00000 -0.00024 -0.00023 2.06101 A32 2.14313 -0.00025 0.00000 -0.00260 -0.00308 2.14005 A33 1.43004 -0.00058 0.00000 0.00151 0.00166 1.43170 A34 2.13384 0.00304 0.00000 0.04426 0.04434 2.17818 A35 2.11786 -0.00063 0.00000 -0.01170 -0.01224 2.10562 A36 2.06944 -0.00023 0.00000 0.00085 -0.00002 2.06942 A37 2.07331 0.00025 0.00000 -0.00418 -0.00531 2.06800 A38 1.12394 -0.00468 0.00000 -0.04951 -0.05003 1.07391 A39 1.68807 -0.00070 0.00000 -0.00839 -0.00858 1.67949 A40 1.76534 -0.00174 0.00000 -0.01052 -0.01075 1.75459 A41 1.47944 -0.00041 0.00000 -0.00755 -0.00735 1.47209 A42 1.45304 -0.00172 0.00000 -0.00742 -0.00729 1.44575 A43 2.11442 -0.00069 0.00000 -0.00443 -0.00462 2.10980 A44 2.10548 0.00014 0.00000 0.00234 0.00228 2.10776 A45 2.04101 -0.00033 0.00000 -0.00380 -0.00394 2.03707 D1 0.17597 0.00336 0.00000 0.04240 0.04255 0.21853 D2 3.09609 -0.00190 0.00000 -0.03537 -0.03512 3.06097 D3 -1.62864 0.00196 0.00000 0.01852 0.01856 -1.61008 D4 3.05576 0.00014 0.00000 0.00967 0.00990 3.06566 D5 -0.30731 -0.00512 0.00000 -0.06809 -0.06777 -0.37508 D6 1.25114 -0.00125 0.00000 -0.01421 -0.01408 1.23706 D7 1.75121 0.00159 0.00000 0.02504 0.02516 1.77637 D8 -1.61186 -0.00366 0.00000 -0.05272 -0.05251 -1.66437 D9 -0.05341 0.00020 0.00000 0.00116 0.00118 -0.05223 D10 1.31290 0.00175 0.00000 0.02439 0.02397 1.33687 D11 -2.05017 -0.00351 0.00000 -0.05337 -0.05370 -2.10387 D12 -0.49172 0.00036 0.00000 0.00051 -0.00002 -0.49173 D13 -3.14047 0.00006 0.00000 0.01300 0.01308 -3.12739 D14 -0.08537 -0.00185 0.00000 -0.02410 -0.02419 -0.10956 D15 1.83133 0.00262 0.00000 0.02656 0.02661 1.85794 D16 1.28875 0.00383 0.00000 0.04050 0.04077 1.32952 D17 0.26561 0.00326 0.00000 0.04628 0.04628 0.31189 D18 -2.96247 0.00134 0.00000 0.00918 0.00901 -2.95346 D19 -1.04577 0.00582 0.00000 0.05984 0.05981 -0.98596 D20 -1.58835 0.00703 0.00000 0.07378 0.07397 -1.51438 D21 1.24802 -0.00216 0.00000 -0.01163 -0.01163 1.23638 D22 -1.98007 -0.00407 0.00000 -0.04873 -0.04890 -2.02897 D23 -0.06337 0.00041 0.00000 0.00193 0.00190 -0.06147 D24 -0.60595 0.00162 0.00000 0.01587 0.01606 -0.58989 D25 1.60197 -0.00263 0.00000 -0.01361 -0.01349 1.58848 D26 -1.62612 -0.00454 0.00000 -0.05071 -0.05075 -1.67687 D27 0.29058 -0.00007 0.00000 -0.00005 0.00005 0.29063 D28 -0.25200 0.00114 0.00000 0.01389 0.01420 -0.23779 D29 -2.01399 -0.00116 0.00000 -0.01205 -0.01214 -2.02614 D30 2.13762 -0.00072 0.00000 -0.00909 -0.00931 2.12830 D31 2.26160 -0.00103 0.00000 -0.00650 -0.00652 2.25508 D32 0.13002 -0.00058 0.00000 -0.00353 -0.00369 0.12633 D33 0.11068 -0.00036 0.00000 -0.00156 -0.00157 0.10911 D34 -2.02090 0.00009 0.00000 0.00141 0.00126 -2.01964 D35 0.11976 -0.00035 0.00000 -0.00290 -0.00298 0.11678 D36 -2.03910 -0.00047 0.00000 -0.00754 -0.00738 -2.04648 D37 2.18487 -0.00076 0.00000 -0.00645 -0.00557 2.17929 D38 2.24131 0.00052 0.00000 -0.00180 -0.00177 2.23954 D39 0.11561 -0.00042 0.00000 -0.00283 -0.00280 0.11281 D40 -0.95943 -0.00136 0.00000 -0.01521 -0.01525 -0.97468 D41 -3.04025 -0.00039 0.00000 -0.00621 -0.00619 -3.04644 D42 -3.10809 0.00076 0.00000 -0.00282 -0.00292 -3.11101 D43 1.09428 0.00174 0.00000 0.00619 0.00614 1.10042 D44 -2.97721 0.00048 0.00000 -0.00291 -0.00295 -2.98017 D45 -0.06348 0.00031 0.00000 0.00235 0.00231 -0.06116 D46 2.08361 0.00343 0.00000 0.05344 0.05323 2.13684 D47 -1.28741 0.00037 0.00000 -0.02230 -0.02242 -1.30983 D48 -0.48919 0.00136 0.00000 0.01232 0.01215 -0.47704 D49 1.65790 0.00447 0.00000 0.06341 0.06306 1.72096 D50 -1.71312 0.00141 0.00000 -0.01234 -0.01258 -1.72570 D51 0.22088 -0.00126 0.00000 -0.01328 -0.01308 0.20780 D52 2.36797 0.00185 0.00000 0.03781 0.03783 2.40580 D53 -1.00305 -0.00120 0.00000 -0.03793 -0.03781 -1.04086 D54 -1.97791 -0.00171 0.00000 -0.00938 -0.00937 -1.98728 D55 0.16918 0.00141 0.00000 0.04171 0.04154 0.21072 D56 3.08135 -0.00165 0.00000 -0.03403 -0.03410 3.04725 D57 1.00794 -0.00504 0.00000 -0.03981 -0.03987 0.96807 D58 -3.12815 -0.00192 0.00000 0.01128 0.01104 -3.11711 D59 -0.21599 -0.00498 0.00000 -0.06446 -0.06460 -0.28059 D60 2.03012 0.00252 0.00000 0.01537 0.01548 2.04560 D61 -1.34355 -0.00204 0.00000 -0.01531 -0.01520 -1.35876 D62 -3.06093 0.00149 0.00000 0.01531 0.01520 -3.04573 D63 -0.15142 -0.00307 0.00000 -0.01537 -0.01549 -0.16691 D64 0.23577 0.00476 0.00000 0.04569 0.04566 0.28144 D65 -3.13789 0.00021 0.00000 0.01501 0.01497 -3.12292 D66 -0.07142 0.00053 0.00000 0.00230 0.00242 -0.06900 D67 -1.83358 -0.00043 0.00000 -0.02377 -0.02341 -1.85698 D68 1.53794 0.00269 0.00000 0.05149 0.05150 1.58943 Item Value Threshold Converged? Maximum Force 0.018892 0.000450 NO RMS Force 0.003407 0.000300 NO Maximum Displacement 0.115756 0.001800 NO RMS Displacement 0.024388 0.001200 NO Predicted change in Energy=-1.350725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165137 0.526039 -0.168953 2 1 0 0.129835 1.598356 -0.231148 3 6 0 -0.959744 -0.150145 0.265933 4 1 0 -1.907036 0.347527 0.346762 5 1 0 -0.976985 -1.222330 0.267087 6 6 0 1.369273 -0.112151 -0.174798 7 1 0 1.408023 -1.182531 -0.126066 8 1 0 2.287157 0.387199 -0.334621 9 6 0 0.977352 -0.500492 2.203518 10 1 0 1.126334 -1.559272 2.322149 11 6 0 -0.317386 -0.005198 2.254915 12 1 0 -1.121845 -0.619142 2.595807 13 1 0 -0.461403 1.054998 2.225248 14 6 0 2.035017 0.253749 1.803012 15 1 0 1.961953 1.322265 1.754512 16 1 0 3.022101 -0.164836 1.758282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074699 0.000000 3 C 1.382646 2.119323 0.000000 4 H 2.142832 2.459146 1.073114 0.000000 5 H 2.133394 3.070759 1.072324 1.826415 0.000000 6 C 1.362815 2.113106 2.370656 3.349258 2.633000 7 H 2.113248 3.062375 2.612624 3.681611 2.417523 8 H 2.133000 2.476216 3.345410 4.249366 3.688802 9 C 2.709626 3.324311 2.762122 3.533606 2.844336 10 H 3.387921 4.181262 3.250443 4.091377 2.959858 11 C 2.527880 2.991973 2.095157 2.508476 2.422384 12 H 3.257554 3.804691 2.382131 2.570832 2.409929 13 H 2.530720 2.584314 2.353641 2.473677 3.047366 14 C 2.731160 3.094430 3.390330 4.203480 3.689178 15 H 2.749952 2.715830 3.594464 4.230951 4.162302 16 H 3.514794 3.928343 4.252341 5.152795 4.397118 6 7 8 9 10 6 C 0.000000 7 H 1.072189 0.000000 8 H 1.057073 1.811193 0.000000 9 C 2.441474 2.465282 2.990942 0.000000 10 H 2.896191 2.492998 3.492089 1.075772 0.000000 11 C 2.959690 3.167369 3.693686 1.387193 2.122262 12 H 3.760181 3.758488 4.606672 2.138831 2.452150 13 H 3.236329 3.745659 3.814900 2.118970 3.060180 14 C 2.118685 2.485430 2.156585 1.359390 2.093384 15 H 2.476097 3.180788 2.311836 2.119785 3.053478 16 H 2.543897 2.681737 2.285854 2.119410 2.419986 11 12 13 14 15 11 C 0.000000 12 H 1.067843 0.000000 13 H 1.070343 1.837456 0.000000 14 C 2.409372 3.369903 2.655635 0.000000 15 H 2.684762 3.739873 2.483078 1.072109 0.000000 16 H 3.379986 4.252074 3.720329 1.073102 1.826307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972518 -0.898858 0.346328 2 1 0 1.080559 -1.102567 1.395998 3 6 0 1.678443 0.156961 -0.200139 4 1 0 2.466429 0.637358 0.347464 5 1 0 1.646943 0.336609 -1.256838 6 6 0 -0.079640 -1.427206 -0.340021 7 1 0 -0.183556 -1.236904 -1.390058 8 1 0 -0.759104 -2.116564 0.084854 9 6 0 -0.995747 0.835859 -0.330995 10 1 0 -1.229553 1.025889 -1.363714 11 6 0 0.104045 1.472090 0.225757 12 1 0 0.587833 2.272906 -0.288958 13 1 0 0.287505 1.354010 1.273629 14 6 0 -1.658806 -0.168571 0.300997 15 1 0 -1.525794 -0.340587 1.350823 16 1 0 -2.496132 -0.651794 -0.164760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9558348 3.8881862 2.5632905 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.2720298016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.587611086 A.U. after 12 cycles Convg = 0.5314D-08 -V/T = 2.0005 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 0.001110554 -0.001375220 -0.033854884 2 1 0.000014120 -0.000167142 -0.002563732 3 6 0.012516478 0.004527774 0.027429644 4 1 -0.001249471 -0.001548340 -0.003085371 5 1 -0.002900384 -0.000207424 -0.007678180 6 6 0.007029427 0.010468819 -0.002021446 7 1 0.001989634 0.000466205 -0.006257068 8 1 0.007434135 0.003879693 -0.025827181 9 6 -0.008261049 -0.005412866 0.044943354 10 1 -0.000189149 0.000250662 0.001611939 11 6 -0.007805350 -0.007070734 -0.018529629 12 1 -0.001306214 0.001992134 0.012094043 13 1 -0.002573784 0.000930171 0.013977366 14 6 -0.007983083 -0.007894253 -0.004213754 15 1 0.001634148 0.000240285 0.003306863 16 1 0.000539987 0.000920238 0.000668039 ------------------------------------------------------------------- Cartesian Forces: Max 0.044943354 RMS 0.011363648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015008646 RMS 0.002826597 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 --- -0.07862 0.00388 0.00530 0.00672 0.00716 Eigenvalues --- 0.01022 0.01128 0.01437 0.01589 0.01809 Eigenvalues --- 0.01901 0.01942 0.02277 0.02495 0.02822 Eigenvalues --- 0.03535 0.04907 0.05254 0.05868 0.06571 Eigenvalues --- 0.07112 0.07400 0.07881 0.08472 0.08728 Eigenvalues --- 0.09372 0.10467 0.13442 0.22261 0.29274 Eigenvalues --- 0.30223 0.31197 0.32719 0.36486 0.39008 Eigenvalues --- 0.39259 0.39788 0.39900 0.40367 0.40476 Eigenvalues --- 0.43207 0.51011 Eigenvectors required to have negative eigenvalues: R12 D18 R8 D14 D58 1 0.42100 0.30061 -0.26469 0.21316 0.20774 R14 R3 R18 D26 D22 1 -0.19772 -0.19610 -0.18082 0.17497 0.17093 RFO step: Lambda0=8.508259519D-05 Lambda=-2.61004715D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.02272541 RMS(Int)= 0.00048967 Iteration 2 RMS(Cart)= 0.00034179 RMS(Int)= 0.00030559 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00030559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00002 0.00000 -0.00009 -0.00009 2.03080 R2 2.61282 0.00012 0.00000 0.00847 0.00877 2.62159 R3 2.57535 -0.00029 0.00000 0.00615 0.00615 2.58150 R4 4.77700 0.00774 0.00000 0.04702 0.04699 4.82399 R5 4.78237 0.00836 0.00000 0.08919 0.08886 4.87122 R6 2.02789 0.00015 0.00000 0.00081 0.00081 2.02870 R7 2.02640 0.00025 0.00000 0.00111 0.00111 2.02750 R8 4.50157 0.00177 0.00000 0.00246 0.00286 4.50444 R9 2.02614 -0.00002 0.00000 -0.00160 -0.00189 2.02425 R10 1.99758 0.00011 0.00000 0.00322 0.00378 2.00135 R11 4.61372 0.00998 0.00000 0.08929 0.08957 4.70329 R12 4.00374 -0.00111 0.00000 -0.03161 -0.03165 3.97208 R13 4.65871 0.00713 0.00000 0.07816 0.07835 4.73706 R14 5.65206 0.01501 0.00000 0.18716 0.18638 5.83844 R15 4.07535 0.00862 0.00000 0.11620 0.11629 4.19165 R16 2.03291 -0.00010 0.00000 0.00031 0.00031 2.03322 R17 2.62142 0.00063 0.00000 0.00694 0.00691 2.62832 R18 2.56887 -0.00056 0.00000 0.00632 0.00689 2.57576 R19 2.01793 0.00078 0.00000 0.00572 0.00542 2.02335 R20 2.02266 0.00024 0.00000 0.00225 0.00222 2.02487 R21 2.02599 -0.00002 0.00000 -0.00008 -0.00008 2.02591 R22 2.02787 0.00011 0.00000 0.00034 0.00034 2.02821 A1 2.07082 0.00018 0.00000 0.00126 0.00132 2.07214 A2 2.08981 0.00002 0.00000 -0.00168 -0.00183 2.08798 A3 1.83269 0.00097 0.00000 0.01350 0.01351 1.84619 A4 1.40815 0.00158 0.00000 0.01838 0.01846 1.42660 A5 2.08424 -0.00092 0.00000 -0.00556 -0.00574 2.07850 A6 0.97682 -0.00498 0.00000 -0.04547 -0.04554 0.93129 A7 1.16281 -0.00446 0.00000 -0.03903 -0.03906 1.12375 A8 1.64522 0.00139 0.00000 0.01130 0.01128 1.65651 A9 1.89725 0.00069 0.00000 0.00235 0.00220 1.89945 A10 2.11188 -0.00033 0.00000 -0.00680 -0.00756 2.10433 A11 2.09718 -0.00039 0.00000 -0.00780 -0.00917 2.08801 A12 2.04798 0.00602 0.00000 0.05110 0.05133 2.09931 A13 2.03692 -0.00063 0.00000 -0.00588 -0.00666 2.03026 A14 1.52835 -0.00202 0.00000 -0.00415 -0.00415 1.52420 A15 1.37046 0.00028 0.00000 0.02060 0.02056 1.39102 A16 2.09351 -0.00040 0.00000 -0.00435 -0.00473 2.08878 A17 2.14916 0.00022 0.00000 -0.00141 -0.00215 2.14701 A18 1.49921 -0.00117 0.00000 -0.00983 -0.00983 1.48937 A19 1.76477 -0.00146 0.00000 -0.00514 -0.00543 1.75934 A20 2.03430 -0.00002 0.00000 -0.00098 -0.00172 2.03257 A21 1.68970 -0.00175 0.00000 -0.01187 -0.01212 1.67758 A22 1.81495 0.00098 0.00000 0.01408 0.01409 1.82905 A23 1.70029 0.00027 0.00000 -0.00619 -0.00629 1.69399 A24 0.64966 -0.00189 0.00000 -0.02353 -0.02331 0.62634 A25 1.37732 0.00180 0.00000 0.02215 0.02213 1.39945 A26 1.87218 0.00007 0.00000 -0.00565 -0.00599 1.86619 A27 1.30692 -0.00403 0.00000 -0.04796 -0.04788 1.25904 A28 1.90185 0.00040 0.00000 0.00928 0.00925 1.91110 A29 1.91156 -0.00052 0.00000 -0.01867 -0.01869 1.89288 A30 2.06756 0.00009 0.00000 0.00015 0.00016 2.06771 A31 2.06101 -0.00004 0.00000 -0.00006 -0.00006 2.06095 A32 2.14005 -0.00049 0.00000 -0.00640 -0.00710 2.13294 A33 1.43170 -0.00046 0.00000 0.00578 0.00585 1.43755 A34 2.17818 0.00303 0.00000 0.03559 0.03576 2.21394 A35 2.10562 -0.00048 0.00000 -0.01168 -0.01224 2.09338 A36 2.06942 -0.00053 0.00000 0.00131 0.00045 2.06987 A37 2.06800 -0.00003 0.00000 -0.00915 -0.01013 2.05788 A38 1.07391 -0.00401 0.00000 -0.04044 -0.04078 1.03313 A39 1.67949 -0.00080 0.00000 -0.00623 -0.00649 1.67300 A40 1.75459 -0.00121 0.00000 -0.00932 -0.00965 1.74494 A41 1.47209 -0.00059 0.00000 -0.00813 -0.00773 1.46436 A42 1.44575 -0.00104 0.00000 -0.00383 -0.00366 1.44209 A43 2.10980 -0.00041 0.00000 -0.00613 -0.00650 2.10331 A44 2.10776 -0.00004 0.00000 0.00097 0.00077 2.10854 A45 2.03707 -0.00034 0.00000 -0.00401 -0.00421 2.03287 D1 0.21853 0.00332 0.00000 0.03892 0.03897 0.25749 D2 3.06097 -0.00205 0.00000 -0.04236 -0.04213 3.01884 D3 -1.61008 0.00173 0.00000 0.01054 0.01063 -1.59945 D4 3.06566 0.00060 0.00000 0.01626 0.01623 3.08189 D5 -0.37508 -0.00476 0.00000 -0.06503 -0.06487 -0.43994 D6 1.23706 -0.00098 0.00000 -0.01212 -0.01211 1.22495 D7 1.77637 0.00171 0.00000 0.03076 0.03074 1.80711 D8 -1.66437 -0.00365 0.00000 -0.05053 -0.05035 -1.71472 D9 -0.05223 0.00013 0.00000 0.00238 0.00240 -0.04983 D10 1.33687 0.00170 0.00000 0.03110 0.03084 1.36771 D11 -2.10387 -0.00366 0.00000 -0.05018 -0.05025 -2.15412 D12 -0.49173 0.00011 0.00000 0.00272 0.00250 -0.48923 D13 -3.12739 0.00044 0.00000 0.02141 0.02138 -3.10601 D14 -0.10956 -0.00145 0.00000 -0.04548 -0.04565 -0.15521 D15 1.85794 0.00220 0.00000 0.02780 0.02773 1.88567 D16 1.32952 0.00364 0.00000 0.04060 0.04105 1.37057 D17 0.31189 0.00316 0.00000 0.04383 0.04380 0.35569 D18 -2.95346 0.00127 0.00000 -0.02306 -0.02323 -2.97669 D19 -0.98596 0.00492 0.00000 0.05022 0.05015 -0.93580 D20 -1.51438 0.00636 0.00000 0.06302 0.06347 -1.45091 D21 1.23638 -0.00159 0.00000 -0.00131 -0.00135 1.23503 D22 -2.02897 -0.00348 0.00000 -0.06820 -0.06838 -2.09735 D23 -0.06147 0.00017 0.00000 0.00508 0.00500 -0.05647 D24 -0.58989 0.00161 0.00000 0.01788 0.01832 -0.57157 D25 1.58848 -0.00186 0.00000 -0.00142 -0.00143 1.58705 D26 -1.67687 -0.00374 0.00000 -0.06831 -0.06846 -1.74533 D27 0.29063 -0.00010 0.00000 0.00497 0.00492 0.29556 D28 -0.23779 0.00134 0.00000 0.01778 0.01824 -0.21955 D29 -2.02614 -0.00086 0.00000 -0.01318 -0.01333 -2.03946 D30 2.12830 -0.00074 0.00000 -0.01241 -0.01263 2.11567 D31 2.25508 -0.00055 0.00000 -0.00704 -0.00708 2.24800 D32 0.12633 -0.00043 0.00000 -0.00627 -0.00637 0.11996 D33 0.10911 -0.00009 0.00000 -0.00737 -0.00737 0.10173 D34 -2.01964 0.00003 0.00000 -0.00661 -0.00667 -2.02631 D35 0.11678 -0.00028 0.00000 -0.00554 -0.00561 0.11117 D36 -2.04648 -0.00048 0.00000 -0.01033 -0.01036 -2.05684 D37 2.17929 -0.00030 0.00000 -0.00210 -0.00140 2.17789 D38 2.23954 0.00034 0.00000 -0.00653 -0.00650 2.23304 D39 0.11281 -0.00016 0.00000 -0.00872 -0.00863 0.10418 D40 -0.97468 -0.00111 0.00000 -0.01760 -0.01797 -0.99265 D41 -3.04644 -0.00026 0.00000 -0.00962 -0.00978 -3.05622 D42 -3.11101 0.00024 0.00000 -0.00799 -0.00798 -3.11899 D43 1.10042 0.00109 0.00000 -0.00001 0.00021 1.10063 D44 -2.98017 0.00026 0.00000 -0.01084 -0.01103 -2.99119 D45 -0.06116 0.00019 0.00000 0.00526 0.00517 -0.05599 D46 2.13684 0.00339 0.00000 0.04827 0.04807 2.18490 D47 -1.30983 -0.00045 0.00000 -0.02543 -0.02555 -1.33538 D48 -0.47704 0.00101 0.00000 0.01539 0.01515 -0.46189 D49 1.72096 0.00420 0.00000 0.05840 0.05805 1.77901 D50 -1.72570 0.00036 0.00000 -0.01530 -0.01558 -1.74128 D51 0.20780 -0.00102 0.00000 -0.01170 -0.01169 0.19611 D52 2.40580 0.00218 0.00000 0.03132 0.03121 2.43701 D53 -1.04086 -0.00167 0.00000 -0.04239 -0.04241 -1.08328 D54 -1.98728 -0.00117 0.00000 -0.00763 -0.00767 -1.99494 D55 0.21072 0.00203 0.00000 0.03538 0.03523 0.24595 D56 3.04725 -0.00182 0.00000 -0.03833 -0.03839 3.00885 D57 0.96807 -0.00394 0.00000 -0.04754 -0.04752 0.92055 D58 -3.11711 -0.00074 0.00000 -0.00453 -0.00462 -3.12174 D59 -0.28059 -0.00459 0.00000 -0.07823 -0.07825 -0.35883 D60 2.04560 0.00189 0.00000 0.02407 0.02422 2.06982 D61 -1.35876 -0.00174 0.00000 -0.01795 -0.01779 -1.37654 D62 -3.04573 0.00140 0.00000 0.01887 0.01875 -3.02698 D63 -0.16691 -0.00223 0.00000 -0.02315 -0.02325 -0.19016 D64 0.28144 0.00415 0.00000 0.05861 0.05843 0.33987 D65 -3.12292 0.00052 0.00000 0.01659 0.01643 -3.10649 D66 -0.06900 0.00034 0.00000 0.00383 0.00389 -0.06511 D67 -1.85698 -0.00090 0.00000 -0.02168 -0.02137 -1.87835 D68 1.58943 0.00303 0.00000 0.05018 0.04994 1.63938 Item Value Threshold Converged? Maximum Force 0.015009 0.000450 NO RMS Force 0.002827 0.000300 NO Maximum Displacement 0.127430 0.001800 NO RMS Displacement 0.022808 0.001200 NO Predicted change in Energy=-1.151933D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177761 0.532575 -0.183901 2 1 0 0.133734 1.603488 -0.261932 3 6 0 -0.932026 -0.147100 0.296705 4 1 0 -1.885560 0.341752 0.362182 5 1 0 -0.947712 -1.219674 0.274986 6 6 0 1.390783 -0.095681 -0.188420 7 1 0 1.434393 -1.165046 -0.143714 8 1 0 2.299196 0.405096 -0.402054 9 6 0 0.958760 -0.507050 2.227903 10 1 0 1.103914 -1.565339 2.356719 11 6 0 -0.338914 -0.007397 2.257000 12 1 0 -1.138401 -0.617569 2.624329 13 1 0 -0.479664 1.054829 2.253267 14 6 0 2.014085 0.236908 1.791231 15 1 0 1.946023 1.305985 1.749186 16 1 0 3.001410 -0.181741 1.748153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074653 0.000000 3 C 1.387288 2.124259 0.000000 4 H 2.142874 2.461512 1.073540 0.000000 5 H 2.132521 3.070513 1.072909 1.823517 0.000000 6 C 1.366071 2.114888 2.373485 3.350960 2.635653 7 H 2.112500 3.061121 2.613450 3.680822 2.419239 8 H 2.136429 2.478911 3.351713 4.254439 3.693328 9 C 2.739996 3.366648 2.726566 3.505928 2.820701 10 H 3.422536 4.223747 3.224920 4.068430 2.943173 11 C 2.552748 3.027105 2.052816 2.470699 2.401797 12 H 3.307759 3.857710 2.383645 2.568238 2.432757 13 H 2.577740 2.646415 2.340385 2.461955 3.050579 14 C 2.713052 3.101409 3.325754 4.154564 3.632199 15 H 2.731618 2.723508 3.536145 4.187428 4.114112 16 H 3.495151 3.930782 4.192830 5.106607 4.340863 6 7 8 9 10 6 C 0.000000 7 H 1.071187 0.000000 8 H 1.059071 1.811069 0.000000 9 C 2.488872 2.506742 3.089572 0.000000 10 H 2.952951 2.553745 3.594738 1.075936 0.000000 11 C 2.996619 3.201280 3.768334 1.390848 2.125765 12 H 3.818467 3.818515 4.692751 2.137160 2.449053 13 H 3.283913 3.786420 3.898070 2.123481 3.063283 14 C 2.101937 2.458766 2.218124 1.363036 2.096731 15 H 2.455050 3.154493 2.358848 2.119187 3.053317 16 H 2.520286 2.646053 2.336851 2.123301 2.425941 11 12 13 14 15 11 C 0.000000 12 H 1.070710 0.000000 13 H 1.071517 1.835357 0.000000 14 C 2.411064 3.370809 2.664819 0.000000 15 H 2.683987 3.738931 2.490208 1.072066 0.000000 16 H 3.383355 4.253901 3.728555 1.073281 1.824053 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984132 -0.911487 0.335535 2 1 0 1.120890 -1.126751 1.379488 3 6 0 1.635995 0.184812 -0.210148 4 1 0 2.437353 0.663260 0.320325 5 1 0 1.602309 0.348655 -1.269938 6 6 0 -0.077102 -1.453408 -0.332488 7 1 0 -0.195885 -1.265967 -1.380437 8 1 0 -0.708301 -2.191863 0.089296 9 6 0 -1.004356 0.856247 -0.319147 10 1 0 -1.252967 1.058474 -1.346248 11 6 0 0.108776 1.484145 0.229613 12 1 0 0.560707 2.311032 -0.278753 13 1 0 0.288046 1.383274 1.281201 14 6 0 -1.629619 -0.185092 0.299339 15 1 0 -1.491500 -0.357369 1.348420 16 1 0 -2.467615 -0.674053 -0.159585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8347965 3.9766963 2.5603363 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.0732099071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.598945414 A.U. after 12 cycles Convg = 0.9058D-08 -V/T = 2.0008 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 0.003144506 -0.002730374 -0.027449251 2 1 -0.000136126 -0.000123051 -0.002505367 3 6 0.010462111 0.003858949 0.024620158 4 1 -0.001266748 -0.001593330 -0.002823181 5 1 -0.002981049 0.000023109 -0.006602301 6 6 0.003039343 0.010419692 -0.001141658 7 1 0.001960632 -0.000395637 -0.005887758 8 1 0.005842579 0.003392660 -0.021356464 9 6 -0.002970517 -0.002959008 0.035631848 10 1 -0.000406001 0.000307195 0.001498881 11 6 -0.007763381 -0.006489686 -0.018883365 12 1 -0.000532009 0.002899147 0.009750148 13 1 -0.001978309 0.000264364 0.012455436 14 6 -0.008783330 -0.007815903 -0.000918700 15 1 0.001896813 0.000288058 0.002726716 16 1 0.000471486 0.000653815 0.000884857 ------------------------------------------------------------------- Cartesian Forces: Max 0.035631848 RMS 0.009568733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011458882 RMS 0.002336186 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 --- -0.07718 0.00401 0.00520 0.00698 0.00880 Eigenvalues --- 0.01041 0.01214 0.01443 0.01586 0.01801 Eigenvalues --- 0.01893 0.01939 0.02266 0.02475 0.02806 Eigenvalues --- 0.03491 0.04813 0.05187 0.05756 0.06514 Eigenvalues --- 0.07045 0.07336 0.07822 0.08354 0.08599 Eigenvalues --- 0.09176 0.10336 0.13234 0.22224 0.29017 Eigenvalues --- 0.30098 0.31114 0.32200 0.36142 0.39005 Eigenvalues --- 0.39235 0.39785 0.39897 0.40366 0.40472 Eigenvalues --- 0.43129 0.50916 Eigenvectors required to have negative eigenvalues: R12 D18 R8 D58 D14 1 0.41795 0.29356 -0.26663 0.20579 0.20187 R3 R18 R15 A6 D26 1 -0.19284 -0.18250 0.18119 -0.16395 0.15947 RFO step: Lambda0=6.394466359D-04 Lambda=-1.95691469D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.02230412 RMS(Int)= 0.00058111 Iteration 2 RMS(Cart)= 0.00037874 RMS(Int)= 0.00036511 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00036511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00006 0.00000 0.00027 0.00027 2.03107 R2 2.62159 0.00113 0.00000 0.00304 0.00327 2.62487 R3 2.58150 -0.00221 0.00000 0.01073 0.01068 2.59218 R4 4.82399 0.00578 0.00000 0.04786 0.04785 4.87184 R5 4.87122 0.00676 0.00000 0.08768 0.08746 4.95868 R6 2.02870 0.00023 0.00000 0.00119 0.00119 2.02988 R7 2.02750 0.00015 0.00000 0.00112 0.00112 2.02862 R8 4.50444 0.00051 0.00000 0.01761 0.01798 4.52242 R9 2.02425 0.00059 0.00000 -0.00084 -0.00115 2.02310 R10 2.00135 0.00038 0.00000 0.00445 0.00534 2.00670 R11 4.70329 0.00770 0.00000 0.07922 0.07961 4.78290 R12 3.97208 -0.00008 0.00000 -0.05759 -0.05783 3.91425 R13 4.73706 0.00591 0.00000 0.08217 0.08243 4.81948 R14 5.83844 0.01146 0.00000 0.19466 0.19357 6.03202 R15 4.19165 0.00811 0.00000 0.11298 0.11311 4.30476 R16 2.03322 -0.00018 0.00000 0.00012 0.00012 2.03335 R17 2.62832 0.00132 0.00000 0.00139 0.00142 2.62974 R18 2.57576 -0.00239 0.00000 0.01104 0.01184 2.58761 R19 2.02335 0.00023 0.00000 0.00438 0.00414 2.02749 R20 2.02487 -0.00024 0.00000 0.00180 0.00178 2.02666 R21 2.02591 0.00006 0.00000 0.00019 0.00019 2.02610 R22 2.02821 0.00014 0.00000 0.00061 0.00061 2.02882 A1 2.07214 -0.00006 0.00000 0.00155 0.00173 2.07387 A2 2.08798 -0.00001 0.00000 -0.00463 -0.00468 2.08331 A3 1.84619 0.00074 0.00000 0.01541 0.01536 1.86155 A4 1.42660 0.00130 0.00000 0.02055 0.02058 1.44718 A5 2.07850 -0.00057 0.00000 -0.00112 -0.00138 2.07712 A6 0.93129 -0.00418 0.00000 -0.03279 -0.03285 0.89844 A7 1.12375 -0.00378 0.00000 -0.02852 -0.02858 1.09517 A8 1.65651 0.00129 0.00000 0.00585 0.00591 1.66242 A9 1.89945 0.00062 0.00000 -0.00410 -0.00409 1.89536 A10 2.10433 -0.00029 0.00000 -0.00767 -0.00827 2.09605 A11 2.08801 -0.00046 0.00000 -0.00540 -0.00633 2.08168 A12 2.09931 0.00478 0.00000 0.03849 0.03854 2.13786 A13 2.03026 -0.00075 0.00000 -0.00953 -0.01016 2.02011 A14 1.52420 -0.00149 0.00000 0.00159 0.00167 1.52587 A15 1.39102 0.00041 0.00000 0.01743 0.01735 1.40837 A16 2.08878 -0.00005 0.00000 -0.00463 -0.00530 2.08348 A17 2.14701 -0.00012 0.00000 -0.00783 -0.00940 2.13761 A18 1.48937 -0.00053 0.00000 -0.00645 -0.00653 1.48284 A19 1.75934 -0.00112 0.00000 0.00022 -0.00023 1.75911 A20 2.03257 -0.00011 0.00000 -0.00224 -0.00376 2.02881 A21 1.67758 -0.00158 0.00000 -0.00623 -0.00645 1.67113 A22 1.82905 0.00096 0.00000 0.01521 0.01524 1.84429 A23 1.69399 -0.00035 0.00000 -0.00460 -0.00472 1.68928 A24 0.62634 -0.00127 0.00000 -0.02391 -0.02378 0.60256 A25 1.39945 0.00146 0.00000 0.02259 0.02262 1.42207 A26 1.86619 -0.00042 0.00000 -0.00328 -0.00377 1.86243 A27 1.25904 -0.00277 0.00000 -0.05423 -0.05407 1.20496 A28 1.91110 0.00058 0.00000 0.01107 0.01093 1.92203 A29 1.89288 -0.00089 0.00000 -0.01992 -0.01996 1.87292 A30 2.06771 0.00003 0.00000 0.00062 0.00059 2.06830 A31 2.06095 0.00019 0.00000 0.00008 0.00009 2.06103 A32 2.13294 -0.00065 0.00000 -0.00916 -0.00998 2.12296 A33 1.43755 -0.00041 0.00000 0.00672 0.00674 1.44429 A34 2.21394 0.00271 0.00000 0.02555 0.02569 2.23963 A35 2.09338 -0.00026 0.00000 -0.00858 -0.00899 2.08439 A36 2.06987 -0.00072 0.00000 0.00161 0.00096 2.07082 A37 2.05788 -0.00029 0.00000 -0.01320 -0.01378 2.04410 A38 1.03313 -0.00327 0.00000 -0.03033 -0.03051 1.00262 A39 1.67300 -0.00074 0.00000 -0.00093 -0.00129 1.67171 A40 1.74494 -0.00080 0.00000 -0.00632 -0.00668 1.73826 A41 1.46436 -0.00060 0.00000 -0.00496 -0.00441 1.45995 A42 1.44209 -0.00050 0.00000 0.00163 0.00189 1.44398 A43 2.10331 -0.00013 0.00000 -0.00731 -0.00795 2.09536 A44 2.10854 -0.00026 0.00000 -0.00202 -0.00252 2.10602 A45 2.03287 -0.00040 0.00000 -0.00540 -0.00570 2.02717 D1 0.25749 0.00283 0.00000 0.02861 0.02863 0.28612 D2 3.01884 -0.00185 0.00000 -0.04153 -0.04134 2.97750 D3 -1.59945 0.00139 0.00000 0.00207 0.00217 -1.59728 D4 3.08189 0.00062 0.00000 0.01326 0.01315 3.09504 D5 -0.43994 -0.00406 0.00000 -0.05688 -0.05682 -0.49676 D6 1.22495 -0.00082 0.00000 -0.01328 -0.01331 1.21164 D7 1.80711 0.00154 0.00000 0.03002 0.02995 1.83707 D8 -1.71472 -0.00314 0.00000 -0.04012 -0.04001 -1.75474 D9 -0.04983 0.00010 0.00000 0.00347 0.00349 -0.04634 D10 1.36771 0.00150 0.00000 0.03184 0.03166 1.39937 D11 -2.15412 -0.00318 0.00000 -0.03830 -0.03831 -2.19243 D12 -0.48923 0.00005 0.00000 0.00530 0.00520 -0.48403 D13 -3.10601 0.00070 0.00000 0.03186 0.03174 -3.07427 D14 -0.15521 -0.00111 0.00000 -0.06207 -0.06223 -0.21744 D15 1.88567 0.00174 0.00000 0.02845 0.02829 1.91396 D16 1.37057 0.00331 0.00000 0.04073 0.04134 1.41191 D17 0.35569 0.00294 0.00000 0.04620 0.04611 0.40181 D18 -2.97669 0.00114 0.00000 -0.04773 -0.04785 -3.02454 D19 -0.93580 0.00398 0.00000 0.04280 0.04266 -0.89314 D20 -1.45091 0.00556 0.00000 0.05508 0.05572 -1.39519 D21 1.23503 -0.00102 0.00000 0.01117 0.01110 1.24613 D22 -2.09735 -0.00282 0.00000 -0.08276 -0.08287 -2.18022 D23 -0.05647 0.00002 0.00000 0.00777 0.00765 -0.04882 D24 -0.57157 0.00160 0.00000 0.02005 0.02070 -0.55087 D25 1.58705 -0.00123 0.00000 0.01112 0.01100 1.59806 D26 -1.74533 -0.00303 0.00000 -0.08281 -0.08296 -1.82829 D27 0.29556 -0.00019 0.00000 0.00772 0.00755 0.30311 D28 -0.21955 0.00139 0.00000 0.02000 0.02061 -0.19894 D29 -2.03946 -0.00062 0.00000 -0.01417 -0.01431 -2.05378 D30 2.11567 -0.00080 0.00000 -0.01639 -0.01656 2.09911 D31 2.24800 -0.00014 0.00000 -0.00636 -0.00639 2.24161 D32 0.11996 -0.00032 0.00000 -0.00859 -0.00864 0.11132 D33 0.10173 0.00008 0.00000 -0.01251 -0.01249 0.08924 D34 -2.02631 -0.00010 0.00000 -0.01473 -0.01474 -2.04106 D35 0.11117 -0.00022 0.00000 -0.00761 -0.00767 0.10350 D36 -2.05684 -0.00049 0.00000 -0.01255 -0.01265 -2.06949 D37 2.17789 -0.00001 0.00000 0.00016 0.00054 2.17843 D38 2.23304 0.00021 0.00000 -0.00989 -0.00985 2.22319 D39 0.10418 0.00002 0.00000 -0.01350 -0.01340 0.09078 D40 -0.99265 -0.00095 0.00000 -0.01997 -0.02069 -1.01335 D41 -3.05622 -0.00018 0.00000 -0.01280 -0.01308 -3.06930 D42 -3.11899 -0.00017 0.00000 -0.01336 -0.01323 -3.13223 D43 1.10063 0.00061 0.00000 -0.00619 -0.00562 1.09501 D44 -2.99119 0.00012 0.00000 -0.01750 -0.01781 -3.00900 D45 -0.05599 0.00010 0.00000 0.00764 0.00753 -0.04846 D46 2.18490 0.00300 0.00000 0.03979 0.03965 2.22455 D47 -1.33538 -0.00079 0.00000 -0.02204 -0.02214 -1.35752 D48 -0.46189 0.00067 0.00000 0.01717 0.01689 -0.44499 D49 1.77901 0.00357 0.00000 0.04932 0.04901 1.82802 D50 -1.74128 -0.00022 0.00000 -0.01251 -0.01278 -1.75406 D51 0.19611 -0.00079 0.00000 -0.00990 -0.01014 0.18597 D52 2.43701 0.00210 0.00000 0.02225 0.02198 2.45899 D53 -1.08328 -0.00169 0.00000 -0.03958 -0.03981 -1.12309 D54 -1.99494 -0.00083 0.00000 -0.00775 -0.00781 -2.00275 D55 0.24595 0.00207 0.00000 0.02440 0.02430 0.27026 D56 3.00885 -0.00172 0.00000 -0.03743 -0.03749 2.97136 D57 0.92055 -0.00302 0.00000 -0.05139 -0.05130 0.86925 D58 -3.12174 -0.00012 0.00000 -0.01925 -0.01919 -3.14092 D59 -0.35883 -0.00391 0.00000 -0.08108 -0.08098 -0.43982 D60 2.06982 0.00161 0.00000 0.03544 0.03562 2.10544 D61 -1.37654 -0.00154 0.00000 -0.02232 -0.02206 -1.39860 D62 -3.02698 0.00138 0.00000 0.02570 0.02557 -3.00141 D63 -0.19016 -0.00176 0.00000 -0.03206 -0.03211 -0.22227 D64 0.33987 0.00359 0.00000 0.06911 0.06882 0.40869 D65 -3.10649 0.00044 0.00000 0.01135 0.01114 -3.09535 D66 -0.06511 0.00023 0.00000 0.00524 0.00523 -0.05988 D67 -1.87835 -0.00105 0.00000 -0.01671 -0.01658 -1.89493 D68 1.63938 0.00281 0.00000 0.04155 0.04116 1.68053 Item Value Threshold Converged? Maximum Force 0.011459 0.000450 NO RMS Force 0.002336 0.000300 NO Maximum Displacement 0.133410 0.001800 NO RMS Displacement 0.022385 0.001200 NO Predicted change in Energy=-8.840991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188323 0.537186 -0.194498 2 1 0 0.135465 1.606308 -0.291314 3 6 0 -0.908304 -0.143821 0.318350 4 1 0 -1.867689 0.337116 0.364364 5 1 0 -0.925874 -1.216423 0.278096 6 6 0 1.414263 -0.078190 -0.191961 7 1 0 1.465261 -1.147021 -0.158176 8 1 0 2.305806 0.425785 -0.472652 9 6 0 0.941934 -0.513492 2.256178 10 1 0 1.083283 -1.570982 2.395877 11 6 0 -0.355319 -0.009915 2.265494 12 1 0 -1.152793 -0.614730 2.651951 13 1 0 -0.494016 1.053339 2.286123 14 6 0 1.993454 0.219409 1.774355 15 1 0 1.932997 1.289439 1.743995 16 1 0 2.980992 -0.199973 1.735454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074797 0.000000 3 C 1.389019 2.126992 0.000000 4 H 2.139986 2.460363 1.074168 0.000000 5 H 2.130710 3.068953 1.073501 1.818775 0.000000 6 C 1.371722 2.117245 2.378874 3.354576 2.644384 7 H 2.113870 3.060540 2.620554 3.685684 2.431600 8 H 2.138578 2.477277 3.358666 4.257525 3.701922 9 C 2.770860 3.410815 2.704665 3.492346 2.809916 10 H 3.457653 4.267848 3.212370 4.059079 2.940650 11 C 2.578066 3.064362 2.028569 2.453974 2.393940 12 H 3.350787 3.905820 2.393162 2.578788 2.459414 13 H 2.624020 2.710204 2.340290 2.468423 3.061127 14 C 2.689955 3.105253 3.266815 4.112220 3.580905 15 H 2.714319 2.733864 3.487075 4.153976 4.074475 16 H 3.473775 3.932869 4.139802 5.067352 4.291930 6 7 8 9 10 6 C 0.000000 7 H 1.070581 0.000000 8 H 1.061898 1.810837 0.000000 9 C 2.531001 2.550360 3.192006 0.000000 10 H 3.005808 2.617029 3.702715 1.076002 0.000000 11 C 3.029054 3.237546 3.843029 1.391597 2.126853 12 H 3.868525 3.877417 4.775744 2.134190 2.445409 13 H 3.326077 3.828179 3.980411 2.125514 3.063817 14 C 2.071334 2.425036 2.277981 1.369303 2.102427 15 H 2.426401 3.126239 2.407989 2.120164 3.054336 16 H 2.486845 2.603877 2.392317 2.127723 2.432514 11 12 13 14 15 11 C 0.000000 12 H 1.072900 0.000000 13 H 1.072461 1.830375 0.000000 14 C 2.410506 3.371177 2.672985 0.000000 15 H 2.682662 3.737960 2.498007 1.072166 0.000000 16 H 3.383495 4.254430 3.734931 1.073605 1.821185 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 1.009491 -0.905155 0.323417 2 1 0 1.180098 -1.131217 1.360228 3 6 0 1.599116 0.228770 -0.220580 4 1 0 2.408674 0.713755 0.292491 5 1 0 1.561846 0.381670 -1.282483 6 6 0 -0.058492 -1.474473 -0.322270 7 1 0 -0.193157 -1.299111 -1.369770 8 1 0 -0.615559 -2.276481 0.094967 9 6 0 -1.028705 0.863132 -0.306332 10 1 0 -1.295820 1.073895 -1.327120 11 6 0 0.084692 1.499661 0.233782 12 1 0 0.498554 2.353342 -0.267279 13 1 0 0.262571 1.417933 1.288226 14 6 0 -1.593986 -0.229140 0.295655 15 1 0 -1.453204 -0.396703 1.345246 16 1 0 -2.426701 -0.733856 -0.156534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7383036 4.0496554 2.5536618 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8482158673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.607623293 A.U. after 13 cycles Convg = 0.3135D-08 -V/T = 2.0010 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 0.003003261 -0.003594040 -0.020951967 2 1 -0.000341030 -0.000177831 -0.002352059 3 6 0.007923791 0.003590266 0.018149347 4 1 -0.001008763 -0.001369888 -0.001922973 5 1 -0.002439809 0.000262532 -0.004859617 6 6 0.001459112 0.009505008 0.000389359 7 1 0.001784040 -0.001052236 -0.005629097 8 1 0.004231402 0.002648880 -0.016407679 9 6 -0.000736756 -0.001309315 0.026499591 10 1 -0.000468262 0.000337908 0.001331208 11 6 -0.005801537 -0.005700568 -0.014638572 12 1 -0.000195835 0.003103927 0.007141400 13 1 -0.001574327 -0.000242709 0.009962411 14 6 -0.008521054 -0.006956389 -0.000533314 15 1 0.002172970 0.000364305 0.002526372 16 1 0.000512796 0.000590151 0.001295592 ------------------------------------------------------------------- Cartesian Forces: Max 0.026499591 RMS 0.007380924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008324721 RMS 0.001808715 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 --- -0.07501 0.00400 0.00505 0.00697 0.00909 Eigenvalues --- 0.01048 0.01359 0.01457 0.01574 0.01794 Eigenvalues --- 0.01890 0.01940 0.02254 0.02456 0.02819 Eigenvalues --- 0.03441 0.04711 0.05102 0.05667 0.06462 Eigenvalues --- 0.06981 0.07262 0.07759 0.08237 0.08486 Eigenvalues --- 0.09026 0.10202 0.12961 0.22142 0.28598 Eigenvalues --- 0.29991 0.31044 0.31766 0.35730 0.39002 Eigenvalues --- 0.39212 0.39782 0.39894 0.40365 0.40468 Eigenvalues --- 0.43066 0.50844 Eigenvectors required to have negative eigenvalues: R12 D18 R8 D58 R15 1 0.41517 0.28540 -0.26864 0.20231 0.20209 D14 R3 R18 A6 A12 1 0.19164 -0.19038 -0.18424 -0.16952 0.16588 RFO step: Lambda0=6.776087615D-04 Lambda=-1.33909609D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.02204306 RMS(Int)= 0.00066772 Iteration 2 RMS(Cart)= 0.00042393 RMS(Int)= 0.00042411 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00042411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03107 0.00005 0.00000 0.00053 0.00053 2.03160 R2 2.62487 0.00084 0.00000 -0.00127 -0.00107 2.62380 R3 2.59218 -0.00246 0.00000 0.01246 0.01239 2.60457 R4 4.87184 0.00440 0.00000 0.05667 0.05669 4.92853 R5 4.95868 0.00529 0.00000 0.09397 0.09382 5.05250 R6 2.02988 0.00021 0.00000 0.00126 0.00126 2.03114 R7 2.02862 -0.00004 0.00000 0.00073 0.00073 2.02935 R8 4.52242 0.00039 0.00000 0.03430 0.03467 4.55709 R9 2.02310 0.00097 0.00000 0.00026 0.00001 2.02311 R10 2.00670 0.00041 0.00000 0.00612 0.00706 2.01376 R11 4.78290 0.00565 0.00000 0.07316 0.07351 4.85641 R12 3.91425 0.00031 0.00000 -0.06322 -0.06352 3.85073 R13 4.81948 0.00487 0.00000 0.09619 0.09635 4.91584 R14 6.03202 0.00832 0.00000 0.18785 0.18676 6.21878 R15 4.30476 0.00668 0.00000 0.10899 0.10919 4.41395 R16 2.03335 -0.00022 0.00000 -0.00001 -0.00001 2.03334 R17 2.62974 0.00108 0.00000 -0.00190 -0.00185 2.62789 R18 2.58761 -0.00276 0.00000 0.01266 0.01350 2.60111 R19 2.02749 -0.00037 0.00000 0.00231 0.00210 2.02959 R20 2.02666 -0.00052 0.00000 0.00085 0.00082 2.02748 R21 2.02610 0.00017 0.00000 0.00071 0.00071 2.02681 R22 2.02882 0.00019 0.00000 0.00107 0.00107 2.02988 A1 2.07387 -0.00021 0.00000 0.00067 0.00088 2.07475 A2 2.08331 -0.00004 0.00000 -0.00652 -0.00650 2.07681 A3 1.86155 0.00055 0.00000 0.01634 0.01627 1.87782 A4 1.44718 0.00105 0.00000 0.02250 0.02248 1.46966 A5 2.07712 -0.00026 0.00000 0.00256 0.00223 2.07935 A6 0.89844 -0.00306 0.00000 -0.02442 -0.02445 0.87399 A7 1.09517 -0.00288 0.00000 -0.02273 -0.02276 1.07241 A8 1.66242 0.00093 0.00000 0.00168 0.00176 1.66417 A9 1.89536 0.00036 0.00000 -0.00927 -0.00917 1.88619 A10 2.09605 -0.00015 0.00000 -0.00577 -0.00613 2.08993 A11 2.08168 -0.00045 0.00000 -0.00311 -0.00363 2.07805 A12 2.13786 0.00342 0.00000 0.03017 0.03011 2.16797 A13 2.02011 -0.00070 0.00000 -0.01176 -0.01212 2.00798 A14 1.52587 -0.00110 0.00000 0.00091 0.00098 1.52684 A15 1.40837 0.00032 0.00000 0.01174 0.01165 1.42002 A16 2.08348 0.00001 0.00000 -0.00454 -0.00547 2.07800 A17 2.13761 -0.00027 0.00000 -0.01497 -0.01702 2.12059 A18 1.48284 -0.00017 0.00000 -0.00351 -0.00361 1.47923 A19 1.75911 -0.00080 0.00000 0.00415 0.00356 1.76268 A20 2.02881 -0.00015 0.00000 -0.00651 -0.00879 2.02002 A21 1.67113 -0.00113 0.00000 0.00157 0.00150 1.67262 A22 1.84429 0.00081 0.00000 0.01496 0.01500 1.85929 A23 1.68928 -0.00044 0.00000 -0.00145 -0.00156 1.68771 A24 0.60256 -0.00079 0.00000 -0.02294 -0.02286 0.57971 A25 1.42207 0.00107 0.00000 0.02226 0.02232 1.44439 A26 1.86243 -0.00047 0.00000 -0.00009 -0.00063 1.86180 A27 1.20496 -0.00188 0.00000 -0.05433 -0.05410 1.15086 A28 1.92203 0.00058 0.00000 0.01220 0.01198 1.93401 A29 1.87292 -0.00081 0.00000 -0.01826 -0.01831 1.85461 A30 2.06830 -0.00002 0.00000 -0.00011 -0.00013 2.06817 A31 2.06103 0.00026 0.00000 0.00011 0.00019 2.06123 A32 2.12296 -0.00062 0.00000 -0.00930 -0.01008 2.11288 A33 1.44429 -0.00031 0.00000 0.00500 0.00496 1.44925 A34 2.23963 0.00203 0.00000 0.01809 0.01820 2.25783 A35 2.08439 -0.00004 0.00000 -0.00442 -0.00466 2.07973 A36 2.07082 -0.00063 0.00000 0.00201 0.00154 2.07237 A37 2.04410 -0.00050 0.00000 -0.01641 -0.01671 2.02739 A38 1.00262 -0.00236 0.00000 -0.02292 -0.02301 0.97962 A39 1.67171 -0.00044 0.00000 0.00796 0.00756 1.67927 A40 1.73826 -0.00041 0.00000 0.00017 -0.00007 1.73819 A41 1.45995 -0.00037 0.00000 0.00195 0.00262 1.46258 A42 1.44398 -0.00007 0.00000 0.01138 0.01171 1.45569 A43 2.09536 0.00003 0.00000 -0.00819 -0.00918 2.08617 A44 2.10602 -0.00038 0.00000 -0.00627 -0.00722 2.09880 A45 2.02717 -0.00053 0.00000 -0.00854 -0.00909 2.01808 D1 0.28612 0.00197 0.00000 0.01653 0.01656 0.30268 D2 2.97750 -0.00145 0.00000 -0.03780 -0.03767 2.93984 D3 -1.59728 0.00089 0.00000 -0.00441 -0.00434 -1.60162 D4 3.09504 0.00028 0.00000 0.00445 0.00433 3.09938 D5 -0.49676 -0.00314 0.00000 -0.04989 -0.04989 -0.54665 D6 1.21164 -0.00080 0.00000 -0.01650 -0.01656 1.19508 D7 1.83707 0.00117 0.00000 0.02501 0.02497 1.86203 D8 -1.75474 -0.00225 0.00000 -0.02932 -0.02926 -1.78399 D9 -0.04634 0.00009 0.00000 0.00406 0.00407 -0.04227 D10 1.39937 0.00114 0.00000 0.02822 0.02810 1.42747 D11 -2.19243 -0.00228 0.00000 -0.02611 -0.02613 -2.21856 D12 -0.48403 0.00007 0.00000 0.00728 0.00720 -0.47683 D13 -3.07427 0.00084 0.00000 0.04502 0.04483 -3.02945 D14 -0.21744 -0.00086 0.00000 -0.06480 -0.06482 -0.28226 D15 1.91396 0.00125 0.00000 0.02846 0.02825 1.94221 D16 1.41191 0.00268 0.00000 0.04204 0.04263 1.45454 D17 0.40181 0.00257 0.00000 0.05578 0.05564 0.45745 D18 -3.02454 0.00087 0.00000 -0.05405 -0.05400 -3.07855 D19 -0.89314 0.00298 0.00000 0.03921 0.03906 -0.85408 D20 -1.39519 0.00441 0.00000 0.05280 0.05345 -1.34175 D21 1.24613 -0.00040 0.00000 0.02659 0.02646 1.27259 D22 -2.18022 -0.00211 0.00000 -0.08324 -0.08319 -2.26341 D23 -0.04882 0.00001 0.00000 0.01002 0.00988 -0.03894 D24 -0.55087 0.00144 0.00000 0.02360 0.02426 -0.52661 D25 1.59806 -0.00061 0.00000 0.02566 0.02546 1.62352 D26 -1.82829 -0.00232 0.00000 -0.08417 -0.08419 -1.91248 D27 0.30311 -0.00021 0.00000 0.00909 0.00888 0.31199 D28 -0.19894 0.00123 0.00000 0.02268 0.02326 -0.17568 D29 -2.05378 -0.00046 0.00000 -0.01554 -0.01568 -2.06945 D30 2.09911 -0.00084 0.00000 -0.02021 -0.02033 2.07878 D31 2.24161 0.00014 0.00000 -0.00495 -0.00501 2.23660 D32 0.11132 -0.00024 0.00000 -0.00962 -0.00966 0.10165 D33 0.08924 0.00005 0.00000 -0.01700 -0.01700 0.07224 D34 -2.04106 -0.00033 0.00000 -0.02167 -0.02166 -2.06271 D35 0.10350 -0.00018 0.00000 -0.00851 -0.00858 0.09492 D36 -2.06949 -0.00049 0.00000 -0.01356 -0.01367 -2.08316 D37 2.17843 0.00004 0.00000 0.00020 0.00038 2.17881 D38 2.22319 0.00007 0.00000 -0.01354 -0.01348 2.20971 D39 0.09078 0.00002 0.00000 -0.01757 -0.01752 0.07326 D40 -1.01335 -0.00091 0.00000 -0.02416 -0.02513 -1.03848 D41 -3.06930 -0.00017 0.00000 -0.01730 -0.01757 -3.08687 D42 -3.13223 -0.00041 0.00000 -0.02084 -0.02068 3.13028 D43 1.09501 0.00032 0.00000 -0.01398 -0.01312 1.08189 D44 -3.00900 0.00000 0.00000 -0.02588 -0.02633 -3.03533 D45 -0.04846 0.00008 0.00000 0.00974 0.00964 -0.03881 D46 2.22455 0.00229 0.00000 0.03303 0.03297 2.25752 D47 -1.35752 -0.00074 0.00000 -0.01773 -0.01778 -1.37530 D48 -0.44499 0.00040 0.00000 0.01897 0.01870 -0.42630 D49 1.82802 0.00262 0.00000 0.04227 0.04202 1.87004 D50 -1.75406 -0.00042 0.00000 -0.00850 -0.00873 -1.76278 D51 0.18597 -0.00054 0.00000 -0.00665 -0.00704 0.17893 D52 2.45899 0.00167 0.00000 0.01665 0.01628 2.47527 D53 -1.12309 -0.00136 0.00000 -0.03412 -0.03447 -1.15756 D54 -2.00275 -0.00060 0.00000 -0.00710 -0.00719 -2.00994 D55 0.27026 0.00161 0.00000 0.01620 0.01614 0.28639 D56 2.97136 -0.00142 0.00000 -0.03457 -0.03461 2.93675 D57 0.86925 -0.00217 0.00000 -0.04679 -0.04672 0.82253 D58 -3.14092 0.00004 0.00000 -0.02349 -0.02340 3.11886 D59 -0.43982 -0.00299 0.00000 -0.07426 -0.07415 -0.51396 D60 2.10544 0.00156 0.00000 0.04686 0.04696 2.15240 D61 -1.39860 -0.00137 0.00000 -0.02844 -0.02807 -1.42667 D62 -3.00141 0.00140 0.00000 0.03566 0.03544 -2.96597 D63 -0.22227 -0.00153 0.00000 -0.03964 -0.03959 -0.26185 D64 0.40869 0.00300 0.00000 0.07521 0.07486 0.48355 D65 -3.09535 0.00008 0.00000 -0.00008 -0.00017 -3.09551 D66 -0.05988 0.00017 0.00000 0.00593 0.00589 -0.05399 D67 -1.89493 -0.00095 0.00000 -0.01174 -0.01171 -1.90665 D68 1.68053 0.00207 0.00000 0.03376 0.03333 1.71386 Item Value Threshold Converged? Maximum Force 0.008325 0.000450 NO RMS Force 0.001809 0.000300 NO Maximum Displacement 0.131996 0.001800 NO RMS Displacement 0.022117 0.001200 NO Predicted change in Energy=-6.261622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196824 0.538768 -0.206315 2 1 0 0.134599 1.605468 -0.324933 3 6 0 -0.888152 -0.140456 0.331537 4 1 0 -1.852547 0.333204 0.360863 5 1 0 -0.909696 -1.212909 0.280412 6 6 0 1.437906 -0.060528 -0.192010 7 1 0 1.499182 -1.129274 -0.178620 8 1 0 2.306066 0.448423 -0.542501 9 6 0 0.927056 -0.518927 2.284540 10 1 0 1.064307 -1.575481 2.434959 11 6 0 -0.367926 -0.012159 2.279551 12 1 0 -1.165219 -0.609584 2.680691 13 1 0 -0.506000 1.050968 2.321961 14 6 0 1.973832 0.202102 1.756351 15 1 0 1.925970 1.273532 1.746536 16 1 0 2.961582 -0.219109 1.728615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075077 0.000000 3 C 1.388453 2.127256 0.000000 4 H 2.136321 2.457177 1.074835 0.000000 5 H 2.128300 3.065981 1.073887 1.812707 0.000000 6 C 1.378277 2.119391 2.385589 3.359728 2.657517 7 H 2.116428 3.059788 2.633891 3.696480 2.453650 8 H 2.137776 2.470093 3.363591 4.257159 3.711918 9 C 2.802913 3.456933 2.693035 3.486094 2.805672 10 H 3.492693 4.312747 3.208703 4.056228 2.944523 11 C 2.608064 3.106861 2.020360 2.450457 2.394133 12 H 3.392444 3.953448 2.411508 2.596703 2.488097 13 H 2.673666 2.779188 2.351025 2.484810 3.075066 14 C 2.668925 3.111905 3.215337 4.075015 3.534881 15 H 2.709880 2.758654 3.452660 4.132976 4.046345 16 H 3.458645 3.941823 4.096152 5.035040 4.251085 6 7 8 9 10 6 C 0.000000 7 H 1.070584 0.000000 8 H 1.065635 1.809032 0.000000 9 C 2.569903 2.601348 3.290836 0.000000 10 H 3.055425 2.686822 3.808336 1.075997 0.000000 11 C 3.061370 3.282780 3.914889 1.390617 2.125892 12 H 3.915371 3.942686 4.853675 2.131377 2.442156 13 H 3.366637 3.876482 4.059054 2.125939 3.062166 14 C 2.037720 2.396240 2.335760 1.376447 2.108920 15 H 2.403307 3.108352 2.462716 2.121364 3.055039 16 H 2.456733 2.569934 2.456272 2.130315 2.436866 11 12 13 14 15 11 C 0.000000 12 H 1.074013 0.000000 13 H 1.072894 1.822276 0.000000 14 C 2.409041 3.371480 2.681427 0.000000 15 H 2.683108 3.738211 2.509009 1.072544 0.000000 16 H 3.381122 4.253164 3.740224 1.074169 1.816808 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 1.078585 -0.846005 0.310819 2 1 0 1.295339 -1.071637 1.339361 3 6 0 1.554514 0.340972 -0.229902 4 1 0 2.344638 0.874180 0.266752 5 1 0 1.505890 0.486500 -1.292771 6 6 0 0.031364 -1.493376 -0.308767 7 1 0 -0.121474 -1.348648 -1.358455 8 1 0 -0.400653 -2.375505 0.104494 9 6 0 -1.095452 0.816275 -0.294742 10 1 0 -1.389965 1.019378 -1.309524 11 6 0 -0.019401 1.518520 0.237030 12 1 0 0.317939 2.411136 -0.255863 13 1 0 0.160272 1.464777 1.293406 14 6 0 -1.543130 -0.346671 0.289848 15 1 0 -1.402844 -0.497207 1.342468 16 1 0 -2.348022 -0.901266 -0.155586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6662666 4.0938357 2.5401891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.5009343818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.613775026 A.U. after 14 cycles Convg = 0.5101D-08 -V/T = 2.0012 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 0.000997978 -0.003445897 -0.014006969 2 1 -0.000505556 -0.000259660 -0.002008733 3 6 0.004872349 0.003221540 0.010145229 4 1 -0.000611767 -0.000878801 -0.000988009 5 1 -0.001526115 0.000318874 -0.002830327 6 6 0.001791287 0.007478573 0.001923338 7 1 0.001405873 -0.001445947 -0.004957983 8 1 0.002855731 0.001835470 -0.010903184 9 6 -0.001453545 -0.000736360 0.017820692 10 1 -0.000415726 0.000301793 0.001066681 11 6 -0.002472199 -0.004596540 -0.008325036 12 1 -0.000293605 0.002422216 0.004608447 13 1 -0.001201650 -0.000263198 0.006765843 14 6 -0.006178799 -0.004974487 -0.001862142 15 1 0.002165945 0.000403712 0.002101045 16 1 0.000569799 0.000618710 0.001451108 ------------------------------------------------------------------- Cartesian Forces: Max 0.017820692 RMS 0.004907592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005643887 RMS 0.001201356 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 --- -0.07436 0.00396 0.00503 0.00695 0.00916 Eigenvalues --- 0.01035 0.01410 0.01534 0.01569 0.01784 Eigenvalues --- 0.01886 0.01958 0.02242 0.02439 0.02833 Eigenvalues --- 0.03386 0.04657 0.05006 0.05598 0.06418 Eigenvalues --- 0.06919 0.07187 0.07697 0.08133 0.08392 Eigenvalues --- 0.08905 0.10076 0.12651 0.22059 0.28065 Eigenvalues --- 0.29910 0.30994 0.31399 0.35287 0.38999 Eigenvalues --- 0.39193 0.39781 0.39892 0.40364 0.40465 Eigenvalues --- 0.43014 0.50770 Eigenvectors required to have negative eigenvalues: R12 D18 R8 R15 D58 1 0.41773 0.28231 -0.27010 0.20659 0.19981 R3 D14 R18 A6 A12 1 -0.19040 0.18856 -0.18829 -0.17038 0.16840 RFO step: Lambda0=1.858584202D-04 Lambda=-7.73108561D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.02251460 RMS(Int)= 0.00063526 Iteration 2 RMS(Cart)= 0.00042152 RMS(Int)= 0.00041853 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00041853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03160 -0.00001 0.00000 0.00070 0.00070 2.03230 R2 2.62380 0.00015 0.00000 -0.00132 -0.00112 2.62267 R3 2.60457 -0.00096 0.00000 0.01150 0.01140 2.61596 R4 4.92853 0.00315 0.00000 0.06618 0.06617 4.99469 R5 5.05250 0.00371 0.00000 0.10412 0.10400 5.15650 R6 2.03114 0.00013 0.00000 0.00118 0.00118 2.03232 R7 2.02935 -0.00015 0.00000 0.00033 0.00033 2.02968 R8 4.55709 0.00084 0.00000 0.04479 0.04516 4.60225 R9 2.02311 0.00117 0.00000 0.00177 0.00161 2.02472 R10 2.01376 0.00045 0.00000 0.00815 0.00884 2.02260 R11 4.85641 0.00377 0.00000 0.07393 0.07410 4.93051 R12 3.85073 0.00019 0.00000 -0.04563 -0.04588 3.80485 R13 4.91584 0.00374 0.00000 0.11944 0.11947 5.03530 R14 6.21878 0.00564 0.00000 0.16971 0.16891 6.38769 R15 4.41395 0.00428 0.00000 0.10332 0.10358 4.51753 R16 2.03334 -0.00020 0.00000 -0.00002 -0.00002 2.03332 R17 2.62789 0.00022 0.00000 -0.00220 -0.00211 2.62578 R18 2.60111 -0.00130 0.00000 0.01240 0.01308 2.61419 R19 2.02959 -0.00053 0.00000 0.00075 0.00054 2.03013 R20 2.02748 -0.00038 0.00000 0.00042 0.00040 2.02787 R21 2.02681 0.00029 0.00000 0.00150 0.00150 2.02831 R22 2.02988 0.00024 0.00000 0.00166 0.00166 2.03154 A1 2.07475 -0.00023 0.00000 -0.00139 -0.00108 2.07367 A2 2.07681 -0.00005 0.00000 -0.00714 -0.00712 2.06969 A3 1.87782 0.00041 0.00000 0.01783 0.01776 1.89558 A4 1.46966 0.00077 0.00000 0.02497 0.02494 1.49460 A5 2.07935 -0.00006 0.00000 0.00530 0.00487 2.08422 A6 0.87399 -0.00176 0.00000 -0.02276 -0.02275 0.85124 A7 1.07241 -0.00176 0.00000 -0.02233 -0.02230 1.05011 A8 1.66417 0.00036 0.00000 0.00021 0.00027 1.66445 A9 1.88619 -0.00003 0.00000 -0.01233 -0.01223 1.87395 A10 2.08993 -0.00006 0.00000 -0.00532 -0.00558 2.08434 A11 2.07805 -0.00031 0.00000 -0.00108 -0.00137 2.07668 A12 2.16797 0.00200 0.00000 0.02830 0.02818 2.19615 A13 2.00798 -0.00048 0.00000 -0.01198 -0.01220 1.99578 A14 1.52684 -0.00063 0.00000 0.00036 0.00045 1.52729 A15 1.42002 0.00010 0.00000 0.00411 0.00401 1.42403 A16 2.07800 -0.00019 0.00000 -0.00405 -0.00503 2.07297 A17 2.12059 -0.00013 0.00000 -0.01934 -0.02104 2.09955 A18 1.47923 -0.00010 0.00000 -0.00203 -0.00215 1.47708 A19 1.76268 -0.00038 0.00000 0.00718 0.00649 1.76917 A20 2.02002 -0.00017 0.00000 -0.01297 -0.01551 2.00451 A21 1.67262 -0.00055 0.00000 0.00892 0.00903 1.68165 A22 1.85929 0.00058 0.00000 0.01515 0.01518 1.87447 A23 1.68771 -0.00018 0.00000 0.00043 0.00034 1.68806 A24 0.57971 -0.00040 0.00000 -0.02043 -0.02036 0.55934 A25 1.44439 0.00066 0.00000 0.02300 0.02306 1.46745 A26 1.86180 -0.00020 0.00000 0.00206 0.00161 1.86341 A27 1.15086 -0.00122 0.00000 -0.04964 -0.04941 1.10145 A28 1.93401 0.00043 0.00000 0.01488 0.01459 1.94860 A29 1.85461 -0.00041 0.00000 -0.01620 -0.01619 1.83842 A30 2.06817 -0.00008 0.00000 -0.00175 -0.00170 2.06647 A31 2.06123 0.00014 0.00000 -0.00005 0.00017 2.06139 A32 2.11288 -0.00032 0.00000 -0.00641 -0.00712 2.10576 A33 1.44925 -0.00007 0.00000 0.00311 0.00299 1.45224 A34 2.25783 0.00113 0.00000 0.01655 0.01668 2.27451 A35 2.07973 0.00005 0.00000 -0.00248 -0.00267 2.07706 A36 2.07237 -0.00030 0.00000 0.00173 0.00131 2.07367 A37 2.02739 -0.00055 0.00000 -0.01872 -0.01894 2.00845 A38 0.97962 -0.00136 0.00000 -0.02127 -0.02133 0.95828 A39 1.67927 -0.00010 0.00000 0.01340 0.01296 1.69224 A40 1.73819 -0.00001 0.00000 0.00936 0.00935 1.74755 A41 1.46258 -0.00013 0.00000 0.00451 0.00526 1.46784 A42 1.45569 0.00019 0.00000 0.02394 0.02420 1.47989 A43 2.08617 0.00003 0.00000 -0.00738 -0.00850 2.07768 A44 2.09880 -0.00027 0.00000 -0.01068 -0.01195 2.08685 A45 2.01808 -0.00065 0.00000 -0.01354 -0.01431 2.00377 D1 0.30268 0.00098 0.00000 0.00998 0.01000 0.31268 D2 2.93984 -0.00098 0.00000 -0.03360 -0.03351 2.90633 D3 -1.60162 0.00028 0.00000 -0.00946 -0.00943 -1.61105 D4 3.09938 -0.00013 0.00000 -0.00172 -0.00190 3.09748 D5 -0.54665 -0.00210 0.00000 -0.04531 -0.04541 -0.59206 D6 1.19508 -0.00083 0.00000 -0.02116 -0.02133 1.17375 D7 1.86203 0.00078 0.00000 0.02369 0.02368 1.88572 D8 -1.78399 -0.00119 0.00000 -0.01990 -0.01983 -1.80382 D9 -0.04227 0.00008 0.00000 0.00425 0.00425 -0.03802 D10 1.42747 0.00076 0.00000 0.02752 0.02743 1.45490 D11 -2.21856 -0.00121 0.00000 -0.01607 -0.01608 -2.23464 D12 -0.47683 0.00006 0.00000 0.00808 0.00800 -0.46883 D13 -3.02945 0.00079 0.00000 0.06155 0.06129 -2.96815 D14 -0.28226 -0.00065 0.00000 -0.04755 -0.04742 -0.32968 D15 1.94221 0.00080 0.00000 0.03121 0.03098 1.97318 D16 1.45454 0.00174 0.00000 0.04784 0.04824 1.50278 D17 0.45745 0.00195 0.00000 0.07212 0.07197 0.52942 D18 -3.07855 0.00050 0.00000 -0.03698 -0.03674 -3.11529 D19 -0.85408 0.00196 0.00000 0.04178 0.04165 -0.81243 D20 -1.34175 0.00289 0.00000 0.05842 0.05891 -1.28283 D21 1.27259 0.00009 0.00000 0.04259 0.04241 1.31500 D22 -2.26341 -0.00136 0.00000 -0.06652 -0.06630 -2.32970 D23 -0.03894 0.00010 0.00000 0.01224 0.01210 -0.02684 D24 -0.52661 0.00104 0.00000 0.02888 0.02936 -0.49725 D25 1.62352 -0.00009 0.00000 0.04129 0.04102 1.66454 D26 -1.91248 -0.00154 0.00000 -0.06782 -0.06768 -1.98016 D27 0.31199 -0.00009 0.00000 0.01094 0.01071 0.32270 D28 -0.17568 0.00085 0.00000 0.02758 0.02797 -0.14771 D29 -2.06945 -0.00036 0.00000 -0.01950 -0.01967 -2.08912 D30 2.07878 -0.00078 0.00000 -0.02514 -0.02525 2.05353 D31 2.23660 0.00024 0.00000 -0.00422 -0.00432 2.23228 D32 0.10165 -0.00019 0.00000 -0.00987 -0.00990 0.09175 D33 0.07224 -0.00013 0.00000 -0.02161 -0.02168 0.05055 D34 -2.06271 -0.00056 0.00000 -0.02726 -0.02726 -2.08997 D35 0.09492 -0.00014 0.00000 -0.00878 -0.00885 0.08606 D36 -2.08316 -0.00041 0.00000 -0.01412 -0.01428 -2.09744 D37 2.17881 -0.00003 0.00000 -0.00134 -0.00129 2.17752 D38 2.20971 -0.00012 0.00000 -0.01878 -0.01870 2.19100 D39 0.07326 -0.00015 0.00000 -0.02201 -0.02205 0.05121 D40 -1.03848 -0.00093 0.00000 -0.03333 -0.03426 -1.07274 D41 -3.08687 -0.00024 0.00000 -0.02459 -0.02474 -3.11161 D42 3.13028 -0.00049 0.00000 -0.03337 -0.03324 3.09705 D43 1.08189 0.00020 0.00000 -0.02463 -0.02371 1.05817 D44 -3.03533 -0.00014 0.00000 -0.03927 -0.03995 -3.07528 D45 -0.03881 0.00012 0.00000 0.01202 0.01193 -0.02688 D46 2.25752 0.00144 0.00000 0.03291 0.03286 2.29038 D47 -1.37530 -0.00047 0.00000 -0.01523 -0.01525 -1.39055 D48 -0.42630 0.00021 0.00000 0.02199 0.02177 -0.40453 D49 1.87004 0.00153 0.00000 0.04288 0.04269 1.91273 D50 -1.76278 -0.00038 0.00000 -0.00526 -0.00541 -1.76820 D51 0.17893 -0.00027 0.00000 -0.00093 -0.00134 0.17759 D52 2.47527 0.00105 0.00000 0.01996 0.01958 2.49485 D53 -1.15756 -0.00086 0.00000 -0.02818 -0.02852 -1.18608 D54 -2.00994 -0.00043 0.00000 -0.00570 -0.00579 -2.01574 D55 0.28639 0.00089 0.00000 0.01519 0.01513 0.30152 D56 2.93675 -0.00102 0.00000 -0.03295 -0.03297 2.90378 D57 0.82253 -0.00137 0.00000 -0.03587 -0.03587 0.78665 D58 3.11886 -0.00005 0.00000 -0.01498 -0.01495 3.10391 D59 -0.51396 -0.00196 0.00000 -0.06312 -0.06306 -0.57702 D60 2.15240 0.00136 0.00000 0.05065 0.05061 2.20301 D61 -1.42667 -0.00107 0.00000 -0.03439 -0.03399 -1.46066 D62 -2.96597 0.00121 0.00000 0.04314 0.04285 -2.92312 D63 -0.26185 -0.00123 0.00000 -0.04190 -0.04174 -0.30360 D64 0.48355 0.00217 0.00000 0.07348 0.07316 0.55672 D65 -3.09551 -0.00026 0.00000 -0.01156 -0.01143 -3.10695 D66 -0.05399 0.00014 0.00000 0.00604 0.00598 -0.04801 D67 -1.90665 -0.00073 0.00000 -0.00976 -0.00970 -1.91635 D68 1.71386 0.00106 0.00000 0.03170 0.03130 1.74517 Item Value Threshold Converged? Maximum Force 0.005644 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.118735 0.001800 NO RMS Displacement 0.022560 0.001200 NO Predicted change in Energy=-3.990901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202369 0.536674 -0.223680 2 1 0 0.128241 1.599709 -0.368769 3 6 0 -0.871139 -0.137802 0.340957 4 1 0 -1.839828 0.329141 0.355675 5 1 0 -0.897260 -1.210310 0.289448 6 6 0 1.459667 -0.041872 -0.195571 7 1 0 1.536190 -1.110417 -0.213592 8 1 0 2.301752 0.476352 -0.605333 9 6 0 0.913178 -0.523583 2.309779 10 1 0 1.044791 -1.579313 2.470577 11 6 0 -0.379168 -0.013342 2.295279 12 1 0 -1.175942 -0.600936 2.712413 13 1 0 -0.516474 1.049076 2.358280 14 6 0 1.957356 0.184429 1.742220 15 1 0 1.929454 1.257270 1.759198 16 1 0 2.944595 -0.241041 1.734758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075448 0.000000 3 C 1.387859 2.126361 0.000000 4 H 2.132906 2.452031 1.075459 0.000000 5 H 2.127073 3.062860 1.074063 1.806303 0.000000 6 C 1.384307 2.120726 2.393684 3.365738 2.674995 7 H 2.119456 3.057970 2.654946 3.714013 2.486908 8 H 2.134644 2.458057 3.367474 4.254161 3.725472 9 C 2.836867 3.507009 2.684935 3.482055 2.798396 10 H 3.527902 4.359831 3.206871 4.054138 2.943645 11 C 2.643077 3.155400 2.019133 2.452119 2.392595 12 H 3.437229 4.004674 2.435406 2.619161 2.513913 13 H 2.728701 2.855810 2.367289 2.505992 3.087052 14 C 2.658725 3.131286 3.172972 4.045004 3.493520 15 H 2.726516 2.808893 3.435252 4.127807 4.029818 16 H 3.458341 3.968001 4.063639 5.011754 4.217612 6 7 8 9 10 6 C 0.000000 7 H 1.071434 0.000000 8 H 1.070311 1.804821 0.000000 9 C 2.609115 2.664568 3.380220 0.000000 10 H 3.105510 2.768772 3.907292 1.075985 0.000000 11 C 3.096202 3.341647 3.980035 1.389501 2.123830 12 H 3.964261 4.022032 4.925682 2.128972 2.438721 13 H 3.408439 3.935908 4.129578 2.125915 3.059181 14 C 2.013440 2.383109 2.390572 1.383370 2.115198 15 H 2.393657 3.106847 2.517826 2.123062 3.055305 16 H 2.443532 2.556460 2.530598 2.130055 2.437551 11 12 13 14 15 11 C 0.000000 12 H 1.074299 0.000000 13 H 1.073105 1.811864 0.000000 14 C 2.409218 3.372778 2.692021 0.000000 15 H 2.689158 3.742330 2.526818 1.073338 0.000000 16 H 3.378377 4.250196 3.745955 1.075045 1.809985 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 1.246955 -0.612437 0.297099 2 1 0 1.541573 -0.792580 1.315596 3 6 0 1.428319 0.655472 -0.237380 4 1 0 2.103414 1.340246 0.244223 5 1 0 1.345137 0.789209 -1.299832 6 6 0 0.338766 -1.475162 -0.292141 7 1 0 0.164599 -1.399136 -1.346587 8 1 0 0.170154 -2.447314 0.122655 9 6 0 -1.255392 0.590292 -0.285582 10 1 0 -1.598015 0.735495 -1.295171 11 6 0 -0.343641 1.497678 0.239847 12 1 0 -0.218822 2.449378 -0.242651 13 1 0 -0.164843 1.497286 1.297952 14 6 0 -1.411271 -0.661658 0.281900 15 1 0 -1.267171 -0.776031 1.339354 16 1 0 -2.098440 -1.361663 -0.158001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6212709 4.0966903 2.5176849 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9406772542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.617669983 A.U. after 14 cycles Convg = 0.4813D-08 -V/T = 2.0014 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 -0.001114970 -0.002381506 -0.006483263 2 1 -0.000604508 -0.000321730 -0.001375404 3 6 0.001663663 0.002367836 0.003018900 4 1 -0.000275394 -0.000359065 -0.000300149 5 1 -0.000550971 0.000187941 -0.001217384 6 6 0.002646950 0.004578238 0.002000525 7 1 0.000906065 -0.001394518 -0.003216438 8 1 0.001604948 0.001093984 -0.005279566 9 6 -0.002721575 -0.000558691 0.009573962 10 1 -0.000247392 0.000226384 0.000731461 11 6 0.000815319 -0.002717917 -0.002543425 12 1 -0.000724288 0.001069555 0.002228082 13 1 -0.000711509 0.000095042 0.003366560 14 6 -0.002599688 -0.002622171 -0.002371613 15 1 0.001467490 0.000266323 0.001050646 16 1 0.000445859 0.000470295 0.000817106 ------------------------------------------------------------------- Cartesian Forces: Max 0.009573962 RMS 0.002518031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003172083 RMS 0.000632179 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 --- -0.07428 0.00382 0.00529 0.00693 0.00938 Eigenvalues --- 0.01038 0.01404 0.01557 0.01646 0.01782 Eigenvalues --- 0.01876 0.01990 0.02237 0.02430 0.02806 Eigenvalues --- 0.03333 0.04603 0.04907 0.05525 0.06377 Eigenvalues --- 0.06855 0.07106 0.07629 0.08037 0.08305 Eigenvalues --- 0.08785 0.09951 0.12338 0.22001 0.27539 Eigenvalues --- 0.29845 0.30946 0.31041 0.34864 0.38997 Eigenvalues --- 0.39178 0.39779 0.39889 0.40363 0.40462 Eigenvalues --- 0.42961 0.50703 Eigenvectors required to have negative eigenvalues: R12 D18 R8 D58 R15 1 0.42415 0.28334 -0.27336 0.19811 0.19687 R18 R3 D14 A6 A12 1 -0.19279 -0.19085 0.19080 -0.16788 0.16695 RFO step: Lambda0=1.150176550D-06 Lambda=-2.77431786D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.02539821 RMS(Int)= 0.00054532 Iteration 2 RMS(Cart)= 0.00044855 RMS(Int)= 0.00033413 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00033413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03230 -0.00009 0.00000 0.00078 0.00078 2.03308 R2 2.62267 -0.00025 0.00000 0.00051 0.00068 2.62335 R3 2.61596 0.00104 0.00000 0.00842 0.00824 2.62421 R4 4.99469 0.00168 0.00000 0.05458 0.05447 5.04917 R5 5.15650 0.00194 0.00000 0.10519 0.10505 5.26155 R6 2.03232 0.00009 0.00000 0.00096 0.00096 2.03329 R7 2.02968 -0.00012 0.00000 0.00047 0.00047 2.03015 R8 4.60225 0.00116 0.00000 0.04822 0.04857 4.65082 R9 2.02472 0.00111 0.00000 0.00259 0.00252 2.02723 R10 2.02260 0.00040 0.00000 0.00862 0.00897 2.03156 R11 4.93051 0.00207 0.00000 0.09359 0.09346 5.02397 R12 3.80485 -0.00020 0.00000 -0.00765 -0.00780 3.79705 R13 5.03530 0.00233 0.00000 0.15605 0.15603 5.19133 R14 6.38769 0.00317 0.00000 0.14718 0.14659 6.53428 R15 4.51753 0.00163 0.00000 0.08796 0.08841 4.60593 R16 2.03332 -0.00014 0.00000 0.00002 0.00002 2.03334 R17 2.62578 -0.00047 0.00000 -0.00045 -0.00028 2.62549 R18 2.61419 0.00043 0.00000 0.00954 0.01014 2.62433 R19 2.03013 -0.00005 0.00000 0.00257 0.00239 2.03252 R20 2.02787 0.00001 0.00000 0.00409 0.00437 2.03225 R21 2.02831 0.00024 0.00000 0.00209 0.00209 2.03040 R22 2.03154 0.00022 0.00000 0.00202 0.00202 2.03356 A1 2.07367 -0.00022 0.00000 -0.00661 -0.00631 2.06736 A2 2.06969 -0.00006 0.00000 -0.00909 -0.00918 2.06050 A3 1.89558 0.00024 0.00000 0.01315 0.01315 1.90873 A4 1.49460 0.00039 0.00000 0.01938 0.01958 1.51418 A5 2.08422 0.00013 0.00000 0.01635 0.01606 2.10028 A6 0.85124 -0.00046 0.00000 -0.01488 -0.01486 0.83638 A7 1.05011 -0.00056 0.00000 -0.01206 -0.01203 1.03808 A8 1.66445 -0.00011 0.00000 0.01000 0.00994 1.67439 A9 1.87395 -0.00030 0.00000 -0.00641 -0.00648 1.86747 A10 2.08434 0.00004 0.00000 -0.00297 -0.00313 2.08122 A11 2.07668 -0.00022 0.00000 -0.00556 -0.00580 2.07088 A12 2.19615 0.00064 0.00000 0.01811 0.01787 2.21402 A13 1.99578 -0.00017 0.00000 -0.00927 -0.00948 1.98629 A14 1.52729 -0.00014 0.00000 -0.00120 -0.00102 1.52627 A15 1.42403 0.00007 0.00000 0.01348 0.01350 1.43753 A16 2.07297 -0.00034 0.00000 -0.00236 -0.00276 2.07021 A17 2.09955 0.00016 0.00000 -0.01467 -0.01479 2.08476 A18 1.47708 -0.00018 0.00000 -0.01012 -0.01025 1.46683 A19 1.76917 -0.00001 0.00000 0.00441 0.00334 1.77251 A20 2.00451 -0.00018 0.00000 -0.01414 -0.01575 1.98876 A21 1.68165 -0.00018 0.00000 0.00716 0.00748 1.68913 A22 1.87447 0.00033 0.00000 0.01581 0.01585 1.89032 A23 1.68806 0.00010 0.00000 -0.00363 -0.00378 1.68428 A24 0.55934 -0.00013 0.00000 -0.01601 -0.01582 0.54352 A25 1.46745 0.00029 0.00000 0.02535 0.02548 1.49292 A26 1.86341 0.00011 0.00000 0.00211 0.00155 1.86496 A27 1.10145 -0.00073 0.00000 -0.04891 -0.04869 1.05276 A28 1.94860 0.00024 0.00000 0.02251 0.02213 1.97073 A29 1.83842 -0.00002 0.00000 -0.02010 -0.01995 1.81847 A30 2.06647 -0.00008 0.00000 -0.00292 -0.00280 2.06367 A31 2.06139 -0.00008 0.00000 -0.00045 -0.00016 2.06124 A32 2.10576 0.00004 0.00000 -0.00451 -0.00528 2.10048 A33 1.45224 0.00021 0.00000 0.00553 0.00528 1.45752 A34 2.27451 0.00022 0.00000 0.01528 0.01554 2.29005 A35 2.07706 0.00003 0.00000 -0.00481 -0.00509 2.07197 A36 2.07367 0.00004 0.00000 0.00204 0.00155 2.07523 A37 2.00845 -0.00038 0.00000 -0.02154 -0.02184 1.98661 A38 0.95828 -0.00038 0.00000 -0.01736 -0.01752 0.94077 A39 1.69224 -0.00004 0.00000 0.00629 0.00581 1.69804 A40 1.74755 0.00012 0.00000 0.01148 0.01160 1.75915 A41 1.46784 -0.00010 0.00000 -0.00996 -0.00922 1.45861 A42 1.47989 0.00012 0.00000 0.03105 0.03096 1.51085 A43 2.07768 -0.00009 0.00000 -0.00422 -0.00497 2.07271 A44 2.08685 0.00007 0.00000 -0.01078 -0.01186 2.07499 A45 2.00377 -0.00053 0.00000 -0.01817 -0.01872 1.98505 D1 0.31268 0.00015 0.00000 0.00161 0.00159 0.31427 D2 2.90633 -0.00060 0.00000 -0.03665 -0.03656 2.86977 D3 -1.61105 -0.00024 0.00000 -0.00937 -0.00939 -1.62045 D4 3.09748 -0.00032 0.00000 0.00176 0.00142 3.09890 D5 -0.59206 -0.00107 0.00000 -0.03650 -0.03673 -0.62879 D6 1.17375 -0.00071 0.00000 -0.00922 -0.00956 1.16419 D7 1.88572 0.00043 0.00000 0.01815 0.01816 1.90387 D8 -1.80382 -0.00032 0.00000 -0.02011 -0.01999 -1.82382 D9 -0.03802 0.00004 0.00000 0.00717 0.00717 -0.03084 D10 1.45490 0.00042 0.00000 0.02493 0.02500 1.47991 D11 -2.23464 -0.00034 0.00000 -0.01333 -0.01315 -2.24778 D12 -0.46883 0.00003 0.00000 0.01395 0.01402 -0.45481 D13 -2.96815 0.00044 0.00000 0.07243 0.07215 -2.89601 D14 -0.32968 -0.00040 0.00000 -0.00023 -0.00013 -0.32981 D15 1.97318 0.00038 0.00000 0.03657 0.03626 2.00945 D16 1.50278 0.00078 0.00000 0.06200 0.06213 1.56491 D17 0.52942 0.00094 0.00000 0.07179 0.07176 0.60117 D18 -3.11529 0.00010 0.00000 -0.00086 -0.00052 -3.11581 D19 -0.81243 0.00088 0.00000 0.03593 0.03587 -0.77656 D20 -1.28283 0.00128 0.00000 0.06137 0.06174 -1.22109 D21 1.31500 0.00024 0.00000 0.05354 0.05341 1.36842 D22 -2.32970 -0.00060 0.00000 -0.01912 -0.01887 -2.34857 D23 -0.02684 0.00018 0.00000 0.01768 0.01753 -0.00932 D24 -0.49725 0.00058 0.00000 0.04311 0.04340 -0.45385 D25 1.66454 0.00017 0.00000 0.05621 0.05580 1.72034 D26 -1.98016 -0.00068 0.00000 -0.01644 -0.01648 -1.99664 D27 0.32270 0.00011 0.00000 0.02035 0.01991 0.34261 D28 -0.14771 0.00051 0.00000 0.04578 0.04578 -0.10192 D29 -2.08912 -0.00028 0.00000 -0.03128 -0.03163 -2.12076 D30 2.05353 -0.00060 0.00000 -0.03597 -0.03607 2.01746 D31 2.23228 0.00021 0.00000 -0.01181 -0.01219 2.22009 D32 0.09175 -0.00011 0.00000 -0.01651 -0.01663 0.07512 D33 0.05055 -0.00032 0.00000 -0.03242 -0.03271 0.01785 D34 -2.08997 -0.00063 0.00000 -0.03712 -0.03715 -2.12712 D35 0.08606 -0.00008 0.00000 -0.01550 -0.01563 0.07043 D36 -2.09744 -0.00031 0.00000 -0.01879 -0.01891 -2.11635 D37 2.17752 -0.00015 0.00000 -0.00800 -0.00792 2.16959 D38 2.19100 -0.00025 0.00000 -0.03270 -0.03264 2.15836 D39 0.05121 -0.00032 0.00000 -0.03324 -0.03327 0.01794 D40 -1.07274 -0.00080 0.00000 -0.05635 -0.05694 -1.12968 D41 -3.11161 -0.00027 0.00000 -0.04169 -0.04165 3.12992 D42 3.09705 -0.00039 0.00000 -0.05713 -0.05718 3.03986 D43 1.05817 0.00015 0.00000 -0.04248 -0.04190 1.01627 D44 -3.07528 -0.00032 0.00000 -0.07436 -0.07540 3.13250 D45 -0.02688 0.00017 0.00000 0.01769 0.01755 -0.00933 D46 2.29038 0.00057 0.00000 0.03784 0.03774 2.32812 D47 -1.39055 -0.00018 0.00000 -0.01724 -0.01723 -1.40778 D48 -0.40453 0.00012 0.00000 0.03239 0.03217 -0.37235 D49 1.91273 0.00052 0.00000 0.05255 0.05237 1.96510 D50 -1.76820 -0.00023 0.00000 -0.00254 -0.00260 -1.77080 D51 0.17759 -0.00001 0.00000 0.01311 0.01270 0.19029 D52 2.49485 0.00039 0.00000 0.03326 0.03290 2.52775 D53 -1.18608 -0.00036 0.00000 -0.02182 -0.02208 -1.20816 D54 -2.01574 -0.00026 0.00000 0.00221 0.00208 -2.01365 D55 0.30152 0.00014 0.00000 0.02236 0.02228 0.32380 D56 2.90378 -0.00060 0.00000 -0.03273 -0.03269 2.87108 D57 0.78665 -0.00068 0.00000 -0.02392 -0.02406 0.76260 D58 3.10391 -0.00028 0.00000 -0.00377 -0.00386 3.10005 D59 -0.57702 -0.00102 0.00000 -0.05885 -0.05884 -0.63585 D60 2.20301 0.00079 0.00000 0.04359 0.04345 2.24646 D61 -1.46066 -0.00052 0.00000 -0.03140 -0.03120 -1.49186 D62 -2.92312 0.00066 0.00000 0.03953 0.03930 -2.88382 D63 -0.30360 -0.00065 0.00000 -0.03546 -0.03536 -0.33896 D64 0.55672 0.00107 0.00000 0.06605 0.06590 0.62262 D65 -3.10695 -0.00024 0.00000 -0.00894 -0.00876 -3.11570 D66 -0.04801 0.00008 0.00000 0.00915 0.00912 -0.03890 D67 -1.91635 -0.00045 0.00000 -0.00720 -0.00690 -1.92324 D68 1.74517 0.00015 0.00000 0.03907 0.03871 1.78387 Item Value Threshold Converged? Maximum Force 0.003172 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.100201 0.001800 NO RMS Displacement 0.025446 0.001200 NO Predicted change in Energy=-1.628367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202627 0.527142 -0.240898 2 1 0 0.108914 1.584587 -0.415544 3 6 0 -0.861412 -0.142873 0.347365 4 1 0 -1.835199 0.314780 0.347732 5 1 0 -0.886467 -1.215653 0.295817 6 6 0 1.478944 -0.019162 -0.209766 7 1 0 1.582951 -1.085359 -0.266616 8 1 0 2.296814 0.523089 -0.648851 9 6 0 0.899525 -0.526534 2.334806 10 1 0 1.018056 -1.582452 2.504379 11 6 0 -0.388058 -0.005182 2.309944 12 1 0 -1.186094 -0.578101 2.747827 13 1 0 -0.519745 1.058751 2.394980 14 6 0 1.946769 0.161407 1.735966 15 1 0 1.950030 1.235085 1.776349 16 1 0 2.930128 -0.275488 1.748148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.388219 2.123129 0.000000 4 H 2.131741 2.444294 1.075968 0.000000 5 H 2.124035 3.055840 1.074311 1.801393 0.000000 6 C 1.388669 2.119278 2.408934 3.377257 2.698587 7 H 2.122762 3.053453 2.690755 3.744538 2.536007 8 H 2.133556 2.442973 3.377920 4.255597 3.748186 9 C 2.868824 3.556167 2.682913 3.483532 2.796807 10 H 3.556945 4.402570 3.202734 4.048664 2.939302 11 C 2.671904 3.194156 2.023546 2.459038 2.402157 12 H 3.476001 4.044895 2.461110 2.641785 2.551196 13 H 2.784292 2.927586 2.398618 2.544630 3.116711 14 C 2.661538 3.167357 3.147488 4.031625 3.463748 15 H 2.761138 2.883792 3.441653 4.149201 4.030361 16 H 3.469839 4.012567 4.044201 5.001792 4.190414 6 7 8 9 10 6 C 0.000000 7 H 1.072765 0.000000 8 H 1.075055 1.800781 0.000000 9 C 2.658571 2.747136 3.457793 0.000000 10 H 3.165892 2.871345 4.001423 1.075996 0.000000 11 C 3.136052 3.419111 4.030145 1.389351 2.121966 12 H 4.020223 4.124535 4.988054 2.126747 2.434392 13 H 3.455626 4.012809 4.181488 2.128633 3.058227 14 C 2.009312 2.386865 2.437354 1.388738 2.119908 15 H 2.395769 3.113344 2.551233 2.125732 3.055670 16 H 2.450523 2.555397 2.604691 2.128507 2.436403 11 12 13 14 15 11 C 0.000000 12 H 1.075565 0.000000 13 H 1.075420 1.802167 0.000000 14 C 2.410107 3.374250 2.706144 0.000000 15 H 2.699934 3.750558 2.552173 1.074442 0.000000 16 H 3.376246 4.246671 3.755024 1.076114 1.800893 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 1.401582 -0.101326 0.283585 2 1 0 1.776744 -0.142509 1.291071 3 6 0 1.066440 1.136839 -0.247244 4 1 0 1.447709 2.028910 0.218108 5 1 0 0.936938 1.223641 -1.310182 6 6 0 0.881569 -1.264902 -0.267850 7 1 0 0.718071 -1.302845 -1.327403 8 1 0 1.131659 -2.214655 0.169379 9 6 0 -1.404508 0.092183 -0.280832 10 1 0 -1.782373 0.108134 -1.288170 11 6 0 -0.891170 1.270189 0.247449 12 1 0 -1.151599 2.202975 -0.220447 13 1 0 -0.745809 1.343125 1.310500 14 6 0 -1.051163 -1.134531 0.265897 15 1 0 -0.904301 -1.204062 1.327981 16 1 0 -1.443546 -2.033425 -0.176873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949223 4.0539332 2.4839498 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0538894942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619209663 A.U. after 14 cycles Convg = 0.3261D-08 -V/T = 2.0016 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 -0.001333679 0.000979996 -0.001699242 2 1 -0.000483199 -0.000091852 -0.000226091 3 6 0.000483618 0.000580373 -0.000770026 4 1 0.000194773 0.000219697 -0.000028927 5 1 0.000035522 -0.000081149 0.000911282 6 6 0.001344517 0.000911991 0.001864550 7 1 0.000524638 -0.001105347 -0.000741339 8 1 -0.000089387 0.000459738 -0.000989623 9 6 -0.002369277 -0.000131508 0.000761238 10 1 -0.000052752 0.000189984 0.000557624 11 6 0.001032327 -0.000690663 0.002080034 12 1 -0.000692309 0.000031643 -0.000163114 13 1 0.000080089 -0.000836469 -0.000669965 14 6 0.001240500 -0.000382686 -0.000155746 15 1 0.000027747 -0.000017969 -0.000329733 16 1 0.000056872 -0.000035778 -0.000400922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369277 RMS 0.000834736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001161413 RMS 0.000290370 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 --- -0.07380 0.00403 0.00481 0.00731 0.00959 Eigenvalues --- 0.01033 0.01400 0.01556 0.01660 0.01770 Eigenvalues --- 0.01873 0.02019 0.02262 0.02414 0.02774 Eigenvalues --- 0.03283 0.04553 0.04830 0.05473 0.06335 Eigenvalues --- 0.06796 0.07036 0.07552 0.07959 0.08234 Eigenvalues --- 0.08713 0.09802 0.12016 0.21912 0.27169 Eigenvalues --- 0.29787 0.30718 0.30917 0.34458 0.38995 Eigenvalues --- 0.39164 0.39778 0.39886 0.40362 0.40459 Eigenvalues --- 0.42921 0.50623 Eigenvectors required to have negative eigenvalues: R12 D18 R8 R18 D58 1 0.42791 0.28280 -0.27716 -0.19678 0.19569 R15 R3 D14 A6 A12 1 0.19114 -0.19092 0.18953 -0.16728 0.16703 RFO step: Lambda0=1.758788193D-05 Lambda=-5.16298325D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01973906 RMS(Int)= 0.00047620 Iteration 2 RMS(Cart)= 0.00041955 RMS(Int)= 0.00027443 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00027443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00022 -0.00022 2.03286 R2 2.62335 -0.00052 0.00000 0.00926 0.00956 2.63292 R3 2.62421 0.00116 0.00000 0.00204 0.00209 2.62629 R4 5.04917 0.00059 0.00000 0.05787 0.05772 5.10688 R5 5.26155 -0.00017 0.00000 0.00871 0.00881 5.27036 R6 2.03329 -0.00008 0.00000 0.00050 0.00050 2.03378 R7 2.03015 0.00004 0.00000 -0.00041 -0.00041 2.02974 R8 4.65082 0.00031 0.00000 -0.03346 -0.03318 4.61765 R9 2.02723 0.00098 0.00000 0.00478 0.00509 2.03232 R10 2.03156 0.00000 0.00000 0.00485 0.00484 2.03640 R11 5.02397 0.00035 0.00000 -0.01120 -0.01118 5.01279 R12 3.79705 -0.00030 0.00000 -0.00354 -0.00393 3.79312 R13 5.19133 0.00059 0.00000 0.04504 0.04481 5.23615 R14 6.53428 0.00072 0.00000 0.03591 0.03576 6.57004 R15 4.60593 -0.00010 0.00000 0.05487 0.05530 4.66123 R16 2.03334 -0.00010 0.00000 0.00056 0.00056 2.03390 R17 2.62549 -0.00047 0.00000 0.00224 0.00219 2.62768 R18 2.62433 0.00112 0.00000 0.00370 0.00388 2.62821 R19 2.03252 0.00009 0.00000 -0.00493 -0.00526 2.02727 R20 2.03225 -0.00050 0.00000 -0.00712 -0.00745 2.02480 R21 2.03040 -0.00003 0.00000 0.00043 0.00043 2.03083 R22 2.03356 0.00006 0.00000 0.00058 0.00058 2.03414 A1 2.06736 -0.00008 0.00000 0.00216 0.00246 2.06982 A2 2.06050 0.00030 0.00000 0.00500 0.00514 2.06564 A3 1.90873 0.00014 0.00000 0.02534 0.02512 1.93385 A4 1.51418 0.00024 0.00000 0.02853 0.02851 1.54269 A5 2.10028 -0.00030 0.00000 -0.01582 -0.01661 2.08368 A6 0.83638 -0.00020 0.00000 -0.03286 -0.03293 0.80345 A7 1.03808 -0.00025 0.00000 -0.03235 -0.03255 1.00553 A8 1.67439 -0.00031 0.00000 -0.01800 -0.01795 1.65643 A9 1.86747 -0.00033 0.00000 -0.02220 -0.02231 1.84516 A10 2.08122 -0.00039 0.00000 -0.01493 -0.01535 2.06587 A11 2.07088 0.00048 0.00000 0.01592 0.01634 2.08722 A12 2.21402 0.00042 0.00000 0.04494 0.04526 2.25928 A13 1.98629 0.00004 0.00000 -0.00526 -0.00528 1.98102 A14 1.52627 0.00002 0.00000 0.00572 0.00561 1.53188 A15 1.43753 -0.00070 0.00000 -0.04896 -0.04917 1.38836 A16 2.07021 0.00003 0.00000 0.00888 0.00789 2.07810 A17 2.08476 -0.00008 0.00000 -0.02858 -0.02953 2.05523 A18 1.46683 -0.00002 0.00000 0.01676 0.01665 1.48348 A19 1.77251 0.00031 0.00000 0.02819 0.02815 1.80066 A20 1.98876 -0.00011 0.00000 -0.02145 -0.02248 1.96628 A21 1.68913 -0.00015 0.00000 0.01307 0.01275 1.70188 A22 1.89032 0.00020 0.00000 0.02001 0.02005 1.91037 A23 1.68428 0.00018 0.00000 0.00988 0.00979 1.69407 A24 0.54352 0.00006 0.00000 -0.00629 -0.00645 0.53707 A25 1.49292 0.00004 0.00000 0.02092 0.02107 1.51400 A26 1.86496 0.00026 0.00000 0.01621 0.01612 1.88109 A27 1.05276 -0.00019 0.00000 -0.00659 -0.00681 1.04595 A28 1.97073 0.00017 0.00000 0.02167 0.02157 1.99230 A29 1.81847 0.00012 0.00000 -0.00032 -0.00052 1.81795 A30 2.06367 -0.00016 0.00000 -0.00427 -0.00436 2.05931 A31 2.06124 -0.00019 0.00000 0.00286 0.00272 2.06395 A32 2.10048 0.00038 0.00000 0.01233 0.01201 2.11249 A33 1.45752 0.00015 0.00000 -0.00826 -0.00833 1.44919 A34 2.29005 -0.00013 0.00000 -0.00811 -0.00815 2.28190 A35 2.07197 0.00005 0.00000 0.00793 0.00792 2.07989 A36 2.07523 0.00005 0.00000 0.00373 0.00315 2.07838 A37 1.98661 0.00005 0.00000 0.01048 0.01022 1.99682 A38 0.94077 -0.00008 0.00000 -0.00362 -0.00387 0.93690 A39 1.69804 -0.00024 0.00000 -0.01157 -0.01160 1.68645 A40 1.75915 0.00001 0.00000 -0.00653 -0.00658 1.75256 A41 1.45861 -0.00025 0.00000 -0.01716 -0.01670 1.44191 A42 1.51085 -0.00002 0.00000 0.00507 0.00497 1.51581 A43 2.07271 -0.00019 0.00000 0.00682 0.00670 2.07940 A44 2.07499 0.00041 0.00000 0.01002 0.01000 2.08499 A45 1.98505 -0.00005 0.00000 -0.00373 -0.00389 1.98116 D1 0.31427 -0.00007 0.00000 0.01739 0.01737 0.33164 D2 2.86977 0.00019 0.00000 0.00789 0.00780 2.87756 D3 -1.62045 -0.00009 0.00000 -0.01597 -0.01606 -1.63651 D4 3.09890 -0.00026 0.00000 -0.00857 -0.00837 3.09053 D5 -0.62879 0.00000 0.00000 -0.01806 -0.01795 -0.64673 D6 1.16419 -0.00028 0.00000 -0.04193 -0.04180 1.12238 D7 1.90387 0.00009 0.00000 0.03485 0.03480 1.93867 D8 -1.82382 0.00035 0.00000 0.02536 0.02522 -1.79859 D9 -0.03084 0.00008 0.00000 0.00150 0.00136 -0.02948 D10 1.47991 0.00013 0.00000 0.02917 0.02882 1.50872 D11 -2.24778 0.00039 0.00000 0.01967 0.01924 -2.22854 D12 -0.45481 0.00011 0.00000 -0.00419 -0.00462 -0.45943 D13 -2.89601 0.00008 0.00000 0.07132 0.07126 -2.82475 D14 -0.32981 -0.00025 0.00000 -0.01266 -0.01238 -0.34219 D15 2.00945 0.00010 0.00000 0.03141 0.03122 2.04067 D16 1.56491 0.00006 0.00000 0.03525 0.03514 1.60005 D17 0.60117 0.00035 0.00000 0.09772 0.09746 0.69864 D18 -3.11581 0.00002 0.00000 0.01374 0.01382 -3.10199 D19 -0.77656 0.00036 0.00000 0.05781 0.05743 -0.71913 D20 -1.22109 0.00032 0.00000 0.06166 0.06135 -1.15975 D21 1.36842 0.00001 0.00000 0.05078 0.05095 1.41936 D22 -2.34857 -0.00032 0.00000 -0.03320 -0.03269 -2.38126 D23 -0.00932 0.00003 0.00000 0.01087 0.01091 0.00160 D24 -0.45385 -0.00002 0.00000 0.01472 0.01483 -0.43902 D25 1.72034 -0.00012 0.00000 0.04816 0.04830 1.76865 D26 -1.99664 -0.00045 0.00000 -0.03582 -0.03534 -2.03198 D27 0.34261 -0.00010 0.00000 0.00825 0.00827 0.35088 D28 -0.10192 -0.00015 0.00000 0.01210 0.01219 -0.08974 D29 -2.12076 -0.00028 0.00000 -0.02652 -0.02650 -2.14726 D30 2.01746 -0.00044 0.00000 -0.02609 -0.02610 1.99136 D31 2.22009 -0.00005 0.00000 -0.00750 -0.00704 2.21305 D32 0.07512 -0.00022 0.00000 -0.00708 -0.00664 0.06848 D33 0.01785 -0.00005 0.00000 -0.02083 -0.02091 -0.00306 D34 -2.12712 -0.00021 0.00000 -0.02040 -0.02050 -2.14762 D35 0.07043 -0.00018 0.00000 -0.00435 -0.00405 0.06638 D36 -2.11635 0.00012 0.00000 -0.01085 -0.01130 -2.12766 D37 2.16959 0.00000 0.00000 -0.00992 -0.01064 2.15895 D38 2.15836 -0.00007 0.00000 -0.01387 -0.01392 2.14444 D39 0.01794 -0.00004 0.00000 -0.02068 -0.02105 -0.00311 D40 -1.12968 -0.00012 0.00000 -0.01890 -0.01913 -1.14881 D41 3.12992 0.00000 0.00000 -0.01030 -0.01051 3.11942 D42 3.03986 -0.00019 0.00000 -0.03971 -0.03974 3.00012 D43 1.01627 -0.00007 0.00000 -0.03111 -0.03111 0.98516 D44 3.13250 -0.00062 0.00000 -0.04457 -0.04452 3.08798 D45 -0.00933 0.00002 0.00000 0.01083 0.01094 0.00161 D46 2.32812 -0.00001 0.00000 -0.00134 -0.00138 2.32674 D47 -1.40778 0.00028 0.00000 0.04190 0.04193 -1.36585 D48 -0.37235 -0.00013 0.00000 0.01456 0.01482 -0.35753 D49 1.96510 -0.00017 0.00000 0.00238 0.00250 1.96760 D50 -1.77080 0.00013 0.00000 0.04563 0.04581 -1.72499 D51 0.19029 -0.00005 0.00000 0.00783 0.00761 0.19790 D52 2.52775 -0.00008 0.00000 -0.00434 -0.00471 2.52303 D53 -1.20816 0.00021 0.00000 0.03890 0.03860 -1.16956 D54 -2.01365 -0.00027 0.00000 -0.01786 -0.01776 -2.03142 D55 0.32380 -0.00030 0.00000 -0.03003 -0.03008 0.29372 D56 2.87108 -0.00001 0.00000 0.01322 0.01323 2.88431 D57 0.76260 -0.00020 0.00000 0.01584 0.01591 0.77851 D58 3.10005 -0.00024 0.00000 0.00367 0.00359 3.10365 D59 -0.63585 0.00006 0.00000 0.04692 0.04691 -0.58895 D60 2.24646 -0.00008 0.00000 -0.00871 -0.00893 2.23753 D61 -1.49186 0.00020 0.00000 0.01352 0.01342 -1.47844 D62 -2.88382 -0.00003 0.00000 0.01308 0.01304 -2.87078 D63 -0.33896 0.00025 0.00000 0.03531 0.03538 -0.30358 D64 0.62262 -0.00010 0.00000 -0.01911 -0.01928 0.60333 D65 -3.11570 0.00018 0.00000 0.00312 0.00306 -3.11264 D66 -0.03890 0.00013 0.00000 0.00429 0.00404 -0.03486 D67 -1.92324 -0.00006 0.00000 0.01564 0.01554 -1.90771 D68 1.78387 -0.00034 0.00000 -0.02334 -0.02356 1.76031 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.129406 0.001800 NO RMS Displacement 0.019759 0.001200 NO Predicted change in Energy=-2.725057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202246 0.529951 -0.261811 2 1 0 0.096369 1.580617 -0.467035 3 6 0 -0.847346 -0.135477 0.368102 4 1 0 -1.823615 0.317139 0.350484 5 1 0 -0.872883 -1.209259 0.364296 6 6 0 1.483622 -0.004552 -0.199729 7 1 0 1.610932 -1.068507 -0.291384 8 1 0 2.282012 0.550630 -0.664063 9 6 0 0.888488 -0.535985 2.330085 10 1 0 1.000788 -1.591043 2.510776 11 6 0 -0.398412 -0.009447 2.317235 12 1 0 -1.200649 -0.578946 2.744962 13 1 0 -0.527284 1.052468 2.378836 14 6 0 1.949251 0.148681 1.746727 15 1 0 1.964166 1.222511 1.786504 16 1 0 2.930097 -0.294742 1.747654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075744 0.000000 3 C 1.393279 2.129092 0.000000 4 H 2.127042 2.439478 1.076231 0.000000 5 H 2.138402 3.068219 1.074092 1.798325 0.000000 6 C 1.389775 2.123366 2.402704 3.368091 2.706023 7 H 2.130807 3.056569 2.710829 3.758739 2.572754 8 H 2.118411 2.424197 3.365856 4.235564 3.756074 9 C 2.885321 3.596017 2.650076 3.464411 2.723977 10 H 3.580994 4.443507 3.182030 4.035501 2.874678 11 C 2.702447 3.244267 2.004132 2.450708 2.340650 12 H 3.498350 4.082021 2.443553 2.631460 2.484411 13 H 2.788952 2.960890 2.357266 2.517021 3.048478 14 C 2.689168 3.222477 3.130864 4.026462 3.423384 15 H 2.789193 2.948787 3.429372 4.150800 3.998128 16 H 3.487010 4.056086 4.024624 4.992420 4.148816 6 7 8 9 10 6 C 0.000000 7 H 1.075458 0.000000 8 H 1.077618 1.791883 0.000000 9 C 2.652653 2.770849 3.476718 0.000000 10 H 3.177565 2.915033 4.038304 1.076293 0.000000 11 C 3.142798 3.458896 4.048024 1.390510 2.120533 12 H 4.025723 4.167020 5.002632 2.130367 2.434237 13 H 3.436572 4.024994 4.171716 2.128372 3.056232 14 C 2.007232 2.397896 2.466617 1.390789 2.123674 15 H 2.383637 3.113062 2.560806 2.131871 3.060842 16 H 2.443112 2.548840 2.636484 2.136725 2.446423 11 12 13 14 15 11 C 0.000000 12 H 1.072783 0.000000 13 H 1.071479 1.802493 0.000000 14 C 2.421158 3.383458 2.711018 0.000000 15 H 2.716831 3.765627 2.566534 1.074669 0.000000 16 H 3.388921 4.258927 3.763887 1.076422 1.799052 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 1.425992 -0.124063 -0.265626 2 1 0 1.844535 -0.153911 -1.256159 3 6 0 0.847209 -1.282313 0.248860 4 1 0 1.101241 -2.225249 -0.203483 5 1 0 0.646854 -1.352474 1.301764 6 6 0 1.066351 1.110340 0.261992 7 1 0 0.929655 1.204588 1.324555 8 1 0 1.501742 1.991274 -0.180332 9 6 0 -1.397131 0.126645 0.274930 10 1 0 -1.793731 0.166272 1.274702 11 6 0 -1.085897 -1.120814 -0.254690 12 1 0 -1.487997 -2.000757 0.208861 13 1 0 -0.920233 -1.212260 -1.309327 14 6 0 -0.861446 1.289884 -0.267483 15 1 0 -0.694315 1.344246 -1.327684 16 1 0 -1.098222 2.240193 0.179209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5975417 4.0509670 2.4762869 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9540212796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.618555924 A.U. after 14 cycles Convg = 0.2663D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002953283 -0.004020722 0.008941489 2 1 -0.000563596 -0.000339554 0.000064872 3 6 -0.003236311 0.000294780 -0.004886169 4 1 -0.000638488 -0.000404504 0.000684592 5 1 0.000362689 0.000236137 -0.003582220 6 6 0.005019560 0.000501851 -0.007711843 7 1 -0.000964633 0.000365094 0.002425481 8 1 0.001073232 -0.000055742 0.001948712 9 6 -0.000167344 0.001180997 0.005035524 10 1 0.000253876 0.000261252 -0.000529136 11 6 0.006231750 0.001976491 -0.004020369 12 1 -0.001477449 -0.000859413 0.001032825 13 1 0.000173066 0.001730981 0.002881612 14 6 -0.001707550 0.000160506 -0.003890983 15 1 -0.000569371 -0.000328296 0.000777140 16 1 -0.000836146 -0.000699859 0.000828471 ------------------------------------------------------------------- Cartesian Forces: Max 0.008941489 RMS 0.002787610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003148642 RMS 0.000980463 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 --- -0.07182 0.00009 0.00547 0.00954 0.01017 Eigenvalues --- 0.01293 0.01543 0.01564 0.01647 0.01792 Eigenvalues --- 0.01877 0.02021 0.02365 0.02741 0.03221 Eigenvalues --- 0.03699 0.04560 0.04839 0.05449 0.06640 Eigenvalues --- 0.06803 0.07080 0.07640 0.08056 0.08171 Eigenvalues --- 0.09137 0.09880 0.11979 0.21890 0.27002 Eigenvalues --- 0.29750 0.30450 0.30907 0.34905 0.38997 Eigenvalues --- 0.39170 0.39782 0.39886 0.40361 0.40474 Eigenvalues --- 0.42813 0.50554 Eigenvectors required to have negative eigenvalues: R12 D18 R8 R18 D14 1 0.43416 0.27481 -0.25780 -0.19927 0.19593 D58 R3 D26 R15 D22 1 0.19285 -0.18840 0.16857 0.16748 0.16096 RFO step: Lambda0=1.248881056D-04 Lambda=-1.80132579D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02489950 RMS(Int)= 0.00054772 Iteration 2 RMS(Cart)= 0.00050964 RMS(Int)= 0.00030097 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00030097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03286 -0.00029 0.00000 0.00057 0.00057 2.03343 R2 2.63292 -0.00038 0.00000 -0.00382 -0.00364 2.62928 R3 2.62629 0.00315 0.00000 -0.00163 -0.00135 2.62494 R4 5.10688 -0.00174 0.00000 -0.04082 -0.04059 5.06629 R5 5.27036 0.00010 0.00000 -0.00185 -0.00155 5.26880 R6 2.03378 0.00040 0.00000 -0.00015 -0.00015 2.03364 R7 2.02974 -0.00023 0.00000 0.00095 0.00095 2.03069 R8 4.61765 0.00248 0.00000 -0.00560 -0.00557 4.61208 R9 2.03232 -0.00084 0.00000 -0.00493 -0.00463 2.02769 R10 2.03640 0.00020 0.00000 -0.00005 0.00027 2.03667 R11 5.01279 0.00103 0.00000 0.06772 0.06752 5.08031 R12 3.79312 -0.00051 0.00000 0.04861 0.04822 3.84134 R13 5.23615 0.00023 0.00000 0.08871 0.08865 5.32480 R14 6.57004 0.00019 0.00000 0.02796 0.02734 6.59738 R15 4.66123 -0.00063 0.00000 0.01141 0.01199 4.67322 R16 2.03390 -0.00032 0.00000 -0.00052 -0.00052 2.03337 R17 2.62768 -0.00186 0.00000 -0.00109 -0.00137 2.62631 R18 2.62821 -0.00179 0.00000 -0.00973 -0.00951 2.61870 R19 2.02727 0.00155 0.00000 0.00751 0.00732 2.03459 R20 2.02480 0.00080 0.00000 0.01428 0.01396 2.03877 R21 2.03083 -0.00031 0.00000 -0.00056 -0.00056 2.03027 R22 2.03414 -0.00047 0.00000 -0.00064 -0.00064 2.03350 A1 2.06982 -0.00061 0.00000 -0.01172 -0.01187 2.05796 A2 2.06564 -0.00074 0.00000 -0.01374 -0.01406 2.05158 A3 1.93385 -0.00065 0.00000 -0.01598 -0.01589 1.91796 A4 1.54269 -0.00084 0.00000 -0.01932 -0.01890 1.52379 A5 2.08368 0.00177 0.00000 0.03947 0.03915 2.12283 A6 0.80345 0.00247 0.00000 0.03043 0.03007 0.83352 A7 1.00553 0.00224 0.00000 0.03948 0.03904 1.04457 A8 1.65643 -0.00008 0.00000 0.03092 0.03076 1.68720 A9 1.84516 -0.00028 0.00000 0.01805 0.01724 1.86240 A10 2.06587 0.00162 0.00000 0.01528 0.01502 2.08089 A11 2.08722 -0.00203 0.00000 -0.02916 -0.02894 2.05828 A12 2.25928 -0.00276 0.00000 -0.03426 -0.03386 2.22542 A13 1.98102 0.00009 0.00000 0.00218 0.00203 1.98305 A14 1.53188 0.00044 0.00000 -0.00824 -0.00830 1.52358 A15 1.38836 0.00306 0.00000 0.06789 0.06786 1.45623 A16 2.07810 -0.00060 0.00000 0.00230 0.00214 2.08023 A17 2.05523 0.00119 0.00000 0.01725 0.01654 2.07177 A18 1.48348 -0.00086 0.00000 -0.02879 -0.02894 1.45454 A19 1.80066 -0.00124 0.00000 -0.01621 -0.01689 1.78377 A20 1.96628 0.00042 0.00000 0.01112 0.01074 1.97702 A21 1.70188 -0.00019 0.00000 -0.01308 -0.01281 1.68907 A22 1.91037 -0.00035 0.00000 0.00159 0.00167 1.91205 A23 1.69407 -0.00001 0.00000 -0.01279 -0.01289 1.68118 A24 0.53707 -0.00003 0.00000 0.00039 0.00033 0.53741 A25 1.51400 -0.00014 0.00000 0.00829 0.00859 1.52259 A26 1.88109 0.00000 0.00000 -0.00036 -0.00097 1.88011 A27 1.04595 -0.00055 0.00000 -0.02206 -0.02216 1.02379 A28 1.99230 -0.00034 0.00000 0.01709 0.01704 2.00935 A29 1.81795 0.00002 0.00000 -0.02101 -0.02139 1.79655 A30 2.05931 0.00071 0.00000 0.00305 0.00299 2.06230 A31 2.06395 -0.00001 0.00000 0.00181 0.00159 2.06555 A32 2.11249 -0.00088 0.00000 -0.00967 -0.00960 2.10289 A33 1.44919 0.00095 0.00000 0.01054 0.01020 1.45939 A34 2.28190 -0.00121 0.00000 -0.01988 -0.01975 2.26215 A35 2.07989 -0.00021 0.00000 -0.00417 -0.00408 2.07580 A36 2.07838 0.00022 0.00000 0.00555 0.00539 2.08377 A37 1.99682 -0.00023 0.00000 -0.00366 -0.00356 1.99327 A38 0.93690 0.00148 0.00000 0.02501 0.02458 0.96148 A39 1.68645 0.00008 0.00000 -0.00479 -0.00491 1.68154 A40 1.75256 -0.00035 0.00000 -0.00099 -0.00093 1.75163 A41 1.44191 0.00018 0.00000 -0.02267 -0.02258 1.41934 A42 1.51581 -0.00026 0.00000 0.01768 0.01820 1.53401 A43 2.07940 -0.00042 0.00000 -0.00047 -0.00058 2.07883 A44 2.08499 -0.00104 0.00000 -0.01036 -0.01017 2.07481 A45 1.98116 0.00085 0.00000 0.00464 0.00457 1.98572 D1 0.33164 -0.00109 0.00000 -0.01886 -0.01876 0.31288 D2 2.87756 -0.00162 0.00000 -0.03904 -0.03897 2.83860 D3 -1.63651 -0.00104 0.00000 0.00906 0.00900 -1.62751 D4 3.09053 -0.00007 0.00000 0.01812 0.01851 3.10904 D5 -0.64673 -0.00060 0.00000 -0.00205 -0.00169 -0.64843 D6 1.12238 -0.00002 0.00000 0.04605 0.04627 1.16865 D7 1.93867 -0.00021 0.00000 -0.01591 -0.01596 1.92271 D8 -1.79859 -0.00073 0.00000 -0.03608 -0.03617 -1.83476 D9 -0.02948 -0.00015 0.00000 0.01202 0.01180 -0.01768 D10 1.50872 0.00015 0.00000 -0.00266 -0.00319 1.50553 D11 -2.22854 -0.00037 0.00000 -0.02284 -0.02340 -2.25194 D12 -0.45943 0.00021 0.00000 0.02527 0.02457 -0.43486 D13 -2.82475 -0.00139 0.00000 0.01498 0.01475 -2.81000 D14 -0.34219 0.00039 0.00000 0.06764 0.06775 -0.27444 D15 2.04067 -0.00072 0.00000 0.01539 0.01530 2.05597 D16 1.60005 -0.00010 0.00000 0.04045 0.04026 1.64032 D17 0.69864 -0.00243 0.00000 -0.02232 -0.02282 0.67582 D18 -3.10199 -0.00065 0.00000 0.03034 0.03019 -3.07180 D19 -0.71913 -0.00176 0.00000 -0.02191 -0.02226 -0.74139 D20 -1.15975 -0.00114 0.00000 0.00314 0.00270 -1.15705 D21 1.41936 -0.00029 0.00000 0.01910 0.01924 1.43860 D22 -2.38126 0.00148 0.00000 0.07176 0.07224 -2.30902 D23 0.00160 0.00038 0.00000 0.01951 0.01979 0.02139 D24 -0.43902 0.00100 0.00000 0.04457 0.04475 -0.39427 D25 1.76865 0.00003 0.00000 0.03229 0.03234 1.80098 D26 -2.03198 0.00181 0.00000 0.08496 0.08534 -1.94664 D27 0.35088 0.00070 0.00000 0.03271 0.03289 0.38377 D28 -0.08974 0.00132 0.00000 0.05776 0.05785 -0.03189 D29 -2.14726 0.00037 0.00000 -0.03208 -0.03234 -2.17959 D30 1.99136 0.00027 0.00000 -0.02811 -0.02823 1.96313 D31 2.21305 0.00053 0.00000 -0.03151 -0.03130 2.18175 D32 0.06848 0.00042 0.00000 -0.02754 -0.02720 0.04129 D33 -0.00306 -0.00072 0.00000 -0.03739 -0.03830 -0.04136 D34 -2.14762 -0.00083 0.00000 -0.03342 -0.03420 -2.18182 D35 0.06638 0.00035 0.00000 -0.02715 -0.02662 0.03976 D36 -2.12766 -0.00085 0.00000 -0.02188 -0.02200 -2.14966 D37 2.15895 -0.00046 0.00000 -0.01735 -0.01781 2.14114 D38 2.14444 -0.00008 0.00000 -0.04043 -0.04057 2.10387 D39 -0.00311 -0.00074 0.00000 -0.03804 -0.03813 -0.04124 D40 -1.14881 -0.00028 0.00000 -0.05383 -0.05379 -1.20260 D41 3.11942 -0.00111 0.00000 -0.05721 -0.05707 3.06235 D42 3.00012 0.00081 0.00000 -0.04666 -0.04677 2.95335 D43 0.98516 -0.00002 0.00000 -0.05004 -0.05005 0.93511 D44 3.08798 0.00070 0.00000 -0.08118 -0.08076 3.00722 D45 0.00161 0.00038 0.00000 0.01964 0.01974 0.02135 D46 2.32674 -0.00053 0.00000 0.00116 0.00126 2.32800 D47 -1.36585 -0.00102 0.00000 -0.00448 -0.00426 -1.37011 D48 -0.35753 0.00063 0.00000 0.03571 0.03583 -0.32171 D49 1.96760 -0.00028 0.00000 0.01724 0.01734 1.98495 D50 -1.72499 -0.00078 0.00000 0.01160 0.01182 -1.71317 D51 0.19790 0.00060 0.00000 0.03190 0.03155 0.22944 D52 2.52303 -0.00031 0.00000 0.01342 0.01306 2.53610 D53 -1.16956 -0.00080 0.00000 0.00778 0.00755 -1.16201 D54 -2.03142 0.00052 0.00000 0.02488 0.02497 -2.00644 D55 0.29372 -0.00039 0.00000 0.00640 0.00649 0.30021 D56 2.88431 -0.00088 0.00000 0.00076 0.00097 2.88529 D57 0.77851 -0.00008 0.00000 0.00901 0.00884 0.78735 D58 3.10365 -0.00099 0.00000 -0.00947 -0.00965 3.09400 D59 -0.58895 -0.00149 0.00000 -0.01511 -0.01516 -0.60411 D60 2.23753 0.00062 0.00000 0.01092 0.01059 2.24813 D61 -1.47844 -0.00027 0.00000 0.00066 0.00050 -1.47795 D62 -2.87078 -0.00003 0.00000 0.00295 0.00299 -2.86779 D63 -0.30358 -0.00091 0.00000 -0.00730 -0.00710 -0.31068 D64 0.60333 0.00045 0.00000 0.01864 0.01891 0.62224 D65 -3.11264 -0.00044 0.00000 0.00838 0.00881 -3.10383 D66 -0.03486 -0.00024 0.00000 0.01363 0.01362 -0.02124 D67 -1.90771 -0.00046 0.00000 0.01852 0.01869 -1.88901 D68 1.76031 -0.00013 0.00000 0.02110 0.02120 1.78151 Item Value Threshold Converged? Maximum Force 0.003149 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.092036 0.001800 NO RMS Displacement 0.024789 0.001200 NO Predicted change in Energy=-9.316012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191806 0.510398 -0.248142 2 1 0 0.067756 1.558313 -0.458759 3 6 0 -0.863015 -0.160500 0.362690 4 1 0 -1.845793 0.277550 0.343554 5 1 0 -0.869269 -1.234193 0.319128 6 6 0 1.487172 0.009653 -0.220471 7 1 0 1.641895 -1.047296 -0.321792 8 1 0 2.279409 0.599333 -0.651984 9 6 0 0.888846 -0.531428 2.344026 10 1 0 0.980279 -1.589060 2.519710 11 6 0 -0.385675 0.022373 2.324003 12 1 0 -1.202420 -0.534642 2.750447 13 1 0 -0.498731 1.093302 2.389481 14 6 0 1.953020 0.132034 1.754391 15 1 0 1.990772 1.204721 1.801230 16 1 0 2.921732 -0.336523 1.754124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076045 0.000000 3 C 1.391354 2.120243 0.000000 4 H 2.134509 2.438387 1.076154 0.000000 5 H 2.119262 3.046508 1.074594 1.799879 0.000000 6 C 1.389059 2.114206 2.427428 3.390951 2.718663 7 H 2.129458 3.047272 2.743992 3.789705 2.598394 8 H 2.128164 2.418343 3.388471 4.255811 3.770815 9 C 2.879341 3.591213 2.670636 3.483473 2.772194 10 H 3.562361 4.428310 3.176673 4.025739 2.896432 11 C 2.680966 3.210681 2.026831 2.473709 2.415025 12 H 3.468070 4.036435 2.440607 2.620442 2.551798 13 H 2.788130 2.941023 2.410934 2.581830 3.137020 14 C 2.693542 3.238290 3.154752 4.054949 3.448459 15 H 2.813946 2.988406 3.475245 4.207576 4.040391 16 H 3.489820 4.078288 4.036258 5.009600 4.151711 6 7 8 9 10 6 C 0.000000 7 H 1.073008 0.000000 8 H 1.077760 1.796340 0.000000 9 C 2.688384 2.817763 3.491183 0.000000 10 H 3.212696 2.967386 4.066503 1.076015 0.000000 11 C 3.159440 3.500780 4.036341 1.389785 2.121520 12 H 4.044318 4.218008 4.998556 2.130395 2.434997 13 H 3.453976 4.063919 4.148804 2.137097 3.065859 14 C 2.032749 2.407936 2.472961 1.385755 2.119930 15 H 2.401890 3.114566 2.543239 2.126755 3.056554 16 H 2.465122 2.540199 2.660407 2.125699 2.433969 11 12 13 14 15 11 C 0.000000 12 H 1.076658 0.000000 13 H 1.078868 1.809883 0.000000 14 C 2.409559 3.375409 2.708958 0.000000 15 H 2.705317 3.758042 2.560484 1.074373 0.000000 16 H 3.375279 4.247415 3.761335 1.076081 1.801205 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 1.415408 -0.019560 -0.268536 2 1 0 1.830948 -0.033042 -1.261017 3 6 0 0.959605 -1.221832 0.263112 4 1 0 1.285185 -2.148143 -0.177404 5 1 0 0.813003 -1.278680 1.326140 6 6 0 0.997473 1.205152 0.236335 7 1 0 0.871397 1.318880 1.295824 8 1 0 1.328906 2.106784 -0.252314 9 6 0 -1.410008 0.009727 0.285330 10 1 0 -1.786236 -0.001104 1.293370 11 6 0 -0.994885 -1.193461 -0.272803 12 1 0 -1.309968 -2.115920 0.184346 13 1 0 -0.841818 -1.257741 -1.338821 14 6 0 -0.977972 1.215852 -0.242804 15 1 0 -0.842048 1.302520 -1.305014 16 1 0 -1.287101 2.131176 0.231084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5741250 4.0127170 2.4573812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3427800124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.618901962 A.U. after 14 cycles Convg = 0.8939D-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 -0.000239666 0.004550416 -0.000201176 2 1 -0.000183053 0.000609114 0.001435739 3 6 0.003541259 -0.001511540 -0.002402682 4 1 0.000596508 0.000764094 0.000260190 5 1 -0.000431352 -0.000375432 0.002732182 6 6 -0.000931496 -0.000386699 -0.001858657 7 1 -0.000108154 -0.001504118 0.002394452 8 1 -0.001130836 -0.000267546 0.000419465 9 6 -0.001407265 0.000793818 0.001319342 10 1 -0.000076826 0.000261221 -0.000050273 11 6 -0.002686091 -0.000793465 -0.003588869 12 1 0.000648015 0.001201180 0.001313842 13 1 0.000679726 -0.003674600 -0.000263869 14 6 0.002252586 0.000230843 -0.000681255 15 1 -0.000555677 -0.000091541 -0.000476127 16 1 0.000032321 0.000194256 -0.000352305 ------------------------------------------------------------------- Cartesian Forces: Max 0.004550416 RMS 0.001552868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002345394 RMS 0.000614585 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07239 -0.00079 0.00772 0.00974 0.01019 Eigenvalues --- 0.01361 0.01551 0.01590 0.01689 0.01789 Eigenvalues --- 0.01900 0.02028 0.02377 0.02732 0.03237 Eigenvalues --- 0.03823 0.04570 0.04886 0.05526 0.06701 Eigenvalues --- 0.06872 0.07080 0.07668 0.08058 0.08235 Eigenvalues --- 0.09726 0.09863 0.11865 0.21897 0.27119 Eigenvalues --- 0.29795 0.30783 0.30909 0.34877 0.39002 Eigenvalues --- 0.39165 0.39789 0.39885 0.40361 0.40473 Eigenvalues --- 0.42846 0.50549 Eigenvectors required to have negative eigenvalues: R12 D18 R8 D14 R18 1 0.43530 0.28083 -0.25994 0.20304 -0.19888 D58 R3 D26 R15 D22 1 0.19013 -0.18776 0.17565 0.17144 0.16628 RFO step: Lambda0=8.145155662D-06 Lambda=-8.93222785D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.04669806 RMS(Int)= 0.00218288 Iteration 2 RMS(Cart)= 0.00179461 RMS(Int)= 0.00107585 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00107585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 0.00033 0.00000 0.00013 0.00013 2.03356 R2 2.62928 -0.00160 0.00000 -0.01142 -0.01177 2.61751 R3 2.62494 -0.00091 0.00000 0.00339 0.00290 2.62784 R4 5.06629 0.00010 0.00000 -0.04583 -0.04583 5.02046 R5 5.26880 -0.00116 0.00000 -0.10488 -0.10483 5.16397 R6 2.03364 -0.00024 0.00000 0.00138 0.00138 2.03502 R7 2.03069 0.00027 0.00000 -0.00011 -0.00011 2.03058 R8 4.61208 -0.00033 0.00000 0.07269 0.07298 4.68506 R9 2.02769 0.00122 0.00000 0.00029 -0.00014 2.02755 R10 2.03667 -0.00069 0.00000 0.00637 0.00728 2.04395 R11 5.08031 0.00021 0.00000 0.08192 0.08140 5.16171 R12 3.84134 -0.00021 0.00000 -0.05817 -0.05910 3.78224 R13 5.32480 -0.00038 0.00000 0.08965 0.09022 5.41502 R14 6.59738 -0.00007 0.00000 0.06196 0.05992 6.65730 R15 4.67322 -0.00069 0.00000 -0.05609 -0.05434 4.61888 R16 2.03337 -0.00027 0.00000 -0.00020 -0.00020 2.03318 R17 2.62631 -0.00064 0.00000 -0.00891 -0.00830 2.61801 R18 2.61870 0.00136 0.00000 0.02824 0.03006 2.64875 R19 2.03459 -0.00102 0.00000 -0.00079 -0.00045 2.03414 R20 2.03877 -0.00235 0.00000 -0.00309 -0.00254 2.03622 R21 2.03027 -0.00013 0.00000 -0.00078 -0.00078 2.02949 R22 2.03350 -0.00006 0.00000 -0.00049 -0.00049 2.03300 A1 2.05796 0.00008 0.00000 -0.00398 -0.00314 2.05481 A2 2.05158 0.00073 0.00000 0.01028 0.00966 2.06124 A3 1.91796 -0.00005 0.00000 0.00798 0.00755 1.92550 A4 1.52379 0.00037 0.00000 0.00402 0.00490 1.52870 A5 2.12283 -0.00097 0.00000 0.00588 0.00468 2.12751 A6 0.83352 -0.00103 0.00000 -0.00098 -0.00172 0.83180 A7 1.04457 -0.00097 0.00000 0.02517 0.02461 1.06918 A8 1.68720 0.00008 0.00000 0.02097 0.02100 1.70820 A9 1.86240 -0.00001 0.00000 0.00083 0.00014 1.86254 A10 2.08089 -0.00116 0.00000 -0.00897 -0.00887 2.07203 A11 2.05828 0.00180 0.00000 0.05759 0.05574 2.11402 A12 2.22542 0.00129 0.00000 -0.01334 -0.01554 2.20988 A13 1.98305 -0.00012 0.00000 -0.00192 -0.00364 1.97941 A14 1.52358 -0.00041 0.00000 -0.02254 -0.02140 1.50218 A15 1.45623 -0.00192 0.00000 -0.04575 -0.04417 1.41205 A16 2.08023 0.00034 0.00000 0.00957 0.00944 2.08968 A17 2.07177 -0.00033 0.00000 -0.00525 -0.00386 2.06791 A18 1.45454 -0.00001 0.00000 -0.02159 -0.02207 1.43248 A19 1.78377 0.00016 0.00000 0.00522 0.00283 1.78660 A20 1.97702 0.00023 0.00000 0.01782 0.01635 1.99337 A21 1.68907 -0.00051 0.00000 -0.03972 -0.03930 1.64977 A22 1.91205 0.00016 0.00000 0.04603 0.04574 1.95779 A23 1.68118 -0.00003 0.00000 -0.02789 -0.02787 1.65330 A24 0.53741 0.00013 0.00000 -0.00045 -0.00050 0.53690 A25 1.52259 -0.00010 0.00000 0.05249 0.05279 1.57538 A26 1.88011 0.00004 0.00000 -0.00910 -0.01048 1.86963 A27 1.02379 0.00000 0.00000 -0.07513 -0.07490 0.94889 A28 2.00935 0.00013 0.00000 0.06359 0.06271 2.07205 A29 1.79655 -0.00005 0.00000 -0.04352 -0.04294 1.75361 A30 2.06230 -0.00031 0.00000 -0.00039 -0.00050 2.06180 A31 2.06555 -0.00007 0.00000 0.00637 0.00744 2.07299 A32 2.10289 0.00033 0.00000 -0.01750 -0.01922 2.08367 A33 1.45939 -0.00001 0.00000 0.02642 0.02568 1.48507 A34 2.26215 0.00080 0.00000 0.07014 0.06976 2.33191 A35 2.07580 -0.00009 0.00000 -0.00094 -0.00415 2.07166 A36 2.08377 -0.00043 0.00000 -0.01145 -0.01139 2.07238 A37 1.99327 0.00016 0.00000 -0.02541 -0.02494 1.96833 A38 0.96148 -0.00105 0.00000 -0.05238 -0.05383 0.90765 A39 1.68154 -0.00031 0.00000 -0.02799 -0.02852 1.65303 A40 1.75163 0.00014 0.00000 -0.00692 -0.00689 1.74474 A41 1.41934 -0.00022 0.00000 -0.06292 -0.06271 1.35663 A42 1.53401 0.00014 0.00000 0.02099 0.02180 1.55582 A43 2.07883 -0.00013 0.00000 -0.00207 -0.00206 2.07677 A44 2.07481 0.00032 0.00000 -0.01243 -0.01243 2.06239 A45 1.98572 0.00004 0.00000 -0.00024 -0.00057 1.98515 D1 0.31288 0.00020 0.00000 -0.02053 -0.01989 0.29299 D2 2.83860 0.00107 0.00000 0.05912 0.06064 2.89923 D3 -1.62751 0.00088 0.00000 0.03564 0.03478 -1.59273 D4 3.10904 -0.00018 0.00000 0.02142 0.02100 3.13004 D5 -0.64843 0.00069 0.00000 0.10107 0.10152 -0.54690 D6 1.16865 0.00050 0.00000 0.07759 0.07567 1.24432 D7 1.92271 -0.00045 0.00000 -0.00599 -0.00709 1.91562 D8 -1.83476 0.00042 0.00000 0.07366 0.07343 -1.76133 D9 -0.01768 0.00023 0.00000 0.05018 0.04757 0.02989 D10 1.50553 -0.00013 0.00000 0.00860 0.00864 1.51417 D11 -2.25194 0.00075 0.00000 0.08826 0.08916 -2.16278 D12 -0.43486 0.00056 0.00000 0.06478 0.06330 -0.37156 D13 -2.81000 -0.00068 0.00000 0.04635 0.04591 -2.76408 D14 -0.27444 -0.00019 0.00000 0.09150 0.09175 -0.18269 D15 2.05597 -0.00003 0.00000 0.05260 0.05204 2.10801 D16 1.64032 -0.00030 0.00000 0.08731 0.08802 1.72834 D17 0.67582 -0.00018 0.00000 0.00724 0.00730 0.68312 D18 -3.07180 0.00031 0.00000 0.05239 0.05313 -3.01867 D19 -0.74139 0.00047 0.00000 0.01349 0.01343 -0.72796 D20 -1.15705 0.00020 0.00000 0.04820 0.04941 -1.10764 D21 1.43860 -0.00096 0.00000 0.01934 0.01893 1.45754 D22 -2.30902 -0.00047 0.00000 0.06448 0.06477 -2.24425 D23 0.02139 -0.00031 0.00000 0.02559 0.02506 0.04645 D24 -0.39427 -0.00058 0.00000 0.06029 0.06104 -0.33323 D25 1.80098 -0.00137 0.00000 0.03749 0.03656 1.83754 D26 -1.94664 -0.00087 0.00000 0.08263 0.08239 -1.86425 D27 0.38377 -0.00072 0.00000 0.04374 0.04269 0.42646 D28 -0.03189 -0.00098 0.00000 0.07845 0.07867 0.04678 D29 -2.17959 -0.00026 0.00000 -0.07516 -0.07464 -2.25423 D30 1.96313 -0.00044 0.00000 -0.12582 -0.12832 1.83481 D31 2.18175 -0.00035 0.00000 -0.06306 -0.06398 2.11777 D32 0.04129 -0.00054 0.00000 -0.11373 -0.11766 -0.07637 D33 -0.04136 0.00059 0.00000 -0.05008 -0.04977 -0.09113 D34 -2.18182 0.00040 0.00000 -0.10074 -0.10345 -2.28527 D35 0.03976 -0.00051 0.00000 -0.11180 -0.10899 -0.06923 D36 -2.14966 0.00080 0.00000 -0.07268 -0.07153 -2.22119 D37 2.14114 0.00066 0.00000 -0.07880 -0.07717 2.06397 D38 2.10387 0.00028 0.00000 -0.04647 -0.04577 2.05809 D39 -0.04124 0.00059 0.00000 -0.04889 -0.04738 -0.08862 D40 -1.20260 0.00040 0.00000 -0.08738 -0.08738 -1.28997 D41 3.06235 0.00040 0.00000 -0.07850 -0.07849 2.98386 D42 2.95335 0.00016 0.00000 -0.08590 -0.08556 2.86780 D43 0.93511 0.00017 0.00000 -0.07702 -0.07667 0.85844 D44 3.00722 -0.00040 0.00000 -0.15351 -0.15507 2.85215 D45 0.02135 -0.00031 0.00000 0.02540 0.02472 0.04607 D46 2.32800 0.00061 0.00000 0.12592 0.12516 2.45316 D47 -1.37011 -0.00006 0.00000 0.04420 0.04411 -1.32600 D48 -0.32171 -0.00058 0.00000 0.04600 0.04533 -0.27638 D49 1.98495 0.00034 0.00000 0.14652 0.14577 2.13072 D50 -1.71317 -0.00033 0.00000 0.06480 0.06473 -1.64844 D51 0.22944 -0.00045 0.00000 0.03597 0.03472 0.26417 D52 2.53610 0.00047 0.00000 0.13648 0.13517 2.67126 D53 -1.16201 -0.00020 0.00000 0.05477 0.05412 -1.10790 D54 -2.00644 -0.00037 0.00000 -0.01145 -0.01171 -2.01815 D55 0.30021 0.00056 0.00000 0.08906 0.08873 0.38895 D56 2.88529 -0.00011 0.00000 0.00735 0.00769 2.89297 D57 0.78735 -0.00054 0.00000 -0.04698 -0.04698 0.74037 D58 3.09400 0.00038 0.00000 0.05354 0.05347 -3.13572 D59 -0.60411 -0.00029 0.00000 -0.02818 -0.02758 -0.63169 D60 2.24813 -0.00023 0.00000 0.03190 0.03233 2.28045 D61 -1.47795 0.00023 0.00000 0.00466 0.00527 -1.47267 D62 -2.86779 -0.00031 0.00000 0.03845 0.03827 -2.82952 D63 -0.31068 0.00015 0.00000 0.01121 0.01121 -0.29946 D64 0.62224 -0.00009 0.00000 0.07537 0.07535 0.69759 D65 -3.10383 0.00037 0.00000 0.04813 0.04830 -3.05553 D66 -0.02124 0.00029 0.00000 0.05816 0.06124 0.03999 D67 -1.88901 -0.00026 0.00000 -0.03991 -0.03879 -1.92781 D68 1.78151 0.00055 0.00000 0.03396 0.03400 1.81551 Item Value Threshold Converged? Maximum Force 0.002345 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.204244 0.001800 NO RMS Displacement 0.046848 0.001200 NO Predicted change in Energy=-6.006279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188454 0.517116 -0.244106 2 1 0 0.014948 1.553014 -0.478265 3 6 0 -0.839309 -0.188024 0.360095 4 1 0 -1.835925 0.218471 0.325473 5 1 0 -0.817535 -1.260750 0.418500 6 6 0 1.501813 0.060423 -0.227524 7 1 0 1.702515 -0.986849 -0.346393 8 1 0 2.277810 0.707414 -0.613672 9 6 0 0.859030 -0.547500 2.356685 10 1 0 0.919239 -1.603751 2.552375 11 6 0 -0.396184 0.036295 2.302488 12 1 0 -1.216763 -0.455648 2.795761 13 1 0 -0.470004 1.110605 2.340776 14 6 0 1.939260 0.084362 1.725414 15 1 0 2.023465 1.153421 1.783851 16 1 0 2.886969 -0.424562 1.710183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076114 0.000000 3 C 1.385127 2.112775 0.000000 4 H 2.124081 2.419242 1.076884 0.000000 5 H 2.147525 3.068303 1.074535 1.798296 0.000000 6 C 1.390595 2.121666 2.426494 3.386928 2.746310 7 H 2.136528 3.052241 2.756468 3.797994 2.647779 8 H 2.130306 2.419487 3.386217 4.247808 3.810539 9 C 2.889151 3.627889 2.645742 3.460537 2.660104 10 H 3.585028 4.468522 3.146882 3.983782 2.772626 11 C 2.656714 3.194065 2.004886 2.452474 2.325784 12 H 3.487362 4.033743 2.479227 2.634411 2.541445 13 H 2.732657 2.894460 2.397065 2.592892 3.072335 14 C 2.670507 3.273548 3.107851 4.028628 3.334257 15 H 2.807982 3.051390 3.467280 4.230353 3.970351 16 H 3.462367 4.116869 3.970370 4.963531 4.011359 6 7 8 9 10 6 C 0.000000 7 H 1.072936 0.000000 8 H 1.081610 1.809125 0.000000 9 C 2.731460 2.865506 3.522892 0.000000 10 H 3.291915 3.065444 4.148621 1.075912 0.000000 11 C 3.162899 3.530996 4.013058 1.385394 2.117199 12 H 4.098443 4.321746 5.018864 2.123709 2.437187 13 H 3.403984 4.042280 4.054850 2.125064 3.056550 14 C 2.001474 2.344339 2.444204 1.401660 2.138700 15 H 2.347849 3.036727 2.451883 2.139435 3.067889 16 H 2.430756 2.438976 2.655700 2.132045 2.443714 11 12 13 14 15 11 C 0.000000 12 H 1.076419 0.000000 13 H 1.077524 1.793825 0.000000 14 C 2.406164 3.376054 2.690056 0.000000 15 H 2.715079 3.756613 2.555266 1.073961 0.000000 16 H 3.367834 4.245005 3.744817 1.075820 1.800305 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 1.349338 -0.424148 -0.250344 2 1 0 1.781285 -0.610622 -1.218160 3 6 0 0.560236 -1.417565 0.305552 4 1 0 0.624881 -2.414858 -0.095578 5 1 0 0.284531 -1.392010 1.343801 6 6 0 1.308717 0.888497 0.206896 7 1 0 1.220911 1.083192 1.258360 8 1 0 1.859532 1.642247 -0.339312 9 6 0 -1.375404 0.385690 0.266512 10 1 0 -1.779888 0.456979 1.260944 11 6 0 -1.268919 -0.870992 -0.306836 12 1 0 -1.895018 -1.663610 0.065232 13 1 0 -1.090136 -0.943330 -1.366959 14 6 0 -0.572094 1.430091 -0.211578 15 1 0 -0.405760 1.516635 -1.269045 16 1 0 -0.611573 2.375938 0.299501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6017652 4.0443302 2.4707763 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8848279530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.617056783 A.U. after 14 cycles Convg = 0.5960D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614099 0.000219459 -0.005789635 2 1 0.000414520 0.000387077 0.002366451 3 6 -0.004774979 -0.002579516 0.003025484 4 1 0.000505774 0.000038330 0.000047277 5 1 0.000905756 0.000801451 -0.006367198 6 6 0.001622813 -0.001318075 0.006003999 7 1 -0.000916401 -0.000688150 -0.001824330 8 1 -0.003152879 -0.003756347 -0.000744461 9 6 0.008047018 0.004900367 -0.009610102 10 1 0.001159315 0.000370720 0.000085736 11 6 -0.001645750 0.006703434 0.009277544 12 1 -0.001530342 -0.001558196 -0.003314287 13 1 0.000537230 -0.002178641 -0.000943482 14 6 -0.001297984 -0.002304178 0.004363433 15 1 -0.000378240 -0.000011482 0.002244622 16 1 0.001118249 0.000973747 0.001178947 ------------------------------------------------------------------- Cartesian Forces: Max 0.009610102 RMS 0.003425442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004359415 RMS 0.001249099 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07215 -0.00053 0.00755 0.00985 0.01175 Eigenvalues --- 0.01422 0.01554 0.01599 0.01752 0.01831 Eigenvalues --- 0.01996 0.02022 0.02423 0.02835 0.03366 Eigenvalues --- 0.04007 0.04658 0.04906 0.05480 0.06666 Eigenvalues --- 0.06954 0.07100 0.07620 0.07906 0.08404 Eigenvalues --- 0.09599 0.09981 0.11428 0.21827 0.27039 Eigenvalues --- 0.29634 0.30239 0.30849 0.34412 0.39005 Eigenvalues --- 0.39150 0.39797 0.39881 0.40365 0.40469 Eigenvalues --- 0.42845 0.50548 Eigenvectors required to have negative eigenvalues: R12 D18 R8 D14 R18 1 0.43905 0.28245 -0.26235 0.20312 -0.20288 R3 D58 D26 R15 D22 1 -0.18654 0.18364 0.17572 0.17233 0.16546 RFO step: Lambda0=7.580301762D-07 Lambda=-3.47463913D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.05499905 RMS(Int)= 0.00272484 Iteration 2 RMS(Cart)= 0.00246277 RMS(Int)= 0.00122609 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00122608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03356 -0.00021 0.00000 0.00051 0.00051 2.03407 R2 2.61751 0.00169 0.00000 0.01156 0.01215 2.62966 R3 2.62784 0.00239 0.00000 -0.00187 -0.00223 2.62562 R4 5.02046 0.00070 0.00000 0.03164 0.03098 5.05144 R5 5.16397 0.00005 0.00000 0.11194 0.11153 5.27550 R6 2.03502 -0.00046 0.00000 -0.00039 -0.00039 2.03462 R7 2.03058 -0.00113 0.00000 0.00017 0.00017 2.03075 R8 4.68506 0.00150 0.00000 -0.09124 -0.08992 4.59514 R9 2.02755 0.00030 0.00000 -0.00074 0.00011 2.02767 R10 2.04395 -0.00186 0.00000 -0.00707 -0.00599 2.03796 R11 5.16171 -0.00198 0.00000 -0.06177 -0.06267 5.09905 R12 3.78224 0.00316 0.00000 0.00283 0.00126 3.78349 R13 5.41502 -0.00008 0.00000 -0.15091 -0.15045 5.26457 R14 6.65730 -0.00381 0.00000 -0.04724 -0.04969 6.60761 R15 4.61888 0.00188 0.00000 -0.01073 -0.00812 4.61076 R16 2.03318 -0.00028 0.00000 -0.00038 -0.00038 2.03280 R17 2.61801 0.00393 0.00000 0.00200 0.00238 2.62040 R18 2.64875 -0.00369 0.00000 -0.01464 -0.01251 2.63625 R19 2.03414 0.00055 0.00000 -0.00356 -0.00413 2.03000 R20 2.03622 -0.00233 0.00000 -0.00643 -0.00560 2.03062 R21 2.02949 0.00008 0.00000 0.00057 0.00057 2.03006 R22 2.03300 0.00051 0.00000 0.00042 0.00042 2.03342 A1 2.05481 -0.00035 0.00000 0.00744 0.00864 2.06345 A2 2.06124 -0.00005 0.00000 -0.00372 -0.00398 2.05726 A3 1.92550 -0.00083 0.00000 0.00957 0.00909 1.93459 A4 1.52870 -0.00039 0.00000 0.01184 0.01315 1.54184 A5 2.12751 0.00042 0.00000 -0.01152 -0.01322 2.11428 A6 0.83180 0.00192 0.00000 -0.01365 -0.01444 0.81737 A7 1.06918 0.00131 0.00000 -0.04576 -0.04634 1.02284 A8 1.70820 -0.00083 0.00000 -0.01811 -0.01817 1.69003 A9 1.86254 -0.00096 0.00000 0.01239 0.01099 1.87353 A10 2.07203 0.00090 0.00000 -0.00601 -0.00548 2.06655 A11 2.11402 -0.00320 0.00000 -0.01282 -0.01365 2.10037 A12 2.20988 -0.00230 0.00000 0.03350 0.03054 2.24043 A13 1.97941 0.00131 0.00000 -0.00113 -0.00152 1.97790 A14 1.50218 0.00063 0.00000 0.02996 0.03123 1.53341 A15 1.41205 0.00436 0.00000 -0.02643 -0.02559 1.38646 A16 2.08968 -0.00014 0.00000 -0.01693 -0.01643 2.07324 A17 2.06791 -0.00039 0.00000 0.01919 0.01969 2.08760 A18 1.43248 0.00108 0.00000 0.02039 0.01906 1.45153 A19 1.78660 0.00089 0.00000 -0.01360 -0.01730 1.76930 A20 1.99337 -0.00036 0.00000 0.00025 -0.00005 1.99332 A21 1.64977 0.00068 0.00000 0.01406 0.01468 1.66445 A22 1.95779 -0.00044 0.00000 -0.04756 -0.04781 1.90998 A23 1.65330 -0.00004 0.00000 0.01882 0.01868 1.67199 A24 0.53690 0.00009 0.00000 0.00147 0.00171 0.53861 A25 1.57538 -0.00054 0.00000 -0.05870 -0.05776 1.51762 A26 1.86963 -0.00024 0.00000 -0.00449 -0.00648 1.86315 A27 0.94889 0.00144 0.00000 0.05952 0.05935 1.00824 A28 2.07205 -0.00055 0.00000 -0.07294 -0.07359 1.99847 A29 1.75361 0.00009 0.00000 0.04450 0.04393 1.79754 A30 2.06180 0.00010 0.00000 0.00240 0.00236 2.06416 A31 2.07299 -0.00085 0.00000 -0.00977 -0.00910 2.06389 A32 2.08367 0.00110 0.00000 0.00598 0.00506 2.08873 A33 1.48507 -0.00018 0.00000 -0.01391 -0.01550 1.46957 A34 2.33191 -0.00158 0.00000 -0.04885 -0.04954 2.28237 A35 2.07166 0.00105 0.00000 -0.00784 -0.00856 2.06310 A36 2.07238 -0.00045 0.00000 0.01128 0.01159 2.08398 A37 1.96833 0.00029 0.00000 0.01434 0.01463 1.98296 A38 0.90765 0.00199 0.00000 0.03619 0.03390 0.94156 A39 1.65303 0.00109 0.00000 0.01842 0.01851 1.67154 A40 1.74474 0.00080 0.00000 0.00782 0.00731 1.75205 A41 1.35663 0.00166 0.00000 0.05783 0.05956 1.41619 A42 1.55582 0.00077 0.00000 -0.03882 -0.03778 1.51804 A43 2.07677 -0.00084 0.00000 -0.00022 0.00006 2.07683 A44 2.06239 0.00076 0.00000 0.00398 0.00446 2.06685 A45 1.98515 -0.00035 0.00000 -0.00124 -0.00160 1.98355 D1 0.29299 -0.00030 0.00000 0.01184 0.01269 0.30568 D2 2.89923 -0.00195 0.00000 -0.03036 -0.02890 2.87033 D3 -1.59273 -0.00021 0.00000 -0.05447 -0.05562 -1.64835 D4 3.13004 -0.00024 0.00000 -0.01787 -0.01825 3.11179 D5 -0.54690 -0.00189 0.00000 -0.06007 -0.05985 -0.60675 D6 1.24432 -0.00015 0.00000 -0.08418 -0.08656 1.15776 D7 1.91562 -0.00025 0.00000 0.01245 0.01106 1.92667 D8 -1.76133 -0.00191 0.00000 -0.02975 -0.03054 -1.79187 D9 0.02989 -0.00017 0.00000 -0.05385 -0.05725 -0.02736 D10 1.51417 0.00044 0.00000 -0.01246 -0.01252 1.50165 D11 -2.16278 -0.00122 0.00000 -0.05466 -0.05411 -2.21689 D12 -0.37156 0.00052 0.00000 -0.07876 -0.08082 -0.45238 D13 -2.76408 -0.00001 0.00000 -0.08340 -0.08411 -2.84820 D14 -0.18269 -0.00186 0.00000 -0.07831 -0.07785 -0.26054 D15 2.10801 -0.00170 0.00000 -0.04270 -0.04348 2.06453 D16 1.72834 -0.00134 0.00000 -0.08575 -0.08532 1.64302 D17 0.68312 -0.00002 0.00000 -0.05544 -0.05539 0.62773 D18 -3.01867 -0.00187 0.00000 -0.05035 -0.04913 -3.06780 D19 -0.72796 -0.00171 0.00000 -0.01474 -0.01476 -0.74273 D20 -1.10764 -0.00135 0.00000 -0.05779 -0.05660 -1.16424 D21 1.45754 0.00159 0.00000 -0.08110 -0.08122 1.37632 D22 -2.24425 -0.00026 0.00000 -0.07601 -0.07496 -2.31922 D23 0.04645 -0.00011 0.00000 -0.04040 -0.04059 0.00586 D24 -0.33323 0.00025 0.00000 -0.08345 -0.08242 -0.41565 D25 1.83754 0.00102 0.00000 -0.10322 -0.10459 1.73295 D26 -1.86425 -0.00083 0.00000 -0.09812 -0.09833 -1.96258 D27 0.42646 -0.00067 0.00000 -0.06252 -0.06396 0.36249 D28 0.04678 -0.00031 0.00000 -0.10556 -0.10580 -0.05902 D29 -2.25423 0.00121 0.00000 0.09028 0.09038 -2.16386 D30 1.83481 0.00076 0.00000 0.14578 0.14361 1.97842 D31 2.11777 0.00086 0.00000 0.08916 0.08730 2.20507 D32 -0.07637 0.00042 0.00000 0.14466 0.14053 0.06415 D33 -0.09113 0.00037 0.00000 0.08023 0.07975 -0.01138 D34 -2.28527 -0.00008 0.00000 0.13573 0.13298 -2.15229 D35 -0.06923 0.00039 0.00000 0.12717 0.13069 0.06145 D36 -2.22119 -0.00039 0.00000 0.09617 0.09615 -2.12504 D37 2.06397 -0.00095 0.00000 0.09961 0.10090 2.16487 D38 2.05809 0.00024 0.00000 0.07199 0.07259 2.13068 D39 -0.08862 0.00031 0.00000 0.07638 0.07734 -0.01127 D40 -1.28997 0.00073 0.00000 0.10766 0.10724 -1.18273 D41 2.98386 0.00070 0.00000 0.10330 0.10305 3.08691 D42 2.86780 0.00047 0.00000 0.12422 0.12403 2.99183 D43 0.85844 0.00043 0.00000 0.11986 0.11984 0.97828 D44 2.85215 0.00014 0.00000 0.20869 0.20829 3.06043 D45 0.04607 -0.00012 0.00000 -0.03977 -0.04022 0.00585 D46 2.45316 -0.00171 0.00000 -0.11395 -0.11453 2.33863 D47 -1.32600 -0.00012 0.00000 -0.07937 -0.07926 -1.40526 D48 -0.27638 -0.00036 0.00000 -0.06842 -0.06807 -0.34445 D49 2.13072 -0.00195 0.00000 -0.14260 -0.14238 1.98834 D50 -1.64844 -0.00036 0.00000 -0.10802 -0.10711 -1.75555 D51 0.26417 -0.00020 0.00000 -0.05325 -0.05488 0.20928 D52 2.67126 -0.00179 0.00000 -0.12743 -0.12919 2.54207 D53 -1.10790 -0.00020 0.00000 -0.09285 -0.09392 -1.20182 D54 -2.01815 0.00039 0.00000 0.00396 0.00393 -2.01422 D55 0.38895 -0.00120 0.00000 -0.07022 -0.07038 0.31856 D56 2.89297 0.00039 0.00000 -0.03564 -0.03511 2.85786 D57 0.74037 0.00119 0.00000 -0.00215 -0.00281 0.73756 D58 -3.13572 -0.00040 0.00000 -0.07632 -0.07712 3.07034 D59 -0.63169 0.00119 0.00000 -0.04175 -0.04185 -0.67355 D60 2.28045 -0.00016 0.00000 -0.02165 -0.02318 2.25728 D61 -1.47267 -0.00102 0.00000 -0.01772 -0.01862 -1.49129 D62 -2.82952 0.00117 0.00000 -0.04780 -0.04821 -2.87773 D63 -0.29946 0.00031 0.00000 -0.04388 -0.04365 -0.34312 D64 0.69759 0.00015 0.00000 -0.04435 -0.04398 0.65361 D65 -3.05553 -0.00070 0.00000 -0.04042 -0.03942 -3.09496 D66 0.03999 -0.00020 0.00000 -0.07632 -0.07310 -0.03310 D67 -1.92781 0.00036 0.00000 0.00576 0.00759 -1.92021 D68 1.81551 -0.00085 0.00000 -0.02640 -0.02527 1.79024 Item Value Threshold Converged? Maximum Force 0.004359 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.240150 0.001800 NO RMS Displacement 0.055129 0.001200 NO Predicted change in Energy=-2.127555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204653 0.524230 -0.245656 2 1 0 0.085806 1.572434 -0.459545 3 6 0 -0.849640 -0.146122 0.367142 4 1 0 -1.825926 0.307391 0.346627 5 1 0 -0.879517 -1.220315 0.373400 6 6 0 1.494457 0.008125 -0.222772 7 1 0 1.626861 -1.054836 -0.285251 8 1 0 2.304937 0.580332 -0.645544 9 6 0 0.885864 -0.534475 2.349390 10 1 0 0.990619 -1.590249 2.526918 11 6 0 -0.392685 0.000595 2.306696 12 1 0 -1.195909 -0.568576 2.736639 13 1 0 -0.522945 1.063566 2.395018 14 6 0 1.937080 0.137740 1.725521 15 1 0 1.961841 1.211177 1.759508 16 1 0 2.912286 -0.316981 1.733548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076385 0.000000 3 C 1.391555 2.124124 0.000000 4 H 2.126280 2.430013 1.076676 0.000000 5 H 2.145248 3.070031 1.074627 1.797302 0.000000 6 C 1.389418 2.118353 2.422102 3.382117 2.738656 7 H 2.125486 3.050865 2.717431 3.765192 2.596755 8 H 2.138750 2.437910 3.391847 4.257104 3.797543 9 C 2.884297 3.601287 2.663099 3.474709 2.737058 10 H 3.574343 4.442995 3.183816 4.035794 2.876091 11 C 2.673109 3.217409 1.998050 2.447484 2.337790 12 H 3.471294 4.054911 2.431642 2.622289 2.471794 13 H 2.791673 2.962778 2.383769 2.542728 3.070862 14 C 2.652586 3.203134 3.113129 4.011277 3.406723 15 H 2.753232 2.928174 3.418386 4.142492 3.988329 16 H 3.457768 4.045804 4.006039 4.976349 4.128413 6 7 8 9 10 6 C 0.000000 7 H 1.072996 0.000000 8 H 1.078442 1.806481 0.000000 9 C 2.698299 2.785890 3.496598 0.000000 10 H 3.220163 2.932535 4.062434 1.075709 0.000000 11 C 3.155879 3.451187 4.040914 1.386654 2.119626 12 H 4.040887 4.163688 5.001508 2.117760 2.422541 13 H 3.469393 4.036475 4.180365 2.130859 3.057942 14 C 2.002139 2.358321 2.439909 1.395041 2.126963 15 H 2.365421 3.070515 2.509971 2.133773 3.062708 16 H 2.437852 2.504456 2.614216 2.129073 2.437920 11 12 13 14 15 11 C 0.000000 12 H 1.074232 0.000000 13 H 1.074558 1.798186 0.000000 14 C 2.405073 3.367026 2.712397 0.000000 15 H 2.703464 3.754157 2.569012 1.074260 0.000000 16 H 3.369301 4.236362 3.760886 1.076041 1.799802 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 -1.375157 0.323109 -0.262553 2 1 0 -1.794231 0.425629 -1.248693 3 6 0 -0.653503 1.391890 0.260275 4 1 0 -0.774753 2.361624 -0.191550 5 1 0 -0.434445 1.436602 1.311387 6 6 0 -1.235593 -0.959218 0.253820 7 1 0 -1.084283 -1.077527 1.309485 8 1 0 -1.754305 -1.781193 -0.213440 9 6 0 1.385999 -0.320558 0.267425 10 1 0 1.770781 -0.409204 1.268042 11 6 0 1.223384 0.950081 -0.263465 12 1 0 1.748602 1.764822 0.199479 13 1 0 1.097423 1.066473 -1.324249 14 6 0 0.653090 -1.386385 -0.255065 15 1 0 0.473565 -1.425616 -1.313492 16 1 0 0.762329 -2.355133 0.200411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5992382 4.0629690 2.4785672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0915725380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.618620884 A.U. after 14 cycles Convg = 0.6968D-08 -V/T = 2.0016 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 -0.000807351 -0.000514398 -0.002628608 2 1 -0.000694760 -0.000251556 0.001219623 3 6 -0.000658665 0.000085415 0.000023971 4 1 0.000194025 -0.000039398 0.000352164 5 1 0.001295135 0.000572108 -0.004256505 6 6 -0.000791499 -0.002234072 0.004166157 7 1 0.000426241 -0.000686992 -0.001907732 8 1 -0.002475782 -0.001139130 -0.000655209 9 6 0.005695473 0.003140812 -0.007288619 10 1 0.000368890 0.000123365 0.000413632 11 6 -0.003427619 0.001847864 0.003157713 12 1 -0.002009059 0.000068047 0.001062525 13 1 0.000805541 -0.000169693 -0.000389702 14 6 0.001569438 -0.001172589 0.005348555 15 1 -0.000139911 -0.000098377 0.001457144 16 1 0.000649904 0.000468593 -0.000075110 ------------------------------------------------------------------- Cartesian Forces: Max 0.007288619 RMS 0.002178681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004389596 RMS 0.000918433 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 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07294 0.00265 0.00854 0.00889 0.01156 Eigenvalues --- 0.01442 0.01539 0.01612 0.01718 0.01821 Eigenvalues --- 0.02010 0.02116 0.02440 0.02812 0.03488 Eigenvalues --- 0.04148 0.04807 0.05156 0.05507 0.06714 Eigenvalues --- 0.07007 0.07281 0.07757 0.08005 0.08553 Eigenvalues --- 0.09768 0.10331 0.11872 0.22030 0.27082 Eigenvalues --- 0.29871 0.30817 0.30941 0.34772 0.39014 Eigenvalues --- 0.39164 0.39799 0.39887 0.40366 0.40475 Eigenvalues --- 0.43156 0.50823 Eigenvectors required to have negative eigenvalues: R12 D18 R8 D14 R18 1 0.43002 0.28319 -0.26811 0.21082 -0.19705 R3 D58 D26 D22 R15 1 -0.18707 0.17830 0.17681 0.16795 0.16439 RFO step: Lambda0=4.450420232D-06 Lambda=-1.36568546D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01467664 RMS(Int)= 0.00021497 Iteration 2 RMS(Cart)= 0.00017998 RMS(Int)= 0.00010134 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03407 -0.00041 0.00000 -0.00099 -0.00099 2.03309 R2 2.62966 -0.00151 0.00000 -0.00429 -0.00423 2.62543 R3 2.62562 0.00111 0.00000 0.00066 0.00060 2.62621 R4 5.05144 0.00011 0.00000 0.00980 0.00986 5.06130 R5 5.27550 0.00007 0.00000 -0.01313 -0.01324 5.26225 R6 2.03462 -0.00020 0.00000 -0.00109 -0.00109 2.03353 R7 2.03075 -0.00063 0.00000 -0.00066 -0.00066 2.03009 R8 4.59514 0.00235 0.00000 0.05331 0.05342 4.64855 R9 2.02767 0.00049 0.00000 0.00335 0.00323 2.03090 R10 2.03796 -0.00086 0.00000 -0.00489 -0.00487 2.03309 R11 5.09905 -0.00168 0.00000 -0.04109 -0.04110 5.05795 R12 3.78349 0.00298 0.00000 0.03311 0.03296 3.81645 R13 5.26457 0.00003 0.00000 -0.01577 -0.01573 5.24884 R14 6.60761 -0.00253 0.00000 -0.03686 -0.03700 6.57061 R15 4.61076 0.00163 0.00000 0.02523 0.02541 4.63617 R16 2.03280 -0.00002 0.00000 0.00054 0.00054 2.03334 R17 2.62040 0.00439 0.00000 0.00513 0.00519 2.62559 R18 2.63625 -0.00116 0.00000 -0.01155 -0.01133 2.62491 R19 2.03000 0.00088 0.00000 0.00351 0.00343 2.03344 R20 2.03062 -0.00055 0.00000 -0.00005 -0.00008 2.03054 R21 2.03006 -0.00006 0.00000 0.00031 0.00031 2.03037 R22 2.03342 0.00039 0.00000 0.00012 0.00012 2.03354 A1 2.06345 -0.00055 0.00000 -0.00088 -0.00071 2.06274 A2 2.05726 0.00035 0.00000 0.00513 0.00492 2.06218 A3 1.93459 -0.00060 0.00000 -0.01865 -0.01870 1.91589 A4 1.54184 -0.00048 0.00000 -0.01947 -0.01948 1.52236 A5 2.11428 0.00025 0.00000 -0.00919 -0.00932 2.10497 A6 0.81737 0.00082 0.00000 0.01258 0.01259 0.82995 A7 1.02284 0.00078 0.00000 0.01358 0.01358 1.03642 A8 1.69003 -0.00020 0.00000 -0.01165 -0.01165 1.67837 A9 1.87353 -0.00039 0.00000 -0.00991 -0.00987 1.86366 A10 2.06655 0.00077 0.00000 0.01046 0.01035 2.07690 A11 2.10037 -0.00275 0.00000 -0.02571 -0.02565 2.07472 A12 2.24043 -0.00056 0.00000 -0.01732 -0.01729 2.22313 A13 1.97790 0.00118 0.00000 0.00741 0.00737 1.98527 A14 1.53341 -0.00031 0.00000 -0.00912 -0.00904 1.52437 A15 1.38646 0.00286 0.00000 0.04569 0.04571 1.43217 A16 2.07324 0.00050 0.00000 0.00247 0.00222 2.07546 A17 2.08760 -0.00056 0.00000 -0.01027 -0.01019 2.07741 A18 1.45153 0.00081 0.00000 0.01146 0.01149 1.46302 A19 1.76930 0.00119 0.00000 0.01083 0.01066 1.77996 A20 1.99332 -0.00055 0.00000 -0.00637 -0.00659 1.98673 A21 1.66445 0.00025 0.00000 0.01736 0.01727 1.68172 A22 1.90998 -0.00013 0.00000 -0.00229 -0.00229 1.90769 A23 1.67199 -0.00024 0.00000 0.00794 0.00789 1.67988 A24 0.53861 0.00012 0.00000 0.00236 0.00231 0.54093 A25 1.51762 -0.00027 0.00000 -0.00461 -0.00455 1.51307 A26 1.86315 -0.00020 0.00000 0.00499 0.00483 1.86797 A27 1.00824 0.00124 0.00000 0.02819 0.02816 1.03640 A28 1.99847 -0.00005 0.00000 -0.00397 -0.00400 1.99447 A29 1.79754 -0.00017 0.00000 0.00906 0.00909 1.80663 A30 2.06416 -0.00038 0.00000 -0.00303 -0.00317 2.06099 A31 2.06389 -0.00052 0.00000 -0.00109 -0.00127 2.06262 A32 2.08873 0.00123 0.00000 0.01555 0.01536 2.10409 A33 1.46957 -0.00037 0.00000 -0.00765 -0.00766 1.46191 A34 2.28237 -0.00056 0.00000 0.00813 0.00810 2.29048 A35 2.06310 0.00072 0.00000 0.01098 0.01094 2.07404 A36 2.08398 -0.00082 0.00000 -0.00943 -0.00946 2.07451 A37 1.98296 0.00037 0.00000 0.00204 0.00209 1.98504 A38 0.94156 0.00029 0.00000 -0.00286 -0.00292 0.93863 A39 1.67154 0.00093 0.00000 0.01438 0.01415 1.68569 A40 1.75205 0.00068 0.00000 0.00357 0.00361 1.75566 A41 1.41619 0.00116 0.00000 0.02028 0.02013 1.43632 A42 1.51804 0.00068 0.00000 0.00231 0.00233 1.52037 A43 2.07683 -0.00079 0.00000 -0.00298 -0.00305 2.07378 A44 2.06685 0.00133 0.00000 0.01120 0.01110 2.07796 A45 1.98355 -0.00040 0.00000 0.00105 0.00100 1.98456 D1 0.30568 -0.00020 0.00000 0.00695 0.00695 0.31263 D2 2.87033 -0.00133 0.00000 -0.00531 -0.00528 2.86505 D3 -1.64835 -0.00004 0.00000 0.02562 0.02554 -1.62281 D4 3.11179 0.00003 0.00000 -0.00867 -0.00872 3.10307 D5 -0.60675 -0.00110 0.00000 -0.02094 -0.02095 -0.62770 D6 1.15776 0.00018 0.00000 0.00999 0.00986 1.16762 D7 1.92667 -0.00017 0.00000 -0.01322 -0.01326 1.91341 D8 -1.79187 -0.00130 0.00000 -0.02549 -0.02549 -1.81736 D9 -0.02736 -0.00002 0.00000 0.00544 0.00532 -0.02204 D10 1.50165 0.00023 0.00000 -0.00899 -0.00907 1.49258 D11 -2.21689 -0.00089 0.00000 -0.02126 -0.02130 -2.23819 D12 -0.45238 0.00039 0.00000 0.00967 0.00951 -0.44287 D13 -2.84820 0.00035 0.00000 -0.01360 -0.01365 -2.86184 D14 -0.26054 -0.00101 0.00000 -0.04341 -0.04341 -0.30395 D15 2.06453 -0.00087 0.00000 -0.03244 -0.03258 2.03195 D16 1.64302 -0.00084 0.00000 -0.04162 -0.04158 1.60145 D17 0.62773 0.00029 0.00000 0.00308 0.00307 0.63080 D18 -3.06780 -0.00106 0.00000 -0.02674 -0.02669 -3.09449 D19 -0.74273 -0.00093 0.00000 -0.01576 -0.01586 -0.75859 D20 -1.16424 -0.00090 0.00000 -0.02494 -0.02486 -1.18910 D21 1.37632 0.00106 0.00000 0.01446 0.01450 1.39081 D22 -2.31922 -0.00029 0.00000 -0.01536 -0.01527 -2.33448 D23 0.00586 -0.00015 0.00000 -0.00438 -0.00444 0.00142 D24 -0.41565 -0.00012 0.00000 -0.01356 -0.01343 -0.42908 D25 1.73295 0.00101 0.00000 0.01339 0.01339 1.74634 D26 -1.96258 -0.00035 0.00000 -0.01643 -0.01637 -1.97895 D27 0.36249 -0.00021 0.00000 -0.00545 -0.00554 0.35695 D28 -0.05902 -0.00018 0.00000 -0.01463 -0.01454 -0.07355 D29 -2.16386 0.00027 0.00000 0.01632 0.01614 -2.14771 D30 1.97842 -0.00014 0.00000 0.00488 0.00473 1.98315 D31 2.20507 0.00045 0.00000 0.00063 0.00051 2.20558 D32 0.06415 0.00004 0.00000 -0.01081 -0.01090 0.05325 D33 -0.01138 0.00032 0.00000 0.00859 0.00864 -0.00274 D34 -2.15229 -0.00008 0.00000 -0.00284 -0.00277 -2.15506 D35 0.06145 0.00005 0.00000 -0.01137 -0.01127 0.05019 D36 -2.12504 -0.00043 0.00000 -0.00825 -0.00842 -2.13346 D37 2.16487 -0.00135 0.00000 -0.01215 -0.01226 2.15261 D38 2.13068 -0.00026 0.00000 0.00807 0.00802 2.13871 D39 -0.01127 0.00032 0.00000 0.00840 0.00853 -0.00274 D40 -1.18273 0.00059 0.00000 0.02098 0.02110 -1.16164 D41 3.08691 0.00063 0.00000 0.01558 0.01567 3.10258 D42 2.99183 -0.00028 0.00000 0.01088 0.01092 3.00274 D43 0.97828 -0.00024 0.00000 0.00548 0.00549 0.98377 D44 3.06043 -0.00116 0.00000 0.01203 0.01190 3.07233 D45 0.00585 -0.00016 0.00000 -0.00435 -0.00442 0.00142 D46 2.33863 -0.00081 0.00000 0.00450 0.00441 2.34304 D47 -1.40526 -0.00018 0.00000 0.01163 0.01151 -1.39374 D48 -0.34445 -0.00028 0.00000 -0.00935 -0.00941 -0.35385 D49 1.98834 -0.00093 0.00000 -0.00049 -0.00057 1.98777 D50 -1.75555 -0.00030 0.00000 0.00664 0.00653 -1.74902 D51 0.20928 -0.00018 0.00000 -0.00531 -0.00541 0.20388 D52 2.54207 -0.00083 0.00000 0.00354 0.00343 2.54550 D53 -1.20182 -0.00020 0.00000 0.01067 0.01053 -1.19129 D54 -2.01422 0.00029 0.00000 -0.00563 -0.00560 -2.01982 D55 0.31856 -0.00036 0.00000 0.00323 0.00324 0.32180 D56 2.85786 0.00027 0.00000 0.01036 0.01034 2.86820 D57 0.73756 0.00110 0.00000 0.02613 0.02626 0.76382 D58 3.07034 0.00045 0.00000 0.03499 0.03510 3.10544 D59 -0.67355 0.00108 0.00000 0.04212 0.04220 -0.63135 D60 2.25728 -0.00036 0.00000 -0.01201 -0.01168 2.24559 D61 -1.49129 -0.00024 0.00000 0.00457 0.00482 -1.48647 D62 -2.87773 0.00081 0.00000 0.00683 0.00690 -2.87083 D63 -0.34312 0.00093 0.00000 0.02341 0.02341 -0.31971 D64 0.65361 -0.00003 0.00000 -0.02449 -0.02457 0.62905 D65 -3.09496 0.00009 0.00000 -0.00791 -0.00807 -3.10302 D66 -0.03310 0.00000 0.00000 0.00555 0.00560 -0.02750 D67 -1.92021 0.00027 0.00000 -0.00122 -0.00125 -1.92146 D68 1.79024 0.00009 0.00000 -0.00389 -0.00395 1.78629 Item Value Threshold Converged? Maximum Force 0.004390 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.104087 0.001800 NO RMS Displacement 0.014668 0.001200 NO Predicted change in Energy=-7.039579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198057 0.524536 -0.248134 2 1 0 0.086414 1.577318 -0.439622 3 6 0 -0.858356 -0.148873 0.352466 4 1 0 -1.835985 0.300737 0.343717 5 1 0 -0.875605 -1.222471 0.318320 6 6 0 1.483154 -0.003562 -0.216584 7 1 0 1.609259 -1.068439 -0.288214 8 1 0 2.289934 0.559940 -0.651393 9 6 0 0.893063 -0.529075 2.340670 10 1 0 1.000860 -1.584370 2.520955 11 6 0 -0.390577 0.001846 2.311891 12 1 0 -1.194585 -0.560006 2.754354 13 1 0 -0.513329 1.066538 2.389009 14 6 0 1.949825 0.145534 1.742673 15 1 0 1.968424 1.219022 1.783515 16 1 0 2.927229 -0.304639 1.748016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075864 0.000000 3 C 1.389319 2.121257 0.000000 4 H 2.130188 2.436986 1.076097 0.000000 5 H 2.127358 3.055941 1.074279 1.800871 0.000000 6 C 1.389733 2.121276 2.414042 3.379826 2.708432 7 H 2.128536 3.056471 2.710202 3.760809 2.562452 8 H 2.130685 2.436268 3.379627 4.252133 3.760049 9 C 2.880110 3.580168 2.676748 3.481971 2.774687 10 H 3.572091 4.426907 3.196824 4.042486 2.916110 11 C 2.678325 3.206316 2.020119 2.460133 2.389253 12 H 3.482904 4.051000 2.459908 2.638835 2.544577 13 H 2.784665 2.936280 2.396617 2.553251 3.107822 14 C 2.678740 3.206980 3.147258 4.039001 3.447213 15 H 2.782824 2.934736 3.451047 4.170108 4.024449 16 H 3.481455 4.049414 4.037633 5.002675 4.165093 6 7 8 9 10 6 C 0.000000 7 H 1.074707 0.000000 8 H 1.075866 1.801898 0.000000 9 C 2.676550 2.777567 3.477016 0.000000 10 H 3.197762 2.920234 4.040244 1.075997 0.000000 11 C 3.147075 3.450420 4.034558 1.389402 2.120350 12 H 4.038117 4.168605 4.999527 2.128466 2.433881 13 H 3.452560 4.028774 4.166409 2.127500 3.055730 14 C 2.019579 2.390443 2.453357 1.389044 2.121043 15 H 2.393867 3.107015 2.542938 2.126657 3.055978 16 H 2.456757 2.542965 2.628842 2.130596 2.438451 11 12 13 14 15 11 C 0.000000 12 H 1.076049 0.000000 13 H 1.074516 1.800898 0.000000 14 C 2.412911 3.377662 2.707974 0.000000 15 H 2.706582 3.756608 2.559096 1.074426 0.000000 16 H 3.379309 4.250563 3.758781 1.076105 1.800586 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 1.414235 0.002257 -0.275646 2 1 0 1.814099 0.003064 -1.274440 3 6 0 0.978967 -1.205266 0.255992 4 1 0 1.307720 -2.123850 -0.198002 5 1 0 0.821830 -1.278683 1.316178 6 6 0 0.974352 1.208772 0.255560 7 1 0 0.819419 1.283768 1.316394 8 1 0 1.292917 2.128255 -0.203303 9 6 0 -1.412287 -0.002591 0.277333 10 1 0 -1.800992 -0.004616 1.280664 11 6 0 -0.974890 -1.208182 -0.257149 12 1 0 -1.301127 -2.126697 0.198681 13 1 0 -0.826040 -1.281242 -1.318794 14 6 0 -0.979368 1.204724 -0.255973 15 1 0 -0.828959 1.277852 -1.317302 16 1 0 -1.304922 2.123864 0.199217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887646 4.0325033 2.4696286 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7144271417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619309127 A.U. after 14 cycles Convg = 0.2872D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500380 0.000351344 -0.000066106 2 1 0.000040830 0.000062230 0.000325364 3 6 -0.000013867 -0.000483307 0.000065441 4 1 0.000109500 0.000074881 0.000114250 5 1 0.000026731 -0.000008646 -0.000039356 6 6 -0.000289221 -0.000403710 0.000291760 7 1 -0.000055478 0.000348957 0.000069312 8 1 -0.000100649 -0.000034777 -0.000422542 9 6 -0.000092266 -0.000460331 -0.000297247 10 1 0.000114600 0.000072084 0.000070743 11 6 0.000073600 0.000328766 0.000629520 12 1 -0.000214597 -0.000016789 -0.000333847 13 1 0.000011145 -0.000109946 -0.000430530 14 6 0.000171845 0.000489220 0.000321377 15 1 -0.000136733 -0.000045771 -0.000239142 16 1 -0.000145819 -0.000164204 -0.000058997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629520 RMS 0.000254584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000439302 RMS 0.000085975 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 12 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 --- -0.07272 0.00339 0.00622 0.00985 0.01215 Eigenvalues --- 0.01415 0.01538 0.01639 0.01796 0.01835 Eigenvalues --- 0.02000 0.02158 0.02504 0.02831 0.03528 Eigenvalues --- 0.04163 0.04810 0.05138 0.05502 0.06768 Eigenvalues --- 0.07045 0.07415 0.07808 0.08035 0.08559 Eigenvalues --- 0.09831 0.10504 0.12153 0.22104 0.27155 Eigenvalues --- 0.29953 0.30848 0.30963 0.35080 0.39015 Eigenvalues --- 0.39173 0.39802 0.39889 0.40367 0.40478 Eigenvalues --- 0.43255 0.50952 Eigenvectors required to have negative eigenvalues: R12 D18 R8 D14 R18 1 0.42855 0.28281 -0.27206 0.20843 -0.19519 R3 D58 D26 R15 D22 1 -0.18806 0.17940 0.17481 0.16838 0.16604 RFO step: Lambda0=4.885120079D-09 Lambda=-4.02127123D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520277 RMS(Int)= 0.00002495 Iteration 2 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00026 -0.00026 2.03283 R2 2.62543 0.00010 0.00000 0.00164 0.00164 2.62708 R3 2.62621 -0.00044 0.00000 -0.00201 -0.00201 2.62421 R4 5.06130 -0.00001 0.00000 -0.00569 -0.00569 5.05561 R5 5.26225 -0.00015 0.00000 -0.02073 -0.02074 5.24151 R6 2.03353 -0.00007 0.00000 -0.00023 -0.00023 2.03330 R7 2.03009 0.00001 0.00000 0.00003 0.00003 2.03012 R8 4.64855 -0.00016 0.00000 -0.01120 -0.01120 4.63736 R9 2.03090 -0.00029 0.00000 -0.00193 -0.00192 2.02899 R10 2.03309 -0.00006 0.00000 -0.00059 -0.00058 2.03251 R11 5.05795 -0.00001 0.00000 -0.00276 -0.00276 5.05518 R12 3.81645 -0.00013 0.00000 -0.00166 -0.00167 3.81478 R13 5.24884 -0.00006 0.00000 -0.00877 -0.00876 5.24008 R14 6.57061 0.00011 0.00000 0.00041 0.00039 6.57100 R15 4.63617 0.00009 0.00000 0.00245 0.00246 4.63863 R16 2.03334 -0.00005 0.00000 -0.00026 -0.00026 2.03308 R17 2.62559 0.00002 0.00000 -0.00009 -0.00009 2.62550 R18 2.62491 0.00001 0.00000 -0.00081 -0.00080 2.62411 R19 2.03344 0.00011 0.00000 0.00004 0.00004 2.03348 R20 2.03054 -0.00009 0.00000 -0.00008 -0.00006 2.03048 R21 2.03037 -0.00006 0.00000 -0.00036 -0.00036 2.03001 R22 2.03354 -0.00006 0.00000 -0.00016 -0.00016 2.03339 A1 2.06274 -0.00001 0.00000 -0.00169 -0.00171 2.06103 A2 2.06218 0.00000 0.00000 0.00155 0.00153 2.06371 A3 1.91589 -0.00006 0.00000 -0.01036 -0.01035 1.90554 A4 1.52236 -0.00006 0.00000 -0.01180 -0.01179 1.51057 A5 2.10497 0.00001 0.00000 -0.00280 -0.00281 2.10216 A6 0.82995 -0.00005 0.00000 -0.00095 -0.00094 0.82901 A7 1.03642 -0.00004 0.00000 -0.00057 -0.00057 1.03585 A8 1.67837 0.00009 0.00000 0.00146 0.00146 1.67983 A9 1.86366 0.00010 0.00000 0.00428 0.00428 1.86794 A10 2.07690 -0.00005 0.00000 0.00299 0.00299 2.07989 A11 2.07472 -0.00001 0.00000 -0.00300 -0.00301 2.07171 A12 2.22313 0.00008 0.00000 0.00138 0.00137 2.22450 A13 1.98527 0.00006 0.00000 0.00114 0.00116 1.98642 A14 1.52437 -0.00009 0.00000 -0.01185 -0.01185 1.51253 A15 1.43217 0.00002 0.00000 0.00904 0.00905 1.44121 A16 2.07546 0.00004 0.00000 -0.00179 -0.00179 2.07367 A17 2.07741 -0.00018 0.00000 0.00119 0.00119 2.07861 A18 1.46302 0.00000 0.00000 -0.00101 -0.00101 1.46201 A19 1.77996 -0.00010 0.00000 -0.00434 -0.00435 1.77561 A20 1.98673 0.00007 0.00000 0.00059 0.00059 1.98733 A21 1.68172 0.00010 0.00000 0.00198 0.00198 1.68370 A22 1.90769 -0.00001 0.00000 -0.00030 -0.00030 1.90739 A23 1.67988 -0.00001 0.00000 -0.00019 -0.00019 1.67969 A24 0.54093 -0.00005 0.00000 -0.00051 -0.00051 0.54041 A25 1.51307 0.00005 0.00000 -0.00033 -0.00032 1.51275 A26 1.86797 -0.00004 0.00000 -0.00229 -0.00229 1.86568 A27 1.03640 -0.00002 0.00000 0.00321 0.00321 1.03961 A28 1.99447 -0.00001 0.00000 -0.00274 -0.00275 1.99173 A29 1.80663 -0.00007 0.00000 0.00090 0.00089 1.80752 A30 2.06099 0.00012 0.00000 0.00267 0.00268 2.06367 A31 2.06262 0.00004 0.00000 0.00018 0.00018 2.06280 A32 2.10409 -0.00016 0.00000 -0.00231 -0.00232 2.10177 A33 1.46191 -0.00008 0.00000 -0.00025 -0.00025 1.46165 A34 2.29048 -0.00003 0.00000 -0.00148 -0.00148 2.28899 A35 2.07404 0.00008 0.00000 0.00413 0.00413 2.07817 A36 2.07451 -0.00002 0.00000 0.00007 0.00005 2.07456 A37 1.98504 0.00003 0.00000 0.00105 0.00102 1.98606 A38 0.93863 0.00000 0.00000 0.00123 0.00123 0.93986 A39 1.68569 -0.00007 0.00000 -0.00560 -0.00559 1.68010 A40 1.75566 -0.00008 0.00000 0.00003 0.00003 1.75569 A41 1.43632 -0.00008 0.00000 -0.00299 -0.00298 1.43333 A42 1.52037 0.00001 0.00000 -0.00136 -0.00135 1.51902 A43 2.07378 0.00013 0.00000 0.00457 0.00456 2.07834 A44 2.07796 -0.00018 0.00000 -0.00309 -0.00309 2.07486 A45 1.98456 0.00011 0.00000 0.00193 0.00193 1.98649 D1 0.31263 0.00002 0.00000 0.00191 0.00190 0.31453 D2 2.86505 0.00005 0.00000 0.00434 0.00434 2.86939 D3 -1.62281 0.00013 0.00000 0.01583 0.01583 -1.60698 D4 3.10307 0.00001 0.00000 -0.00712 -0.00712 3.09595 D5 -0.62770 0.00003 0.00000 -0.00468 -0.00468 -0.63238 D6 1.16762 0.00012 0.00000 0.00680 0.00681 1.17443 D7 1.91341 -0.00009 0.00000 -0.01205 -0.01205 1.90136 D8 -1.81736 -0.00007 0.00000 -0.00962 -0.00961 -1.82697 D9 -0.02204 0.00002 0.00000 0.00187 0.00188 -0.02016 D10 1.49258 -0.00009 0.00000 -0.01392 -0.01392 1.47866 D11 -2.23819 -0.00006 0.00000 -0.01149 -0.01148 -2.24967 D12 -0.44287 0.00002 0.00000 0.00000 0.00001 -0.44286 D13 -2.86184 -0.00003 0.00000 -0.01716 -0.01717 -2.87901 D14 -0.30395 -0.00014 0.00000 -0.01699 -0.01699 -0.32094 D15 2.03195 -0.00004 0.00000 -0.01357 -0.01358 2.01837 D16 1.60145 -0.00010 0.00000 -0.01619 -0.01619 1.58526 D17 0.63080 -0.00001 0.00000 -0.00751 -0.00750 0.62330 D18 -3.09449 -0.00012 0.00000 -0.00733 -0.00732 -3.10181 D19 -0.75859 -0.00002 0.00000 -0.00391 -0.00391 -0.76250 D20 -1.18910 -0.00009 0.00000 -0.00653 -0.00652 -1.19561 D21 1.39081 -0.00001 0.00000 -0.00630 -0.00630 1.38451 D22 -2.33448 -0.00012 0.00000 -0.00613 -0.00612 -2.34060 D23 0.00142 -0.00002 0.00000 -0.00271 -0.00271 -0.00129 D24 -0.42908 -0.00009 0.00000 -0.00533 -0.00532 -0.43441 D25 1.74634 -0.00001 0.00000 -0.00611 -0.00613 1.74022 D26 -1.97895 -0.00012 0.00000 -0.00594 -0.00595 -1.98490 D27 0.35695 -0.00003 0.00000 -0.00252 -0.00254 0.35442 D28 -0.07355 -0.00009 0.00000 -0.00514 -0.00515 -0.07870 D29 -2.14771 0.00002 0.00000 0.00650 0.00650 -2.14122 D30 1.98315 0.00000 0.00000 0.00161 0.00162 1.98477 D31 2.20558 -0.00003 0.00000 0.00010 0.00010 2.20568 D32 0.05325 -0.00005 0.00000 -0.00478 -0.00478 0.04848 D33 -0.00274 0.00004 0.00000 0.00522 0.00522 0.00248 D34 -2.15506 0.00001 0.00000 0.00034 0.00035 -2.15471 D35 0.05019 -0.00004 0.00000 -0.00441 -0.00441 0.04577 D36 -2.13346 0.00006 0.00000 0.00157 0.00155 -2.13191 D37 2.15261 -0.00001 0.00000 -0.00062 -0.00059 2.15202 D38 2.13871 0.00016 0.00000 0.00801 0.00801 2.14672 D39 -0.00274 0.00004 0.00000 0.00523 0.00522 0.00248 D40 -1.16164 0.00008 0.00000 0.00453 0.00452 -1.15711 D41 3.10258 0.00000 0.00000 0.00398 0.00398 3.10655 D42 3.00274 0.00003 0.00000 0.00692 0.00692 3.00966 D43 0.98377 -0.00005 0.00000 0.00637 0.00637 0.99015 D44 3.07233 0.00004 0.00000 0.01396 0.01396 3.08629 D45 0.00142 -0.00002 0.00000 -0.00271 -0.00271 -0.00129 D46 2.34304 -0.00007 0.00000 -0.00308 -0.00308 2.33996 D47 -1.39374 0.00008 0.00000 0.00668 0.00668 -1.38706 D48 -0.35385 0.00003 0.00000 -0.00397 -0.00396 -0.35782 D49 1.98777 -0.00002 0.00000 -0.00434 -0.00434 1.98343 D50 -1.74902 0.00014 0.00000 0.00542 0.00543 -1.74359 D51 0.20388 -0.00004 0.00000 -0.00425 -0.00425 0.19962 D52 2.54550 -0.00009 0.00000 -0.00462 -0.00463 2.54087 D53 -1.19129 0.00007 0.00000 0.00514 0.00514 -1.18615 D54 -2.01982 -0.00004 0.00000 -0.00324 -0.00324 -2.02306 D55 0.32180 -0.00010 0.00000 -0.00362 -0.00362 0.31819 D56 2.86820 0.00006 0.00000 0.00615 0.00615 2.87435 D57 0.76382 -0.00001 0.00000 -0.00152 -0.00152 0.76230 D58 3.10544 -0.00007 0.00000 -0.00189 -0.00189 3.10354 D59 -0.63135 0.00009 0.00000 0.00788 0.00787 -0.62347 D60 2.24559 -0.00009 0.00000 -0.00786 -0.00788 2.23772 D61 -1.48647 0.00005 0.00000 -0.00103 -0.00103 -1.48750 D62 -2.87083 -0.00008 0.00000 -0.00580 -0.00581 -2.87664 D63 -0.31971 0.00007 0.00000 0.00103 0.00103 -0.31868 D64 0.62905 -0.00012 0.00000 -0.00803 -0.00803 0.62101 D65 -3.10302 0.00002 0.00000 -0.00119 -0.00119 -3.10421 D66 -0.02750 0.00002 0.00000 0.00243 0.00243 -0.02507 D67 -1.92146 0.00008 0.00000 -0.00045 -0.00044 -1.92190 D68 1.78629 -0.00005 0.00000 -0.00935 -0.00934 1.77695 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.030305 0.001800 NO RMS Displacement 0.005203 0.001200 NO Predicted change in Energy=-2.019345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200803 0.525982 -0.245485 2 1 0 0.091528 1.581222 -0.423586 3 6 0 -0.856021 -0.149527 0.354046 4 1 0 -1.832907 0.301488 0.356212 5 1 0 -0.873855 -1.222755 0.309646 6 6 0 1.483132 -0.006172 -0.216283 7 1 0 1.603224 -1.070899 -0.285226 8 1 0 2.291203 0.552175 -0.654572 9 6 0 0.893309 -0.529274 2.339998 10 1 0 1.005167 -1.583731 2.521870 11 6 0 -0.390915 0.000047 2.310014 12 1 0 -1.197794 -0.560356 2.749133 13 1 0 -0.514693 1.065111 2.379541 14 6 0 1.947439 0.148728 1.742176 15 1 0 1.962936 1.222371 1.774368 16 1 0 2.925228 -0.300374 1.749785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.390190 2.120860 0.000000 4 H 2.132701 2.439109 1.075976 0.000000 5 H 2.126298 3.054813 1.074295 1.801462 0.000000 6 C 1.388671 2.121169 2.411942 3.379130 2.704083 7 H 2.125651 3.055832 2.702865 3.755247 2.552029 8 H 2.130214 2.439439 3.378567 4.253565 3.754689 9 C 2.877125 3.568534 2.673643 3.472438 2.779589 10 H 3.571575 4.418979 3.196941 4.037176 2.924887 11 C 2.675316 3.194594 2.016063 2.446947 2.393731 12 H 3.479072 4.039164 2.453983 2.621491 2.548491 13 H 2.773690 2.913999 2.386311 2.532719 3.106090 14 C 2.672799 3.191703 3.142492 4.029299 3.448596 15 H 2.769454 2.908942 3.441793 4.155432 4.021373 16 H 3.476558 4.036558 4.033446 4.994410 4.166271 6 7 8 9 10 6 C 0.000000 7 H 1.073693 0.000000 8 H 1.075560 1.801139 0.000000 9 C 2.675088 2.772930 3.477224 0.000000 10 H 3.196032 2.915555 4.038041 1.075858 0.000000 11 C 3.145515 3.443659 4.035762 1.389356 2.121858 12 H 4.035861 4.160972 4.999604 2.130979 2.439669 13 H 3.446339 4.018593 4.164372 2.127462 3.057221 14 C 2.018697 2.390886 2.454658 1.388621 2.120664 15 H 2.387932 3.103290 2.540998 2.128920 3.057825 16 H 2.455935 2.546110 2.628642 2.128248 2.435108 11 12 13 14 15 11 C 0.000000 12 H 1.076072 0.000000 13 H 1.074485 1.801491 0.000000 14 C 2.410901 3.377759 2.703347 0.000000 15 H 2.705848 3.757459 2.555311 1.074237 0.000000 16 H 3.376524 4.250364 3.754224 1.076021 1.801489 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 -1.411370 0.020130 -0.277708 2 1 0 -1.798194 0.026453 -1.281460 3 6 0 -0.956117 1.220399 0.255891 4 1 0 -1.258571 2.145997 -0.201835 5 1 0 -0.807845 1.289676 1.317647 6 6 0 -0.994562 -1.191235 0.258270 7 1 0 -0.839876 -1.262152 1.318392 8 1 0 -1.331001 -2.106945 -0.194625 9 6 0 1.411314 -0.021843 0.277759 10 1 0 1.802192 -0.029891 1.280067 11 6 0 0.993840 1.191359 -0.255315 12 1 0 1.331718 2.106209 0.199457 13 1 0 0.838810 1.265974 -1.315936 14 6 0 0.956629 -1.219253 -0.258652 15 1 0 0.796071 -1.288978 -1.318531 16 1 0 1.268292 -2.143680 0.195355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927149 4.0428680 2.4760220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8858034021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619307255 A.U. after 14 cycles Convg = 0.3584D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734634 0.000334547 0.000273935 2 1 0.000150767 0.000123010 -0.000208662 3 6 0.000219218 -0.000172207 0.000195690 4 1 0.000052592 0.000058038 -0.000665858 5 1 -0.000126586 -0.000073444 0.000300793 6 6 -0.000510590 -0.000014981 -0.000430746 7 1 0.000173145 -0.000402124 -0.000126428 8 1 0.000176107 0.000182792 -0.000134690 9 6 0.000124531 0.000278915 0.000178256 10 1 -0.000003141 0.000078225 0.000172979 11 6 -0.000505677 0.000125090 -0.000568489 12 1 0.000101800 -0.000028791 0.000021339 13 1 0.000129548 -0.000175125 0.000344020 14 6 0.000776587 -0.000335743 0.000392366 15 1 -0.000132556 -0.000100363 0.000424912 16 1 0.000108889 0.000122161 -0.000169418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776587 RMS 0.000298912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000515591 RMS 0.000143745 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 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07288 0.00210 0.00345 0.01032 0.01219 Eigenvalues --- 0.01333 0.01621 0.01668 0.01810 0.01956 Eigenvalues --- 0.02057 0.02302 0.02512 0.02980 0.03543 Eigenvalues --- 0.04152 0.04877 0.05144 0.05507 0.06770 Eigenvalues --- 0.07103 0.07538 0.07842 0.08048 0.08572 Eigenvalues --- 0.09861 0.10613 0.12276 0.22154 0.27178 Eigenvalues --- 0.29974 0.30860 0.30965 0.35128 0.39018 Eigenvalues --- 0.39175 0.39805 0.39890 0.40367 0.40479 Eigenvalues --- 0.43291 0.51004 Eigenvectors required to have negative eigenvalues: R12 D18 R8 D14 R18 1 0.43104 0.27643 -0.27076 0.19906 -0.19430 R3 D58 D26 R15 D22 1 -0.18809 0.18012 0.17193 0.17128 0.16298 RFO step: Lambda0=4.695978806D-07 Lambda=-4.76467679D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522390 RMS(Int)= 0.00002407 Iteration 2 RMS(Cart)= 0.00002107 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03283 0.00014 0.00000 0.00017 0.00017 2.03301 R2 2.62708 -0.00011 0.00000 -0.00147 -0.00147 2.62561 R3 2.62421 0.00024 0.00000 0.00026 0.00026 2.62447 R4 5.05561 -0.00005 0.00000 -0.00656 -0.00657 5.04905 R5 5.24151 0.00002 0.00000 -0.01339 -0.01339 5.22813 R6 2.03330 -0.00002 0.00000 0.00008 0.00008 2.03338 R7 2.03012 0.00006 0.00000 -0.00021 -0.00021 2.02991 R8 4.63736 0.00004 0.00000 0.00815 0.00815 4.64551 R9 2.02899 0.00036 0.00000 0.00187 0.00187 2.03086 R10 2.03251 0.00022 0.00000 -0.00007 -0.00007 2.03245 R11 5.05518 -0.00002 0.00000 0.00207 0.00208 5.05726 R12 3.81478 0.00052 0.00000 0.01255 0.01255 3.82734 R13 5.24008 0.00007 0.00000 -0.01055 -0.01055 5.22952 R14 6.57100 -0.00002 0.00000 0.00186 0.00185 6.57285 R15 4.63863 0.00018 0.00000 0.01024 0.01025 4.64889 R16 2.03308 -0.00005 0.00000 0.00002 0.00002 2.03309 R17 2.62550 0.00050 0.00000 0.00090 0.00090 2.62640 R18 2.62411 0.00026 0.00000 0.00049 0.00050 2.62461 R19 2.03348 -0.00003 0.00000 0.00015 0.00014 2.03363 R20 2.03048 -0.00009 0.00000 0.00017 0.00016 2.03064 R21 2.03001 -0.00009 0.00000 -0.00012 -0.00012 2.02990 R22 2.03339 0.00005 0.00000 -0.00017 -0.00017 2.03322 A1 2.06103 0.00012 0.00000 0.00124 0.00127 2.06230 A2 2.06371 -0.00006 0.00000 0.00001 0.00001 2.06373 A3 1.90554 0.00008 0.00000 -0.00385 -0.00386 1.90168 A4 1.51057 0.00010 0.00000 -0.00485 -0.00485 1.50573 A5 2.10216 -0.00004 0.00000 -0.00043 -0.00046 2.10170 A6 0.82901 0.00006 0.00000 0.00658 0.00658 0.83559 A7 1.03585 0.00008 0.00000 0.00691 0.00692 1.04276 A8 1.67983 -0.00006 0.00000 -0.00072 -0.00072 1.67911 A9 1.86794 -0.00009 0.00000 0.00052 0.00052 1.86846 A10 2.07989 -0.00041 0.00000 -0.00861 -0.00859 2.07130 A11 2.07171 0.00031 0.00000 0.00725 0.00724 2.07895 A12 2.22450 -0.00006 0.00000 -0.00860 -0.00859 2.21591 A13 1.98642 0.00002 0.00000 0.00098 0.00098 1.98740 A14 1.51253 0.00041 0.00000 0.01344 0.01342 1.52594 A15 1.44121 -0.00019 0.00000 -0.00287 -0.00285 1.43836 A16 2.07367 0.00010 0.00000 -0.00203 -0.00203 2.07164 A17 2.07861 0.00014 0.00000 0.00261 0.00262 2.08122 A18 1.46201 0.00011 0.00000 0.00103 0.00102 1.46303 A19 1.77561 0.00032 0.00000 0.00061 0.00060 1.77621 A20 1.98733 -0.00019 0.00000 0.00187 0.00186 1.98918 A21 1.68370 -0.00018 0.00000 -0.00461 -0.00460 1.67910 A22 1.90739 0.00006 0.00000 0.00292 0.00291 1.91030 A23 1.67969 -0.00013 0.00000 -0.00437 -0.00437 1.67533 A24 0.54041 0.00006 0.00000 0.00024 0.00023 0.54064 A25 1.51275 -0.00001 0.00000 0.00207 0.00208 1.51483 A26 1.86568 -0.00007 0.00000 -0.00530 -0.00530 1.86038 A27 1.03961 0.00011 0.00000 0.00516 0.00516 1.04476 A28 1.99173 0.00006 0.00000 0.00110 0.00110 1.99283 A29 1.80752 -0.00006 0.00000 -0.00268 -0.00268 1.80484 A30 2.06367 -0.00009 0.00000 0.00053 0.00053 2.06420 A31 2.06280 -0.00014 0.00000 0.00046 0.00045 2.06326 A32 2.10177 0.00025 0.00000 -0.00008 -0.00008 2.10169 A33 1.46165 0.00008 0.00000 0.00405 0.00405 1.46570 A34 2.28899 -0.00005 0.00000 0.00010 0.00008 2.28907 A35 2.07817 -0.00001 0.00000 0.00156 0.00157 2.07973 A36 2.07456 -0.00004 0.00000 -0.00125 -0.00126 2.07331 A37 1.98606 0.00000 0.00000 -0.00102 -0.00103 1.98504 A38 0.93986 0.00005 0.00000 0.00212 0.00212 0.94198 A39 1.68010 0.00015 0.00000 0.00556 0.00554 1.68563 A40 1.75569 0.00016 0.00000 -0.00213 -0.00212 1.75357 A41 1.43333 0.00022 0.00000 0.01041 0.01040 1.44373 A42 1.51902 0.00002 0.00000 -0.00551 -0.00549 1.51353 A43 2.07834 -0.00037 0.00000 -0.00844 -0.00843 2.06992 A44 2.07486 0.00042 0.00000 0.00837 0.00836 2.08322 A45 1.98649 -0.00003 0.00000 0.00074 0.00074 1.98723 D1 0.31453 0.00014 0.00000 0.01025 0.01026 0.32480 D2 2.86939 0.00002 0.00000 0.00991 0.00992 2.87931 D3 -1.60698 -0.00001 0.00000 0.00595 0.00593 -1.60105 D4 3.09595 0.00020 0.00000 0.01280 0.01281 3.10875 D5 -0.63238 0.00008 0.00000 0.01245 0.01246 -0.61992 D6 1.17443 0.00005 0.00000 0.00849 0.00848 1.18290 D7 1.90136 0.00019 0.00000 0.00695 0.00696 1.90832 D8 -1.82697 0.00007 0.00000 0.00660 0.00661 -1.82035 D9 -0.02016 0.00003 0.00000 0.00264 0.00263 -0.01753 D10 1.47866 0.00025 0.00000 0.00800 0.00801 1.48667 D11 -2.24967 0.00013 0.00000 0.00766 0.00766 -2.24201 D12 -0.44286 0.00009 0.00000 0.00370 0.00368 -0.43918 D13 -2.87901 0.00008 0.00000 -0.01367 -0.01367 -2.89268 D14 -0.32094 0.00010 0.00000 -0.00855 -0.00855 -0.32949 D15 2.01837 0.00004 0.00000 -0.00696 -0.00696 2.01141 D16 1.58526 0.00006 0.00000 -0.00783 -0.00783 1.57742 D17 0.62330 -0.00001 0.00000 -0.01647 -0.01647 0.60684 D18 -3.10181 0.00001 0.00000 -0.01134 -0.01135 -3.11316 D19 -0.76250 -0.00005 0.00000 -0.00975 -0.00976 -0.77225 D20 -1.19561 -0.00003 0.00000 -0.01063 -0.01063 -1.20625 D21 1.38451 0.00004 0.00000 -0.00860 -0.00859 1.37592 D22 -2.34060 0.00006 0.00000 -0.00347 -0.00347 -2.34407 D23 -0.00129 0.00000 0.00000 -0.00188 -0.00188 -0.00317 D24 -0.43441 0.00002 0.00000 -0.00276 -0.00276 -0.43716 D25 1.74022 0.00003 0.00000 -0.00821 -0.00820 1.73202 D26 -1.98490 0.00005 0.00000 -0.00308 -0.00308 -1.98798 D27 0.35442 -0.00001 0.00000 -0.00149 -0.00149 0.35292 D28 -0.07870 0.00001 0.00000 -0.00237 -0.00237 -0.08107 D29 -2.14122 0.00006 0.00000 0.00532 0.00532 -2.13590 D30 1.98477 0.00002 0.00000 -0.00086 -0.00088 1.98389 D31 2.20568 -0.00004 0.00000 0.00023 0.00022 2.20590 D32 0.04848 -0.00008 0.00000 -0.00596 -0.00598 0.04250 D33 0.00248 0.00000 0.00000 0.00362 0.00362 0.00610 D34 -2.15471 -0.00005 0.00000 -0.00256 -0.00258 -2.15729 D35 0.04577 -0.00007 0.00000 -0.00586 -0.00585 0.03992 D36 -2.13191 0.00014 0.00000 -0.00234 -0.00230 -2.13421 D37 2.15202 0.00016 0.00000 -0.00140 -0.00137 2.15065 D38 2.14672 -0.00015 0.00000 0.00312 0.00311 2.14983 D39 0.00248 0.00000 0.00000 0.00362 0.00361 0.00609 D40 -1.15711 0.00014 0.00000 0.01015 0.01016 -1.14695 D41 3.10655 0.00010 0.00000 0.00839 0.00841 3.11496 D42 3.00966 0.00001 0.00000 0.01356 0.01357 3.02324 D43 0.99015 -0.00003 0.00000 0.01180 0.01182 1.00196 D44 3.08629 -0.00021 0.00000 0.00804 0.00803 3.09433 D45 -0.00129 0.00000 0.00000 -0.00188 -0.00188 -0.00317 D46 2.33996 -0.00001 0.00000 0.00155 0.00155 2.34151 D47 -1.38706 -0.00011 0.00000 -0.00010 -0.00010 -1.38716 D48 -0.35782 -0.00003 0.00000 -0.00309 -0.00308 -0.36090 D49 1.98343 -0.00005 0.00000 0.00034 0.00035 1.98378 D50 -1.74359 -0.00014 0.00000 -0.00131 -0.00131 -1.74489 D51 0.19962 0.00002 0.00000 -0.00318 -0.00318 0.19644 D52 2.54087 0.00000 0.00000 0.00025 0.00025 2.54112 D53 -1.18615 -0.00009 0.00000 -0.00140 -0.00140 -1.18755 D54 -2.02306 0.00005 0.00000 -0.00274 -0.00273 -2.02580 D55 0.31819 0.00003 0.00000 0.00069 0.00070 0.31888 D56 2.87435 -0.00006 0.00000 -0.00096 -0.00096 2.87340 D57 0.76230 0.00007 0.00000 0.00022 0.00021 0.76251 D58 3.10354 0.00006 0.00000 0.00365 0.00365 3.10719 D59 -0.62347 -0.00004 0.00000 0.00199 0.00199 -0.62148 D60 2.23772 -0.00003 0.00000 -0.00012 -0.00010 2.23761 D61 -1.48750 -0.00002 0.00000 0.00135 0.00137 -1.48614 D62 -2.87664 0.00018 0.00000 0.00673 0.00674 -2.86990 D63 -0.31868 0.00018 0.00000 0.00821 0.00821 -0.31047 D64 0.62101 0.00014 0.00000 0.00377 0.00378 0.62479 D65 -3.10421 0.00015 0.00000 0.00524 0.00525 -3.09896 D66 -0.02507 0.00004 0.00000 0.00302 0.00304 -0.02203 D67 -1.92190 -0.00003 0.00000 -0.00525 -0.00524 -1.92714 D68 1.77695 0.00007 0.00000 -0.00355 -0.00354 1.77341 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.033231 0.001800 NO RMS Displacement 0.005223 0.001200 NO Predicted change in Energy=-2.364983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198113 0.527964 -0.243516 2 1 0 0.090772 1.584603 -0.414926 3 6 0 -0.859674 -0.151105 0.348446 4 1 0 -1.835038 0.303195 0.338627 5 1 0 -0.879625 -1.224353 0.308371 6 6 0 1.479594 -0.006752 -0.217453 7 1 0 1.595069 -1.073352 -0.280516 8 1 0 2.289182 0.547251 -0.658360 9 6 0 0.897309 -0.529898 2.341695 10 1 0 1.010195 -1.583724 2.526627 11 6 0 -0.387636 -0.001242 2.309046 12 1 0 -1.195609 -0.559392 2.749211 13 1 0 -0.510821 1.064116 2.376420 14 6 0 1.952333 0.148932 1.745780 15 1 0 1.961001 1.222336 1.785547 16 1 0 2.932619 -0.294542 1.746640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075820 0.000000 3 C 1.389412 2.121029 0.000000 4 H 2.126761 2.432815 1.076019 0.000000 5 H 2.129956 3.058604 1.074181 1.801979 0.000000 6 C 1.388810 2.121375 2.411069 3.375214 2.706465 7 H 2.125340 3.057074 2.696646 3.747513 2.548274 8 H 2.131909 2.443024 3.378854 4.250028 3.756925 9 C 2.879455 3.566591 2.683937 3.488846 2.788220 10 H 3.576646 4.419996 3.208315 4.055016 2.936193 11 C 2.671841 3.188072 2.022185 2.463779 2.395987 12 H 3.475804 4.032771 2.458297 2.638909 2.549455 13 H 2.766606 2.902487 2.389798 2.546596 3.106434 14 C 2.679226 3.192994 3.154354 4.043272 3.460063 15 H 2.776152 2.910511 3.450769 4.165130 4.029577 16 H 3.480626 4.034804 4.044380 5.007029 4.179279 6 7 8 9 10 6 C 0.000000 7 H 1.074685 0.000000 8 H 1.075524 1.803029 0.000000 9 C 2.676186 2.767345 3.478202 0.000000 10 H 3.199555 2.912492 4.039926 1.075867 0.000000 11 C 3.141619 3.433129 4.033819 1.389830 2.122621 12 H 4.032767 4.151058 4.997996 2.132427 2.442205 13 H 3.440448 4.007848 4.161376 2.127185 3.057303 14 C 2.025340 2.393217 2.460084 1.388884 2.121189 15 H 2.398837 3.110098 2.556585 2.123927 3.054047 16 H 2.460034 2.550479 2.628051 2.133534 2.442557 11 12 13 14 15 11 C 0.000000 12 H 1.076148 0.000000 13 H 1.074570 1.801023 0.000000 14 C 2.411488 3.379072 2.702294 0.000000 15 H 2.699498 3.750651 2.546383 1.074176 0.000000 16 H 3.380299 4.256472 3.754977 1.075933 1.801798 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 -1.407604 0.090821 0.281119 2 1 0 -1.786402 0.116781 1.287711 3 6 0 -1.057733 -1.141769 -0.256264 4 1 0 -1.444866 -2.034202 0.203637 5 1 0 -0.912835 -1.227256 -1.317189 6 6 0 -0.897570 1.263972 -0.259597 7 1 0 -0.733954 1.314729 -1.320541 8 1 0 -1.159991 2.206237 0.187644 9 6 0 1.411149 -0.089327 -0.278737 10 1 0 1.803803 -0.113824 -1.280093 11 6 0 0.894958 -1.264263 0.254838 12 1 0 1.157906 -2.205071 -0.196640 13 1 0 0.733237 -1.323731 1.315503 14 6 0 1.056776 1.141788 0.257707 15 1 0 0.908114 1.216638 1.318910 16 1 0 1.435129 2.042362 -0.193344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922902 4.0277141 2.4713776 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7215355630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619281418 A.U. after 13 cycles Convg = 0.9897D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001061388 -0.000854908 -0.000228265 2 1 -0.000101908 -0.000114169 -0.000581532 3 6 0.000163206 0.000888414 0.000675924 4 1 -0.000190457 -0.000266999 0.000722072 5 1 0.000275915 0.000061152 -0.000260406 6 6 -0.000478406 -0.000253821 0.000141236 7 1 0.000221855 0.000447020 -0.000463497 8 1 0.000145018 0.000245350 0.000053972 9 6 0.000102663 -0.000496540 -0.000201492 10 1 -0.000161403 -0.000014432 -0.000035888 11 6 -0.000733246 0.000442655 -0.000142163 12 1 0.000294506 -0.000129883 0.000017864 13 1 0.000071487 -0.000214806 0.000292858 14 6 -0.000750026 0.000416335 0.000281986 15 1 0.000306702 0.000118952 -0.000547275 16 1 -0.000227293 -0.000274321 0.000274606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061388 RMS 0.000406387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000700413 RMS 0.000193792 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 12 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07405 0.00245 0.00330 0.01034 0.01219 Eigenvalues --- 0.01263 0.01634 0.01663 0.01794 0.01953 Eigenvalues --- 0.02074 0.02458 0.02501 0.02972 0.03748 Eigenvalues --- 0.04149 0.05003 0.05173 0.05973 0.06791 Eigenvalues --- 0.07169 0.07815 0.07968 0.08119 0.08709 Eigenvalues --- 0.09869 0.10593 0.12571 0.22195 0.27213 Eigenvalues --- 0.29991 0.30928 0.31013 0.35191 0.39020 Eigenvalues --- 0.39178 0.39808 0.39897 0.40368 0.40482 Eigenvalues --- 0.43325 0.51160 Eigenvectors required to have negative eigenvalues: R12 R8 D18 R15 R18 1 0.44217 -0.25307 0.24962 0.19798 -0.19186 R3 D58 D14 D26 D22 1 -0.18777 0.18692 0.17149 0.16101 0.15021 RFO step: Lambda0=4.565386258D-06 Lambda=-1.12469817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00947372 RMS(Int)= 0.00009701 Iteration 2 RMS(Cart)= 0.00008959 RMS(Int)= 0.00004429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 -0.00001 0.00000 0.00019 0.00019 2.03319 R2 2.62561 -0.00005 0.00000 0.00234 0.00236 2.62797 R3 2.62447 -0.00057 0.00000 -0.00123 -0.00126 2.62321 R4 5.04905 0.00012 0.00000 0.01519 0.01517 5.06422 R5 5.22813 0.00019 0.00000 0.04052 0.04050 5.26863 R6 2.03338 0.00005 0.00000 0.00023 0.00023 2.03361 R7 2.02991 -0.00006 0.00000 0.00021 0.00021 2.03012 R8 4.64551 -0.00033 0.00000 -0.01596 -0.01592 4.62959 R9 2.03086 -0.00037 0.00000 -0.00017 -0.00011 2.03075 R10 2.03245 0.00002 0.00000 0.00030 0.00035 2.03279 R11 5.05726 0.00003 0.00000 0.00383 0.00383 5.06109 R12 3.82734 -0.00024 0.00000 -0.00445 -0.00450 3.82284 R13 5.22952 0.00010 0.00000 0.03409 0.03408 5.26360 R14 6.57285 0.00015 0.00000 -0.00065 -0.00073 6.57212 R15 4.64889 0.00007 0.00000 -0.00756 -0.00749 4.64140 R16 2.03309 -0.00001 0.00000 0.00007 0.00007 2.03317 R17 2.62640 -0.00029 0.00000 0.00144 0.00147 2.62787 R18 2.62461 -0.00025 0.00000 -0.00132 -0.00127 2.62334 R19 2.03363 -0.00013 0.00000 -0.00064 -0.00066 2.03297 R20 2.03064 -0.00023 0.00000 -0.00058 -0.00057 2.03008 R21 2.02990 0.00010 0.00000 0.00019 0.00019 2.03009 R22 2.03322 -0.00009 0.00000 0.00021 0.00021 2.03343 A1 2.06230 -0.00003 0.00000 -0.00417 -0.00404 2.05826 A2 2.06373 0.00008 0.00000 -0.00285 -0.00286 2.06087 A3 1.90168 0.00006 0.00000 0.01221 0.01218 1.91386 A4 1.50573 0.00012 0.00000 0.01512 0.01513 1.52085 A5 2.10170 -0.00007 0.00000 0.00748 0.00734 2.10904 A6 0.83559 -0.00037 0.00000 -0.00822 -0.00819 0.82740 A7 1.04276 -0.00032 0.00000 -0.01030 -0.01026 1.03250 A8 1.67911 0.00018 0.00000 0.00043 0.00047 1.67958 A9 1.86846 0.00012 0.00000 -0.00460 -0.00455 1.86391 A10 2.07130 0.00062 0.00000 -0.00350 -0.00353 2.06777 A11 2.07895 -0.00051 0.00000 0.00068 0.00067 2.07962 A12 2.21591 0.00042 0.00000 0.01245 0.01239 2.22830 A13 1.98740 -0.00005 0.00000 -0.00282 -0.00283 1.98457 A14 1.52594 -0.00070 0.00000 0.00528 0.00531 1.53126 A15 1.43836 0.00010 0.00000 -0.00958 -0.00958 1.42879 A16 2.07164 0.00004 0.00000 0.00768 0.00765 2.07929 A17 2.08122 -0.00013 0.00000 -0.00773 -0.00769 2.07353 A18 1.46303 -0.00013 0.00000 -0.00009 -0.00018 1.46286 A19 1.77621 -0.00032 0.00000 0.00531 0.00518 1.78138 A20 1.98918 0.00008 0.00000 -0.00393 -0.00393 1.98525 A21 1.67910 0.00019 0.00000 0.00429 0.00428 1.68338 A22 1.91030 -0.00003 0.00000 -0.00539 -0.00542 1.90488 A23 1.67533 0.00015 0.00000 0.00438 0.00440 1.67972 A24 0.54064 -0.00005 0.00000 0.00004 0.00003 0.54068 A25 1.51483 0.00005 0.00000 -0.00383 -0.00375 1.51108 A26 1.86038 0.00010 0.00000 0.00973 0.00970 1.87007 A27 1.04476 -0.00007 0.00000 -0.00999 -0.01002 1.03474 A28 1.99283 0.00001 0.00000 0.00151 0.00148 1.99431 A29 1.80484 0.00009 0.00000 -0.00046 -0.00049 1.80435 A30 2.06420 -0.00004 0.00000 -0.00265 -0.00265 2.06155 A31 2.06326 0.00022 0.00000 -0.00189 -0.00190 2.06136 A32 2.10169 -0.00016 0.00000 0.00262 0.00260 2.10428 A33 1.46570 -0.00020 0.00000 -0.00463 -0.00470 1.46100 A34 2.28907 0.00022 0.00000 -0.00761 -0.00769 2.28138 A35 2.07973 -0.00009 0.00000 -0.00570 -0.00575 2.07399 A36 2.07331 -0.00014 0.00000 0.00437 0.00438 2.07768 A37 1.98504 0.00015 0.00000 0.00221 0.00225 1.98728 A38 0.94198 -0.00028 0.00000 0.00287 0.00288 0.94486 A39 1.68563 -0.00014 0.00000 -0.00085 -0.00084 1.68479 A40 1.75357 -0.00009 0.00000 0.00030 0.00026 1.75383 A41 1.44373 -0.00027 0.00000 -0.01042 -0.01037 1.43336 A42 1.51353 0.00007 0.00000 0.00816 0.00820 1.52173 A43 2.06992 0.00046 0.00000 0.00293 0.00293 2.07284 A44 2.08322 -0.00047 0.00000 -0.00373 -0.00372 2.07951 A45 1.98723 0.00002 0.00000 -0.00139 -0.00140 1.98583 D1 0.32480 -0.00009 0.00000 -0.00916 -0.00915 0.31565 D2 2.87931 -0.00001 0.00000 -0.02039 -0.02036 2.85894 D3 -1.60105 0.00000 0.00000 -0.02442 -0.02448 -1.62553 D4 3.10875 -0.00014 0.00000 -0.00837 -0.00841 3.10034 D5 -0.61992 -0.00006 0.00000 -0.01960 -0.01963 -0.63955 D6 1.18290 -0.00005 0.00000 -0.02362 -0.02374 1.15916 D7 1.90832 -0.00016 0.00000 0.00793 0.00791 1.91623 D8 -1.82035 -0.00008 0.00000 -0.00330 -0.00330 -1.82365 D9 -0.01753 -0.00008 0.00000 -0.00732 -0.00741 -0.02494 D10 1.48667 -0.00015 0.00000 0.00743 0.00743 1.49409 D11 -2.24201 -0.00007 0.00000 -0.00380 -0.00379 -2.24579 D12 -0.43918 -0.00007 0.00000 -0.00782 -0.00790 -0.44708 D13 -2.89268 0.00022 0.00000 0.03747 0.03746 -2.85522 D14 -0.32949 0.00023 0.00000 0.02883 0.02884 -0.30065 D15 2.01141 0.00020 0.00000 0.02098 0.02094 2.03235 D16 1.57742 0.00017 0.00000 0.02639 0.02637 1.60380 D17 0.60684 0.00029 0.00000 0.03693 0.03695 0.64379 D18 -3.11316 0.00030 0.00000 0.02830 0.02834 -3.08482 D19 -0.77225 0.00027 0.00000 0.02045 0.02044 -0.75182 D20 -1.20625 0.00024 0.00000 0.02586 0.02587 -1.18038 D21 1.37592 0.00000 0.00000 0.02365 0.02367 1.39959 D22 -2.34407 0.00001 0.00000 0.01502 0.01505 -2.32902 D23 -0.00317 -0.00002 0.00000 0.00717 0.00715 0.00398 D24 -0.43716 -0.00005 0.00000 0.01258 0.01258 -0.42458 D25 1.73202 -0.00003 0.00000 0.02310 0.02307 1.75508 D26 -1.98798 -0.00001 0.00000 0.01447 0.01445 -1.97353 D27 0.35292 -0.00005 0.00000 0.00662 0.00655 0.35947 D28 -0.08107 -0.00007 0.00000 0.01202 0.01198 -0.06908 D29 -2.13590 -0.00015 0.00000 -0.01511 -0.01513 -2.15103 D30 1.98389 0.00008 0.00000 0.00096 0.00087 1.98475 D31 2.20590 -0.00005 0.00000 0.00087 0.00084 2.20674 D32 0.04250 0.00018 0.00000 0.01694 0.01683 0.05934 D33 0.00610 0.00005 0.00000 -0.01380 -0.01377 -0.00766 D34 -2.15729 0.00028 0.00000 0.00227 0.00223 -2.15506 D35 0.03992 0.00018 0.00000 0.01643 0.01654 0.05646 D36 -2.13421 -0.00022 0.00000 0.01065 0.01060 -2.12361 D37 2.15065 -0.00028 0.00000 0.01334 0.01334 2.16399 D38 2.14983 0.00006 0.00000 -0.01649 -0.01649 2.13334 D39 0.00609 0.00005 0.00000 -0.01376 -0.01376 -0.00767 D40 -1.14695 -0.00022 0.00000 -0.01772 -0.01774 -1.16469 D41 3.11496 -0.00019 0.00000 -0.01612 -0.01612 3.09884 D42 3.02324 -0.00024 0.00000 -0.02847 -0.02849 2.99475 D43 1.00196 -0.00021 0.00000 -0.02687 -0.02687 0.97509 D44 3.09433 0.00014 0.00000 -0.03605 -0.03607 3.05826 D45 -0.00317 -0.00002 0.00000 0.00716 0.00714 0.00397 D46 2.34151 0.00007 0.00000 -0.00747 -0.00748 2.33404 D47 -1.38716 -0.00002 0.00000 -0.00512 -0.00513 -1.39228 D48 -0.36090 0.00004 0.00000 0.01182 0.01187 -0.34903 D49 1.98378 0.00013 0.00000 -0.00280 -0.00274 1.98104 D50 -1.74489 0.00004 0.00000 -0.00045 -0.00039 -1.74529 D51 0.19644 -0.00001 0.00000 0.01152 0.01146 0.20790 D52 2.54112 0.00009 0.00000 -0.00311 -0.00316 2.53797 D53 -1.18755 -0.00001 0.00000 -0.00076 -0.00081 -1.18836 D54 -2.02580 -0.00007 0.00000 0.01178 0.01177 -2.01402 D55 0.31888 0.00003 0.00000 -0.00285 -0.00284 0.31604 D56 2.87340 -0.00007 0.00000 -0.00050 -0.00049 2.87291 D57 0.76251 0.00000 0.00000 0.00530 0.00528 0.76779 D58 3.10719 0.00010 0.00000 -0.00933 -0.00933 3.09786 D59 -0.62148 0.00000 0.00000 -0.00698 -0.00698 -0.62846 D60 2.23761 -0.00001 0.00000 0.00707 0.00703 2.24465 D61 -1.48614 0.00002 0.00000 0.00259 0.00257 -1.48357 D62 -2.86990 -0.00018 0.00000 -0.00499 -0.00500 -2.87491 D63 -0.31047 -0.00014 0.00000 -0.00947 -0.00947 -0.31994 D64 0.62479 -0.00019 0.00000 0.00164 0.00164 0.62643 D65 -3.09896 -0.00016 0.00000 -0.00284 -0.00283 -3.10179 D66 -0.02203 -0.00009 0.00000 -0.00866 -0.00856 -0.03058 D67 -1.92714 0.00014 0.00000 0.01193 0.01197 -1.91517 D68 1.77341 0.00032 0.00000 0.00883 0.00888 1.78229 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.052667 0.001800 NO RMS Displacement 0.009480 0.001200 NO Predicted change in Energy=-5.525662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198402 0.519017 -0.249751 2 1 0 0.084265 1.571305 -0.442796 3 6 0 -0.858830 -0.150336 0.357010 4 1 0 -1.832394 0.307959 0.342149 5 1 0 -0.886205 -1.223790 0.324592 6 6 0 1.483981 -0.003638 -0.217254 7 1 0 1.618487 -1.067096 -0.293335 8 1 0 2.286428 0.566605 -0.650899 9 6 0 0.894167 -0.528992 2.341839 10 1 0 1.001353 -1.584783 2.519021 11 6 0 -0.390038 0.003735 2.313434 12 1 0 -1.195683 -0.560976 2.748616 13 1 0 -0.514923 1.068043 2.388979 14 6 0 1.951286 0.144713 1.745393 15 1 0 1.969013 1.218075 1.785993 16 1 0 2.928474 -0.305803 1.748649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075919 0.000000 3 C 1.390659 2.119709 0.000000 4 H 2.125799 2.426059 1.076142 0.000000 5 H 2.131577 3.056673 1.074292 1.800510 0.000000 6 C 1.388142 2.119084 2.416623 3.377627 2.720322 7 H 2.129389 3.055705 2.720386 3.768713 2.584545 8 H 2.126743 2.429454 3.379724 4.244730 3.771299 9 C 2.880756 3.580696 2.675057 3.483300 2.778804 10 H 3.568866 4.424285 3.192524 4.043682 2.916969 11 C 2.679868 3.206095 2.017697 2.461485 2.389245 12 H 3.478514 4.045985 2.449872 2.636576 2.531993 13 H 2.788038 2.937899 2.394080 2.550092 3.106774 14 C 2.682034 3.210779 3.148240 4.038809 3.455840 15 H 2.787113 2.940161 3.451266 4.166976 4.031211 16 H 3.482416 4.051603 4.037883 5.002080 4.174016 6 7 8 9 10 6 C 0.000000 7 H 1.074627 0.000000 8 H 1.075707 1.800826 0.000000 9 C 2.678216 2.785380 3.477816 0.000000 10 H 3.196897 2.925441 4.040826 1.075907 0.000000 11 C 3.149029 3.460650 4.033306 1.390607 2.121703 12 H 4.035791 4.174826 4.995321 2.129310 2.434719 13 H 3.454934 4.037954 4.164116 2.130324 3.058347 14 C 2.022960 2.394922 2.456121 1.388210 2.119440 15 H 2.396004 3.109418 2.542363 2.125206 3.054456 16 H 2.458178 2.542701 2.632707 2.130750 2.437838 11 12 13 14 15 11 C 0.000000 12 H 1.075800 0.000000 13 H 1.074270 1.801798 0.000000 14 C 2.413367 3.377552 2.710891 0.000000 15 H 2.705168 3.755923 2.560476 1.074276 0.000000 16 H 3.380432 4.251319 3.762242 1.076045 1.801156 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 1.415407 0.005237 -0.271923 2 1 0 1.816200 0.004413 -1.270405 3 6 0 0.978213 -1.204992 0.255466 4 1 0 1.314705 -2.117148 -0.205865 5 1 0 0.823245 -1.288556 1.315233 6 6 0 0.973619 1.211625 0.253804 7 1 0 0.822102 1.295988 1.314346 8 1 0 1.291002 2.127510 -0.212637 9 6 0 -1.412337 -0.004707 0.278094 10 1 0 -1.796937 -0.007029 1.282909 11 6 0 -0.972977 -1.210135 -0.258276 12 1 0 -1.290042 -2.129154 0.202398 13 1 0 -0.823170 -1.284996 -1.319411 14 6 0 -0.984158 1.203204 -0.255517 15 1 0 -0.834619 1.275454 -1.316877 16 1 0 -1.309095 2.122122 0.200419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851137 4.0311234 2.4672709 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6624822077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619281998 A.U. after 14 cycles Convg = 0.3210D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016016 0.000480711 0.000945361 2 1 0.000128349 0.000106617 0.000251057 3 6 0.000071562 0.000151698 -0.000210201 4 1 -0.000247897 -0.000301901 0.000528914 5 1 0.000449339 -0.000001368 -0.000108406 6 6 0.000129978 -0.000523138 -0.001008326 7 1 -0.000244333 0.000232414 0.000660717 8 1 0.000241487 -0.000062912 -0.000419604 9 6 -0.000143322 -0.000152502 -0.000424822 10 1 -0.000098270 0.000018779 0.000231439 11 6 -0.000152252 -0.000589599 -0.001338375 12 1 -0.000138262 0.000199607 0.000431799 13 1 0.000264749 -0.000008863 0.000009274 14 6 -0.000047497 0.000553147 0.000936570 15 1 -0.000014352 0.000067706 -0.000437126 16 1 -0.000183263 -0.000170396 -0.000048271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338375 RMS 0.000414375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000609530 RMS 0.000163159 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 13 14 15 17 18 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 --- -0.06988 0.00266 0.00813 0.00978 0.01169 Eigenvalues --- 0.01380 0.01616 0.01653 0.01779 0.01980 Eigenvalues --- 0.02074 0.02439 0.02460 0.02967 0.03752 Eigenvalues --- 0.04221 0.04997 0.05183 0.06378 0.06773 Eigenvalues --- 0.07180 0.07775 0.07988 0.08168 0.08809 Eigenvalues --- 0.09862 0.10603 0.12619 0.22386 0.27249 Eigenvalues --- 0.30057 0.30889 0.31053 0.35155 0.39019 Eigenvalues --- 0.39177 0.39809 0.39898 0.40368 0.40484 Eigenvalues --- 0.43374 0.51170 Eigenvectors required to have negative eigenvalues: R12 R8 D18 R15 R18 1 0.44326 -0.27284 0.25246 0.21599 -0.19033 D58 D14 R3 D26 A6 1 0.18314 0.18162 -0.17816 0.15870 -0.14802 RFO step: Lambda0=4.678239628D-06 Lambda=-8.95759595D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00565653 RMS(Int)= 0.00004593 Iteration 2 RMS(Cart)= 0.00004299 RMS(Int)= 0.00001946 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 0.00005 0.00000 -0.00009 -0.00009 2.03310 R2 2.62797 -0.00003 0.00000 -0.00277 -0.00277 2.62520 R3 2.62321 0.00011 0.00000 0.00359 0.00357 2.62678 R4 5.06422 -0.00026 0.00000 -0.00860 -0.00862 5.05560 R5 5.26863 -0.00032 0.00000 -0.02366 -0.02368 5.24495 R6 2.03361 0.00009 0.00000 -0.00018 -0.00018 2.03343 R7 2.03012 -0.00001 0.00000 0.00002 0.00002 2.03014 R8 4.62959 -0.00020 0.00000 0.00956 0.00958 4.63916 R9 2.03075 -0.00023 0.00000 -0.00088 -0.00087 2.02988 R10 2.03279 0.00004 0.00000 0.00083 0.00085 2.03364 R11 5.06109 0.00004 0.00000 -0.00179 -0.00179 5.05931 R12 3.82284 0.00000 0.00000 -0.00320 -0.00321 3.81963 R13 5.26360 -0.00019 0.00000 -0.01172 -0.01171 5.25189 R14 6.57212 0.00018 0.00000 0.00794 0.00792 6.58004 R15 4.64140 0.00020 0.00000 0.00842 0.00843 4.64983 R16 2.03317 0.00001 0.00000 -0.00004 -0.00004 2.03313 R17 2.62787 -0.00044 0.00000 -0.00350 -0.00348 2.62439 R18 2.62334 -0.00002 0.00000 0.00235 0.00237 2.62570 R19 2.03297 0.00016 0.00000 0.00061 0.00060 2.03357 R20 2.03008 0.00008 0.00000 0.00014 0.00014 2.03021 R21 2.03009 0.00005 0.00000 -0.00010 -0.00010 2.02999 R22 2.03343 -0.00010 0.00000 -0.00018 -0.00018 2.03325 A1 2.05826 0.00010 0.00000 0.00401 0.00405 2.06231 A2 2.06087 0.00009 0.00000 0.00169 0.00169 2.06256 A3 1.91386 0.00001 0.00000 -0.00581 -0.00582 1.90804 A4 1.52085 -0.00002 0.00000 -0.00744 -0.00745 1.51341 A5 2.10904 -0.00019 0.00000 -0.00524 -0.00529 2.10375 A6 0.82740 -0.00020 0.00000 0.00426 0.00427 0.83167 A7 1.03250 -0.00006 0.00000 0.00690 0.00691 1.03942 A8 1.67958 0.00008 0.00000 0.00053 0.00056 1.68014 A9 1.86391 0.00007 0.00000 0.00249 0.00252 1.86643 A10 2.06777 0.00055 0.00000 0.00998 0.00994 2.07771 A11 2.07962 -0.00047 0.00000 -0.00482 -0.00484 2.07479 A12 2.22830 0.00024 0.00000 -0.00619 -0.00622 2.22208 A13 1.98457 -0.00001 0.00000 0.00172 0.00171 1.98628 A14 1.53126 -0.00061 0.00000 -0.01344 -0.01338 1.51788 A15 1.42879 0.00020 0.00000 0.00817 0.00816 1.43695 A16 2.07929 -0.00007 0.00000 -0.00430 -0.00431 2.07498 A17 2.07353 0.00004 0.00000 0.00238 0.00238 2.07591 A18 1.46286 -0.00019 0.00000 -0.00177 -0.00180 1.46106 A19 1.78138 -0.00029 0.00000 -0.00335 -0.00339 1.77799 A20 1.98525 0.00011 0.00000 0.00031 0.00032 1.98557 A21 1.68338 0.00006 0.00000 -0.00019 -0.00020 1.68318 A22 1.90488 0.00004 0.00000 0.00576 0.00575 1.91063 A23 1.67972 0.00010 0.00000 -0.00052 -0.00051 1.67921 A24 0.54068 -0.00003 0.00000 -0.00110 -0.00111 0.53957 A25 1.51108 0.00008 0.00000 0.00537 0.00538 1.51646 A26 1.87007 0.00001 0.00000 -0.00321 -0.00321 1.86687 A27 1.03474 0.00006 0.00000 0.00248 0.00248 1.03722 A28 1.99431 0.00003 0.00000 0.00216 0.00216 1.99646 A29 1.80435 0.00010 0.00000 0.00067 0.00066 1.80501 A30 2.06155 -0.00011 0.00000 0.00070 0.00069 2.06224 A31 2.06136 0.00016 0.00000 0.00160 0.00159 2.06295 A32 2.10428 -0.00001 0.00000 -0.00045 -0.00045 2.10384 A33 1.46100 0.00001 0.00000 0.00180 0.00178 1.46278 A34 2.28138 0.00021 0.00000 0.00469 0.00467 2.28605 A35 2.07399 -0.00013 0.00000 0.00332 0.00331 2.07730 A36 2.07768 -0.00023 0.00000 -0.00274 -0.00274 2.07494 A37 1.98728 0.00022 0.00000 -0.00060 -0.00059 1.98669 A38 0.94486 -0.00026 0.00000 -0.00219 -0.00220 0.94266 A39 1.68479 -0.00013 0.00000 -0.00423 -0.00421 1.68058 A40 1.75383 -0.00007 0.00000 0.00090 0.00089 1.75471 A41 1.43336 -0.00015 0.00000 -0.00121 -0.00120 1.43216 A42 1.52173 -0.00001 0.00000 -0.00052 -0.00051 1.52122 A43 2.07284 0.00029 0.00000 0.00363 0.00363 2.07647 A44 2.07951 -0.00025 0.00000 -0.00264 -0.00264 2.07687 A45 1.98583 0.00006 0.00000 0.00109 0.00109 1.98692 D1 0.31565 0.00001 0.00000 0.00002 0.00001 0.31566 D2 2.85894 0.00013 0.00000 0.01291 0.01293 2.87188 D3 -1.62553 0.00017 0.00000 0.01582 0.01580 -1.60972 D4 3.10034 0.00002 0.00000 0.00186 0.00182 3.10215 D5 -0.63955 0.00013 0.00000 0.01475 0.01473 -0.62482 D6 1.15916 0.00017 0.00000 0.01765 0.01760 1.17677 D7 1.91623 -0.00015 0.00000 -0.00986 -0.00990 1.90634 D8 -1.82365 -0.00004 0.00000 0.00303 0.00302 -1.82063 D9 -0.02494 0.00000 0.00000 0.00593 0.00589 -0.01905 D10 1.49409 -0.00015 0.00000 -0.00838 -0.00840 1.48569 D11 -2.24579 -0.00004 0.00000 0.00451 0.00452 -2.24128 D12 -0.44708 0.00000 0.00000 0.00742 0.00739 -0.43969 D13 -2.85522 -0.00017 0.00000 -0.01479 -0.01480 -2.87002 D14 -0.30065 0.00001 0.00000 -0.01764 -0.01764 -0.31829 D15 2.03235 0.00002 0.00000 -0.00878 -0.00879 2.02357 D16 1.60380 -0.00004 0.00000 -0.01087 -0.01087 1.59292 D17 0.64379 -0.00018 0.00000 -0.01708 -0.01707 0.62672 D18 -3.08482 0.00000 0.00000 -0.01994 -0.01992 -3.10474 D19 -0.75182 0.00001 0.00000 -0.01107 -0.01106 -0.76288 D20 -1.18038 -0.00005 0.00000 -0.01316 -0.01315 -1.19352 D21 1.39959 -0.00027 0.00000 -0.00884 -0.00884 1.39074 D22 -2.32902 -0.00009 0.00000 -0.01169 -0.01169 -2.34071 D23 0.00398 -0.00009 0.00000 -0.00283 -0.00283 0.00115 D24 -0.42458 -0.00014 0.00000 -0.00492 -0.00492 -0.42950 D25 1.75508 -0.00022 0.00000 -0.00797 -0.00798 1.74710 D26 -1.97353 -0.00004 0.00000 -0.01082 -0.01083 -1.98435 D27 0.35947 -0.00003 0.00000 -0.00196 -0.00197 0.35750 D28 -0.06908 -0.00008 0.00000 -0.00405 -0.00406 -0.07314 D29 -2.15103 0.00002 0.00000 0.00537 0.00537 -2.14566 D30 1.98475 0.00011 0.00000 -0.00296 -0.00299 1.98177 D31 2.20674 -0.00009 0.00000 -0.00517 -0.00519 2.20155 D32 0.05934 -0.00001 0.00000 -0.01350 -0.01354 0.04579 D33 -0.00766 0.00016 0.00000 0.00544 0.00545 -0.00221 D34 -2.15506 0.00025 0.00000 -0.00289 -0.00291 -2.15797 D35 0.05646 -0.00001 0.00000 -0.01325 -0.01319 0.04327 D36 -2.12361 -0.00032 0.00000 -0.01145 -0.01154 -2.13515 D37 2.16399 -0.00039 0.00000 -0.01467 -0.01467 2.14932 D38 2.13334 0.00010 0.00000 0.00801 0.00802 2.14136 D39 -0.00767 0.00016 0.00000 0.00545 0.00546 -0.00221 D40 -1.16469 -0.00010 0.00000 0.00188 0.00187 -1.16282 D41 3.09884 -0.00011 0.00000 0.00165 0.00165 3.10048 D42 2.99475 0.00003 0.00000 0.00737 0.00737 3.00213 D43 0.97509 0.00002 0.00000 0.00715 0.00715 0.98224 D44 3.05826 0.00026 0.00000 0.01364 0.01365 3.07191 D45 0.00397 -0.00008 0.00000 -0.00281 -0.00282 0.00115 D46 2.33404 0.00013 0.00000 0.00523 0.00522 2.33925 D47 -1.39228 -0.00007 0.00000 0.00499 0.00498 -1.38730 D48 -0.34903 -0.00010 0.00000 -0.00480 -0.00480 -0.35383 D49 1.98104 0.00012 0.00000 0.00324 0.00324 1.98428 D50 -1.74529 -0.00008 0.00000 0.00300 0.00301 -1.74228 D51 0.20790 -0.00011 0.00000 -0.00568 -0.00569 0.20221 D52 2.53797 0.00010 0.00000 0.00236 0.00235 2.54031 D53 -1.18836 -0.00010 0.00000 0.00213 0.00211 -1.18624 D54 -2.01402 -0.00015 0.00000 -0.00963 -0.00963 -2.02365 D55 0.31604 0.00006 0.00000 -0.00159 -0.00159 0.31445 D56 2.87291 -0.00014 0.00000 -0.00182 -0.00182 2.87108 D57 0.76779 -0.00002 0.00000 -0.00357 -0.00357 0.76422 D58 3.09786 0.00019 0.00000 0.00447 0.00447 3.10233 D59 -0.62846 -0.00001 0.00000 0.00424 0.00424 -0.62423 D60 2.24465 -0.00015 0.00000 -0.00566 -0.00567 2.23898 D61 -1.48357 0.00006 0.00000 -0.00149 -0.00149 -1.48506 D62 -2.87491 -0.00012 0.00000 0.00271 0.00271 -2.87220 D63 -0.31994 0.00009 0.00000 0.00689 0.00688 -0.31305 D64 0.62643 -0.00020 0.00000 -0.00317 -0.00317 0.62325 D65 -3.10179 0.00001 0.00000 0.00101 0.00100 -3.10079 D66 -0.03058 0.00000 0.00000 0.00688 0.00692 -0.02366 D67 -1.91517 -0.00005 0.00000 -0.00358 -0.00356 -1.91873 D68 1.78229 0.00028 0.00000 -0.00258 -0.00256 1.77973 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.028314 0.001800 NO RMS Displacement 0.005665 0.001200 NO Predicted change in Energy=-4.273153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198247 0.525715 -0.245357 2 1 0 0.086876 1.580137 -0.427813 3 6 0 -0.857302 -0.151327 0.352380 4 1 0 -1.835298 0.297424 0.347728 5 1 0 -0.872622 -1.224872 0.315097 6 6 0 1.483378 -0.003243 -0.216444 7 1 0 1.608201 -1.067630 -0.289488 8 1 0 2.287999 0.559038 -0.657503 9 6 0 0.892336 -0.528887 2.341318 10 1 0 1.000690 -1.583418 2.525025 11 6 0 -0.390293 0.002753 2.311478 12 1 0 -1.197964 -0.557544 2.749391 13 1 0 -0.512412 1.067779 2.382301 14 6 0 1.950321 0.145706 1.744495 15 1 0 1.969140 1.219184 1.779788 16 1 0 2.926486 -0.306780 1.749242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389194 2.120882 0.000000 4 H 2.130533 2.437533 1.076045 0.000000 5 H 2.127305 3.056244 1.074302 1.801442 0.000000 6 C 1.390033 2.121788 2.413353 3.379689 2.706594 7 H 2.128066 3.056834 2.707455 3.758603 2.558267 8 H 2.130267 2.437282 3.378965 4.252118 3.757368 9 C 2.878338 3.572791 2.675755 3.478100 2.775796 10 H 3.573146 4.422939 3.197407 4.039928 2.919184 11 C 2.675309 3.196803 2.019878 2.455847 2.392747 12 H 3.477265 4.039198 2.454940 2.627766 2.544987 13 H 2.775510 2.918629 2.392854 2.546166 3.107946 14 C 2.678373 3.201397 3.147851 4.037931 3.448285 15 H 2.778160 2.923475 3.450300 4.168235 4.024219 16 H 3.480626 4.045170 4.036390 5.000388 4.163278 6 7 8 9 10 6 C 0.000000 7 H 1.074168 0.000000 8 H 1.076154 1.801002 0.000000 9 C 2.677271 2.779181 3.482008 0.000000 10 H 3.200874 2.925165 4.046698 1.075884 0.000000 11 C 3.146597 3.450322 4.037023 1.388766 2.120466 12 H 4.036462 4.167677 5.000562 2.129953 2.436562 13 H 3.447280 4.024354 4.164316 2.127050 3.055928 14 C 2.021263 2.392973 2.460582 1.389462 2.121532 15 H 2.390656 3.105109 2.545162 2.128515 3.057426 16 H 2.457359 2.544246 2.636233 2.130176 2.437280 11 12 13 14 15 11 C 0.000000 12 H 1.076119 0.000000 13 H 1.074342 1.801781 0.000000 14 C 2.412547 3.378768 2.705933 0.000000 15 H 2.707273 3.758649 2.558133 1.074223 0.000000 16 H 3.378305 4.251384 3.757152 1.075947 1.801669 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 -1.412209 0.003335 0.277628 2 1 0 -1.803392 0.003101 1.279862 3 6 0 -0.980180 -1.203511 -0.257847 4 1 0 -1.305751 -2.122990 0.196506 5 1 0 -0.825964 -1.274833 -1.318627 6 6 0 -0.973622 1.209832 -0.255477 7 1 0 -0.820689 1.283427 -1.316152 8 1 0 -1.297383 2.129118 0.200812 9 6 0 1.412063 -0.004993 -0.277577 10 1 0 1.803716 -0.007988 -1.279637 11 6 0 0.972724 -1.208681 0.257947 12 1 0 1.292383 -2.130052 -0.196945 13 1 0 0.818225 -1.279087 1.318788 14 6 0 0.981944 1.203847 0.255629 15 1 0 0.826705 1.279030 1.315914 16 1 0 1.307829 2.121301 -0.202345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887411 4.0344173 2.4713291 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7450564433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619318851 A.U. after 12 cycles Convg = 0.6210D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579782 -0.000143919 -0.000046454 2 1 0.000035772 -0.000010109 -0.000047713 3 6 0.000048167 -0.000011596 0.000043322 4 1 0.000063627 0.000030256 -0.000086226 5 1 0.000020988 0.000038205 0.000048093 6 6 -0.000680150 0.000209520 -0.000308807 7 1 -0.000083603 -0.000084878 0.000068277 8 1 0.000007407 0.000017294 0.000267702 9 6 0.000560310 -0.000044744 0.000090227 10 1 0.000084423 0.000027755 -0.000031970 11 6 -0.000491507 0.000088859 0.000016173 12 1 0.000114327 0.000082216 0.000079754 13 1 -0.000028352 -0.000080468 -0.000047107 14 6 -0.000222540 -0.000129420 -0.000363865 15 1 -0.000048453 -0.000033893 0.000248544 16 1 0.000039803 0.000044923 0.000070048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680150 RMS 0.000202446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000614013 RMS 0.000079614 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 12 13 14 15 17 18 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 --- -0.06664 -0.00093 0.00844 0.01180 0.01246 Eigenvalues --- 0.01463 0.01634 0.01664 0.01817 0.02029 Eigenvalues --- 0.02072 0.02408 0.02550 0.03027 0.03796 Eigenvalues --- 0.04218 0.05022 0.05191 0.06478 0.06773 Eigenvalues --- 0.07196 0.07791 0.08011 0.08245 0.08873 Eigenvalues --- 0.09869 0.10664 0.12728 0.22853 0.27244 Eigenvalues --- 0.30089 0.30911 0.31064 0.35169 0.39020 Eigenvalues --- 0.39178 0.39810 0.39900 0.40370 0.40486 Eigenvalues --- 0.43421 0.51325 Eigenvectors required to have negative eigenvalues: R12 R8 R15 D18 R18 1 0.46512 -0.28263 0.26952 0.22990 -0.18774 D58 R3 D14 D26 R11 1 0.17896 -0.16974 0.16552 0.15356 0.14462 RFO step: Lambda0=8.425542364D-07 Lambda=-9.27969387D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.04355839 RMS(Int)= 0.00188042 Iteration 2 RMS(Cart)= 0.00172852 RMS(Int)= 0.00091542 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00091542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 0.00027 0.00027 2.03337 R2 2.62520 -0.00007 0.00000 -0.01403 -0.01373 2.61147 R3 2.62678 -0.00061 0.00000 -0.01551 -0.01621 2.61057 R4 5.05560 0.00011 0.00000 -0.00820 -0.00878 5.04682 R5 5.24495 0.00006 0.00000 -0.15091 -0.15199 5.09296 R6 2.03343 -0.00004 0.00000 -0.00224 -0.00224 2.03119 R7 2.03014 -0.00004 0.00000 -0.00222 -0.00222 2.02791 R8 4.63916 0.00007 0.00000 0.09392 0.09505 4.73421 R9 2.02988 0.00008 0.00000 -0.00550 -0.00557 2.02432 R10 2.03364 0.00002 0.00000 0.00918 0.00946 2.04310 R11 5.05931 0.00000 0.00000 0.05065 0.05067 5.10998 R12 3.81963 0.00004 0.00000 -0.02781 -0.02848 3.79116 R13 5.25189 -0.00005 0.00000 0.11585 0.11603 5.36792 R14 6.58004 -0.00011 0.00000 0.06753 0.06707 6.64711 R15 4.64983 -0.00004 0.00000 0.01176 0.01254 4.66237 R16 2.03313 -0.00002 0.00000 -0.00210 -0.00210 2.03103 R17 2.62439 0.00030 0.00000 0.00583 0.00658 2.63097 R18 2.62570 -0.00023 0.00000 0.00865 0.00930 2.63500 R19 2.03357 -0.00015 0.00000 -0.00116 -0.00139 2.03218 R20 2.03021 -0.00009 0.00000 -0.00319 -0.00256 2.02765 R21 2.02999 -0.00003 0.00000 -0.00207 -0.00207 2.02792 R22 2.03325 0.00002 0.00000 -0.00115 -0.00115 2.03210 A1 2.06231 -0.00001 0.00000 0.00407 0.00562 2.06793 A2 2.06256 -0.00002 0.00000 0.00391 0.00394 2.06650 A3 1.90804 -0.00001 0.00000 -0.02409 -0.02461 1.88342 A4 1.51341 0.00001 0.00000 -0.03129 -0.03072 1.48268 A5 2.10375 0.00003 0.00000 -0.00169 -0.00377 2.09997 A6 0.83167 -0.00004 0.00000 0.02505 0.02427 0.85594 A7 1.03942 -0.00006 0.00000 0.05025 0.04947 1.08889 A8 1.68014 0.00007 0.00000 0.01146 0.01187 1.69201 A9 1.86643 0.00007 0.00000 -0.00178 -0.00213 1.86430 A10 2.07771 -0.00008 0.00000 0.01399 0.01397 2.09169 A11 2.07479 0.00002 0.00000 -0.00426 -0.00469 2.07010 A12 2.22208 0.00003 0.00000 -0.03609 -0.03859 2.18349 A13 1.98628 0.00004 0.00000 0.01273 0.01253 1.99881 A14 1.51788 0.00004 0.00000 -0.03683 -0.03548 1.48240 A15 1.43695 -0.00003 0.00000 0.04043 0.04079 1.47774 A16 2.07498 0.00002 0.00000 0.00571 0.00547 2.08045 A17 2.07591 -0.00002 0.00000 -0.01927 -0.01850 2.05740 A18 1.46106 0.00011 0.00000 -0.00600 -0.00682 1.45424 A19 1.77799 0.00005 0.00000 0.01134 0.00964 1.78763 A20 1.98557 0.00003 0.00000 -0.00583 -0.00657 1.97900 A21 1.68318 -0.00005 0.00000 0.00444 0.00482 1.68800 A22 1.91063 0.00001 0.00000 0.05892 0.05856 1.96919 A23 1.67921 -0.00010 0.00000 -0.01750 -0.01763 1.66158 A24 0.53957 0.00004 0.00000 -0.00597 -0.00601 0.53356 A25 1.51646 -0.00001 0.00000 0.06727 0.06710 1.58356 A26 1.86687 -0.00009 0.00000 -0.00278 -0.00382 1.86304 A27 1.03722 0.00001 0.00000 -0.04592 -0.04597 0.99125 A28 1.99646 0.00000 0.00000 0.06714 0.06655 2.06302 A29 1.80501 -0.00008 0.00000 -0.03458 -0.03467 1.77034 A30 2.06224 0.00008 0.00000 0.01526 0.01498 2.07722 A31 2.06295 -0.00002 0.00000 0.01413 0.01485 2.07781 A32 2.10384 -0.00008 0.00000 -0.02145 -0.02210 2.08174 A33 1.46278 -0.00008 0.00000 0.01192 0.01116 1.47394 A34 2.28605 0.00005 0.00000 0.02808 0.02612 2.31217 A35 2.07730 0.00004 0.00000 0.02938 0.02916 2.10645 A36 2.07494 0.00000 0.00000 -0.00710 -0.00736 2.06758 A37 1.98669 -0.00003 0.00000 -0.00806 -0.00792 1.97877 A38 0.94266 -0.00004 0.00000 -0.01239 -0.01446 0.92820 A39 1.68058 0.00004 0.00000 0.02437 0.02498 1.70556 A40 1.75471 0.00004 0.00000 0.01192 0.01203 1.76674 A41 1.43216 0.00006 0.00000 0.00594 0.00703 1.43919 A42 1.52122 0.00001 0.00000 0.03779 0.03821 1.55943 A43 2.07647 -0.00008 0.00000 -0.02887 -0.03003 2.04644 A44 2.07687 -0.00003 0.00000 -0.02546 -0.02610 2.05077 A45 1.98692 0.00003 0.00000 0.01474 0.01341 2.00033 D1 0.31566 0.00004 0.00000 0.01290 0.01348 0.32914 D2 2.87188 0.00003 0.00000 0.05830 0.05940 2.93128 D3 -1.60972 0.00003 0.00000 0.08661 0.08543 -1.52430 D4 3.10215 0.00005 0.00000 0.03345 0.03297 3.13513 D5 -0.62482 0.00004 0.00000 0.07885 0.07890 -0.54592 D6 1.17677 0.00004 0.00000 0.10716 0.10492 1.28169 D7 1.90634 0.00001 0.00000 -0.01270 -0.01402 1.89232 D8 -1.82063 0.00000 0.00000 0.03269 0.03191 -1.78873 D9 -0.01905 0.00000 0.00000 0.06100 0.05793 0.03888 D10 1.48569 0.00001 0.00000 0.00647 0.00623 1.49192 D11 -2.24128 0.00000 0.00000 0.05187 0.05216 -2.18912 D12 -0.43969 0.00000 0.00000 0.08018 0.07818 -0.36151 D13 -2.87002 0.00003 0.00000 0.04376 0.04333 -2.82669 D14 -0.31829 0.00009 0.00000 0.00658 0.00681 -0.31148 D15 2.02357 0.00002 0.00000 0.00625 0.00585 2.02942 D16 1.59292 0.00005 0.00000 0.02933 0.02945 1.62237 D17 0.62672 0.00002 0.00000 0.02318 0.02352 0.65024 D18 -3.10474 0.00008 0.00000 -0.01400 -0.01301 -3.11774 D19 -0.76288 0.00000 0.00000 -0.01433 -0.01397 -0.77684 D20 -1.19352 0.00004 0.00000 0.00875 0.00964 -1.18389 D21 1.39074 0.00000 0.00000 0.06366 0.06361 1.45435 D22 -2.34071 0.00006 0.00000 0.02649 0.02708 -2.31363 D23 0.00115 -0.00001 0.00000 0.02616 0.02612 0.02727 D24 -0.42950 0.00002 0.00000 0.04924 0.04973 -0.37977 D25 1.74710 -0.00002 0.00000 0.08058 0.07965 1.82675 D26 -1.98435 0.00004 0.00000 0.04341 0.04312 -1.94123 D27 0.35750 -0.00003 0.00000 0.04308 0.04216 0.39967 D28 -0.07314 0.00000 0.00000 0.06616 0.06577 -0.00737 D29 -2.14566 0.00001 0.00000 -0.05181 -0.05195 -2.19761 D30 1.98177 0.00000 0.00000 -0.11694 -0.11842 1.86334 D31 2.20155 0.00002 0.00000 -0.07827 -0.07993 2.12161 D32 0.04579 0.00000 0.00000 -0.14340 -0.14641 -0.10062 D33 -0.00221 0.00002 0.00000 -0.05043 -0.05066 -0.05287 D34 -2.15797 0.00001 0.00000 -0.11556 -0.11713 -2.27510 D35 0.04327 0.00000 0.00000 -0.13729 -0.13446 -0.09119 D36 -2.13515 0.00006 0.00000 -0.10642 -0.10727 -2.24242 D37 2.14932 0.00002 0.00000 -0.12086 -0.12027 2.02904 D38 2.14136 0.00006 0.00000 -0.02082 -0.02015 2.12121 D39 -0.00221 0.00002 0.00000 -0.05037 -0.04995 -0.05216 D40 -1.16282 0.00011 0.00000 -0.03838 -0.03913 -1.20195 D41 3.10048 0.00006 0.00000 -0.06255 -0.06282 3.03766 D42 3.00213 0.00009 0.00000 -0.04876 -0.04906 2.95306 D43 0.98224 0.00005 0.00000 -0.07293 -0.07276 0.90949 D44 3.07191 0.00007 0.00000 -0.10696 -0.10787 2.96403 D45 0.00115 -0.00001 0.00000 0.02616 0.02576 0.02691 D46 2.33925 0.00002 0.00000 0.07927 0.07871 2.41796 D47 -1.38730 0.00004 0.00000 0.10275 0.10244 -1.28486 D48 -0.35383 -0.00002 0.00000 0.04512 0.04496 -0.30887 D49 1.98428 0.00001 0.00000 0.09823 0.09790 2.08218 D50 -1.74228 0.00003 0.00000 0.12171 0.12163 -1.62065 D51 0.20221 0.00001 0.00000 0.03227 0.03130 0.23351 D52 2.54031 0.00004 0.00000 0.08538 0.08425 2.62456 D53 -1.18624 0.00006 0.00000 0.10886 0.10797 -1.07827 D54 -2.02365 0.00001 0.00000 -0.03884 -0.03916 -2.06281 D55 0.31445 0.00004 0.00000 0.01427 0.01379 0.32824 D56 2.87108 0.00006 0.00000 0.03775 0.03751 2.90860 D57 0.76422 -0.00006 0.00000 -0.01078 -0.01091 0.75331 D58 3.10233 -0.00002 0.00000 0.04233 0.04204 -3.13882 D59 -0.62423 -0.00001 0.00000 0.06581 0.06576 -0.55846 D60 2.23898 0.00008 0.00000 0.05399 0.05341 2.29239 D61 -1.48506 -0.00006 0.00000 -0.01437 -0.01385 -1.49890 D62 -2.87220 0.00010 0.00000 0.09965 0.09880 -2.77340 D63 -0.31305 -0.00004 0.00000 0.03130 0.03154 -0.28152 D64 0.62325 0.00015 0.00000 0.07136 0.07052 0.69377 D65 -3.10079 0.00000 0.00000 0.00300 0.00326 -3.09753 D66 -0.02366 0.00000 0.00000 0.07392 0.07596 0.05229 D67 -1.91873 0.00002 0.00000 -0.00207 -0.00146 -1.92019 D68 1.77973 0.00000 0.00000 -0.02391 -0.02345 1.75628 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.196982 0.001800 NO RMS Displacement 0.043757 0.001200 NO Predicted change in Energy=-2.059691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188730 0.532140 -0.237828 2 1 0 0.050740 1.585708 -0.407409 3 6 0 -0.845103 -0.184209 0.334676 4 1 0 -1.843182 0.214556 0.322471 5 1 0 -0.793566 -1.256067 0.326856 6 6 0 1.476529 0.032439 -0.220944 7 1 0 1.630338 -1.020235 -0.346388 8 1 0 2.258766 0.635814 -0.660204 9 6 0 0.880688 -0.546825 2.352282 10 1 0 0.971361 -1.594214 2.575646 11 6 0 -0.386119 0.029894 2.321418 12 1 0 -1.220914 -0.453306 2.796904 13 1 0 -0.460709 1.100266 2.315388 14 6 0 1.942876 0.106947 1.728872 15 1 0 1.987571 1.174761 1.825730 16 1 0 2.899777 -0.383632 1.734170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076013 0.000000 3 C 1.381929 2.117978 0.000000 4 H 2.131540 2.449433 1.074860 0.000000 5 H 2.116946 3.054126 1.073125 1.806778 0.000000 6 C 1.381453 2.116670 2.397003 3.368820 2.667145 7 H 2.121294 3.047916 2.700110 3.746655 2.526694 8 H 2.115230 2.416937 3.360986 4.238996 3.724276 9 C 2.889920 3.585025 2.679659 3.481278 2.721856 10 H 3.612413 4.456239 3.210857 4.033621 2.878605 11 C 2.670663 3.171419 2.050280 2.480508 2.407901 12 H 3.488237 4.005285 2.505237 2.637437 2.632145 13 H 2.695079 2.812625 2.391830 2.582137 3.101187 14 C 2.669405 3.214127 3.130715 4.040269 3.363268 15 H 2.811949 2.984477 3.477654 4.225689 3.986260 16 H 3.475225 4.072060 4.002808 4.984615 4.047525 6 7 8 9 10 6 C 0.000000 7 H 1.071222 0.000000 8 H 1.081160 1.798862 0.000000 9 C 2.704083 2.840583 3.517500 0.000000 10 H 3.274464 3.049916 4.135356 1.074774 0.000000 11 C 3.151677 3.505147 4.031454 1.392249 2.131926 12 H 4.076709 4.281510 5.024535 2.150155 2.481269 13 H 3.365432 3.994253 4.057759 2.124527 3.062480 14 C 2.006193 2.382210 2.467219 1.394382 2.134202 15 H 2.398945 3.108652 2.558100 2.113363 3.043400 16 H 2.453817 2.519020 2.680148 2.117880 2.427423 11 12 13 14 15 11 C 0.000000 12 H 1.075385 0.000000 13 H 1.072985 1.795370 0.000000 14 C 2.404426 3.385874 2.666066 0.000000 15 H 2.681572 3.726682 2.497877 1.073129 0.000000 16 H 3.363477 4.256096 3.719225 1.075340 1.808063 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 -1.403287 -0.125765 0.280646 2 1 0 -1.789631 -0.190187 1.282840 3 6 0 -0.881057 -1.266408 -0.298954 4 1 0 -1.130598 -2.232183 0.101463 5 1 0 -0.677076 -1.260192 -1.352496 6 6 0 -1.083020 1.120807 -0.221250 7 1 0 -0.979961 1.247234 -1.279980 8 1 0 -1.495680 1.987442 0.276307 9 6 0 1.421748 0.103781 -0.283376 10 1 0 1.851314 0.113330 -1.268526 11 6 0 1.076753 -1.116587 0.291112 12 1 0 1.493174 -2.035629 -0.080921 13 1 0 0.855897 -1.143437 1.340777 14 6 0 0.866692 1.277723 0.224635 15 1 0 0.765328 1.352288 1.290360 16 1 0 1.120259 2.200026 -0.266707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6282319 3.9996413 2.4731940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8199639628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.618340156 A.U. after 14 cycles Convg = 0.1439D-08 -V/T = 2.0016 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 -0.012835124 0.002482224 -0.000895708 2 1 -0.000308737 -0.000233728 -0.000025016 3 6 -0.001151087 0.000049289 -0.002638184 4 1 -0.000282444 0.000394070 0.000708466 5 1 -0.001589943 -0.000316540 -0.000535673 6 6 0.015728303 0.001163196 0.003189169 7 1 -0.000408613 -0.002618514 0.000018056 8 1 -0.001000112 -0.002521584 0.002687222 9 6 -0.011209837 0.004817204 -0.000217615 10 1 -0.000771753 -0.000567141 -0.001278231 11 6 0.008241794 -0.002083631 0.004180683 12 1 0.000504739 -0.002700048 -0.001589798 13 1 0.000050504 0.000658085 0.001023762 14 6 0.001086747 -0.001851390 -0.001231639 15 1 0.001920555 0.001192701 -0.002786104 16 1 0.002025008 0.002135806 -0.000609390 ------------------------------------------------------------------- Cartesian Forces: Max 0.015728303 RMS 0.003939917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012677239 RMS 0.001603767 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 15 16 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 --- -0.06849 0.00233 0.00642 0.01203 0.01258 Eigenvalues --- 0.01469 0.01652 0.01667 0.01834 0.02065 Eigenvalues --- 0.02074 0.02422 0.02546 0.03166 0.03764 Eigenvalues --- 0.04170 0.05028 0.05246 0.06502 0.06747 Eigenvalues --- 0.07231 0.07810 0.08023 0.08282 0.08972 Eigenvalues --- 0.09888 0.10769 0.12518 0.23338 0.27128 Eigenvalues --- 0.29961 0.30735 0.31087 0.34905 0.39021 Eigenvalues --- 0.39168 0.39811 0.39899 0.40371 0.40486 Eigenvalues --- 0.43403 0.51333 Eigenvectors required to have negative eigenvalues: R12 R8 R15 D18 R18 1 0.46756 -0.31641 0.27009 0.23435 -0.19467 R3 D14 D58 A12 A6 1 -0.17010 0.16521 0.15643 0.14409 -0.14353 RFO step: Lambda0=7.562492937D-04 Lambda=-2.28143293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02528295 RMS(Int)= 0.00070333 Iteration 2 RMS(Cart)= 0.00059506 RMS(Int)= 0.00035660 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00035660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00019 0.00000 -0.00061 -0.00061 2.03276 R2 2.61147 0.00083 0.00000 0.01175 0.01192 2.62339 R3 2.61057 0.01268 0.00000 0.01915 0.01887 2.62944 R4 5.04682 -0.00035 0.00000 -0.00284 -0.00291 5.04391 R5 5.09296 -0.00021 0.00000 0.07726 0.07689 5.16985 R6 2.03119 0.00040 0.00000 0.00180 0.00180 2.03299 R7 2.02791 0.00024 0.00000 0.00147 0.00147 2.02938 R8 4.73421 0.00042 0.00000 -0.06898 -0.06857 4.66564 R9 2.02432 0.00158 0.00000 0.00651 0.00648 2.03080 R10 2.04310 -0.00148 0.00000 -0.01052 -0.01037 2.03272 R11 5.10998 0.00022 0.00000 -0.02420 -0.02405 5.08593 R12 3.79116 -0.00120 0.00000 0.04284 0.04243 3.83359 R13 5.36792 0.00105 0.00000 -0.06386 -0.06391 5.30402 R14 6.64711 -0.00024 0.00000 -0.05508 -0.05516 6.59195 R15 4.66237 -0.00276 0.00000 -0.01148 -0.01127 4.65110 R16 2.03103 0.00022 0.00000 0.00169 0.00169 2.03272 R17 2.63097 -0.00652 0.00000 -0.01173 -0.01144 2.61953 R18 2.63500 0.00469 0.00000 -0.00775 -0.00765 2.62735 R19 2.03218 0.00054 0.00000 0.00001 -0.00016 2.03203 R20 2.02765 0.00089 0.00000 0.00118 0.00130 2.02895 R21 2.02792 0.00102 0.00000 0.00229 0.00229 2.03021 R22 2.03210 0.00082 0.00000 0.00150 0.00150 2.03360 A1 2.06793 0.00024 0.00000 -0.00653 -0.00606 2.06187 A2 2.06650 0.00031 0.00000 0.00028 0.00031 2.06681 A3 1.88342 0.00046 0.00000 0.00541 0.00520 1.88863 A4 1.48268 0.00025 0.00000 0.00760 0.00774 1.49042 A5 2.09997 -0.00067 0.00000 0.00071 -0.00004 2.09993 A6 0.85594 0.00137 0.00000 -0.01501 -0.01520 0.84074 A7 1.08889 0.00127 0.00000 -0.02687 -0.02708 1.06181 A8 1.69201 -0.00219 0.00000 -0.00567 -0.00561 1.68640 A9 1.86430 -0.00202 0.00000 0.00222 0.00211 1.86641 A10 2.09169 0.00012 0.00000 -0.01024 -0.01025 2.08144 A11 2.07010 0.00089 0.00000 0.00588 0.00567 2.07577 A12 2.18349 -0.00154 0.00000 0.02424 0.02354 2.20703 A13 1.99881 -0.00079 0.00000 -0.01034 -0.01047 1.98834 A14 1.48240 0.00093 0.00000 0.01583 0.01638 1.49877 A15 1.47774 -0.00006 0.00000 -0.01662 -0.01667 1.46107 A16 2.08045 -0.00145 0.00000 -0.00641 -0.00674 2.07371 A17 2.05740 0.00168 0.00000 0.02138 0.02158 2.07899 A18 1.45424 -0.00161 0.00000 -0.00008 -0.00026 1.45398 A19 1.78763 -0.00016 0.00000 -0.00540 -0.00592 1.78171 A20 1.97900 -0.00015 0.00000 0.00764 0.00712 1.98612 A21 1.68800 0.00043 0.00000 -0.00667 -0.00659 1.68141 A22 1.96919 -0.00058 0.00000 -0.03568 -0.03582 1.93337 A23 1.66158 0.00219 0.00000 0.01031 0.01019 1.67177 A24 0.53356 0.00003 0.00000 0.00586 0.00584 0.53940 A25 1.58356 -0.00082 0.00000 -0.04112 -0.04120 1.54237 A26 1.86304 0.00191 0.00000 0.00234 0.00183 1.86488 A27 0.99125 -0.00003 0.00000 0.03262 0.03256 1.02381 A28 2.06302 -0.00068 0.00000 -0.03887 -0.03914 2.02388 A29 1.77034 0.00213 0.00000 0.02251 0.02247 1.79281 A30 2.07722 -0.00139 0.00000 -0.01225 -0.01229 2.06493 A31 2.07781 -0.00074 0.00000 -0.01276 -0.01237 2.06543 A32 2.08174 0.00233 0.00000 0.02151 0.02117 2.10290 A33 1.47394 0.00158 0.00000 -0.00303 -0.00320 1.47074 A34 2.31217 -0.00122 0.00000 -0.01377 -0.01430 2.29787 A35 2.10645 -0.00080 0.00000 -0.01784 -0.01793 2.08852 A36 2.06758 0.00063 0.00000 0.00308 0.00289 2.07048 A37 1.97877 0.00015 0.00000 0.00577 0.00584 1.98461 A38 0.92820 0.00141 0.00000 0.00981 0.00918 0.93738 A39 1.70556 -0.00060 0.00000 -0.03067 -0.03011 1.67545 A40 1.76674 -0.00019 0.00000 -0.00672 -0.00660 1.76014 A41 1.43919 -0.00082 0.00000 -0.02352 -0.02280 1.41639 A42 1.55943 -0.00075 0.00000 -0.02365 -0.02337 1.53605 A43 2.04644 0.00095 0.00000 0.03217 0.03116 2.07760 A44 2.05077 0.00211 0.00000 0.02441 0.02383 2.07460 A45 2.00033 -0.00199 0.00000 -0.01543 -0.01655 1.98377 D1 0.32914 -0.00109 0.00000 -0.00079 -0.00065 0.32849 D2 2.93128 -0.00087 0.00000 -0.03360 -0.03329 2.89799 D3 -1.52430 -0.00133 0.00000 -0.03417 -0.03455 -1.55885 D4 3.13513 -0.00142 0.00000 -0.01920 -0.01930 3.11583 D5 -0.54592 -0.00120 0.00000 -0.05201 -0.05194 -0.59785 D6 1.28169 -0.00166 0.00000 -0.05257 -0.05320 1.22849 D7 1.89232 0.00011 0.00000 0.00442 0.00394 1.89625 D8 -1.78873 0.00033 0.00000 -0.02839 -0.02870 -1.81743 D9 0.03888 -0.00013 0.00000 -0.02896 -0.02997 0.00891 D10 1.49192 0.00010 0.00000 -0.00691 -0.00708 1.48484 D11 -2.18912 0.00032 0.00000 -0.03971 -0.03972 -2.22884 D12 -0.36151 -0.00014 0.00000 -0.04028 -0.04099 -0.40250 D13 -2.82669 -0.00104 0.00000 -0.03704 -0.03718 -2.86386 D14 -0.31148 -0.00096 0.00000 0.00374 0.00384 -0.30764 D15 2.02942 -0.00061 0.00000 -0.01198 -0.01217 2.01725 D16 1.62237 -0.00091 0.00000 -0.02311 -0.02304 1.59934 D17 0.65024 -0.00070 0.00000 -0.01736 -0.01728 0.63296 D18 -3.11774 -0.00062 0.00000 0.02342 0.02374 -3.09400 D19 -0.77684 -0.00027 0.00000 0.00770 0.00773 -0.76911 D20 -1.18389 -0.00058 0.00000 -0.00344 -0.00314 -1.18702 D21 1.45435 -0.00029 0.00000 -0.03995 -0.03988 1.41447 D22 -2.31363 -0.00021 0.00000 0.00083 0.00114 -2.31249 D23 0.02727 0.00014 0.00000 -0.01488 -0.01487 0.01240 D24 -0.37977 -0.00016 0.00000 -0.02602 -0.02574 -0.40551 D25 1.82675 -0.00031 0.00000 -0.04739 -0.04765 1.77910 D26 -1.94123 -0.00023 0.00000 -0.00661 -0.00663 -1.94786 D27 0.39967 0.00012 0.00000 -0.02232 -0.02264 0.37703 D28 -0.00737 -0.00018 0.00000 -0.03346 -0.03351 -0.04088 D29 -2.19761 0.00011 0.00000 0.02928 0.02927 -2.16834 D30 1.86334 0.00029 0.00000 0.06676 0.06636 1.92970 D31 2.12161 0.00018 0.00000 0.04214 0.04150 2.16311 D32 -0.10062 0.00036 0.00000 0.07962 0.07858 -0.02204 D33 -0.05287 -0.00039 0.00000 0.02888 0.02884 -0.02403 D34 -2.27510 -0.00022 0.00000 0.06636 0.06592 -2.20918 D35 -0.09119 0.00032 0.00000 0.06999 0.07074 -0.02046 D36 -2.24242 -0.00001 0.00000 0.06202 0.06171 -2.18072 D37 2.02904 0.00091 0.00000 0.07244 0.07251 2.10155 D38 2.12121 -0.00101 0.00000 0.00567 0.00605 2.12726 D39 -0.05216 -0.00043 0.00000 0.02820 0.02832 -0.02384 D40 -1.20195 -0.00236 0.00000 0.00693 0.00640 -1.19554 D41 3.03766 -0.00005 0.00000 0.03382 0.03356 3.07122 D42 2.95306 -0.00092 0.00000 0.01744 0.01727 2.97033 D43 0.90949 0.00139 0.00000 0.04433 0.04443 0.95391 D44 2.96403 -0.00057 0.00000 0.05882 0.05832 3.02235 D45 0.02691 0.00034 0.00000 -0.01432 -0.01451 0.01240 D46 2.41796 -0.00038 0.00000 -0.04286 -0.04300 2.37497 D47 -1.28486 -0.00038 0.00000 -0.05863 -0.05874 -1.34360 D48 -0.30887 -0.00026 0.00000 -0.02628 -0.02640 -0.33527 D49 2.08218 -0.00098 0.00000 -0.05482 -0.05489 2.02729 D50 -1.62065 -0.00098 0.00000 -0.07060 -0.07063 -1.69128 D51 0.23351 0.00010 0.00000 -0.01481 -0.01529 0.21821 D52 2.62456 -0.00063 0.00000 -0.04335 -0.04378 2.58078 D53 -1.07827 -0.00063 0.00000 -0.05912 -0.05952 -1.13779 D54 -2.06281 0.00013 0.00000 0.02721 0.02696 -2.03585 D55 0.32824 -0.00060 0.00000 -0.00132 -0.00153 0.32671 D56 2.90860 -0.00060 0.00000 -0.01710 -0.01727 2.89133 D57 0.75331 0.00069 0.00000 0.01292 0.01283 0.76615 D58 -3.13882 -0.00004 0.00000 -0.01561 -0.01565 3.12871 D59 -0.55846 -0.00003 0.00000 -0.03139 -0.03140 -0.58986 D60 2.29239 -0.00064 0.00000 -0.04935 -0.04964 2.24276 D61 -1.49890 0.00027 0.00000 0.00823 0.00876 -1.49015 D62 -2.77340 -0.00120 0.00000 -0.07057 -0.07122 -2.84463 D63 -0.28152 -0.00029 0.00000 -0.01298 -0.01283 -0.29434 D64 0.69377 -0.00164 0.00000 -0.05638 -0.05711 0.63666 D65 -3.09753 -0.00073 0.00000 0.00121 0.00128 -3.09625 D66 0.05229 -0.00017 0.00000 -0.04134 -0.04084 0.01145 D67 -1.92019 -0.00061 0.00000 0.00031 0.00025 -1.91994 D68 1.75628 -0.00077 0.00000 0.01567 0.01567 1.77195 Item Value Threshold Converged? Maximum Force 0.012677 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.110590 0.001800 NO RMS Displacement 0.025172 0.001200 NO Predicted change in Energy=-8.965373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188845 0.529940 -0.243782 2 1 0 0.061193 1.584765 -0.411588 3 6 0 -0.854406 -0.169938 0.346982 4 1 0 -1.842392 0.255775 0.342168 5 1 0 -0.842587 -1.243359 0.317029 6 6 0 1.481036 0.014261 -0.223301 7 1 0 1.616447 -1.047729 -0.316675 8 1 0 2.282320 0.592936 -0.647737 9 6 0 0.884390 -0.532487 2.343502 10 1 0 0.981350 -1.585258 2.541830 11 6 0 -0.388305 0.015901 2.310994 12 1 0 -1.206967 -0.511828 2.766593 13 1 0 -0.489269 1.084176 2.348012 14 6 0 1.952435 0.127785 1.746547 15 1 0 1.992779 1.200460 1.790652 16 1 0 2.920915 -0.341364 1.750412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075690 0.000000 3 C 1.388238 2.119607 0.000000 4 H 2.131767 2.440902 1.075813 0.000000 5 H 2.126724 3.057121 1.073904 1.802122 0.000000 6 C 1.391440 2.125533 2.411108 3.379832 2.696812 7 H 2.128944 3.059060 2.704824 3.754566 2.546900 8 H 2.133023 2.443951 3.377942 4.255213 3.750706 9 C 2.882113 3.570845 2.672255 3.473044 2.755791 10 H 3.586331 4.429268 3.192255 4.025101 2.897133 11 C 2.669124 3.174246 2.027099 2.459306 2.401667 12 H 3.477921 4.013075 2.468949 2.621224 2.582301 13 H 2.735766 2.858145 2.389614 2.557460 3.109204 14 C 2.689497 3.218250 3.150520 4.048380 3.425742 15 H 2.800482 2.954416 3.473995 4.207027 4.022825 16 H 3.492877 4.069671 4.031383 5.002881 4.127000 6 7 8 9 10 6 C 0.000000 7 H 1.074653 0.000000 8 H 1.075670 1.801325 0.000000 9 C 2.691357 2.806764 3.488309 0.000000 10 H 3.233280 2.977136 4.075585 1.075668 0.000000 11 C 3.149142 3.472029 4.027319 1.386196 2.119658 12 H 4.054825 4.214903 5.005325 2.133825 2.447755 13 H 3.411521 4.009940 4.110662 2.121453 3.053877 14 C 2.028647 2.398251 2.461258 1.390336 2.123676 15 H 2.392688 3.104321 2.529557 2.130089 3.057366 16 H 2.468859 2.544295 2.651762 2.129722 2.436294 11 12 13 14 15 11 C 0.000000 12 H 1.075303 0.000000 13 H 1.073674 1.799314 0.000000 14 C 2.410432 3.381039 2.690421 0.000000 15 H 2.709889 3.758028 2.546515 1.074340 0.000000 16 H 3.375326 4.254538 3.744148 1.076136 1.800077 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 -1.413064 0.004096 0.281723 2 1 0 -1.795311 -0.012261 1.287073 3 6 0 -0.987331 -1.193611 -0.276357 4 1 0 -1.317356 -2.121806 0.155975 5 1 0 -0.818897 -1.242244 -1.335854 6 6 0 -0.975363 1.217203 -0.240669 7 1 0 -0.838206 1.304371 -1.302962 8 1 0 -1.281916 2.132546 0.233924 9 6 0 1.413925 -0.021045 -0.278705 10 1 0 1.817102 -0.041711 -1.275743 11 6 0 0.963783 -1.210296 0.273195 12 1 0 1.286390 -2.146866 -0.145181 13 1 0 0.780572 -1.249979 1.330377 14 6 0 0.995699 1.199681 0.238933 15 1 0 0.853977 1.295291 1.299583 16 1 0 1.327762 2.106503 -0.235910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932861 4.0171057 2.4677952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6245699268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619165735 A.U. after 14 cycles Convg = 0.2883D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001486476 -0.001480087 0.000043827 2 1 0.000251492 0.000017540 -0.000308755 3 6 -0.000240535 0.000648679 -0.000072179 4 1 0.000045627 0.000205318 0.000039447 5 1 -0.000175389 -0.000093950 -0.000176579 6 6 -0.000909278 0.000041503 0.001401914 7 1 -0.000168765 0.000263894 0.000228418 8 1 -0.000063692 0.000150684 -0.000312506 9 6 0.001851977 -0.000250649 0.000523009 10 1 0.000031186 -0.000134120 -0.000341652 11 6 -0.000982471 0.001533549 -0.000133153 12 1 0.000020634 -0.001095974 -0.000412096 13 1 -0.000293926 0.000359004 0.000709774 14 6 -0.000261686 -0.000077179 -0.001052266 15 1 -0.000523676 -0.000079176 0.000024546 16 1 -0.000067974 -0.000009038 -0.000161748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851977 RMS 0.000629994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001266332 RMS 0.000241670 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 13 14 15 16 17 18 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 --- -0.06839 0.00102 0.00863 0.01211 0.01248 Eigenvalues --- 0.01463 0.01651 0.01661 0.01883 0.02055 Eigenvalues --- 0.02099 0.02418 0.02497 0.03171 0.03847 Eigenvalues --- 0.04173 0.05035 0.05297 0.06496 0.06776 Eigenvalues --- 0.07443 0.07817 0.08023 0.08275 0.08959 Eigenvalues --- 0.09881 0.10701 0.12817 0.24042 0.27421 Eigenvalues --- 0.30067 0.30936 0.31101 0.35152 0.39021 Eigenvalues --- 0.39180 0.39812 0.39902 0.40371 0.40490 Eigenvalues --- 0.43433 0.51389 Eigenvectors required to have negative eigenvalues: R12 R8 R15 D18 R18 1 0.45893 -0.31238 0.26660 0.23043 -0.19415 R3 D14 D58 R17 A12 1 -0.17771 0.16377 0.15641 0.14613 0.14206 RFO step: Lambda0=5.251701409D-07 Lambda=-6.89590330D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04762360 RMS(Int)= 0.00163992 Iteration 2 RMS(Cart)= 0.00174559 RMS(Int)= 0.00072257 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00072257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03276 0.00004 0.00000 0.00124 0.00124 2.03400 R2 2.62339 -0.00014 0.00000 0.00221 0.00274 2.62613 R3 2.62944 -0.00127 0.00000 -0.01712 -0.01745 2.61199 R4 5.04391 -0.00005 0.00000 0.01608 0.01510 5.05901 R5 5.16985 0.00050 0.00000 0.13121 0.13054 5.30039 R6 2.03299 0.00004 0.00000 0.00058 0.00058 2.03357 R7 2.02938 0.00010 0.00000 0.00166 0.00166 2.03104 R8 4.66564 0.00010 0.00000 -0.03832 -0.03708 4.62856 R9 2.03080 -0.00022 0.00000 -0.00344 -0.00305 2.02775 R10 2.03272 0.00017 0.00000 0.00189 0.00218 2.03490 R11 5.08593 -0.00027 0.00000 -0.06111 -0.06178 5.02415 R12 3.83359 -0.00073 0.00000 -0.04536 -0.04603 3.78756 R13 5.30402 -0.00037 0.00000 -0.13157 -0.13125 5.17277 R14 6.59195 0.00008 0.00000 -0.02924 -0.03029 6.56166 R15 4.65110 -0.00011 0.00000 -0.01808 -0.01662 4.63449 R16 2.03272 0.00007 0.00000 0.00033 0.00033 2.03305 R17 2.61953 0.00121 0.00000 0.02079 0.02111 2.64064 R18 2.62735 -0.00040 0.00000 -0.00416 -0.00289 2.62446 R19 2.03203 0.00029 0.00000 0.00428 0.00377 2.03580 R20 2.02895 0.00016 0.00000 0.00394 0.00490 2.03385 R21 2.03021 -0.00010 0.00000 -0.00073 -0.00073 2.02947 R22 2.03360 -0.00006 0.00000 -0.00091 -0.00091 2.03270 A1 2.06187 -0.00007 0.00000 -0.00051 0.00023 2.06210 A2 2.06681 -0.00038 0.00000 -0.01302 -0.01298 2.05383 A3 1.88863 0.00001 0.00000 0.02348 0.02320 1.91182 A4 1.49042 -0.00001 0.00000 0.02811 0.02891 1.51933 A5 2.09993 0.00050 0.00000 0.00973 0.00856 2.10849 A6 0.84074 0.00004 0.00000 -0.01357 -0.01417 0.82658 A7 1.06181 -0.00004 0.00000 -0.04183 -0.04252 1.01929 A8 1.68640 0.00031 0.00000 -0.01058 -0.01032 1.67608 A9 1.86641 0.00026 0.00000 0.00642 0.00588 1.87229 A10 2.08144 -0.00005 0.00000 -0.00767 -0.00755 2.07389 A11 2.07577 -0.00003 0.00000 -0.00316 -0.00321 2.07255 A12 2.20703 0.00005 0.00000 0.02391 0.02122 2.22825 A13 1.98834 0.00004 0.00000 -0.00087 -0.00096 1.98738 A14 1.49877 0.00010 0.00000 0.03500 0.03592 1.53470 A15 1.46107 -0.00006 0.00000 -0.03964 -0.03874 1.42233 A16 2.07371 0.00018 0.00000 0.00162 0.00206 2.07577 A17 2.07899 -0.00041 0.00000 -0.00798 -0.00798 2.07101 A18 1.45398 0.00018 0.00000 0.01713 0.01623 1.47021 A19 1.78171 -0.00003 0.00000 -0.01368 -0.01606 1.76565 A20 1.98612 0.00010 0.00000 0.00427 0.00425 1.99037 A21 1.68141 0.00002 0.00000 0.00559 0.00606 1.68747 A22 1.93337 -0.00008 0.00000 -0.04470 -0.04475 1.88862 A23 1.67177 -0.00020 0.00000 0.01157 0.01150 1.68328 A24 0.53940 0.00000 0.00000 0.00140 0.00135 0.54075 A25 1.54237 -0.00007 0.00000 -0.05230 -0.05203 1.49034 A26 1.86488 -0.00011 0.00000 -0.00216 -0.00290 1.86197 A27 1.02381 -0.00016 0.00000 0.03094 0.03085 1.05466 A28 2.02388 -0.00003 0.00000 -0.05819 -0.05828 1.96560 A29 1.79281 -0.00029 0.00000 0.02385 0.02342 1.81622 A30 2.06493 0.00026 0.00000 0.00112 0.00084 2.06577 A31 2.06543 0.00015 0.00000 0.00003 -0.00001 2.06542 A32 2.10290 -0.00052 0.00000 -0.00998 -0.01029 2.09261 A33 1.47074 -0.00029 0.00000 -0.01675 -0.01764 1.45310 A34 2.29787 -0.00012 0.00000 -0.01528 -0.01633 2.28153 A35 2.08852 0.00024 0.00000 -0.01563 -0.01549 2.07303 A36 2.07048 -0.00001 0.00000 0.00515 0.00532 2.07580 A37 1.98461 -0.00015 0.00000 -0.00016 -0.00041 1.98420 A38 0.93738 0.00003 0.00000 0.00698 0.00510 0.94248 A39 1.67545 -0.00003 0.00000 0.01537 0.01563 1.69108 A40 1.76014 -0.00023 0.00000 -0.02043 -0.02053 1.73961 A41 1.41639 -0.00002 0.00000 0.04497 0.04587 1.46226 A42 1.53605 -0.00018 0.00000 -0.04928 -0.04860 1.48745 A43 2.07760 -0.00012 0.00000 -0.01280 -0.01270 2.06490 A44 2.07460 -0.00016 0.00000 0.01331 0.01353 2.08813 A45 1.98377 0.00024 0.00000 0.00802 0.00791 1.99168 D1 0.32849 -0.00008 0.00000 -0.01629 -0.01598 0.31250 D2 2.89799 -0.00014 0.00000 -0.03870 -0.03790 2.86009 D3 -1.55885 -0.00022 0.00000 -0.08115 -0.08149 -1.64034 D4 3.11583 -0.00002 0.00000 -0.03085 -0.03161 3.08423 D5 -0.59785 -0.00008 0.00000 -0.05327 -0.05352 -0.65137 D6 1.22849 -0.00016 0.00000 -0.09571 -0.09711 1.13138 D7 1.89625 0.00002 0.00000 0.01082 0.00998 1.90623 D8 -1.81743 -0.00004 0.00000 -0.01160 -0.01193 -1.82937 D9 0.00891 -0.00012 0.00000 -0.05404 -0.05552 -0.04661 D10 1.48484 -0.00007 0.00000 -0.01081 -0.01050 1.47434 D11 -2.22884 -0.00012 0.00000 -0.03323 -0.03242 -2.26126 D12 -0.40250 -0.00020 0.00000 -0.07567 -0.07601 -0.47851 D13 -2.86386 0.00014 0.00000 -0.04718 -0.04764 -2.91150 D14 -0.30764 -0.00007 0.00000 -0.04961 -0.04930 -0.35694 D15 2.01725 0.00011 0.00000 -0.01241 -0.01284 2.00441 D16 1.59934 0.00007 0.00000 -0.04595 -0.04563 1.55371 D17 0.63296 0.00002 0.00000 -0.03509 -0.03470 0.59826 D18 -3.09400 -0.00019 0.00000 -0.03751 -0.03636 -3.13036 D19 -0.76911 -0.00001 0.00000 -0.00031 0.00010 -0.76901 D20 -1.18702 -0.00005 0.00000 -0.03385 -0.03269 -1.21971 D21 1.41447 0.00008 0.00000 -0.06351 -0.06383 1.35064 D22 -2.31249 -0.00013 0.00000 -0.06593 -0.06549 -2.37798 D23 0.01240 0.00005 0.00000 -0.02873 -0.02903 -0.01663 D24 -0.40551 0.00001 0.00000 -0.06227 -0.06182 -0.46733 D25 1.77910 0.00014 0.00000 -0.07972 -0.08066 1.69844 D26 -1.94786 -0.00007 0.00000 -0.08214 -0.08232 -2.03018 D27 0.37703 0.00010 0.00000 -0.04495 -0.04586 0.33117 D28 -0.04088 0.00006 0.00000 -0.07848 -0.07865 -0.11953 D29 -2.16834 0.00020 0.00000 0.06724 0.06699 -2.10134 D30 1.92970 0.00020 0.00000 0.11437 0.11350 2.04320 D31 2.16311 0.00030 0.00000 0.08741 0.08639 2.24950 D32 -0.02204 0.00030 0.00000 0.13453 0.13290 0.11086 D33 -0.02403 -0.00008 0.00000 0.05609 0.05574 0.03170 D34 -2.20918 -0.00008 0.00000 0.10322 0.10225 -2.10693 D35 -0.02046 0.00028 0.00000 0.12437 0.12593 0.10547 D36 -2.18072 0.00024 0.00000 0.09526 0.09468 -2.08604 D37 2.10155 0.00021 0.00000 0.09639 0.09706 2.19861 D38 2.12726 0.00008 0.00000 0.04606 0.04633 2.17359 D39 -0.02384 -0.00008 0.00000 0.05531 0.05573 0.03189 D40 -1.19554 0.00043 0.00000 0.09726 0.09701 -1.09853 D41 3.07122 0.00023 0.00000 0.08914 0.08918 -3.12278 D42 2.97033 0.00024 0.00000 0.09734 0.09712 3.06745 D43 0.95391 0.00004 0.00000 0.08921 0.08928 1.04320 D44 3.02235 0.00000 0.00000 0.13120 0.13137 -3.12946 D45 0.01240 0.00004 0.00000 -0.02885 -0.02890 -0.01649 D46 2.37497 -0.00020 0.00000 -0.06630 -0.06668 2.30829 D47 -1.34360 -0.00010 0.00000 -0.08629 -0.08619 -1.42979 D48 -0.33527 0.00012 0.00000 -0.04660 -0.04638 -0.38165 D49 2.02729 -0.00013 0.00000 -0.08405 -0.08416 1.94313 D50 -1.69128 -0.00002 0.00000 -0.10404 -0.10367 -1.79495 D51 0.21821 0.00006 0.00000 -0.03998 -0.04048 0.17774 D52 2.58078 -0.00018 0.00000 -0.07743 -0.07826 2.50252 D53 -1.13779 -0.00007 0.00000 -0.09742 -0.09777 -1.23556 D54 -2.03585 0.00016 0.00000 0.01681 0.01693 -2.01892 D55 0.32671 -0.00008 0.00000 -0.02064 -0.02085 0.30586 D56 2.89133 0.00003 0.00000 -0.04062 -0.04037 2.85096 D57 0.76615 -0.00015 0.00000 -0.01218 -0.01263 0.75351 D58 3.12871 -0.00039 0.00000 -0.04963 -0.05041 3.07830 D59 -0.58986 -0.00028 0.00000 -0.06961 -0.06993 -0.65979 D60 2.24276 0.00011 0.00000 -0.00630 -0.00738 2.23538 D61 -1.49015 0.00013 0.00000 0.01186 0.01127 -1.47887 D62 -2.84463 -0.00025 0.00000 -0.05571 -0.05598 -2.90060 D63 -0.29434 -0.00023 0.00000 -0.03755 -0.03733 -0.33167 D64 0.63666 0.00004 0.00000 -0.02692 -0.02659 0.61007 D65 -3.09625 0.00006 0.00000 -0.00875 -0.00793 -3.10418 D66 0.01145 -0.00016 0.00000 -0.07001 -0.06856 -0.05711 D67 -1.91994 0.00014 0.00000 -0.00992 -0.00846 -1.92840 D68 1.77195 0.00000 0.00000 0.00714 0.00794 1.77989 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.181564 0.001800 NO RMS Displacement 0.047564 0.001200 NO Predicted change in Energy=-4.785636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216302 0.520017 -0.240610 2 1 0 0.135884 1.579188 -0.414429 3 6 0 -0.858564 -0.130356 0.353456 4 1 0 -1.820596 0.351854 0.354437 5 1 0 -0.909516 -1.202435 0.296831 6 6 0 1.483673 -0.030507 -0.206204 7 1 0 1.587459 -1.097638 -0.249500 8 1 0 2.293436 0.508097 -0.668516 9 6 0 0.906129 -0.530654 2.340324 10 1 0 1.035526 -1.584520 2.513695 11 6 0 -0.393277 -0.017557 2.310148 12 1 0 -1.192144 -0.603426 2.733399 13 1 0 -0.536187 1.044497 2.410018 14 6 0 1.941246 0.169849 1.734843 15 1 0 1.914935 1.243101 1.763327 16 1 0 2.933477 -0.245474 1.730418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076347 0.000000 3 C 1.389689 2.121583 0.000000 4 H 2.128688 2.434198 1.076120 0.000000 5 H 2.126769 3.055516 1.074781 1.802554 0.000000 6 C 1.382204 2.109741 2.410241 3.373234 2.711791 7 H 2.120603 3.049536 2.698558 3.752413 2.558191 8 H 2.120786 2.422153 3.374486 4.242182 3.757221 9 C 2.870713 3.554346 2.687383 3.486775 2.814910 10 H 3.561797 4.403670 3.220063 4.070549 2.973829 11 C 2.677114 3.202019 2.014414 2.449185 2.392464 12 H 3.477150 4.054169 2.449327 2.639502 2.524986 13 H 2.804843 2.952130 2.390325 2.520887 3.107029 14 C 2.645839 3.140850 3.136445 4.011247 3.475324 15 H 2.724696 2.832066 3.400944 4.090658 4.013574 16 H 3.442959 3.969419 4.035945 4.985111 4.211833 6 7 8 9 10 6 C 0.000000 7 H 1.073041 0.000000 8 H 1.076821 1.803431 0.000000 9 C 2.658666 2.737311 3.472282 0.000000 10 H 3.164434 2.859534 4.010966 1.075841 0.000000 11 C 3.139289 3.411992 4.045637 1.397368 2.130324 12 H 4.016154 4.107082 4.995776 2.136014 2.444039 13 H 3.475641 4.021399 4.215669 2.136875 3.064761 14 C 2.004290 2.381031 2.452465 1.388804 2.122439 15 H 2.384767 3.104476 2.568531 2.120571 3.054808 16 H 2.428713 2.541264 2.594688 2.136224 2.451282 11 12 13 14 15 11 C 0.000000 12 H 1.077299 0.000000 13 H 1.076269 1.802916 0.000000 14 C 2.411658 3.378342 2.712663 0.000000 15 H 2.686282 3.742277 2.542765 1.073952 0.000000 16 H 3.384572 4.260851 3.763569 1.075656 1.803986 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 1.402748 0.035180 0.275029 2 1 0 1.778737 0.022255 1.283488 3 6 0 0.938863 1.241235 -0.236320 4 1 0 1.226711 2.156442 0.251095 5 1 0 0.809453 1.336535 -1.299017 6 6 0 1.004608 -1.167763 -0.277149 7 1 0 0.830909 -1.221317 -1.334683 8 1 0 1.377093 -2.081940 0.153059 9 6 0 -1.412188 -0.059794 -0.280048 10 1 0 -1.797033 -0.095131 -1.284080 11 6 0 -1.018199 1.177320 0.236633 12 1 0 -1.364004 2.075429 -0.247507 13 1 0 -0.891593 1.280876 1.300401 14 6 0 -0.919922 -1.231963 0.278942 15 1 0 -0.747091 -1.257492 1.338589 16 1 0 -1.198647 -2.180951 -0.143871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5933936 4.0659563 2.4862992 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1392819354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.618933621 A.U. after 14 cycles Convg = 0.4640D-08 -V/T = 2.0016 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 -0.005718377 0.003722525 -0.000807181 2 1 -0.000821683 -0.000267681 -0.000778964 3 6 0.000199218 -0.000356461 0.000974122 4 1 -0.000098191 -0.000371542 -0.000386771 5 1 0.000078827 0.000226875 0.000457546 6 6 0.003929988 -0.000880158 -0.002320293 7 1 0.000443737 -0.000828308 -0.000942390 8 1 0.000445690 -0.000557240 0.001313028 9 6 -0.005388485 0.002220247 -0.000460504 10 1 -0.000270689 0.000177862 0.000190763 11 6 0.003878350 -0.002341497 0.000351807 12 1 0.000799751 0.000699786 0.000278064 13 1 0.000682094 -0.001333212 -0.000514774 14 6 0.000500671 -0.000253353 0.001225689 15 1 0.001285495 0.000251260 0.000090523 16 1 0.000053606 -0.000109103 0.001329334 ------------------------------------------------------------------- Cartesian Forces: Max 0.005718377 RMS 0.001706931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005430848 RMS 0.000819035 Search for a saddle point. Step number 25 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 14 15 17 18 19 20 21 22 24 25 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 0 Eigenvalues --- -0.06816 0.00235 0.00810 0.01199 0.01244 Eigenvalues --- 0.01359 0.01637 0.01661 0.01883 0.02031 Eigenvalues --- 0.02142 0.02420 0.02587 0.03249 0.03961 Eigenvalues --- 0.04176 0.05040 0.05314 0.06501 0.06887 Eigenvalues --- 0.07591 0.07819 0.08019 0.08281 0.08931 Eigenvalues --- 0.09874 0.10674 0.13070 0.24537 0.27391 Eigenvalues --- 0.30116 0.31075 0.31197 0.35363 0.39020 Eigenvalues --- 0.39194 0.39812 0.39904 0.40371 0.40492 Eigenvalues --- 0.43508 0.51477 Eigenvectors required to have negative eigenvalues: R12 R8 R15 D18 R18 1 0.46262 -0.31069 0.26030 0.22801 -0.19246 R3 D14 D58 D26 R17 1 -0.17246 0.16446 0.16144 0.14209 0.14130 RFO step: Lambda0=1.061011116D-06 Lambda=-7.94997435D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02097024 RMS(Int)= 0.00027594 Iteration 2 RMS(Cart)= 0.00031545 RMS(Int)= 0.00008601 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03400 -0.00008 0.00000 -0.00106 -0.00106 2.03294 R2 2.62613 0.00029 0.00000 0.00098 0.00103 2.62716 R3 2.61199 0.00543 0.00000 0.01926 0.01926 2.63125 R4 5.05901 0.00030 0.00000 0.01085 0.01077 5.06978 R5 5.30039 -0.00091 0.00000 -0.01892 -0.01889 5.28149 R6 2.03357 -0.00008 0.00000 -0.00002 -0.00002 2.03356 R7 2.03104 -0.00025 0.00000 -0.00088 -0.00088 2.03017 R8 4.62856 -0.00028 0.00000 0.00402 0.00412 4.63268 R9 2.02775 0.00053 0.00000 0.00215 0.00222 2.02997 R10 2.03490 -0.00025 0.00000 -0.00092 -0.00085 2.03405 R11 5.02415 0.00060 0.00000 0.02972 0.02955 5.05370 R12 3.78756 0.00187 0.00000 0.03065 0.03057 3.81813 R13 5.17277 0.00093 0.00000 0.05921 0.05927 5.23203 R14 6.56166 -0.00040 0.00000 0.01823 0.01803 6.57969 R15 4.63449 0.00019 0.00000 0.01869 0.01889 4.65337 R16 2.03305 -0.00018 0.00000 0.00041 0.00041 2.03346 R17 2.64064 -0.00451 0.00000 -0.01894 -0.01895 2.62169 R18 2.62446 0.00061 0.00000 0.00070 0.00088 2.62534 R19 2.03580 -0.00064 0.00000 -0.00230 -0.00234 2.03346 R20 2.03385 -0.00065 0.00000 -0.00450 -0.00437 2.02948 R21 2.02947 0.00022 0.00000 0.00034 0.00034 2.02982 R22 2.03270 0.00009 0.00000 0.00039 0.00039 2.03308 A1 2.06210 0.00032 0.00000 0.00283 0.00280 2.06490 A2 2.05383 0.00126 0.00000 0.00988 0.00987 2.06369 A3 1.91182 0.00038 0.00000 0.00790 0.00788 1.91970 A4 1.51933 0.00046 0.00000 0.00791 0.00804 1.52738 A5 2.10849 -0.00172 0.00000 -0.00899 -0.00901 2.09948 A6 0.82658 0.00002 0.00000 -0.00066 -0.00072 0.82586 A7 1.01929 0.00012 0.00000 0.00741 0.00732 1.02661 A8 1.67608 -0.00152 0.00000 -0.00332 -0.00334 1.67274 A9 1.87229 -0.00133 0.00000 -0.00870 -0.00877 1.86352 A10 2.07389 -0.00003 0.00000 0.00062 0.00063 2.07452 A11 2.07255 0.00025 0.00000 0.00166 0.00168 2.07424 A12 2.22825 -0.00016 0.00000 0.00227 0.00209 2.23034 A13 1.98738 -0.00018 0.00000 -0.00243 -0.00244 1.98494 A14 1.53470 0.00017 0.00000 -0.00472 -0.00465 1.53005 A15 1.42233 -0.00016 0.00000 0.00174 0.00182 1.42415 A16 2.07577 -0.00064 0.00000 -0.00373 -0.00366 2.07210 A17 2.07101 0.00141 0.00000 0.00761 0.00760 2.07861 A18 1.47021 -0.00046 0.00000 -0.00356 -0.00363 1.46658 A19 1.76565 0.00017 0.00000 0.01256 0.01216 1.77780 A20 1.99037 -0.00040 0.00000 -0.00686 -0.00686 1.98350 A21 1.68747 -0.00008 0.00000 -0.00321 -0.00312 1.68435 A22 1.88862 -0.00005 0.00000 0.01461 0.01463 1.90325 A23 1.68328 0.00076 0.00000 -0.00172 -0.00175 1.68152 A24 0.54075 0.00003 0.00000 -0.00196 -0.00195 0.53880 A25 1.49034 -0.00008 0.00000 0.01767 0.01773 1.50807 A26 1.86197 0.00045 0.00000 0.00200 0.00194 1.86391 A27 1.05466 0.00039 0.00000 -0.01063 -0.01064 1.04402 A28 1.96560 -0.00017 0.00000 0.01871 0.01874 1.98435 A29 1.81622 0.00108 0.00000 -0.00441 -0.00448 1.81174 A30 2.06577 -0.00090 0.00000 -0.00539 -0.00538 2.06039 A31 2.06542 -0.00052 0.00000 -0.00454 -0.00455 2.06087 A32 2.09261 0.00167 0.00000 0.01356 0.01345 2.10607 A33 1.45310 0.00121 0.00000 0.00927 0.00918 1.46227 A34 2.28153 -0.00002 0.00000 -0.00060 -0.00063 2.28090 A35 2.07303 -0.00110 0.00000 -0.00256 -0.00253 2.07050 A36 2.07580 0.00032 0.00000 0.00245 0.00246 2.07826 A37 1.98420 0.00047 0.00000 0.00355 0.00354 1.98774 A38 0.94248 0.00019 0.00000 0.00169 0.00154 0.94402 A39 1.69108 0.00016 0.00000 -0.00430 -0.00421 1.68686 A40 1.73961 0.00088 0.00000 0.02453 0.02460 1.76420 A41 1.46226 0.00016 0.00000 -0.01652 -0.01631 1.44595 A42 1.48745 0.00072 0.00000 0.03726 0.03741 1.52486 A43 2.06490 0.00016 0.00000 0.00810 0.00809 2.07299 A44 2.08813 0.00015 0.00000 -0.01738 -0.01740 2.07073 A45 1.99168 -0.00046 0.00000 -0.00236 -0.00248 1.98920 D1 0.31250 -0.00002 0.00000 0.00123 0.00123 0.31374 D2 2.86009 0.00000 0.00000 0.00016 0.00019 2.86028 D3 -1.64034 -0.00011 0.00000 0.00585 0.00591 -1.63443 D4 3.08423 -0.00018 0.00000 0.01465 0.01455 3.09877 D5 -0.65137 -0.00015 0.00000 0.01357 0.01350 -0.63787 D6 1.13138 -0.00027 0.00000 0.01927 0.01922 1.15060 D7 1.90623 0.00025 0.00000 0.00980 0.00977 1.91601 D8 -1.82937 0.00028 0.00000 0.00873 0.00873 -1.82064 D9 -0.04661 0.00016 0.00000 0.01442 0.01445 -0.03216 D10 1.47434 0.00046 0.00000 0.01644 0.01651 1.49084 D11 -2.26126 0.00049 0.00000 0.01536 0.01546 -2.24580 D12 -0.47851 0.00037 0.00000 0.02106 0.02118 -0.45733 D13 -2.91150 -0.00010 0.00000 0.03907 0.03901 -2.87250 D14 -0.35694 0.00044 0.00000 0.03141 0.03144 -0.32550 D15 2.00441 -0.00011 0.00000 0.02173 0.02164 2.02605 D16 1.55371 0.00011 0.00000 0.03639 0.03648 1.59019 D17 0.59826 0.00025 0.00000 0.02714 0.02715 0.62541 D18 -3.13036 0.00078 0.00000 0.01948 0.01958 -3.11078 D19 -0.76901 0.00024 0.00000 0.00980 0.00978 -0.75923 D20 -1.21971 0.00046 0.00000 0.02446 0.02462 -1.19509 D21 1.35064 -0.00005 0.00000 0.02811 0.02804 1.37868 D22 -2.37798 0.00048 0.00000 0.02045 0.02048 -2.35750 D23 -0.01663 -0.00007 0.00000 0.01078 0.01068 -0.00595 D24 -0.46733 0.00016 0.00000 0.02543 0.02552 -0.44182 D25 1.69844 -0.00036 0.00000 0.03092 0.03081 1.72925 D26 -2.03018 0.00017 0.00000 0.02326 0.02324 -2.00694 D27 0.33117 -0.00037 0.00000 0.01359 0.01344 0.34461 D28 -0.11953 -0.00015 0.00000 0.02824 0.02828 -0.09125 D29 -2.10134 -0.00062 0.00000 -0.03236 -0.03240 -2.13375 D30 2.04320 -0.00024 0.00000 -0.03734 -0.03735 2.00586 D31 2.24950 -0.00073 0.00000 -0.02947 -0.02949 2.22001 D32 0.11086 -0.00034 0.00000 -0.03446 -0.03444 0.07643 D33 0.03170 0.00018 0.00000 -0.02018 -0.02022 0.01148 D34 -2.10693 0.00056 0.00000 -0.02517 -0.02516 -2.13210 D35 0.10547 -0.00034 0.00000 -0.03259 -0.03264 0.07283 D36 -2.08604 -0.00038 0.00000 -0.03023 -0.03026 -2.11630 D37 2.19861 -0.00018 0.00000 -0.02843 -0.02841 2.17020 D38 2.17359 -0.00048 0.00000 -0.02209 -0.02206 2.15153 D39 0.03189 0.00019 0.00000 -0.02037 -0.02036 0.01153 D40 -1.09853 -0.00125 0.00000 -0.04695 -0.04699 -1.14552 D41 -3.12278 -0.00100 0.00000 -0.04877 -0.04876 3.11164 D42 3.06745 -0.00059 0.00000 -0.04529 -0.04532 3.02213 D43 1.04320 -0.00034 0.00000 -0.04711 -0.04708 0.99611 D44 -3.12946 0.00010 0.00000 -0.04931 -0.04927 3.10446 D45 -0.01649 -0.00013 0.00000 0.01047 0.01051 -0.00598 D46 2.30829 0.00024 0.00000 0.01480 0.01477 2.32306 D47 -1.42979 -0.00017 0.00000 0.02215 0.02220 -1.40760 D48 -0.38165 -0.00038 0.00000 0.01636 0.01643 -0.36522 D49 1.94313 -0.00001 0.00000 0.02069 0.02069 1.96382 D50 -1.79495 -0.00042 0.00000 0.02805 0.02812 -1.76683 D51 0.17774 -0.00017 0.00000 0.01357 0.01361 0.19134 D52 2.50252 0.00020 0.00000 0.01791 0.01786 2.52039 D53 -1.23556 -0.00021 0.00000 0.02526 0.02530 -1.21027 D54 -2.01892 -0.00022 0.00000 -0.00388 -0.00383 -2.02275 D55 0.30586 0.00014 0.00000 0.00045 0.00043 0.30629 D56 2.85096 -0.00026 0.00000 0.00780 0.00786 2.85882 D57 0.75351 0.00040 0.00000 0.00593 0.00584 0.75936 D58 3.07830 0.00076 0.00000 0.01026 0.01010 3.08840 D59 -0.65979 0.00036 0.00000 0.01761 0.01753 -0.64225 D60 2.23538 -0.00013 0.00000 0.00516 0.00493 2.24031 D61 -1.47887 -0.00057 0.00000 -0.01737 -0.01743 -1.49630 D62 -2.90060 0.00052 0.00000 0.02532 0.02522 -2.87538 D63 -0.33167 0.00008 0.00000 0.00278 0.00286 -0.32881 D64 0.61007 -0.00002 0.00000 0.01569 0.01572 0.62579 D65 -3.10418 -0.00046 0.00000 -0.00684 -0.00664 -3.11082 D66 -0.05711 0.00017 0.00000 0.01783 0.01780 -0.03931 D67 -1.92840 -0.00053 0.00000 0.00657 0.00667 -1.92173 D68 1.77989 -0.00013 0.00000 -0.00019 -0.00017 1.77972 Item Value Threshold Converged? Maximum Force 0.005431 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.090605 0.001800 NO RMS Displacement 0.020941 0.001200 NO Predicted change in Energy=-4.171366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199578 0.528635 -0.250380 2 1 0 0.094733 1.582377 -0.439993 3 6 0 -0.858371 -0.141006 0.353830 4 1 0 -1.832948 0.315265 0.348216 5 1 0 -0.883259 -1.214270 0.313311 6 6 0 1.483060 -0.010136 -0.216136 7 1 0 1.597222 -1.076373 -0.279705 8 1 0 2.293089 0.538319 -0.665164 9 6 0 0.896597 -0.525675 2.341632 10 1 0 1.011606 -1.580146 2.522654 11 6 0 -0.389072 -0.005199 2.312039 12 1 0 -1.188914 -0.582092 2.742569 13 1 0 -0.524261 1.056826 2.396926 14 6 0 1.950093 0.153727 1.742770 15 1 0 1.960153 1.227206 1.778877 16 1 0 2.928477 -0.293420 1.760194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075787 0.000000 3 C 1.390232 2.123349 0.000000 4 H 2.129556 2.437787 1.076111 0.000000 5 H 2.127911 3.056988 1.074318 1.800724 0.000000 6 C 1.392398 2.124538 2.413355 3.379391 2.707345 7 H 2.128455 3.058124 2.703001 3.754599 2.554108 8 H 2.134228 2.444081 3.381055 4.254513 3.757415 9 C 2.883735 3.581104 2.679410 3.483002 2.784984 10 H 3.577159 4.429390 3.204955 4.051204 2.933526 11 C 2.682812 3.213744 2.018234 2.458470 2.387674 12 H 3.481288 4.057263 2.451508 2.636845 2.528709 13 H 2.794845 2.950843 2.391793 2.541611 3.102936 14 C 2.679086 3.201227 3.146981 4.035130 3.455814 15 H 2.775879 2.920500 3.441924 4.155243 4.024138 16 H 3.487846 4.048400 4.042438 5.003533 4.179804 6 7 8 9 10 6 C 0.000000 7 H 1.074214 0.000000 8 H 1.076373 1.800011 0.000000 9 C 2.674303 2.768673 3.481824 0.000000 10 H 3.191891 2.906880 4.036370 1.076060 0.000000 11 C 3.145882 3.436556 4.043902 1.387341 2.118187 12 H 4.027469 4.140170 4.999231 2.124450 2.426265 13 H 3.463501 4.026858 4.193175 2.127488 3.054230 14 C 2.020466 2.393339 2.462459 1.389272 2.120211 15 H 2.395561 3.110620 2.561006 2.126133 3.055189 16 H 2.464824 2.558602 2.641566 2.126158 2.431338 11 12 13 14 15 11 C 0.000000 12 H 1.076061 0.000000 13 H 1.073955 1.802022 0.000000 14 C 2.412679 3.375558 2.714026 0.000000 15 H 2.705909 3.757511 2.565800 1.074134 0.000000 16 H 3.375461 4.242793 3.761648 1.075862 1.802860 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 1.416865 -0.013584 0.277548 2 1 0 1.813824 -0.023412 1.277370 3 6 0 0.987370 1.199097 -0.249410 4 1 0 1.320119 2.112751 0.211600 5 1 0 0.838331 1.279494 -1.310297 6 6 0 0.964333 -1.214107 -0.263497 7 1 0 0.803523 -1.274341 -1.323897 8 1 0 1.286711 -2.141495 0.177640 9 6 0 -1.413474 0.009742 -0.274324 10 1 0 -1.804951 0.007682 -1.276645 11 6 0 -0.968119 1.214647 0.249678 12 1 0 -1.280604 2.129413 -0.223042 13 1 0 -0.823055 1.300694 1.310306 14 6 0 -0.986182 -1.197925 0.263298 15 1 0 -0.829180 -1.265063 1.323772 16 1 0 -1.329471 -2.112942 -0.186564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911668 4.0281014 2.4686655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6833897298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619264615 A.U. after 13 cycles Convg = 0.4248D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001971658 -0.001493077 0.001336826 2 1 0.000031315 -0.000036210 0.000084203 3 6 0.000302421 0.000198568 -0.001245612 4 1 -0.000012707 -0.000034128 0.000258319 5 1 0.000177026 0.000028742 0.000100666 6 6 -0.001574998 0.000774826 -0.000215065 7 1 -0.000029398 -0.000077035 0.000082114 8 1 -0.000259174 0.000272579 0.000459609 9 6 0.000795758 -0.001095994 -0.000762289 10 1 0.000139729 0.000071628 0.000032083 11 6 -0.001743904 0.000217719 0.000599175 12 1 -0.000324262 0.000534965 0.000294278 13 1 0.000049603 0.000228516 -0.000339097 14 6 -0.000134480 0.000004250 0.000376652 15 1 0.000277769 0.000090066 -0.000222844 16 1 0.000333643 0.000314585 -0.000839018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971658 RMS 0.000660571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002101541 RMS 0.000300561 Search for a saddle point. Step number 26 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 14 15 17 18 19 20 21 22 24 25 26 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 0 0 Eigenvalues --- -0.06787 0.00049 0.00862 0.01152 0.01244 Eigenvalues --- 0.01372 0.01653 0.01659 0.01895 0.02092 Eigenvalues --- 0.02154 0.02413 0.02744 0.03218 0.03997 Eigenvalues --- 0.04184 0.05047 0.05309 0.06493 0.07094 Eigenvalues --- 0.07641 0.07864 0.08041 0.08295 0.08978 Eigenvalues --- 0.09865 0.10691 0.13019 0.25100 0.27557 Eigenvalues --- 0.30134 0.31089 0.31252 0.35810 0.39020 Eigenvalues --- 0.39208 0.39812 0.39904 0.40373 0.40500 Eigenvalues --- 0.43563 0.51485 Eigenvectors required to have negative eigenvalues: R12 R8 R15 D18 R18 1 0.46603 -0.30327 0.26639 0.22543 -0.19055 R3 D14 D58 R17 D26 1 -0.17482 0.16429 0.16198 0.14303 0.14274 RFO step: Lambda0=3.749494875D-07 Lambda=-3.81056083D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04235234 RMS(Int)= 0.00170841 Iteration 2 RMS(Cart)= 0.00152619 RMS(Int)= 0.00075298 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00075297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03294 -0.00005 0.00000 0.00086 0.00086 2.03381 R2 2.62716 -0.00058 0.00000 -0.00925 -0.00879 2.61836 R3 2.63125 -0.00210 0.00000 -0.01758 -0.01763 2.61362 R4 5.06978 -0.00006 0.00000 -0.03003 -0.03017 5.03961 R5 5.28149 0.00016 0.00000 -0.09743 -0.09783 5.18367 R6 2.03356 0.00000 0.00000 -0.00062 -0.00062 2.03294 R7 2.03017 -0.00004 0.00000 -0.00057 -0.00057 2.02960 R8 4.63268 0.00028 0.00000 0.06020 0.06117 4.69385 R9 2.02997 0.00013 0.00000 -0.00100 -0.00046 2.02951 R10 2.03405 -0.00003 0.00000 -0.00032 0.00050 2.03455 R11 5.05370 -0.00018 0.00000 0.06669 0.06628 5.11998 R12 3.81813 -0.00031 0.00000 0.01193 0.01112 3.82925 R13 5.23203 -0.00018 0.00000 0.15011 0.15008 5.38212 R14 6.57969 -0.00007 0.00000 0.05843 0.05687 6.63657 R15 4.65337 -0.00039 0.00000 0.02014 0.02165 4.67503 R16 2.03346 -0.00005 0.00000 -0.00115 -0.00115 2.03231 R17 2.62169 0.00152 0.00000 0.01251 0.01260 2.63429 R18 2.62534 0.00057 0.00000 0.00601 0.00735 2.63269 R19 2.03346 -0.00016 0.00000 0.00105 0.00061 2.03407 R20 2.02948 -0.00001 0.00000 0.00156 0.00163 2.03111 R21 2.02982 0.00009 0.00000 0.00098 0.00098 2.03080 R22 2.03308 0.00016 0.00000 0.00143 0.00143 2.03452 A1 2.06490 -0.00020 0.00000 -0.01183 -0.01094 2.05396 A2 2.06369 -0.00036 0.00000 -0.00591 -0.00593 2.05776 A3 1.91970 -0.00017 0.00000 -0.03063 -0.03094 1.88876 A4 1.52738 -0.00016 0.00000 -0.03632 -0.03578 1.49160 A5 2.09948 0.00064 0.00000 0.02618 0.02478 2.12426 A6 0.82586 -0.00006 0.00000 0.02306 0.02223 0.84809 A7 1.02661 -0.00005 0.00000 0.04733 0.04662 1.07323 A8 1.67274 0.00066 0.00000 0.03311 0.03320 1.70594 A9 1.86352 0.00051 0.00000 0.01225 0.01121 1.87473 A10 2.07452 0.00015 0.00000 0.00830 0.00798 2.08250 A11 2.07424 -0.00011 0.00000 0.00850 0.00819 2.08242 A12 2.23034 0.00012 0.00000 -0.03256 -0.03418 2.19616 A13 1.98494 0.00002 0.00000 0.00434 0.00424 1.98918 A14 1.53005 -0.00027 0.00000 -0.03864 -0.03833 1.49171 A15 1.42415 0.00003 0.00000 0.03917 0.03965 1.46380 A16 2.07210 0.00008 0.00000 0.01166 0.01207 2.08417 A17 2.07861 -0.00023 0.00000 -0.01832 -0.01806 2.06055 A18 1.46658 0.00005 0.00000 -0.02477 -0.02557 1.44101 A19 1.77780 0.00013 0.00000 0.00190 -0.00028 1.77753 A20 1.98350 0.00010 0.00000 0.00304 0.00279 1.98630 A21 1.68435 0.00003 0.00000 -0.00040 0.00004 1.68439 A22 1.90325 0.00004 0.00000 0.04329 0.04313 1.94638 A23 1.68152 -0.00016 0.00000 -0.01309 -0.01329 1.66824 A24 0.53880 0.00004 0.00000 -0.00294 -0.00281 0.53599 A25 1.50807 0.00000 0.00000 0.05219 0.05256 1.56063 A26 1.86391 -0.00006 0.00000 0.00706 0.00560 1.86951 A27 1.04402 0.00000 0.00000 -0.04586 -0.04582 0.99820 A28 1.98435 0.00006 0.00000 0.06310 0.06260 2.04694 A29 1.81174 -0.00023 0.00000 -0.03529 -0.03572 1.77602 A30 2.06039 0.00020 0.00000 0.00601 0.00587 2.06626 A31 2.06087 0.00001 0.00000 0.00684 0.00728 2.06815 A32 2.10607 -0.00022 0.00000 -0.00758 -0.00811 2.09795 A33 1.46227 -0.00056 0.00000 0.00545 0.00456 1.46683 A34 2.28090 0.00012 0.00000 0.02540 0.02450 2.30540 A35 2.07050 0.00046 0.00000 0.02429 0.02443 2.09494 A36 2.07826 -0.00027 0.00000 -0.01038 -0.01036 2.06790 A37 1.98774 -0.00008 0.00000 -0.01465 -0.01456 1.97318 A38 0.94402 -0.00018 0.00000 -0.00943 -0.01114 0.93288 A39 1.68686 -0.00004 0.00000 -0.02286 -0.02303 1.66383 A40 1.76420 -0.00027 0.00000 -0.01777 -0.01822 1.74598 A41 1.44595 -0.00015 0.00000 -0.05830 -0.05719 1.38876 A42 1.52486 -0.00032 0.00000 0.01409 0.01444 1.53930 A43 2.07299 0.00016 0.00000 0.01072 0.01106 2.08405 A44 2.07073 0.00041 0.00000 0.00977 0.00994 2.08067 A45 1.98920 -0.00033 0.00000 -0.01415 -0.01459 1.97461 D1 0.31374 -0.00004 0.00000 -0.00694 -0.00633 0.30740 D2 2.86028 0.00008 0.00000 0.03248 0.03340 2.89368 D3 -1.63443 0.00011 0.00000 0.07364 0.07291 -1.56153 D4 3.09877 0.00013 0.00000 0.01799 0.01804 3.11681 D5 -0.63787 0.00025 0.00000 0.05741 0.05777 -0.58010 D6 1.15060 0.00028 0.00000 0.09857 0.09728 1.24788 D7 1.91601 -0.00014 0.00000 -0.02897 -0.02975 1.88626 D8 -1.82064 -0.00003 0.00000 0.01045 0.00999 -1.81065 D9 -0.03216 0.00000 0.00000 0.05161 0.04949 0.01733 D10 1.49084 -0.00014 0.00000 -0.00920 -0.00962 1.48122 D11 -2.24580 -0.00002 0.00000 0.03021 0.03012 -2.21569 D12 -0.45733 0.00001 0.00000 0.07138 0.06962 -0.38770 D13 -2.87250 0.00012 0.00000 0.04925 0.04886 -2.82363 D14 -0.32550 0.00006 0.00000 0.04377 0.04402 -0.28148 D15 2.02605 0.00014 0.00000 0.01313 0.01295 2.03900 D16 1.59019 -0.00002 0.00000 0.04440 0.04465 1.63484 D17 0.62541 -0.00008 0.00000 0.02553 0.02543 0.65084 D18 -3.11078 -0.00014 0.00000 0.02005 0.02059 -3.09019 D19 -0.75923 -0.00006 0.00000 -0.01060 -0.01049 -0.76972 D20 -1.19509 -0.00022 0.00000 0.02068 0.02122 -1.17387 D21 1.37868 0.00003 0.00000 0.06665 0.06668 1.44536 D22 -2.35750 -0.00003 0.00000 0.06117 0.06184 -2.29567 D23 -0.00595 0.00005 0.00000 0.03052 0.03076 0.02481 D24 -0.44182 -0.00011 0.00000 0.06180 0.06247 -0.37935 D25 1.72925 0.00014 0.00000 0.08765 0.08719 1.81644 D26 -2.00694 0.00009 0.00000 0.08217 0.08235 -1.92459 D27 0.34461 0.00016 0.00000 0.05153 0.05127 0.39588 D28 -0.09125 0.00001 0.00000 0.08281 0.08298 -0.00827 D29 -2.13375 0.00003 0.00000 -0.05776 -0.05786 -2.19161 D30 2.00586 -0.00012 0.00000 -0.10739 -0.10849 1.89737 D31 2.22001 0.00016 0.00000 -0.06864 -0.06949 2.15051 D32 0.07643 0.00000 0.00000 -0.11827 -0.12012 -0.04370 D33 0.01148 -0.00011 0.00000 -0.05880 -0.05957 -0.04808 D34 -2.13210 -0.00026 0.00000 -0.10843 -0.11020 -2.24230 D35 0.07283 0.00000 0.00000 -0.11546 -0.11293 -0.04009 D36 -2.11630 -0.00002 0.00000 -0.07477 -0.07532 -2.19162 D37 2.17020 -0.00008 0.00000 -0.08179 -0.08113 2.08907 D38 2.15153 0.00006 0.00000 -0.04358 -0.04318 2.10835 D39 0.01153 -0.00011 0.00000 -0.05926 -0.05879 -0.04726 D40 -1.14552 -0.00003 0.00000 -0.08910 -0.08905 -1.23457 D41 3.11164 0.00038 0.00000 -0.06404 -0.06428 3.04736 D42 3.02213 -0.00016 0.00000 -0.10176 -0.10172 2.92041 D43 0.99611 0.00025 0.00000 -0.07670 -0.07695 0.91916 D44 3.10446 -0.00024 0.00000 -0.16321 -0.16352 2.94093 D45 -0.00598 0.00006 0.00000 0.03079 0.03042 0.02443 D46 2.32306 0.00001 0.00000 0.07364 0.07326 2.39632 D47 -1.40760 0.00020 0.00000 0.06752 0.06752 -1.34008 D48 -0.36522 0.00007 0.00000 0.05318 0.05329 -0.31193 D49 1.96382 0.00003 0.00000 0.09603 0.09613 2.05996 D50 -1.76683 0.00021 0.00000 0.08992 0.09039 -1.67644 D51 0.19134 0.00007 0.00000 0.04375 0.04238 0.23373 D52 2.52039 0.00003 0.00000 0.08660 0.08523 2.60561 D53 -1.21027 0.00022 0.00000 0.08048 0.07948 -1.13078 D54 -2.02275 0.00004 0.00000 -0.01476 -0.01491 -2.03767 D55 0.30629 0.00000 0.00000 0.02809 0.02793 0.33422 D56 2.85882 0.00018 0.00000 0.02197 0.02219 2.88101 D57 0.75936 0.00003 0.00000 0.00305 0.00258 0.76194 D58 3.08840 -0.00002 0.00000 0.04590 0.04543 3.13382 D59 -0.64225 0.00017 0.00000 0.03979 0.03969 -0.60257 D60 2.24031 -0.00003 0.00000 0.01039 0.00955 2.24986 D61 -1.49630 0.00030 0.00000 0.01702 0.01641 -1.47990 D62 -2.87538 -0.00005 0.00000 0.04079 0.04060 -2.83478 D63 -0.32881 0.00028 0.00000 0.04741 0.04745 -0.28136 D64 0.62579 -0.00007 0.00000 0.02314 0.02337 0.64916 D65 -3.11082 0.00026 0.00000 0.02976 0.03023 -3.08059 D66 -0.03931 0.00001 0.00000 0.06029 0.06206 0.02275 D67 -1.92173 0.00028 0.00000 0.00393 0.00476 -1.91696 D68 1.77972 0.00018 0.00000 0.00922 0.00975 1.78947 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.187788 0.001800 NO RMS Displacement 0.042468 0.001200 NO Predicted change in Energy=-2.585569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195417 0.515681 -0.236924 2 1 0 0.056765 1.567391 -0.418535 3 6 0 -0.852294 -0.180956 0.343443 4 1 0 -1.839339 0.246758 0.332594 5 1 0 -0.841878 -1.254820 0.328633 6 6 0 1.488789 0.025839 -0.225664 7 1 0 1.654412 -1.028792 -0.342848 8 1 0 2.265805 0.637692 -0.651139 9 6 0 0.877845 -0.537977 2.353015 10 1 0 0.966260 -1.589917 2.558451 11 6 0 -0.396739 0.025385 2.316705 12 1 0 -1.224039 -0.483471 2.780643 13 1 0 -0.485324 1.095816 2.356242 14 6 0 1.949422 0.113020 1.745710 15 1 0 2.007612 1.185291 1.787313 16 1 0 2.915067 -0.362902 1.733999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076243 0.000000 3 C 1.385578 2.112751 0.000000 4 H 2.130000 2.429707 1.075786 0.000000 5 H 2.128500 3.054619 1.074017 1.802687 0.000000 6 C 1.383071 2.112883 2.418122 3.381847 2.716494 7 H 2.127272 3.049323 2.733751 3.780151 2.594886 8 H 2.114940 2.407967 3.373710 4.239430 3.768189 9 C 2.878140 3.576065 2.675673 3.475773 2.751260 10 H 3.583555 4.433760 3.193520 4.024823 2.890284 11 C 2.666845 3.172536 2.035650 2.463087 2.406139 12 H 3.481217 4.010141 2.483879 2.627693 2.598726 13 H 2.743078 2.866293 2.411675 2.578645 3.124711 14 C 2.677594 3.222003 3.146806 4.045923 3.416204 15 H 2.798207 2.969440 3.482880 4.218540 4.025106 16 H 3.471735 4.065627 4.019920 4.993995 4.109161 6 7 8 9 10 6 C 0.000000 7 H 1.073969 0.000000 8 H 1.076637 1.801670 0.000000 9 C 2.709378 2.848093 3.511919 0.000000 10 H 3.261135 3.034132 4.117345 1.075452 0.000000 11 C 3.165258 3.520189 4.033877 1.394008 2.127301 12 H 4.081264 4.282412 5.021270 2.145635 2.463940 13 H 3.421727 4.046915 4.101577 2.127797 3.059599 14 C 2.026352 2.398509 2.473918 1.393160 2.127710 15 H 2.380249 3.092653 2.512485 2.136831 3.062817 16 H 2.454723 2.519118 2.666761 2.136377 2.446044 11 12 13 14 15 11 C 0.000000 12 H 1.076382 0.000000 13 H 1.074817 1.794426 0.000000 14 C 2.416234 3.390832 2.695668 0.000000 15 H 2.721496 3.770283 2.558596 1.074655 0.000000 16 H 3.385021 4.271088 3.752026 1.076619 1.795333 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 1.394641 -0.162438 -0.272745 2 1 0 1.785160 -0.235473 -1.272976 3 6 0 0.838465 -1.301895 0.285943 4 1 0 1.058810 -2.262002 -0.146444 5 1 0 0.652014 -1.331905 1.343226 6 6 0 1.121908 1.098786 0.225066 7 1 0 1.018216 1.236354 1.285128 8 1 0 1.547258 1.946960 -0.283684 9 6 0 -1.412981 0.143856 0.281453 10 1 0 -1.820107 0.164066 1.276661 11 6 0 -1.104679 -1.092677 -0.283521 12 1 0 -1.541707 -1.991521 0.116084 13 1 0 -0.932621 -1.143416 -1.343264 14 6 0 -0.842206 1.308593 -0.226974 15 1 0 -0.691197 1.403137 -1.286757 16 1 0 -1.046715 2.248456 0.256701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5777491 4.0128743 2.4594153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4015232924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.618741618 A.U. after 14 cycles Convg = 0.6198D-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 -0.006056567 0.004081504 -0.003438630 2 1 0.000095303 0.000166813 0.000541234 3 6 -0.000631532 -0.000569129 0.003088462 4 1 0.000164347 0.000202040 -0.000514407 5 1 -0.000005565 0.000047613 -0.000348090 6 6 0.003826613 -0.002599808 0.000739806 7 1 -0.000361093 -0.000445125 0.001056754 8 1 0.000792330 -0.000964448 0.000875479 9 6 -0.002136895 0.003824220 -0.001324728 10 1 -0.000099338 -0.000139235 -0.000661705 11 6 0.004879837 -0.000380393 0.000908148 12 1 0.001100100 -0.002070185 -0.001237820 13 1 0.000143745 -0.000218180 -0.000988391 14 6 0.000436492 -0.000129791 -0.000674783 15 1 -0.001497691 -0.000255027 0.000804533 16 1 -0.000650087 -0.000550869 0.001174136 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056567 RMS 0.001836676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005485593 RMS 0.000836030 Search for a saddle point. Step number 27 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 14 15 16 17 18 19 20 21 22 23 24 26 27 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 0 0 0 Eigenvalues --- -0.06797 0.00282 0.00833 0.01135 0.01334 Eigenvalues --- 0.01382 0.01646 0.01667 0.01896 0.02100 Eigenvalues --- 0.02161 0.02449 0.02766 0.03382 0.03980 Eigenvalues --- 0.04091 0.05066 0.05321 0.06511 0.07366 Eigenvalues --- 0.07644 0.07864 0.08094 0.08424 0.09054 Eigenvalues --- 0.09834 0.10848 0.12811 0.25381 0.27506 Eigenvalues --- 0.30056 0.31026 0.31222 0.36029 0.39023 Eigenvalues --- 0.39214 0.39813 0.39904 0.40375 0.40510 Eigenvalues --- 0.43602 0.51435 Eigenvectors required to have negative eigenvalues: R12 R8 R15 D18 R18 1 0.46198 -0.31147 0.26003 0.23300 -0.19686 D14 R3 D58 D26 A6 1 0.17115 -0.17049 0.15417 0.14537 -0.14043 RFO step: Lambda0=7.109585147D-06 Lambda=-1.00496958D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02586605 RMS(Int)= 0.00063855 Iteration 2 RMS(Cart)= 0.00056132 RMS(Int)= 0.00028076 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00028076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03381 0.00006 0.00000 -0.00075 -0.00075 2.03306 R2 2.61836 0.00085 0.00000 0.00598 0.00618 2.62454 R3 2.61362 0.00549 0.00000 0.01269 0.01268 2.62631 R4 5.03961 -0.00009 0.00000 0.01376 0.01380 5.05341 R5 5.18367 -0.00109 0.00000 0.04139 0.04132 5.22499 R6 2.03294 -0.00007 0.00000 0.00028 0.00028 2.03322 R7 2.02960 -0.00004 0.00000 0.00024 0.00024 2.02984 R8 4.69385 -0.00073 0.00000 -0.04604 -0.04572 4.64813 R9 2.02951 0.00010 0.00000 0.00077 0.00096 2.03047 R10 2.03455 0.00027 0.00000 -0.00163 -0.00128 2.03327 R11 5.11998 -0.00024 0.00000 -0.04814 -0.04828 5.07170 R12 3.82925 0.00041 0.00000 -0.00627 -0.00659 3.82266 R13 5.38212 -0.00024 0.00000 -0.10557 -0.10563 5.27648 R14 6.63657 -0.00078 0.00000 -0.05104 -0.05167 6.58490 R15 4.67503 0.00022 0.00000 -0.02874 -0.02818 4.64685 R16 2.03231 0.00000 0.00000 0.00065 0.00065 2.03296 R17 2.63429 -0.00473 0.00000 -0.01029 -0.01028 2.62401 R18 2.63269 -0.00212 0.00000 -0.00734 -0.00685 2.62584 R19 2.03407 0.00023 0.00000 -0.00080 -0.00100 2.03306 R20 2.03111 0.00035 0.00000 -0.00097 -0.00101 2.03010 R21 2.03080 -0.00030 0.00000 -0.00075 -0.00075 2.03006 R22 2.03452 -0.00035 0.00000 -0.00116 -0.00116 2.03336 A1 2.05396 0.00062 0.00000 0.00734 0.00762 2.06158 A2 2.05776 0.00115 0.00000 0.00557 0.00548 2.06324 A3 1.88876 0.00038 0.00000 0.01465 0.01454 1.90330 A4 1.49160 0.00024 0.00000 0.01591 0.01613 1.50773 A5 2.12426 -0.00203 0.00000 -0.01936 -0.01985 2.10441 A6 0.84809 0.00018 0.00000 -0.01334 -0.01364 0.83446 A7 1.07323 0.00025 0.00000 -0.02643 -0.02667 1.04656 A8 1.70594 -0.00198 0.00000 -0.02292 -0.02291 1.68303 A9 1.87473 -0.00144 0.00000 -0.00794 -0.00835 1.86638 A10 2.08250 -0.00032 0.00000 -0.00388 -0.00399 2.07850 A11 2.08242 -0.00006 0.00000 -0.00719 -0.00733 2.07509 A12 2.19616 -0.00024 0.00000 0.02202 0.02157 2.21773 A13 1.98918 0.00023 0.00000 -0.00166 -0.00173 1.98745 A14 1.49171 0.00056 0.00000 0.01971 0.01982 1.51153 A15 1.46380 0.00010 0.00000 -0.01942 -0.01929 1.44451 A16 2.08417 -0.00012 0.00000 -0.00811 -0.00795 2.07622 A17 2.06055 0.00072 0.00000 0.01422 0.01436 2.07491 A18 1.44101 -0.00005 0.00000 0.01771 0.01745 1.45846 A19 1.77753 -0.00035 0.00000 0.00305 0.00222 1.77974 A20 1.98630 -0.00023 0.00000 0.00074 0.00052 1.98682 A21 1.68439 -0.00014 0.00000 -0.00252 -0.00233 1.68206 A22 1.94638 -0.00027 0.00000 -0.02805 -0.02810 1.91828 A23 1.66824 0.00059 0.00000 0.00803 0.00794 1.67618 A24 0.53599 0.00009 0.00000 0.00377 0.00385 0.53983 A25 1.56063 -0.00030 0.00000 -0.03523 -0.03511 1.52552 A26 1.86951 0.00042 0.00000 -0.00203 -0.00263 1.86689 A27 0.99820 0.00010 0.00000 0.03128 0.03132 1.02952 A28 2.04694 -0.00034 0.00000 -0.03939 -0.03961 2.00734 A29 1.77602 0.00088 0.00000 0.02338 0.02327 1.79929 A30 2.06626 -0.00048 0.00000 -0.00317 -0.00320 2.06307 A31 2.06815 -0.00019 0.00000 -0.00439 -0.00418 2.06397 A32 2.09795 0.00070 0.00000 0.00491 0.00465 2.10260 A33 1.46683 0.00146 0.00000 -0.00108 -0.00139 1.46544 A34 2.30540 -0.00040 0.00000 -0.01563 -0.01589 2.28951 A35 2.09494 -0.00137 0.00000 -0.01494 -0.01495 2.07999 A36 2.06790 0.00079 0.00000 0.00638 0.00636 2.07426 A37 1.97318 0.00051 0.00000 0.01261 0.01270 1.98589 A38 0.93288 0.00046 0.00000 0.00898 0.00839 0.94127 A39 1.66383 0.00018 0.00000 0.01724 0.01706 1.68089 A40 1.74598 0.00029 0.00000 0.00837 0.00822 1.75420 A41 1.38876 0.00053 0.00000 0.03793 0.03847 1.42723 A42 1.53930 0.00023 0.00000 -0.01419 -0.01414 1.52516 A43 2.08405 -0.00083 0.00000 -0.01024 -0.01007 2.07399 A44 2.08067 -0.00065 0.00000 -0.00329 -0.00327 2.07740 A45 1.97461 0.00100 0.00000 0.01157 0.01142 1.98603 D1 0.30740 0.00022 0.00000 0.00909 0.00932 0.31672 D2 2.89368 -0.00001 0.00000 -0.01650 -0.01617 2.87751 D3 -1.56153 -0.00011 0.00000 -0.03421 -0.03449 -1.59601 D4 3.11681 -0.00043 0.00000 -0.01163 -0.01154 3.10527 D5 -0.58010 -0.00067 0.00000 -0.03722 -0.03703 -0.61713 D6 1.24788 -0.00077 0.00000 -0.05493 -0.05535 1.19253 D7 1.88626 0.00032 0.00000 0.01670 0.01639 1.90265 D8 -1.81065 0.00008 0.00000 -0.00889 -0.00909 -1.81974 D9 0.01733 -0.00002 0.00000 -0.02660 -0.02741 -0.01008 D10 1.48122 0.00024 0.00000 0.00420 0.00400 1.48522 D11 -2.21569 0.00001 0.00000 -0.02139 -0.02149 -2.23717 D12 -0.38770 -0.00009 0.00000 -0.03910 -0.03981 -0.42751 D13 -2.82363 -0.00063 0.00000 -0.03868 -0.03883 -2.86246 D14 -0.28148 -0.00004 0.00000 -0.02618 -0.02611 -0.30759 D15 2.03900 -0.00060 0.00000 -0.01377 -0.01385 2.02514 D16 1.63484 -0.00020 0.00000 -0.03464 -0.03456 1.60029 D17 0.65084 0.00012 0.00000 -0.01822 -0.01833 0.63251 D18 -3.09019 0.00071 0.00000 -0.00572 -0.00561 -3.09581 D19 -0.76972 0.00015 0.00000 0.00669 0.00664 -0.76307 D20 -1.17387 0.00056 0.00000 -0.01418 -0.01406 -1.18793 D21 1.44536 -0.00027 0.00000 -0.04359 -0.04352 1.40184 D22 -2.29567 0.00033 0.00000 -0.03109 -0.03081 -2.32648 D23 0.02481 -0.00024 0.00000 -0.01868 -0.01855 0.00626 D24 -0.37935 0.00017 0.00000 -0.03955 -0.03925 -0.41860 D25 1.81644 -0.00052 0.00000 -0.05510 -0.05524 1.76120 D26 -1.92459 0.00007 0.00000 -0.04260 -0.04252 -1.96712 D27 0.39588 -0.00049 0.00000 -0.03020 -0.03027 0.36562 D28 -0.00827 -0.00008 0.00000 -0.05107 -0.05097 -0.05924 D29 -2.19161 -0.00010 0.00000 0.03567 0.03560 -2.15601 D30 1.89737 0.00058 0.00000 0.06651 0.06611 1.96347 D31 2.15051 -0.00061 0.00000 0.03801 0.03763 2.18815 D32 -0.04370 0.00006 0.00000 0.06885 0.06814 0.02444 D33 -0.04808 0.00038 0.00000 0.03638 0.03600 -0.01208 D34 -2.24230 0.00106 0.00000 0.06722 0.06651 -2.17579 D35 -0.04009 0.00005 0.00000 0.06219 0.06307 0.02298 D36 -2.19162 0.00010 0.00000 0.04286 0.04270 -2.14891 D37 2.08907 -0.00003 0.00000 0.04493 0.04514 2.13421 D38 2.10835 0.00001 0.00000 0.02521 0.02535 2.13370 D39 -0.04726 0.00035 0.00000 0.03512 0.03522 -0.01204 D40 -1.23457 0.00058 0.00000 0.05965 0.05967 -1.17491 D41 3.04736 -0.00055 0.00000 0.04207 0.04198 3.08935 D42 2.92041 0.00085 0.00000 0.06820 0.06821 2.98862 D43 0.91916 -0.00028 0.00000 0.05062 0.05053 0.96969 D44 2.94093 0.00086 0.00000 0.10563 0.10533 3.04626 D45 0.02443 -0.00013 0.00000 -0.01803 -0.01818 0.00625 D46 2.39632 -0.00018 0.00000 -0.04483 -0.04492 2.35139 D47 -1.34008 -0.00015 0.00000 -0.03315 -0.03313 -1.37321 D48 -0.31193 -0.00032 0.00000 -0.03318 -0.03320 -0.34513 D49 2.05996 -0.00036 0.00000 -0.05998 -0.05994 2.00002 D50 -1.67644 -0.00033 0.00000 -0.04830 -0.04815 -1.72459 D51 0.23373 -0.00004 0.00000 -0.02315 -0.02368 0.21005 D52 2.60561 -0.00009 0.00000 -0.04995 -0.05042 2.55519 D53 -1.13078 -0.00006 0.00000 -0.03827 -0.03863 -1.16941 D54 -2.03767 -0.00001 0.00000 0.01170 0.01161 -2.02605 D55 0.33422 -0.00006 0.00000 -0.01511 -0.01513 0.31909 D56 2.88101 -0.00002 0.00000 -0.00342 -0.00334 2.87767 D57 0.76194 0.00003 0.00000 0.00219 0.00200 0.76393 D58 3.13382 -0.00002 0.00000 -0.02461 -0.02475 3.10908 D59 -0.60257 0.00001 0.00000 -0.01293 -0.01296 -0.61553 D60 2.24986 0.00019 0.00000 -0.00499 -0.00532 2.24454 D61 -1.47990 -0.00037 0.00000 -0.00484 -0.00511 -1.48500 D62 -2.83478 0.00000 0.00000 -0.02612 -0.02617 -2.86095 D63 -0.28136 -0.00056 0.00000 -0.02598 -0.02596 -0.30731 D64 0.64916 0.00002 0.00000 -0.01684 -0.01674 0.63242 D65 -3.08059 -0.00054 0.00000 -0.01670 -0.01653 -3.09712 D66 0.02275 -0.00003 0.00000 -0.03598 -0.03540 -0.01265 D67 -1.91696 -0.00043 0.00000 -0.00124 -0.00107 -1.91803 D68 1.78947 -0.00059 0.00000 -0.01098 -0.01086 1.77860 Item Value Threshold Converged? Maximum Force 0.005486 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.118065 0.001800 NO RMS Displacement 0.025823 0.001200 NO Predicted change in Energy=-5.647071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195563 0.525266 -0.245597 2 1 0 0.077663 1.579163 -0.426834 3 6 0 -0.856219 -0.158049 0.350837 4 1 0 -1.837113 0.284054 0.345648 5 1 0 -0.863095 -1.231648 0.317303 6 6 0 1.483262 0.003130 -0.219097 7 1 0 1.615297 -1.060105 -0.300353 8 1 0 2.285067 0.575215 -0.652132 9 6 0 0.889540 -0.530293 2.343304 10 1 0 0.992800 -1.584456 2.531488 11 6 0 -0.389834 0.008543 2.312016 12 1 0 -1.201317 -0.540923 2.755907 13 1 0 -0.504691 1.074977 2.372109 14 6 0 1.950433 0.138060 1.744453 15 1 0 1.976401 1.211196 1.786126 16 1 0 2.924024 -0.320094 1.746461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.388848 2.120098 0.000000 4 H 2.130617 2.437295 1.075935 0.000000 5 H 2.127055 3.056048 1.074145 1.801907 0.000000 6 C 1.389783 2.121967 2.413291 3.379756 2.705143 7 H 2.128860 3.057132 2.710377 3.760747 2.559952 8 H 2.129270 2.435427 3.378061 4.251201 3.757058 9 C 2.880663 3.575278 2.675101 3.476842 2.769171 10 H 3.577529 4.426921 3.195113 4.034555 2.910573 11 C 2.674150 3.191661 2.022744 2.457056 2.396023 12 H 3.478083 4.032418 2.459685 2.625676 2.557007 13 H 2.764945 2.903002 2.393630 2.550970 3.109855 14 C 2.681380 3.209133 3.147562 4.040233 3.439302 15 H 2.787433 2.939013 3.458124 4.180605 4.023390 16 H 3.482446 4.053660 4.032898 4.999570 4.149180 6 7 8 9 10 6 C 0.000000 7 H 1.074479 0.000000 8 H 1.075961 1.801835 0.000000 9 C 2.683830 2.792194 3.484577 0.000000 10 H 3.213518 2.946484 4.058271 1.075795 0.000000 11 C 3.148817 3.462230 4.032665 1.388569 2.120729 12 H 4.043959 4.188507 5.001537 2.131206 2.439975 13 H 3.437318 4.024299 4.144701 2.126406 3.056218 14 C 2.022865 2.393564 2.459005 1.389536 2.122155 15 H 2.392390 3.105254 2.538671 2.127087 3.055929 16 H 2.458391 2.539652 2.638767 2.130617 2.438135 11 12 13 14 15 11 C 0.000000 12 H 1.075851 0.000000 13 H 1.074284 1.801034 0.000000 14 C 2.411588 3.378992 2.701740 0.000000 15 H 2.705920 3.756100 2.552988 1.074260 0.000000 16 H 3.377797 4.252786 3.754164 1.076006 1.801226 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 1.412754 -0.012835 -0.277527 2 1 0 1.804283 -0.023816 -1.279541 3 6 0 0.968027 -1.211648 0.264657 4 1 0 1.284552 -2.137483 -0.182865 5 1 0 0.807443 -1.273853 1.324907 6 6 0 0.988965 1.201502 0.249052 7 1 0 0.843023 1.285810 1.310230 8 1 0 1.316588 2.113447 -0.218614 9 6 0 -1.413781 0.006129 0.277951 10 1 0 -1.808534 0.001279 1.278692 11 6 0 -0.984366 -1.198040 -0.263992 12 1 0 -1.315976 -2.120543 0.179267 13 1 0 -0.821695 -1.260619 -1.324042 14 6 0 -0.971604 1.213467 -0.248950 15 1 0 -0.823383 1.292330 -1.310009 16 1 0 -1.286272 2.131991 0.214825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904062 4.0275320 2.4692288 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6917630017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619300330 A.U. after 14 cycles Convg = 0.4987D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188219 -0.000156561 -0.000055109 2 1 0.000125363 0.000034387 0.000045605 3 6 0.000038406 0.000145530 0.000071261 4 1 0.000012697 0.000032966 -0.000109835 5 1 -0.000076432 -0.000029145 0.000048240 6 6 -0.000295325 -0.000053221 0.000432843 7 1 -0.000150685 0.000156811 0.000162395 8 1 0.000091190 -0.000142979 -0.000090918 9 6 0.000375685 -0.000153581 -0.000152578 10 1 0.000002270 -0.000049364 -0.000124952 11 6 -0.000241964 0.000248540 0.000052527 12 1 0.000039214 -0.000260054 -0.000077008 13 1 -0.000035342 -0.000053044 0.000080338 14 6 0.000007014 0.000250016 -0.000316019 15 1 -0.000060247 0.000021853 -0.000130785 16 1 -0.000020062 0.000007845 0.000163998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432843 RMS 0.000154506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240087 RMS 0.000059205 Search for a saddle point. Step number 28 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 19 20 21 22 23 24 25 26 27 28 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 0 0 0 0 Eigenvalues --- -0.06710 0.00259 0.00878 0.01157 0.01335 Eigenvalues --- 0.01389 0.01651 0.01672 0.01911 0.02079 Eigenvalues --- 0.02168 0.02443 0.02761 0.03417 0.03976 Eigenvalues --- 0.04133 0.05058 0.05310 0.06505 0.07389 Eigenvalues --- 0.07697 0.07887 0.08098 0.08410 0.09014 Eigenvalues --- 0.09870 0.10791 0.13024 0.25554 0.27698 Eigenvalues --- 0.30138 0.31119 0.31342 0.36309 0.39023 Eigenvalues --- 0.39232 0.39813 0.39907 0.40375 0.40515 Eigenvalues --- 0.43636 0.51519 Eigenvectors required to have negative eigenvalues: R12 R8 R15 D18 R18 1 0.46326 -0.30437 0.26515 0.22536 -0.19478 R3 D14 D58 R17 D26 1 -0.17290 0.16323 0.16131 0.14120 0.14094 RFO step: Lambda0=9.208142221D-08 Lambda=-5.90677357D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01133753 RMS(Int)= 0.00009600 Iteration 2 RMS(Cart)= 0.00009678 RMS(Int)= 0.00004271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00001 0.00000 0.00016 0.00016 2.03322 R2 2.62454 -0.00004 0.00000 0.00086 0.00090 2.62544 R3 2.62631 -0.00024 0.00000 -0.00255 -0.00257 2.62374 R4 5.05341 -0.00002 0.00000 0.00630 0.00625 5.05966 R5 5.22499 0.00005 0.00000 0.02734 0.02730 5.25229 R6 2.03322 0.00000 0.00000 0.00014 0.00014 2.03336 R7 2.02984 0.00003 0.00000 0.00020 0.00020 2.03003 R8 4.64813 0.00000 0.00000 -0.00221 -0.00213 4.64600 R9 2.03047 -0.00013 0.00000 -0.00134 -0.00131 2.02917 R10 2.03327 0.00009 0.00000 -0.00017 -0.00013 2.03314 R11 5.07170 -0.00012 0.00000 -0.01735 -0.01739 5.05432 R12 3.82266 -0.00016 0.00000 -0.00659 -0.00665 3.81601 R13 5.27648 -0.00018 0.00000 -0.03601 -0.03600 5.24048 R14 6.58490 0.00000 0.00000 -0.01229 -0.01239 6.57251 R15 4.64685 -0.00008 0.00000 -0.00521 -0.00509 4.64175 R16 2.03296 0.00003 0.00000 0.00010 0.00010 2.03306 R17 2.62401 0.00018 0.00000 0.00314 0.00315 2.62717 R18 2.62584 0.00005 0.00000 -0.00063 -0.00053 2.62531 R19 2.03306 0.00006 0.00000 0.00047 0.00043 2.03350 R20 2.03010 -0.00003 0.00000 -0.00030 -0.00025 2.02985 R21 2.03006 0.00002 0.00000 -0.00001 -0.00001 2.03005 R22 2.03336 -0.00002 0.00000 0.00009 0.00009 2.03345 A1 2.06158 0.00001 0.00000 0.00140 0.00143 2.06301 A2 2.06324 -0.00008 0.00000 -0.00152 -0.00152 2.06173 A3 1.90330 0.00002 0.00000 0.00874 0.00873 1.91204 A4 1.50773 0.00002 0.00000 0.01014 0.01017 1.51790 A5 2.10441 0.00007 0.00000 -0.00012 -0.00018 2.10423 A6 0.83446 -0.00002 0.00000 -0.00385 -0.00389 0.83057 A7 1.04656 -0.00004 0.00000 -0.01041 -0.01044 1.03612 A8 1.68303 0.00005 0.00000 -0.00408 -0.00408 1.67895 A9 1.86638 0.00005 0.00000 0.00009 0.00004 1.86643 A10 2.07850 -0.00008 0.00000 -0.00329 -0.00333 2.07517 A11 2.07509 0.00006 0.00000 0.00015 0.00015 2.07525 A12 2.21773 0.00004 0.00000 0.00502 0.00489 2.22262 A13 1.98745 -0.00001 0.00000 -0.00127 -0.00127 1.98619 A14 1.51153 0.00007 0.00000 0.01388 0.01391 1.52544 A15 1.44451 -0.00008 0.00000 -0.01192 -0.01187 1.43264 A16 2.07622 -0.00003 0.00000 -0.00227 -0.00225 2.07397 A17 2.07491 -0.00003 0.00000 0.00288 0.00289 2.07780 A18 1.45846 0.00003 0.00000 0.00479 0.00474 1.46320 A19 1.77974 -0.00001 0.00000 -0.00263 -0.00279 1.77695 A20 1.98682 0.00002 0.00000 -0.00076 -0.00076 1.98605 A21 1.68206 0.00007 0.00000 0.00243 0.00245 1.68451 A22 1.91828 -0.00003 0.00000 -0.00986 -0.00986 1.90842 A23 1.67618 -0.00001 0.00000 0.00413 0.00412 1.68029 A24 0.53983 -0.00001 0.00000 0.00026 0.00027 0.54010 A25 1.52552 -0.00002 0.00000 -0.01179 -0.01176 1.51376 A26 1.86689 -0.00003 0.00000 -0.00077 -0.00085 1.86603 A27 1.02952 0.00002 0.00000 0.01094 0.01094 1.04046 A28 2.00734 -0.00004 0.00000 -0.01502 -0.01505 1.99229 A29 1.79929 0.00000 0.00000 0.00896 0.00892 1.80822 A30 2.06307 0.00003 0.00000 0.00017 0.00017 2.06323 A31 2.06397 0.00004 0.00000 -0.00106 -0.00104 2.06293 A32 2.10260 -0.00009 0.00000 0.00030 0.00026 2.10286 A33 1.46544 -0.00007 0.00000 -0.00466 -0.00471 1.46073 A34 2.28951 0.00000 0.00000 -0.00039 -0.00042 2.28909 A35 2.07999 0.00007 0.00000 -0.00248 -0.00245 2.07754 A36 2.07426 -0.00003 0.00000 -0.00074 -0.00073 2.07353 A37 1.98589 -0.00002 0.00000 0.00010 0.00007 1.98596 A38 0.94127 -0.00002 0.00000 -0.00129 -0.00139 0.93988 A39 1.68089 -0.00002 0.00000 0.00019 0.00021 1.68110 A40 1.75420 0.00004 0.00000 0.00405 0.00403 1.75822 A41 1.42723 -0.00003 0.00000 0.00758 0.00765 1.43488 A42 1.52516 0.00003 0.00000 -0.00405 -0.00401 1.52115 A43 2.07399 0.00010 0.00000 0.00382 0.00382 2.07781 A44 2.07740 -0.00013 0.00000 -0.00267 -0.00265 2.07476 A45 1.98603 0.00002 0.00000 -0.00002 -0.00003 1.98600 D1 0.31672 0.00004 0.00000 0.00051 0.00052 0.31724 D2 2.87751 0.00000 0.00000 -0.00809 -0.00805 2.86946 D3 -1.59601 -0.00003 0.00000 -0.02160 -0.02161 -1.61762 D4 3.10527 0.00003 0.00000 -0.00056 -0.00061 3.10466 D5 -0.61713 -0.00001 0.00000 -0.00916 -0.00918 -0.62631 D6 1.19253 -0.00004 0.00000 -0.02267 -0.02273 1.16980 D7 1.90265 0.00004 0.00000 0.00989 0.00986 1.91251 D8 -1.81974 0.00001 0.00000 0.00129 0.00129 -1.81846 D9 -0.01008 -0.00002 0.00000 -0.01223 -0.01227 -0.02235 D10 1.48522 0.00003 0.00000 0.00512 0.00513 1.49035 D11 -2.23717 -0.00001 0.00000 -0.00349 -0.00345 -2.24062 D12 -0.42751 -0.00004 0.00000 -0.01700 -0.01700 -0.44451 D13 -2.86246 0.00001 0.00000 -0.00907 -0.00911 -2.87157 D14 -0.30759 -0.00005 0.00000 -0.00961 -0.00959 -0.31718 D15 2.02514 0.00001 0.00000 -0.00062 -0.00064 2.02450 D16 1.60029 -0.00005 0.00000 -0.00952 -0.00950 1.59079 D17 0.63251 0.00000 0.00000 -0.00858 -0.00856 0.62395 D18 -3.09581 -0.00005 0.00000 -0.00912 -0.00905 -3.10485 D19 -0.76307 0.00000 0.00000 -0.00013 -0.00010 -0.76317 D20 -1.18793 -0.00006 0.00000 -0.00902 -0.00896 -1.19688 D21 1.40184 -0.00001 0.00000 -0.01631 -0.01633 1.38550 D22 -2.32648 -0.00007 0.00000 -0.01685 -0.01682 -2.34330 D23 0.00626 -0.00001 0.00000 -0.00785 -0.00787 -0.00161 D24 -0.41860 -0.00008 0.00000 -0.01675 -0.01673 -0.43533 D25 1.76120 -0.00001 0.00000 -0.02064 -0.02069 1.74051 D26 -1.96712 -0.00007 0.00000 -0.02118 -0.02117 -1.98829 D27 0.36562 -0.00001 0.00000 -0.01219 -0.01222 0.35340 D28 -0.05924 -0.00008 0.00000 -0.02108 -0.02108 -0.08032 D29 -2.15601 0.00008 0.00000 0.01577 0.01575 -2.14026 D30 1.96347 0.00006 0.00000 0.02401 0.02399 1.98746 D31 2.18815 0.00008 0.00000 0.02128 0.02125 2.20940 D32 0.02444 0.00006 0.00000 0.02952 0.02949 0.05393 D33 -0.01208 0.00002 0.00000 0.01521 0.01518 0.00310 D34 -2.17579 0.00000 0.00000 0.02345 0.02342 -2.15236 D35 0.02298 0.00005 0.00000 0.02783 0.02788 0.05086 D36 -2.14891 0.00008 0.00000 0.01782 0.01774 -2.13117 D37 2.13421 0.00008 0.00000 0.01995 0.01999 2.15419 D38 2.13370 0.00005 0.00000 0.01380 0.01382 2.14752 D39 -0.01204 0.00002 0.00000 0.01510 0.01514 0.00310 D40 -1.17491 0.00004 0.00000 0.01915 0.01912 -1.15578 D41 3.08935 0.00001 0.00000 0.01826 0.01824 3.10759 D42 2.98862 0.00005 0.00000 0.02146 0.02145 3.01007 D43 0.96969 0.00002 0.00000 0.02058 0.02057 0.99026 D44 3.04626 0.00018 0.00000 0.04121 0.04120 3.08746 D45 0.00625 -0.00001 0.00000 -0.00785 -0.00786 -0.00161 D46 2.35139 -0.00004 0.00000 -0.01246 -0.01249 2.33890 D47 -1.37321 -0.00002 0.00000 -0.01818 -0.01817 -1.39138 D48 -0.34513 -0.00001 0.00000 -0.01324 -0.01322 -0.35834 D49 2.00002 -0.00004 0.00000 -0.01785 -0.01785 1.98217 D50 -1.72459 -0.00002 0.00000 -0.02356 -0.02352 -1.74811 D51 0.21005 -0.00002 0.00000 -0.01110 -0.01116 0.19889 D52 2.55519 -0.00004 0.00000 -0.01571 -0.01579 2.53941 D53 -1.16941 -0.00002 0.00000 -0.02142 -0.02146 -1.19088 D54 -2.02605 0.00002 0.00000 0.00121 0.00121 -2.02484 D55 0.31909 -0.00001 0.00000 -0.00340 -0.00342 0.31567 D56 2.87767 0.00001 0.00000 -0.00912 -0.00909 2.86858 D57 0.76393 0.00000 0.00000 -0.00090 -0.00094 0.76300 D58 3.10908 -0.00003 0.00000 -0.00551 -0.00556 3.10351 D59 -0.61553 -0.00001 0.00000 -0.01123 -0.01124 -0.62677 D60 2.24454 -0.00004 0.00000 -0.00684 -0.00691 2.23763 D61 -1.48500 -0.00004 0.00000 -0.00478 -0.00483 -1.48983 D62 -2.86095 -0.00009 0.00000 -0.01371 -0.01373 -2.87468 D63 -0.30731 -0.00009 0.00000 -0.01165 -0.01165 -0.31896 D64 0.63242 -0.00006 0.00000 -0.01184 -0.01182 0.62060 D65 -3.09712 -0.00007 0.00000 -0.00978 -0.00974 -3.10686 D66 -0.01265 -0.00003 0.00000 -0.01525 -0.01521 -0.02786 D67 -1.91803 0.00002 0.00000 -0.00468 -0.00458 -1.92261 D68 1.77860 0.00000 0.00000 0.00098 0.00102 1.77963 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.044120 0.001800 NO RMS Displacement 0.011339 0.001200 NO Predicted change in Energy=-3.009367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200156 0.525717 -0.245417 2 1 0 0.092666 1.580281 -0.429729 3 6 0 -0.858070 -0.147579 0.352115 4 1 0 -1.834042 0.305401 0.343123 5 1 0 -0.877982 -1.220986 0.314566 6 6 0 1.482292 -0.006232 -0.215694 7 1 0 1.602890 -1.070939 -0.285531 8 1 0 2.289769 0.551868 -0.656203 9 6 0 0.894736 -0.529894 2.340513 10 1 0 1.007631 -1.584056 2.523384 11 6 0 -0.390948 -0.001713 2.312158 12 1 0 -1.196397 -0.564094 2.751395 13 1 0 -0.514950 1.062684 2.386183 14 6 0 1.949028 0.149261 1.742811 15 1 0 1.963590 1.222905 1.776025 16 1 0 2.927413 -0.298590 1.751938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075932 0.000000 3 C 1.389322 2.121480 0.000000 4 H 2.129056 2.436149 1.076008 0.000000 5 H 2.127659 3.056670 1.074248 1.801312 0.000000 6 C 1.388426 2.119881 2.412402 3.377494 2.706972 7 H 2.125695 3.054593 2.704720 3.755265 2.556825 8 H 2.129768 2.436429 3.378583 4.250319 3.757665 9 C 2.878158 3.573569 2.678101 3.483320 2.779316 10 H 3.573433 4.423920 3.202924 4.049530 2.926813 11 C 2.677457 3.202270 2.020210 2.460475 2.390439 12 H 3.481226 4.047169 2.458555 2.638633 2.543822 13 H 2.779394 2.926852 2.391631 2.547071 3.104599 14 C 2.674570 3.195908 3.146737 4.036722 3.451007 15 H 2.771642 2.914348 3.444926 4.161374 4.022810 16 H 3.479489 4.040498 4.038836 5.002102 4.171078 6 7 8 9 10 6 C 0.000000 7 H 1.073789 0.000000 8 H 1.075891 1.800750 0.000000 9 C 2.674628 2.773143 3.478021 0.000000 10 H 3.196464 2.916784 4.039285 1.075846 0.000000 11 C 3.146280 3.444796 4.037803 1.390238 2.122369 12 H 4.036112 4.161228 5.001044 2.131391 2.439272 13 H 3.449829 4.021896 4.169351 2.127347 3.056520 14 C 2.019347 2.392253 2.456311 1.389256 2.121300 15 H 2.389429 3.105131 2.544094 2.129178 3.058012 16 H 2.458744 2.549935 2.632302 2.128779 2.435799 11 12 13 14 15 11 C 0.000000 12 H 1.076081 0.000000 13 H 1.074150 1.801154 0.000000 14 C 2.412972 3.379322 2.705450 0.000000 15 H 2.707578 3.759020 2.557562 1.074256 0.000000 16 H 3.378387 4.251496 3.755689 1.076054 1.801245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411839 -0.006443 -0.276961 2 1 0 -1.804411 -0.011052 -1.278708 3 6 0 -0.982112 1.203251 0.254254 4 1 0 -1.313143 2.119054 -0.203475 5 1 0 -0.828784 1.279388 1.314774 6 6 0 -0.971318 -1.209122 0.258979 7 1 0 -0.815666 -1.277400 1.319230 8 1 0 -1.292536 -2.131202 -0.192828 9 6 0 1.412325 0.003944 0.277821 10 1 0 1.804786 0.002946 1.279529 11 6 0 0.972914 1.210618 -0.254734 12 1 0 1.294195 2.130692 0.201548 13 1 0 0.820465 1.283217 -1.315530 14 6 0 0.980408 -1.202338 -0.259173 15 1 0 0.821591 -1.274342 -1.319182 16 1 0 1.311236 -2.120762 0.193531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902568 4.0354574 2.4719532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7722127248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619314778 A.U. after 12 cycles Convg = 0.6151D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378778 0.000537471 -0.000169867 2 1 -0.000139735 -0.000039561 0.000011411 3 6 0.000012676 -0.000171081 -0.000003645 4 1 -0.000032655 -0.000030751 0.000295041 5 1 0.000038689 0.000000849 -0.000116542 6 6 0.000455209 -0.000275591 -0.000236826 7 1 0.000135975 -0.000352644 0.000033571 8 1 0.000029992 0.000119052 0.000011657 9 6 -0.000827469 0.000625405 0.000122093 10 1 0.000026677 0.000044892 0.000028726 11 6 0.000588535 -0.000073299 -0.000101534 12 1 0.000080769 -0.000059551 -0.000106210 13 1 -0.000024493 0.000082522 0.000006876 14 6 0.000162085 -0.000370930 0.000185854 15 1 -0.000166415 -0.000088138 0.000340042 16 1 0.000038937 0.000051353 -0.000300649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827469 RMS 0.000251812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000609404 RMS 0.000114101 Search for a saddle point. Step number 29 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 14 15 17 18 19 20 21 22 24 25 26 27 28 29 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 0 0 0 0 0 Eigenvalues --- -0.06580 0.00272 0.00870 0.01222 0.01249 Eigenvalues --- 0.01460 0.01632 0.01664 0.01973 0.02082 Eigenvalues --- 0.02366 0.02516 0.02866 0.03455 0.04173 Eigenvalues --- 0.04188 0.05107 0.05376 0.06545 0.07428 Eigenvalues --- 0.07740 0.07964 0.08139 0.08520 0.09104 Eigenvalues --- 0.09872 0.10777 0.13210 0.25818 0.27810 Eigenvalues --- 0.30196 0.31152 0.31553 0.36608 0.39023 Eigenvalues --- 0.39260 0.39814 0.39916 0.40376 0.40522 Eigenvalues --- 0.43747 0.51604 Eigenvectors required to have negative eigenvalues: R12 R8 R15 D18 R18 1 0.46542 -0.31541 0.28061 0.21829 -0.19129 R3 D14 D58 R17 A12 1 -0.17152 0.15723 0.15708 0.14206 0.13942 RFO step: Lambda0=9.616169423D-09 Lambda=-1.70596262D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244879 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00003 0.00000 -0.00018 -0.00018 2.03304 R2 2.62544 0.00009 0.00000 0.00001 0.00001 2.62544 R3 2.62374 0.00057 0.00000 0.00183 0.00183 2.62558 R4 5.05966 -0.00003 0.00000 -0.00102 -0.00102 5.05864 R5 5.25229 -0.00007 0.00000 -0.00260 -0.00261 5.24969 R6 2.03336 0.00001 0.00000 -0.00002 -0.00002 2.03334 R7 2.03003 0.00000 0.00000 0.00003 0.00003 2.03006 R8 4.64600 -0.00011 0.00000 -0.00348 -0.00348 4.64252 R9 2.02917 0.00025 0.00000 0.00115 0.00115 2.03032 R10 2.03314 0.00002 0.00000 0.00027 0.00027 2.03341 R11 5.05432 0.00005 0.00000 0.00340 0.00340 5.05772 R12 3.81601 0.00011 0.00000 0.00205 0.00205 3.81806 R13 5.24048 0.00014 0.00000 0.00519 0.00519 5.24567 R14 6.57251 0.00000 0.00000 0.00315 0.00315 6.57566 R15 4.64175 0.00009 0.00000 0.00249 0.00249 4.64424 R16 2.03306 -0.00004 0.00000 0.00002 0.00002 2.03307 R17 2.62717 -0.00061 0.00000 -0.00198 -0.00198 2.62519 R18 2.62531 -0.00012 0.00000 -0.00004 -0.00004 2.62527 R19 2.03350 -0.00001 0.00000 -0.00016 -0.00016 2.03334 R20 2.02985 0.00008 0.00000 0.00022 0.00022 2.03007 R21 2.03005 -0.00008 0.00000 -0.00002 -0.00002 2.03003 R22 2.03345 0.00001 0.00000 -0.00012 -0.00012 2.03333 A1 2.06301 0.00002 0.00000 0.00021 0.00021 2.06322 A2 2.06173 0.00019 0.00000 0.00117 0.00117 2.06290 A3 1.91204 0.00000 0.00000 -0.00146 -0.00146 1.91057 A4 1.51790 -0.00002 0.00000 -0.00164 -0.00164 1.51626 A5 2.10423 -0.00023 0.00000 -0.00142 -0.00142 2.10281 A6 0.83057 0.00001 0.00000 0.00029 0.00029 0.83086 A7 1.03612 0.00003 0.00000 0.00141 0.00141 1.03753 A8 1.67895 -0.00018 0.00000 0.00016 0.00016 1.67911 A9 1.86643 -0.00012 0.00000 -0.00009 -0.00009 1.86633 A10 2.07517 0.00017 0.00000 0.00271 0.00271 2.07788 A11 2.07525 -0.00010 0.00000 -0.00090 -0.00090 2.07435 A12 2.22262 -0.00002 0.00000 0.00010 0.00010 2.22272 A13 1.98619 -0.00003 0.00000 0.00013 0.00013 1.98632 A14 1.52544 -0.00017 0.00000 -0.00571 -0.00571 1.51973 A15 1.43264 0.00009 0.00000 0.00209 0.00209 1.43473 A16 2.07397 0.00007 0.00000 0.00056 0.00056 2.07454 A17 2.07780 0.00006 0.00000 -0.00073 -0.00073 2.07706 A18 1.46320 -0.00005 0.00000 -0.00082 -0.00082 1.46238 A19 1.77695 0.00000 0.00000 0.00060 0.00059 1.77755 A20 1.98605 -0.00007 0.00000 0.00051 0.00051 1.98656 A21 1.68451 -0.00012 0.00000 -0.00150 -0.00150 1.68301 A22 1.90842 -0.00002 0.00000 0.00127 0.00127 1.90969 A23 1.68029 0.00007 0.00000 -0.00071 -0.00071 1.67958 A24 0.54010 0.00003 0.00000 0.00008 0.00008 0.54019 A25 1.51376 -0.00006 0.00000 0.00134 0.00135 1.51511 A26 1.86603 0.00011 0.00000 0.00028 0.00027 1.86631 A27 1.04046 -0.00003 0.00000 -0.00175 -0.00175 1.03871 A28 1.99229 -0.00001 0.00000 0.00228 0.00228 1.99457 A29 1.80822 0.00008 0.00000 -0.00156 -0.00156 1.80665 A30 2.06323 -0.00007 0.00000 -0.00050 -0.00050 2.06274 A31 2.06293 -0.00010 0.00000 -0.00004 -0.00004 2.06289 A32 2.10286 0.00017 0.00000 0.00045 0.00044 2.10330 A33 1.46073 0.00016 0.00000 0.00138 0.00138 1.46211 A34 2.28909 -0.00002 0.00000 -0.00172 -0.00172 2.28737 A35 2.07754 -0.00021 0.00000 -0.00092 -0.00092 2.07662 A36 2.07353 0.00012 0.00000 0.00141 0.00141 2.07494 A37 1.98596 0.00006 0.00000 0.00053 0.00053 1.98649 A38 0.93988 0.00003 0.00000 0.00148 0.00148 0.94136 A39 1.68110 0.00009 0.00000 0.00287 0.00288 1.68397 A40 1.75822 -0.00010 0.00000 -0.00358 -0.00358 1.75464 A41 1.43488 0.00015 0.00000 0.00223 0.00224 1.43712 A42 1.52115 -0.00013 0.00000 -0.00249 -0.00249 1.51866 A43 2.07781 -0.00031 0.00000 -0.00387 -0.00387 2.07394 A44 2.07476 0.00025 0.00000 0.00329 0.00329 2.07804 A45 1.98600 0.00005 0.00000 0.00041 0.00041 1.98641 D1 0.31724 -0.00008 0.00000 -0.00212 -0.00212 0.31512 D2 2.86946 -0.00001 0.00000 0.00146 0.00147 2.87092 D3 -1.61762 0.00002 0.00000 0.00377 0.00378 -1.61384 D4 3.10466 -0.00010 0.00000 -0.00200 -0.00200 3.10266 D5 -0.62631 -0.00004 0.00000 0.00159 0.00159 -0.62472 D6 1.16980 -0.00001 0.00000 0.00390 0.00390 1.17370 D7 1.91251 -0.00009 0.00000 -0.00429 -0.00429 1.90822 D8 -1.81846 -0.00003 0.00000 -0.00070 -0.00070 -1.81915 D9 -0.02235 0.00000 0.00000 0.00161 0.00161 -0.02074 D10 1.49035 -0.00010 0.00000 -0.00348 -0.00348 1.48687 D11 -2.24062 -0.00003 0.00000 0.00010 0.00011 -2.24051 D12 -0.44451 0.00000 0.00000 0.00241 0.00242 -0.44209 D13 -2.87157 -0.00008 0.00000 0.00044 0.00044 -2.87112 D14 -0.31718 0.00002 0.00000 0.00123 0.00123 -0.31595 D15 2.02450 -0.00005 0.00000 0.00001 0.00001 2.02451 D16 1.59079 0.00003 0.00000 0.00167 0.00167 1.59246 D17 0.62395 -0.00002 0.00000 0.00051 0.00051 0.62446 D18 -3.10485 0.00008 0.00000 0.00129 0.00130 -3.10356 D19 -0.76317 0.00001 0.00000 0.00008 0.00008 -0.76309 D20 -1.19688 0.00010 0.00000 0.00174 0.00174 -1.19515 D21 1.38550 -0.00003 0.00000 0.00164 0.00164 1.38715 D22 -2.34330 0.00006 0.00000 0.00243 0.00243 -2.34087 D23 -0.00161 0.00000 0.00000 0.00121 0.00121 -0.00040 D24 -0.43533 0.00008 0.00000 0.00287 0.00287 -0.43246 D25 1.74051 -0.00005 0.00000 0.00203 0.00203 1.74254 D26 -1.98829 0.00005 0.00000 0.00281 0.00281 -1.98547 D27 0.35340 -0.00002 0.00000 0.00160 0.00160 0.35499 D28 -0.08032 0.00006 0.00000 0.00326 0.00326 -0.07706 D29 -2.14026 -0.00012 0.00000 -0.00319 -0.00319 -2.14346 D30 1.98746 0.00002 0.00000 -0.00248 -0.00248 1.98498 D31 2.20940 -0.00015 0.00000 -0.00472 -0.00472 2.20468 D32 0.05393 -0.00001 0.00000 -0.00401 -0.00401 0.04993 D33 0.00310 0.00001 0.00000 -0.00232 -0.00233 0.00078 D34 -2.15236 0.00015 0.00000 -0.00162 -0.00161 -2.15398 D35 0.05086 -0.00001 0.00000 -0.00372 -0.00372 0.04714 D36 -2.13117 -0.00008 0.00000 -0.00228 -0.00228 -2.13346 D37 2.15419 -0.00007 0.00000 -0.00317 -0.00316 2.15103 D38 2.14752 -0.00004 0.00000 -0.00278 -0.00278 2.14474 D39 0.00310 0.00001 0.00000 -0.00233 -0.00233 0.00078 D40 -1.15578 0.00011 0.00000 -0.00108 -0.00109 -1.15687 D41 3.10759 0.00006 0.00000 -0.00150 -0.00150 3.10609 D42 3.01007 0.00007 0.00000 -0.00136 -0.00136 3.00871 D43 0.99026 0.00002 0.00000 -0.00178 -0.00178 0.98848 D44 3.08746 -0.00019 0.00000 -0.00774 -0.00774 3.07972 D45 -0.00161 0.00000 0.00000 0.00121 0.00121 -0.00040 D46 2.33890 0.00000 0.00000 -0.00030 -0.00030 2.33860 D47 -1.39138 -0.00003 0.00000 0.00173 0.00174 -1.38964 D48 -0.35834 -0.00004 0.00000 0.00192 0.00192 -0.35643 D49 1.98217 -0.00003 0.00000 0.00041 0.00041 1.98258 D50 -1.74811 -0.00006 0.00000 0.00244 0.00244 -1.74567 D51 0.19889 0.00001 0.00000 0.00170 0.00170 0.20059 D52 2.53941 0.00001 0.00000 0.00019 0.00019 2.53960 D53 -1.19088 -0.00002 0.00000 0.00223 0.00223 -1.18865 D54 -2.02484 0.00000 0.00000 0.00034 0.00034 -2.02450 D55 0.31567 0.00000 0.00000 -0.00117 -0.00117 0.31450 D56 2.86858 -0.00003 0.00000 0.00087 0.00087 2.86944 D57 0.76300 -0.00001 0.00000 0.00005 0.00005 0.76305 D58 3.10351 0.00000 0.00000 -0.00146 -0.00146 3.10205 D59 -0.62677 -0.00003 0.00000 0.00058 0.00058 -0.62619 D60 2.23763 0.00011 0.00000 0.00380 0.00380 2.24142 D61 -1.48983 0.00010 0.00000 0.00362 0.00362 -1.48621 D62 -2.87468 0.00008 0.00000 0.00430 0.00430 -2.87039 D63 -0.31896 0.00007 0.00000 0.00412 0.00412 -0.31484 D64 0.62060 0.00008 0.00000 0.00468 0.00468 0.62528 D65 -3.10686 0.00007 0.00000 0.00450 0.00450 -3.10236 D66 -0.02786 0.00000 0.00000 0.00207 0.00207 -0.02579 D67 -1.92261 -0.00001 0.00000 0.00240 0.00240 -1.92021 D68 1.77963 -0.00001 0.00000 0.00015 0.00015 1.77978 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.010209 0.001800 NO RMS Displacement 0.002449 0.001200 NO Predicted change in Energy=-8.530805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199244 0.526377 -0.246131 2 1 0 0.089715 1.580697 -0.430098 3 6 0 -0.857209 -0.149251 0.351913 4 1 0 -1.834751 0.300364 0.346924 5 1 0 -0.873446 -1.222746 0.314719 6 6 0 1.482675 -0.004991 -0.216558 7 1 0 1.604756 -1.070099 -0.287060 8 1 0 2.289510 0.554978 -0.656216 9 6 0 0.893223 -0.529158 2.340992 10 1 0 1.003481 -1.583480 2.524608 11 6 0 -0.390469 0.001052 2.311631 12 1 0 -1.196713 -0.560695 2.750018 13 1 0 -0.513956 1.065737 2.384040 14 6 0 1.949441 0.146995 1.743334 15 1 0 1.965106 1.220451 1.781427 16 1 0 2.927175 -0.302194 1.748094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075839 0.000000 3 C 1.389325 2.121539 0.000000 4 H 2.130712 2.438563 1.075996 0.000000 5 H 2.127122 3.056423 1.074262 1.801391 0.000000 6 C 1.389396 2.121401 2.412266 3.378767 2.704901 7 H 2.127411 3.056555 2.705092 3.756370 2.554785 8 H 2.130304 2.437688 3.378476 4.252134 3.755969 9 C 2.879057 3.574360 2.676709 3.479404 2.776322 10 H 3.574254 4.424621 3.199966 4.043110 2.921745 11 C 2.676916 3.200458 2.020131 2.456748 2.391361 12 H 3.479559 4.043958 2.456716 2.631231 2.544307 13 H 2.778015 2.923864 2.392396 2.545611 3.106201 14 C 2.676769 3.199670 3.146601 4.036533 3.447582 15 H 2.776869 2.921936 3.447471 4.164526 4.022166 16 H 3.479234 4.042397 4.036616 5.000229 4.164937 6 7 8 9 10 6 C 0.000000 7 H 1.074397 0.000000 8 H 1.076033 1.801677 0.000000 9 C 2.676428 2.775888 3.479687 0.000000 10 H 3.199256 2.920713 4.042835 1.075856 0.000000 11 C 3.146497 3.446953 4.036984 1.389191 2.121132 12 H 4.035901 4.163120 5.000091 2.129819 2.436751 13 H 3.449073 4.023123 4.166948 2.127369 3.056261 14 C 2.020432 2.392200 2.457628 1.389235 2.121267 15 H 2.392988 3.107267 2.547586 2.126776 3.055989 16 H 2.456576 2.545647 2.630982 2.130728 2.438292 11 12 13 14 15 11 C 0.000000 12 H 1.075998 0.000000 13 H 1.074265 1.801493 0.000000 14 C 2.412352 3.378243 2.706090 0.000000 15 H 2.704955 3.756028 2.555940 1.074246 0.000000 16 H 3.378801 4.251720 3.757266 1.075990 1.801425 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 1.412613 0.000786 0.277812 2 1 0 1.805000 0.000487 1.279542 3 6 0 0.976227 1.206816 -0.256307 4 1 0 1.298903 2.126986 0.198593 5 1 0 0.821653 1.278299 -1.316984 6 6 0 0.977668 -1.205449 -0.257202 7 1 0 0.822871 -1.276485 -1.318013 8 1 0 1.302609 -2.125146 0.197132 9 6 0 -1.412367 -0.001050 -0.277569 10 1 0 -1.804597 -0.001540 -1.279378 11 6 0 -0.977771 1.205559 0.256353 12 1 0 -1.301964 2.124490 -0.199977 13 1 0 -0.824528 1.278432 1.317132 14 6 0 -0.976198 -1.206793 0.257142 15 1 0 -0.822350 -1.277507 1.317960 16 1 0 -1.298625 -2.127228 -0.197385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908079 4.0339411 2.4717625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7618075139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619321955 A.U. after 14 cycles Convg = 0.7195D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031670 -0.000066302 -0.000003538 2 1 -0.000009659 0.000000629 0.000019642 3 6 0.000048718 -0.000079144 0.000045378 4 1 0.000037844 0.000048043 -0.000048188 5 1 -0.000023551 0.000011306 -0.000035016 6 6 -0.000101763 -0.000023790 -0.000033874 7 1 0.000001887 0.000122268 -0.000005416 8 1 -0.000011417 -0.000009507 0.000046678 9 6 0.000145213 -0.000138882 0.000058176 10 1 -0.000008028 -0.000012909 -0.000048929 11 6 -0.000064590 0.000047029 0.000065810 12 1 -0.000016061 0.000027340 0.000015980 13 1 0.000005900 -0.000010373 -0.000045381 14 6 -0.000033245 0.000116124 -0.000020676 15 1 0.000036393 0.000018016 -0.000091076 16 1 -0.000039312 -0.000049846 0.000080429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145213 RMS 0.000055907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095714 RMS 0.000024555 Search for a saddle point. Step number 30 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 14 15 17 18 19 20 21 22 24 25 26 27 28 29 30 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 0 0 0 0 0 0 Eigenvalues --- -0.06510 0.00073 0.00873 0.01247 0.01305 Eigenvalues --- 0.01449 0.01642 0.01681 0.01924 0.02071 Eigenvalues --- 0.02367 0.02529 0.02942 0.03617 0.04105 Eigenvalues --- 0.04269 0.05099 0.05573 0.06602 0.07433 Eigenvalues --- 0.07754 0.08024 0.08170 0.08544 0.09158 Eigenvalues --- 0.09865 0.10767 0.13437 0.26057 0.27881 Eigenvalues --- 0.30238 0.31170 0.31698 0.36732 0.39023 Eigenvalues --- 0.39273 0.39815 0.39925 0.40377 0.40524 Eigenvalues --- 0.43813 0.51656 Eigenvectors required to have negative eigenvalues: R12 R8 R15 D18 R18 1 0.46787 -0.32486 0.29875 0.20512 -0.18990 R3 D58 D14 R17 A12 1 -0.16698 0.15425 0.14625 0.13908 0.13657 RFO step: Lambda0=2.211273553D-09 Lambda=-2.55528194D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00344662 RMS(Int)= 0.00001033 Iteration 2 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00000 0.00000 0.00003 0.00003 2.03307 R2 2.62544 -0.00004 0.00000 -0.00040 -0.00040 2.62505 R3 2.62558 -0.00010 0.00000 -0.00051 -0.00052 2.62506 R4 5.05864 0.00001 0.00000 -0.00265 -0.00265 5.05598 R5 5.24969 0.00000 0.00000 -0.01125 -0.01126 5.23843 R6 2.03334 -0.00001 0.00000 -0.00006 -0.00006 2.03328 R7 2.03006 -0.00001 0.00000 -0.00014 -0.00014 2.02992 R8 4.64252 0.00003 0.00000 0.00187 0.00187 4.64439 R9 2.03032 -0.00009 0.00000 -0.00073 -0.00072 2.02959 R10 2.03341 -0.00001 0.00000 -0.00005 -0.00005 2.03336 R11 5.05772 0.00001 0.00000 0.00500 0.00500 5.06271 R12 3.81806 0.00000 0.00000 0.00169 0.00169 3.81975 R13 5.24567 -0.00002 0.00000 0.01055 0.01055 5.25622 R14 6.57566 -0.00001 0.00000 0.00287 0.00286 6.57852 R15 4.64424 -0.00002 0.00000 0.00028 0.00028 4.64453 R16 2.03307 0.00000 0.00000 -0.00006 -0.00006 2.03301 R17 2.62519 0.00008 0.00000 0.00023 0.00023 2.62542 R18 2.62527 0.00000 0.00000 0.00018 0.00019 2.62546 R19 2.03334 -0.00001 0.00000 -0.00004 -0.00004 2.03330 R20 2.03007 -0.00002 0.00000 -0.00014 -0.00013 2.02993 R21 2.03003 0.00002 0.00000 -0.00002 -0.00002 2.03001 R22 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03332 A1 2.06322 -0.00001 0.00000 -0.00102 -0.00102 2.06220 A2 2.06290 -0.00001 0.00000 0.00008 0.00008 2.06298 A3 1.91057 -0.00001 0.00000 -0.00379 -0.00380 1.90678 A4 1.51626 -0.00001 0.00000 -0.00438 -0.00438 1.51188 A5 2.10281 0.00003 0.00000 0.00085 0.00084 2.10365 A6 0.83086 0.00000 0.00000 0.00158 0.00157 0.83243 A7 1.03753 0.00000 0.00000 0.00371 0.00371 1.04124 A8 1.67911 0.00002 0.00000 0.00176 0.00176 1.68087 A9 1.86633 0.00001 0.00000 0.00031 0.00030 1.86663 A10 2.07788 -0.00007 0.00000 -0.00146 -0.00146 2.07642 A11 2.07435 0.00002 0.00000 0.00093 0.00093 2.07528 A12 2.22272 0.00000 0.00000 -0.00210 -0.00211 2.22060 A13 1.98632 0.00003 0.00000 0.00087 0.00087 1.98719 A14 1.51973 0.00004 0.00000 -0.00189 -0.00189 1.51784 A15 1.43473 0.00001 0.00000 0.00412 0.00412 1.43885 A16 2.07454 0.00000 0.00000 0.00063 0.00063 2.07517 A17 2.07706 -0.00002 0.00000 -0.00048 -0.00048 2.07658 A18 1.46238 0.00001 0.00000 -0.00144 -0.00145 1.46094 A19 1.77755 -0.00001 0.00000 0.00057 0.00055 1.77810 A20 1.98656 0.00002 0.00000 0.00008 0.00008 1.98664 A21 1.68301 0.00002 0.00000 -0.00025 -0.00025 1.68276 A22 1.90969 -0.00001 0.00000 0.00281 0.00281 1.91250 A23 1.67958 -0.00002 0.00000 -0.00152 -0.00152 1.67806 A24 0.54019 -0.00001 0.00000 -0.00021 -0.00021 0.53998 A25 1.51511 0.00001 0.00000 0.00358 0.00358 1.51869 A26 1.86631 -0.00003 0.00000 -0.00008 -0.00009 1.86622 A27 1.03871 0.00000 0.00000 -0.00322 -0.00322 1.03549 A28 1.99457 -0.00001 0.00000 0.00429 0.00428 1.99886 A29 1.80665 -0.00002 0.00000 -0.00284 -0.00284 1.80381 A30 2.06274 0.00002 0.00000 0.00044 0.00044 2.06318 A31 2.06289 0.00002 0.00000 0.00052 0.00052 2.06341 A32 2.10330 -0.00005 0.00000 -0.00082 -0.00083 2.10248 A33 1.46211 -0.00001 0.00000 0.00121 0.00120 1.46331 A34 2.28737 -0.00001 0.00000 0.00081 0.00080 2.28818 A35 2.07662 0.00003 0.00000 0.00211 0.00211 2.07873 A36 2.07494 -0.00002 0.00000 -0.00069 -0.00069 2.07426 A37 1.98649 0.00000 0.00000 -0.00038 -0.00038 1.98611 A38 0.94136 0.00000 0.00000 0.00008 0.00007 0.94143 A39 1.68397 -0.00002 0.00000 -0.00204 -0.00204 1.68193 A40 1.75464 0.00002 0.00000 0.00091 0.00091 1.75555 A41 1.43712 -0.00004 0.00000 -0.00478 -0.00478 1.43234 A42 1.51866 0.00004 0.00000 0.00368 0.00368 1.52234 A43 2.07394 0.00008 0.00000 0.00158 0.00158 2.07552 A44 2.07804 -0.00008 0.00000 -0.00216 -0.00216 2.07588 A45 1.98641 0.00001 0.00000 0.00022 0.00022 1.98663 D1 0.31512 0.00001 0.00000 0.00197 0.00198 0.31710 D2 2.87092 -0.00002 0.00000 0.00290 0.00290 2.87383 D3 -1.61384 0.00001 0.00000 0.00820 0.00820 -1.60564 D4 3.10266 0.00001 0.00000 0.00170 0.00170 3.10435 D5 -0.62472 -0.00002 0.00000 0.00262 0.00262 -0.62210 D6 1.17370 0.00001 0.00000 0.00793 0.00792 1.18162 D7 1.90822 0.00000 0.00000 -0.00179 -0.00179 1.90643 D8 -1.81915 -0.00002 0.00000 -0.00086 -0.00086 -1.82002 D9 -0.02074 0.00000 0.00000 0.00444 0.00443 -0.01630 D10 1.48687 0.00001 0.00000 -0.00031 -0.00031 1.48656 D11 -2.24051 -0.00002 0.00000 0.00061 0.00062 -2.23990 D12 -0.44209 0.00001 0.00000 0.00592 0.00591 -0.43618 D13 -2.87112 0.00000 0.00000 0.00172 0.00172 -2.86940 D14 -0.31595 0.00000 0.00000 0.00217 0.00218 -0.31378 D15 2.02451 0.00000 0.00000 -0.00097 -0.00097 2.02354 D16 1.59246 -0.00002 0.00000 0.00144 0.00145 1.59390 D17 0.62446 0.00000 0.00000 0.00222 0.00222 0.62668 D18 -3.10356 0.00000 0.00000 0.00267 0.00268 -3.10088 D19 -0.76309 -0.00001 0.00000 -0.00048 -0.00047 -0.76356 D20 -1.19515 -0.00002 0.00000 0.00194 0.00195 -1.19320 D21 1.38715 0.00001 0.00000 0.00509 0.00509 1.39224 D22 -2.34087 0.00001 0.00000 0.00555 0.00555 -2.33532 D23 -0.00040 0.00000 0.00000 0.00240 0.00240 0.00200 D24 -0.43246 -0.00001 0.00000 0.00481 0.00482 -0.42764 D25 1.74254 0.00001 0.00000 0.00673 0.00673 1.74927 D26 -1.98547 0.00001 0.00000 0.00718 0.00718 -1.97829 D27 0.35499 0.00000 0.00000 0.00404 0.00403 0.35903 D28 -0.07706 -0.00001 0.00000 0.00645 0.00645 -0.07061 D29 -2.14346 0.00001 0.00000 -0.00422 -0.00422 -2.14768 D30 1.98498 -0.00002 0.00000 -0.00871 -0.00871 1.97626 D31 2.20468 0.00001 0.00000 -0.00608 -0.00608 2.19860 D32 0.04993 -0.00001 0.00000 -0.01057 -0.01057 0.03935 D33 0.00078 0.00000 0.00000 -0.00462 -0.00462 -0.00385 D34 -2.15398 -0.00003 0.00000 -0.00911 -0.00912 -2.16309 D35 0.04714 -0.00001 0.00000 -0.01006 -0.01005 0.03709 D36 -2.13346 0.00004 0.00000 -0.00543 -0.00543 -2.13888 D37 2.15103 0.00002 0.00000 -0.00616 -0.00615 2.14488 D38 2.14474 0.00001 0.00000 -0.00386 -0.00386 2.14088 D39 0.00078 0.00000 0.00000 -0.00462 -0.00462 -0.00384 D40 -1.15687 -0.00003 0.00000 -0.00736 -0.00736 -1.16423 D41 3.10609 -0.00003 0.00000 -0.00725 -0.00725 3.09884 D42 3.00871 -0.00003 0.00000 -0.00809 -0.00809 3.00061 D43 0.98848 -0.00004 0.00000 -0.00798 -0.00798 0.98050 D44 3.07972 0.00004 0.00000 -0.01107 -0.01107 3.06865 D45 -0.00040 0.00000 0.00000 0.00240 0.00240 0.00199 D46 2.33860 -0.00001 0.00000 0.00499 0.00499 2.34359 D47 -1.38964 0.00001 0.00000 0.00678 0.00679 -1.38286 D48 -0.35643 0.00002 0.00000 0.00422 0.00422 -0.35220 D49 1.98258 0.00001 0.00000 0.00681 0.00681 1.98939 D50 -1.74567 0.00003 0.00000 0.00861 0.00861 -1.73706 D51 0.20059 0.00000 0.00000 0.00347 0.00346 0.20405 D52 2.53960 -0.00001 0.00000 0.00606 0.00605 2.54565 D53 -1.18865 0.00001 0.00000 0.00785 0.00785 -1.18080 D54 -2.02450 0.00002 0.00000 -0.00015 -0.00015 -2.02465 D55 0.31450 0.00001 0.00000 0.00244 0.00244 0.31694 D56 2.86944 0.00002 0.00000 0.00423 0.00424 2.87368 D57 0.76305 0.00000 0.00000 0.00040 0.00040 0.76344 D58 3.10205 -0.00001 0.00000 0.00299 0.00299 3.10504 D59 -0.62619 0.00001 0.00000 0.00479 0.00479 -0.62141 D60 2.24142 -0.00002 0.00000 0.00032 0.00032 2.24174 D61 -1.48621 -0.00002 0.00000 -0.00027 -0.00027 -1.48649 D62 -2.87039 -0.00003 0.00000 0.00231 0.00231 -2.86808 D63 -0.31484 -0.00003 0.00000 0.00172 0.00172 -0.31312 D64 0.62528 -0.00002 0.00000 0.00177 0.00177 0.62705 D65 -3.10236 -0.00001 0.00000 0.00118 0.00118 -3.10118 D66 -0.02579 0.00001 0.00000 0.00543 0.00544 -0.02034 D67 -1.92021 0.00000 0.00000 0.00047 0.00048 -1.91973 D68 1.77978 -0.00001 0.00000 -0.00109 -0.00108 1.77869 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.014539 0.001800 NO RMS Displacement 0.003447 0.001200 NO Predicted change in Energy=-1.276401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197875 0.525651 -0.245506 2 1 0 0.085198 1.580042 -0.427240 3 6 0 -0.856910 -0.152971 0.351604 4 1 0 -1.835120 0.295099 0.345244 5 1 0 -0.870496 -1.226466 0.315473 6 6 0 1.482567 -0.002028 -0.217490 7 1 0 1.608362 -1.066059 -0.291788 8 1 0 2.287639 0.562420 -0.654584 9 6 0 0.892355 -0.529817 2.341909 10 1 0 1.000503 -1.584102 2.526796 11 6 0 -0.390149 0.003535 2.311834 12 1 0 -1.198832 -0.553001 2.752311 13 1 0 -0.510089 1.068898 2.378990 14 6 0 1.949725 0.144218 1.743664 15 1 0 1.969555 1.217598 1.781695 16 1 0 2.925601 -0.308981 1.748729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389115 2.120731 0.000000 4 H 2.129603 2.436274 1.075965 0.000000 5 H 2.127447 3.056381 1.074189 1.801817 0.000000 6 C 1.389123 2.121222 2.412427 3.378165 2.705587 7 H 2.127242 3.056179 2.706520 3.757144 2.557193 8 H 2.129744 2.436799 3.378223 4.250678 3.756986 9 C 2.879415 3.573681 2.676426 3.479407 2.774780 10 H 3.575042 4.424468 3.198372 4.041203 2.918645 11 C 2.675512 3.195912 2.021104 2.457727 2.393552 12 H 3.478676 4.038335 2.457708 2.630229 2.549419 13 H 2.772059 2.913857 2.392393 2.547664 3.107522 14 C 2.677922 3.201699 3.146959 4.037746 3.445599 15 H 2.779781 2.926015 3.451453 4.170126 4.023574 16 H 3.480527 4.046126 4.035305 4.999914 4.160091 6 7 8 9 10 6 C 0.000000 7 H 1.074014 0.000000 8 H 1.076009 1.801384 0.000000 9 C 2.679073 2.781471 3.481202 0.000000 10 H 3.204129 2.929552 4.047895 1.075823 0.000000 11 C 3.147153 3.452090 4.035163 1.389311 2.121488 12 H 4.038959 4.172542 5.000658 2.131204 2.439489 13 H 3.443729 4.022304 4.157689 2.126996 3.056492 14 C 2.021324 2.392565 2.457778 1.389335 2.121652 15 H 2.391942 3.105622 2.542811 2.127830 3.056757 16 H 2.458167 2.544012 2.634814 2.129488 2.436662 11 12 13 14 15 11 C 0.000000 12 H 1.075974 0.000000 13 H 1.074195 1.801192 0.000000 14 C 2.411974 3.378890 2.703582 0.000000 15 H 2.706142 3.757100 2.554899 1.074237 0.000000 16 H 3.377714 4.251784 3.754962 1.075987 1.801542 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 -1.412284 -0.000967 0.277638 2 1 0 -1.803208 -0.003751 1.279952 3 6 0 -0.976839 -1.205778 -0.259446 4 1 0 -1.301368 -2.126030 0.193895 5 1 0 -0.820782 -1.275260 -1.319965 6 6 0 -0.978307 1.206643 -0.254345 7 1 0 -0.826485 1.281921 -1.314906 8 1 0 -1.301275 2.124633 0.204763 9 6 0 1.413023 -0.001007 -0.277947 10 1 0 1.805833 -0.003352 -1.279491 11 6 0 0.976591 -1.205667 0.259181 12 1 0 1.300478 -2.127480 -0.191463 13 1 0 0.819143 -1.273502 1.319606 14 6 0 0.977952 1.206301 0.254380 15 1 0 0.825243 1.281385 1.315053 16 1 0 1.301606 2.124286 -0.204208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910121 4.0319001 2.4711577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7455482517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619319688 A.U. after 13 cycles Convg = 0.4252D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007316 0.000010574 -0.000055835 2 1 0.000027557 0.000001967 -0.000033069 3 6 -0.000024766 0.000147846 0.000073236 4 1 -0.000049516 -0.000058013 0.000061841 5 1 -0.000023120 -0.000010770 -0.000019342 6 6 0.000085552 0.000108296 0.000074985 7 1 -0.000009869 -0.000169707 0.000028432 8 1 0.000015439 -0.000046911 -0.000004902 9 6 -0.000143755 0.000205757 -0.000068976 10 1 0.000006665 0.000000147 -0.000032036 11 6 -0.000027292 -0.000019379 -0.000086884 12 1 0.000080282 -0.000115579 -0.000006564 13 1 -0.000012106 0.000027654 0.000065056 14 6 0.000070954 -0.000140598 0.000023332 15 1 -0.000065026 -0.000019877 0.000025121 16 1 0.000061686 0.000078593 -0.000044396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205757 RMS 0.000071520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132244 RMS 0.000030488 Search for a saddle point. Step number 31 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 14 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 0 0 0 0 0 0 0 Eigenvalues --- -0.06368 0.00299 0.00883 0.01256 0.01302 Eigenvalues --- 0.01433 0.01630 0.01674 0.01916 0.02059 Eigenvalues --- 0.02366 0.02522 0.02934 0.03648 0.04007 Eigenvalues --- 0.04264 0.05088 0.05577 0.06636 0.07432 Eigenvalues --- 0.07770 0.08038 0.08171 0.08541 0.09235 Eigenvalues --- 0.09866 0.10797 0.13440 0.26157 0.27947 Eigenvalues --- 0.30251 0.31171 0.31774 0.36796 0.39023 Eigenvalues --- 0.39281 0.39815 0.39926 0.40377 0.40526 Eigenvalues --- 0.43844 0.51662 Eigenvectors required to have negative eigenvalues: R12 R8 R15 D18 R18 1 0.47081 -0.32431 0.30966 0.19682 -0.18889 R3 D58 D14 R17 A12 1 -0.16432 0.15345 0.14138 0.13631 0.13386 RFO step: Lambda0=1.344650453D-09 Lambda=-5.61069178D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00292889 RMS(Int)= 0.00000711 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62505 0.00007 0.00000 0.00035 0.00035 2.62540 R3 2.62506 0.00010 0.00000 0.00028 0.00028 2.62535 R4 5.05598 -0.00002 0.00000 0.00212 0.00212 5.05810 R5 5.23843 0.00001 0.00000 0.00894 0.00894 5.24737 R6 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R7 2.02992 0.00001 0.00000 0.00010 0.00010 2.03002 R8 4.64439 -0.00004 0.00000 -0.00138 -0.00138 4.64302 R9 2.02959 0.00013 0.00000 0.00040 0.00040 2.02999 R10 2.03336 0.00000 0.00000 -0.00004 -0.00004 2.03332 R11 5.06271 -0.00003 0.00000 -0.00454 -0.00455 5.05817 R12 3.81975 -0.00001 0.00000 -0.00182 -0.00183 3.81792 R13 5.25622 0.00000 0.00000 -0.00895 -0.00895 5.24727 R14 6.57852 -0.00002 0.00000 -0.00329 -0.00330 6.57522 R15 4.64453 0.00000 0.00000 -0.00144 -0.00143 4.64309 R16 2.03301 0.00000 0.00000 0.00005 0.00005 2.03306 R17 2.62542 -0.00008 0.00000 -0.00006 -0.00006 2.62536 R18 2.62546 0.00002 0.00000 -0.00011 -0.00010 2.62536 R19 2.03330 0.00001 0.00000 0.00006 0.00006 2.03336 R20 2.02993 0.00003 0.00000 0.00009 0.00009 2.03003 R21 2.03001 -0.00002 0.00000 0.00001 0.00001 2.03002 R22 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 A1 2.06220 0.00001 0.00000 0.00061 0.00062 2.06282 A2 2.06298 0.00000 0.00000 -0.00012 -0.00012 2.06286 A3 1.90678 0.00002 0.00000 0.00290 0.00290 1.90968 A4 1.51188 0.00001 0.00000 0.00336 0.00336 1.51525 A5 2.10365 -0.00002 0.00000 -0.00054 -0.00055 2.10310 A6 0.83243 -0.00002 0.00000 -0.00133 -0.00133 0.83110 A7 1.04124 -0.00001 0.00000 -0.00315 -0.00315 1.03808 A8 1.68087 -0.00002 0.00000 -0.00149 -0.00149 1.67938 A9 1.86663 -0.00001 0.00000 -0.00028 -0.00029 1.86635 A10 2.07642 0.00009 0.00000 0.00052 0.00051 2.07693 A11 2.07528 -0.00003 0.00000 -0.00061 -0.00061 2.07468 A12 2.22060 0.00001 0.00000 0.00175 0.00173 2.22234 A13 1.98719 -0.00005 0.00000 -0.00067 -0.00067 1.98652 A14 1.51784 -0.00005 0.00000 0.00213 0.00212 1.51997 A15 1.43885 0.00000 0.00000 -0.00301 -0.00301 1.43584 A16 2.07517 0.00000 0.00000 -0.00038 -0.00037 2.07480 A17 2.07658 0.00004 0.00000 0.00051 0.00051 2.07709 A18 1.46094 -0.00002 0.00000 0.00128 0.00128 1.46222 A19 1.77810 0.00001 0.00000 -0.00039 -0.00040 1.77770 A20 1.98664 -0.00003 0.00000 -0.00018 -0.00018 1.98646 A21 1.68276 -0.00002 0.00000 0.00033 0.00033 1.68309 A22 1.91250 -0.00001 0.00000 -0.00285 -0.00285 1.90965 A23 1.67806 0.00003 0.00000 0.00129 0.00129 1.67935 A24 0.53998 0.00002 0.00000 0.00021 0.00021 0.54019 A25 1.51869 -0.00003 0.00000 -0.00348 -0.00348 1.51521 A26 1.86622 0.00004 0.00000 0.00014 0.00013 1.86635 A27 1.03549 0.00001 0.00000 0.00263 0.00263 1.03812 A28 1.99886 -0.00002 0.00000 -0.00401 -0.00401 1.99485 A29 1.80381 0.00004 0.00000 0.00246 0.00246 1.80627 A30 2.06318 -0.00003 0.00000 -0.00033 -0.00033 2.06285 A31 2.06341 -0.00004 0.00000 -0.00058 -0.00058 2.06283 A32 2.10248 0.00007 0.00000 0.00063 0.00063 2.10310 A33 1.46331 0.00000 0.00000 -0.00107 -0.00108 1.46224 A34 2.28818 0.00002 0.00000 -0.00047 -0.00048 2.28770 A35 2.07873 -0.00004 0.00000 -0.00170 -0.00170 2.07703 A36 2.07426 0.00001 0.00000 0.00047 0.00047 2.07473 A37 1.98611 0.00001 0.00000 0.00036 0.00036 1.98647 A38 0.94143 -0.00001 0.00000 -0.00020 -0.00020 0.94123 A39 1.68193 0.00000 0.00000 0.00114 0.00114 1.68308 A40 1.75555 0.00000 0.00000 -0.00027 -0.00027 1.75528 A41 1.43234 0.00003 0.00000 0.00325 0.00325 1.43560 A42 1.52234 -0.00003 0.00000 -0.00258 -0.00257 1.51977 A43 2.07552 -0.00007 0.00000 -0.00073 -0.00073 2.07479 A44 2.07588 0.00009 0.00000 0.00123 0.00123 2.07711 A45 1.98663 -0.00001 0.00000 -0.00013 -0.00013 1.98650 D1 0.31710 -0.00001 0.00000 -0.00143 -0.00143 0.31567 D2 2.87383 0.00000 0.00000 -0.00306 -0.00306 2.87077 D3 -1.60564 -0.00002 0.00000 -0.00671 -0.00672 -1.61236 D4 3.10435 -0.00002 0.00000 -0.00161 -0.00162 3.10274 D5 -0.62210 -0.00002 0.00000 -0.00324 -0.00324 -0.62534 D6 1.18162 -0.00004 0.00000 -0.00690 -0.00690 1.17471 D7 1.90643 0.00000 0.00000 0.00154 0.00154 1.90797 D8 -1.82002 0.00000 0.00000 -0.00009 -0.00009 -1.82011 D9 -0.01630 -0.00002 0.00000 -0.00375 -0.00375 -0.02005 D10 1.48656 -0.00001 0.00000 0.00022 0.00022 1.48678 D11 -2.23990 -0.00001 0.00000 -0.00141 -0.00141 -2.24130 D12 -0.43618 -0.00003 0.00000 -0.00506 -0.00507 -0.44125 D13 -2.86940 -0.00001 0.00000 -0.00161 -0.00162 -2.87102 D14 -0.31378 -0.00001 0.00000 -0.00176 -0.00176 -0.31553 D15 2.02354 0.00001 0.00000 0.00047 0.00047 2.02401 D16 1.59390 0.00001 0.00000 -0.00163 -0.00163 1.59227 D17 0.62668 0.00000 0.00000 -0.00158 -0.00158 0.62510 D18 -3.10088 0.00000 0.00000 -0.00172 -0.00172 -3.10260 D19 -0.76356 0.00002 0.00000 0.00051 0.00051 -0.76306 D20 -1.19320 0.00002 0.00000 -0.00160 -0.00159 -1.19479 D21 1.39224 -0.00002 0.00000 -0.00408 -0.00408 1.38816 D22 -2.33532 -0.00002 0.00000 -0.00422 -0.00422 -2.33954 D23 0.00200 -0.00001 0.00000 -0.00200 -0.00200 0.00000 D24 -0.42764 0.00000 0.00000 -0.00410 -0.00410 -0.43174 D25 1.74927 -0.00002 0.00000 -0.00541 -0.00541 1.74386 D26 -1.97829 -0.00002 0.00000 -0.00555 -0.00555 -1.98384 D27 0.35903 0.00000 0.00000 -0.00333 -0.00333 0.35570 D28 -0.07061 0.00000 0.00000 -0.00543 -0.00543 -0.07604 D29 -2.14768 0.00001 0.00000 0.00368 0.00367 -2.14400 D30 1.97626 0.00004 0.00000 0.00732 0.00732 1.98358 D31 2.19860 0.00001 0.00000 0.00532 0.00532 2.20392 D32 0.03935 0.00004 0.00000 0.00897 0.00896 0.04832 D33 -0.00385 0.00001 0.00000 0.00385 0.00385 0.00000 D34 -2.16309 0.00005 0.00000 0.00749 0.00749 -2.15560 D35 0.03709 0.00004 0.00000 0.00850 0.00851 0.04560 D36 -2.13888 -0.00004 0.00000 0.00512 0.00512 -2.13376 D37 2.14488 0.00001 0.00000 0.00581 0.00581 2.15069 D38 2.14088 -0.00001 0.00000 0.00308 0.00308 2.14396 D39 -0.00384 0.00001 0.00000 0.00384 0.00384 0.00000 D40 -1.16423 0.00003 0.00000 0.00582 0.00582 -1.15841 D41 3.09884 0.00004 0.00000 0.00571 0.00571 3.10456 D42 3.00061 0.00003 0.00000 0.00622 0.00622 3.00683 D43 0.98050 0.00005 0.00000 0.00611 0.00611 0.98661 D44 3.06865 -0.00001 0.00000 0.00939 0.00939 3.07804 D45 0.00199 -0.00001 0.00000 -0.00199 -0.00199 0.00000 D46 2.34359 0.00001 0.00000 -0.00395 -0.00395 2.33964 D47 -1.38286 -0.00001 0.00000 -0.00542 -0.00542 -1.38828 D48 -0.35220 -0.00004 0.00000 -0.00347 -0.00347 -0.35568 D49 1.98939 -0.00002 0.00000 -0.00543 -0.00543 1.98396 D50 -1.73706 -0.00004 0.00000 -0.00690 -0.00690 -1.74396 D51 0.20405 -0.00001 0.00000 -0.00278 -0.00279 0.20126 D52 2.54565 0.00001 0.00000 -0.00474 -0.00474 2.54091 D53 -1.18080 -0.00002 0.00000 -0.00621 -0.00621 -1.18701 D54 -2.02465 -0.00001 0.00000 0.00071 0.00071 -2.02394 D55 0.31694 0.00001 0.00000 -0.00124 -0.00124 0.31570 D56 2.87368 -0.00002 0.00000 -0.00272 -0.00271 2.87097 D57 0.76344 0.00000 0.00000 -0.00032 -0.00032 0.76312 D58 3.10504 0.00002 0.00000 -0.00227 -0.00228 3.10277 D59 -0.62141 -0.00001 0.00000 -0.00375 -0.00375 -0.62515 D60 2.24174 0.00000 0.00000 -0.00074 -0.00074 2.24100 D61 -1.48649 0.00001 0.00000 -0.00011 -0.00011 -1.48659 D62 -2.86808 -0.00001 0.00000 -0.00302 -0.00302 -2.87110 D63 -0.31312 0.00000 0.00000 -0.00239 -0.00239 -0.31551 D64 0.62705 -0.00002 0.00000 -0.00204 -0.00204 0.62501 D65 -3.10118 -0.00001 0.00000 -0.00140 -0.00140 -3.10258 D66 -0.02034 -0.00002 0.00000 -0.00462 -0.00462 -0.02496 D67 -1.91973 -0.00001 0.00000 -0.00060 -0.00060 -1.92033 D68 1.77869 0.00002 0.00000 0.00072 0.00072 1.77942 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.012277 0.001800 NO RMS Displacement 0.002929 0.001200 NO Predicted change in Energy=-2.804641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198990 0.525992 -0.245946 2 1 0 0.088900 1.580367 -0.429315 3 6 0 -0.857255 -0.149985 0.352019 4 1 0 -1.834584 0.300080 0.346430 5 1 0 -0.873743 -1.223445 0.314469 6 6 0 1.482617 -0.004590 -0.216543 7 1 0 1.605597 -1.069376 -0.287719 8 1 0 2.289220 0.556244 -0.655413 9 6 0 0.893221 -0.529259 2.341168 10 1 0 1.003286 -1.583644 2.524491 11 6 0 -0.390410 0.001335 2.311729 12 1 0 -1.196987 -0.559498 2.750691 13 1 0 -0.513318 1.066141 2.383009 14 6 0 1.949482 0.146733 1.743300 15 1 0 1.965923 1.220200 1.780578 16 1 0 2.926845 -0.303257 1.748691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389303 2.121276 0.000000 4 H 2.130110 2.437357 1.075993 0.000000 5 H 2.127287 3.056347 1.074243 1.801489 0.000000 6 C 1.389273 2.121275 2.412344 3.378399 2.705552 7 H 2.127320 3.056396 2.705584 3.756647 2.556070 8 H 2.130174 2.437489 3.378459 4.251478 3.756634 9 C 2.879005 3.573938 2.676701 3.479612 2.776971 10 H 3.573902 4.424029 3.199472 4.043002 2.921845 11 C 2.676632 3.199438 2.020224 2.457089 2.392226 12 H 3.479493 4.042891 2.456979 2.631705 2.545681 13 H 2.776788 2.921689 2.392107 2.545633 3.106601 14 C 2.676782 3.199583 3.146662 4.036572 3.448122 15 H 2.776829 2.921739 3.447973 4.165003 4.023006 16 H 3.479573 4.042979 4.036533 5.000156 4.165118 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.075988 1.801438 0.000000 9 C 2.676668 2.776734 3.479458 0.000000 10 H 3.199443 2.921604 4.042837 1.075849 0.000000 11 C 3.146493 3.447839 4.036368 1.389282 2.121276 12 H 4.036419 4.164899 5.000006 2.130163 2.437467 13 H 3.447882 4.022813 4.164880 2.127299 3.056381 14 C 2.020358 2.392115 2.457019 1.389280 2.121261 15 H 2.392109 3.106420 2.545469 2.127335 3.056406 16 H 2.457060 2.545506 2.631544 2.130196 2.437486 11 12 13 14 15 11 C 0.000000 12 H 1.076006 0.000000 13 H 1.074244 1.801470 0.000000 14 C 2.412332 3.378442 2.705536 0.000000 15 H 2.705560 3.756653 2.556031 1.074240 0.000000 16 H 3.378456 4.251547 3.756639 1.075992 1.801474 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 1.412477 0.001163 -0.277632 2 1 0 1.804379 0.001481 -1.279562 3 6 0 0.977955 -1.205392 0.256763 4 1 0 1.302631 -2.124643 -0.198566 5 1 0 0.823964 -1.277370 1.317472 6 6 0 0.975951 1.206951 0.256783 7 1 0 0.821590 1.278699 1.317436 8 1 0 1.298900 2.126833 -0.198488 9 6 0 -1.412471 -0.001169 0.277646 10 1 0 -1.804325 -0.001500 1.279595 11 6 0 -0.975908 -1.206951 -0.256773 12 1 0 -1.298950 -2.126830 0.198479 13 1 0 -0.821660 -1.278653 -1.317464 14 6 0 -0.978043 1.205380 -0.256781 15 1 0 -0.823779 1.277376 -1.317446 16 1 0 -1.302525 2.124716 0.198512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907327 4.0340256 2.4717754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7628923041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619322470 A.U. after 13 cycles Convg = 0.5909D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028653 -0.000013487 0.000004608 2 1 0.000003654 0.000000779 0.000001686 3 6 0.000007903 0.000005311 -0.000009228 4 1 -0.000005605 -0.000006023 0.000010165 5 1 -0.000002182 -0.000000479 0.000009113 6 6 -0.000015469 0.000013728 -0.000031210 7 1 -0.000006190 -0.000011118 -0.000002845 8 1 0.000000617 0.000005084 -0.000004568 9 6 0.000038152 0.000013746 -0.000011893 10 1 -0.000000674 0.000000081 0.000000779 11 6 -0.000034787 -0.000000179 -0.000003336 12 1 0.000005953 0.000004336 -0.000002597 13 1 0.000002364 -0.000000909 0.000003418 14 6 -0.000019070 -0.000006897 0.000025264 15 1 -0.000002388 -0.000001244 0.000008263 16 1 -0.000000930 -0.000002729 0.000002382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038152 RMS 0.000012350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023836 RMS 0.000004562 Search for a saddle point. Step number 32 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 14 15 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06343 0.00301 0.00882 0.01252 0.01335 Eigenvalues --- 0.01406 0.01624 0.01697 0.01858 0.02061 Eigenvalues --- 0.02364 0.02524 0.02922 0.03703 0.03858 Eigenvalues --- 0.04286 0.05071 0.05607 0.06636 0.07430 Eigenvalues --- 0.07782 0.08044 0.08176 0.08557 0.09270 Eigenvalues --- 0.09852 0.10852 0.13493 0.26217 0.27993 Eigenvalues --- 0.30268 0.31184 0.31818 0.36876 0.39022 Eigenvalues --- 0.39288 0.39815 0.39928 0.40378 0.40528 Eigenvalues --- 0.43869 0.51669 Eigenvectors required to have negative eigenvalues: R12 R8 R15 D18 R18 1 0.46683 -0.33357 0.30971 0.19278 -0.18701 R3 D58 D14 R17 A12 1 -0.16230 0.15266 0.13771 0.13546 0.13278 RFO step: Lambda0=1.335567176D-08 Lambda=-2.86161779D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006190 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62540 0.00000 0.00000 -0.00006 -0.00006 2.62534 R3 2.62535 -0.00002 0.00000 0.00001 0.00001 2.62536 R4 5.05810 0.00000 0.00000 0.00009 0.00009 5.05819 R5 5.24737 0.00000 0.00000 0.00004 0.00004 5.24741 R6 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R7 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R8 4.64302 -0.00001 0.00000 0.00028 0.00028 4.64330 R9 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R10 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R11 5.05817 0.00000 0.00000 0.00001 0.00001 5.05818 R12 3.81792 0.00001 0.00000 -0.00003 -0.00003 3.81789 R13 5.24727 0.00000 0.00000 0.00019 0.00019 5.24745 R14 6.57522 0.00000 0.00000 0.00014 0.00014 6.57536 R15 4.64309 0.00001 0.00000 0.00017 0.00017 4.64327 R16 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R17 2.62536 0.00001 0.00000 -0.00001 -0.00001 2.62535 R18 2.62536 -0.00002 0.00000 -0.00003 -0.00003 2.62532 R19 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R20 2.03003 0.00000 0.00000 0.00000 0.00000 2.03002 R21 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R22 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06282 0.00000 0.00000 0.00002 0.00002 2.06284 A2 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A3 1.90968 0.00000 0.00000 -0.00002 -0.00002 1.90966 A4 1.51525 0.00000 0.00000 -0.00002 -0.00002 1.51522 A5 2.10310 0.00000 0.00000 0.00004 0.00004 2.10315 A6 0.83110 0.00000 0.00000 0.00009 0.00009 0.83119 A7 1.03808 0.00000 0.00000 0.00009 0.00009 1.03818 A8 1.67938 0.00001 0.00000 0.00004 0.00004 1.67943 A9 1.86635 0.00001 0.00000 0.00004 0.00004 1.86639 A10 2.07693 0.00001 0.00000 0.00018 0.00018 2.07711 A11 2.07468 0.00000 0.00000 0.00013 0.00013 2.07481 A12 2.22234 0.00000 0.00000 -0.00011 -0.00011 2.22223 A13 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A14 1.51997 -0.00001 0.00000 -0.00019 -0.00019 1.51978 A15 1.43584 0.00000 0.00000 -0.00019 -0.00019 1.43565 A16 2.07480 0.00000 0.00000 -0.00010 -0.00010 2.07470 A17 2.07709 0.00000 0.00000 -0.00003 -0.00003 2.07706 A18 1.46222 0.00000 0.00000 -0.00005 -0.00005 1.46217 A19 1.77770 0.00000 0.00000 -0.00005 -0.00005 1.77765 A20 1.98646 0.00000 0.00000 0.00002 0.00002 1.98649 A21 1.68309 0.00000 0.00000 0.00012 0.00012 1.68322 A22 1.90965 0.00000 0.00000 -0.00001 -0.00001 1.90963 A23 1.67935 0.00000 0.00000 0.00008 0.00008 1.67943 A24 0.54019 0.00000 0.00000 0.00000 0.00000 0.54018 A25 1.51521 0.00000 0.00000 -0.00001 -0.00001 1.51520 A26 1.86635 0.00000 0.00000 0.00005 0.00005 1.86640 A27 1.03812 0.00000 0.00000 0.00001 0.00001 1.03814 A28 1.99485 0.00000 0.00000 -0.00001 -0.00001 1.99484 A29 1.80627 0.00000 0.00000 0.00005 0.00005 1.80632 A30 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A31 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A32 2.10310 0.00000 0.00000 0.00004 0.00004 2.10314 A33 1.46224 -0.00001 0.00000 -0.00008 -0.00008 1.46216 A34 2.28770 0.00000 0.00000 -0.00001 -0.00001 2.28769 A35 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A36 2.07473 -0.00001 0.00000 0.00000 0.00000 2.07473 A37 1.98647 0.00000 0.00000 0.00003 0.00003 1.98649 A38 0.94123 0.00000 0.00000 0.00003 0.00003 0.94126 A39 1.68308 0.00000 0.00000 0.00018 0.00018 1.68326 A40 1.75528 0.00000 0.00000 0.00005 0.00005 1.75533 A41 1.43560 0.00000 0.00000 0.00018 0.00018 1.43578 A42 1.51977 0.00000 0.00000 0.00010 0.00010 1.51987 A43 2.07479 0.00000 0.00000 -0.00007 -0.00007 2.07472 A44 2.07711 0.00000 0.00000 -0.00009 -0.00009 2.07702 A45 1.98650 0.00000 0.00000 0.00002 0.00002 1.98652 D1 0.31567 0.00000 0.00000 -0.00018 -0.00018 0.31548 D2 2.87077 0.00001 0.00000 0.00027 0.00027 2.87104 D3 -1.61236 0.00000 0.00000 0.00002 0.00002 -1.61234 D4 3.10274 0.00000 0.00000 -0.00008 -0.00008 3.10266 D5 -0.62534 0.00001 0.00000 0.00037 0.00037 -0.62497 D6 1.17471 0.00000 0.00000 0.00013 0.00013 1.17484 D7 1.90797 0.00000 0.00000 -0.00019 -0.00019 1.90778 D8 -1.82011 0.00000 0.00000 0.00026 0.00026 -1.81985 D9 -0.02005 0.00000 0.00000 0.00001 0.00001 -0.02004 D10 1.48678 0.00000 0.00000 -0.00016 -0.00016 1.48662 D11 -2.24130 0.00000 0.00000 0.00030 0.00030 -2.24101 D12 -0.44125 0.00000 0.00000 0.00005 0.00005 -0.44120 D13 -2.87102 0.00000 0.00000 0.00009 0.00009 -2.87093 D14 -0.31553 0.00000 0.00000 -0.00009 -0.00009 -0.31562 D15 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 D16 1.59227 0.00000 0.00000 0.00001 0.00001 1.59228 D17 0.62510 0.00000 0.00000 -0.00002 -0.00002 0.62508 D18 -3.10260 0.00000 0.00000 -0.00021 -0.00021 -3.10280 D19 -0.76306 0.00000 0.00000 -0.00012 -0.00012 -0.76317 D20 -1.19479 0.00000 0.00000 -0.00010 -0.00010 -1.19489 D21 1.38816 0.00000 0.00000 0.00010 0.00010 1.38826 D22 -2.33954 0.00000 0.00000 -0.00008 -0.00008 -2.33962 D23 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D24 -0.43174 0.00000 0.00000 0.00002 0.00002 -0.43171 D25 1.74386 0.00000 0.00000 0.00010 0.00010 1.74396 D26 -1.98384 0.00000 0.00000 -0.00008 -0.00008 -1.98392 D27 0.35570 0.00000 0.00000 0.00001 0.00001 0.35571 D28 -0.07604 0.00000 0.00000 0.00003 0.00003 -0.07601 D29 -2.14400 0.00000 0.00000 0.00000 0.00000 -2.14400 D30 1.98358 0.00000 0.00000 0.00002 0.00002 1.98360 D31 2.20392 0.00000 0.00000 -0.00005 -0.00005 2.20387 D32 0.04832 0.00000 0.00000 -0.00003 -0.00003 0.04829 D33 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D34 -2.15560 0.00000 0.00000 0.00001 0.00001 -2.15560 D35 0.04560 0.00000 0.00000 -0.00003 -0.00003 0.04557 D36 -2.13376 0.00000 0.00000 -0.00005 -0.00005 -2.13381 D37 2.15069 0.00000 0.00000 -0.00005 -0.00005 2.15064 D38 2.14396 0.00000 0.00000 -0.00001 -0.00001 2.14395 D39 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D40 -1.15841 0.00000 0.00000 -0.00001 -0.00001 -1.15841 D41 3.10456 0.00000 0.00000 -0.00009 -0.00009 3.10447 D42 3.00683 0.00001 0.00000 0.00007 0.00007 3.00690 D43 0.98661 0.00000 0.00000 -0.00001 -0.00001 0.98660 D44 3.07804 0.00000 0.00000 -0.00005 -0.00005 3.07799 D45 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D46 2.33964 0.00000 0.00000 -0.00004 -0.00004 2.33960 D47 -1.38828 0.00000 0.00000 0.00008 0.00008 -1.38819 D48 -0.35568 0.00000 0.00000 -0.00001 -0.00001 -0.35569 D49 1.98396 0.00000 0.00000 -0.00006 -0.00006 1.98390 D50 -1.74396 0.00000 0.00000 0.00006 0.00006 -1.74389 D51 0.20126 0.00000 0.00000 0.00000 0.00000 0.20126 D52 2.54091 0.00000 0.00000 -0.00006 -0.00006 2.54085 D53 -1.18701 0.00000 0.00000 0.00007 0.00007 -1.18694 D54 -2.02394 0.00000 0.00000 -0.00002 -0.00002 -2.02396 D55 0.31570 0.00000 0.00000 -0.00007 -0.00007 0.31563 D56 2.87097 0.00000 0.00000 0.00005 0.00005 2.87102 D57 0.76312 0.00000 0.00000 0.00003 0.00003 0.76315 D58 3.10277 0.00000 0.00000 -0.00002 -0.00002 3.10274 D59 -0.62515 0.00000 0.00000 0.00011 0.00011 -0.62505 D60 2.24100 0.00000 0.00000 0.00018 0.00018 2.24118 D61 -1.48659 0.00000 0.00000 -0.00008 -0.00008 -1.48667 D62 -2.87110 0.00000 0.00000 0.00018 0.00018 -2.87092 D63 -0.31551 0.00000 0.00000 -0.00008 -0.00008 -0.31559 D64 0.62501 0.00000 0.00000 0.00013 0.00013 0.62515 D65 -3.10258 0.00000 0.00000 -0.00012 -0.00012 -3.10270 D66 -0.02496 0.00000 0.00000 0.00001 0.00001 -0.02495 D67 -1.92033 0.00000 0.00000 0.00011 0.00011 -1.92023 D68 1.77942 0.00000 0.00000 -0.00001 -0.00001 1.77941 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-7.629924D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6766 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7768 -DE/DX = 0.0 ! ! R6 R(3,4) 1.076 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,12) 2.457 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,9) 2.6767 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R13 R(7,9) 2.7767 -DE/DX = 0.0 ! ! R14 R(8,9) 3.4795 -DE/DX = 0.0 ! ! R15 R(8,14) 2.457 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R18 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R19 R(11,12) 1.076 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R22 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1931 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.4166 -DE/DX = 0.0 ! ! A4 A(2,1,13) 86.8172 -DE/DX = 0.0 ! ! A5 A(3,1,6) 120.499 -DE/DX = 0.0 ! ! A6 A(3,1,11) 47.6185 -DE/DX = 0.0 ! ! A7 A(3,1,13) 59.4778 -DE/DX = 0.0 ! ! A8 A(6,1,11) 96.2215 -DE/DX = 0.0 ! ! A9 A(6,1,13) 106.9339 -DE/DX = 0.0 ! ! A10 A(1,3,4) 118.9996 -DE/DX = 0.0 ! ! A11 A(1,3,5) 118.8702 -DE/DX = 0.0 ! ! A12 A(1,3,12) 127.3306 -DE/DX = 0.0 ! ! A13 A(4,3,5) 113.8192 -DE/DX = 0.0 ! ! A14 A(4,3,12) 87.0878 -DE/DX = 0.0 ! ! A15 A(5,3,12) 82.2675 -DE/DX = 0.0 ! ! A16 A(1,6,7) 118.8771 -DE/DX = 0.0 ! ! A17 A(1,6,8) 119.0084 -DE/DX = 0.0 ! ! A18 A(1,6,9) 83.7788 -DE/DX = 0.0 ! ! A19 A(1,6,14) 101.8549 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.816 -DE/DX = 0.0 ! ! A21 A(7,6,14) 96.4341 -DE/DX = 0.0 ! ! A22 A(6,9,10) 109.4147 -DE/DX = 0.0 ! ! A23 A(6,9,11) 96.2197 -DE/DX = 0.0 ! ! A24 A(7,9,8) 30.9504 -DE/DX = 0.0 ! ! A25 A(7,9,10) 86.8152 -DE/DX = 0.0 ! ! A26 A(7,9,11) 106.9339 -DE/DX = 0.0 ! ! A27 A(7,9,14) 59.48 -DE/DX = 0.0 ! ! A28 A(8,9,10) 114.2963 -DE/DX = 0.0 ! ! A29 A(8,9,11) 103.4915 -DE/DX = 0.0 ! ! A30 A(10,9,11) 118.1926 -DE/DX = 0.0 ! ! A31 A(10,9,14) 118.1913 -DE/DX = 0.0 ! ! A32 A(11,9,14) 120.499 -DE/DX = 0.0 ! ! A33 A(1,11,9) 83.78 -DE/DX = 0.0 ! ! A34 A(1,11,12) 131.0756 -DE/DX = 0.0 ! ! A35 A(9,11,12) 119.0053 -DE/DX = 0.0 ! ! A36 A(9,11,13) 118.8731 -DE/DX = 0.0 ! ! A37 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A38 A(3,12,11) 53.9284 -DE/DX = 0.0 ! ! A39 A(6,14,15) 96.4332 -DE/DX = 0.0 ! ! A40 A(6,14,16) 100.57 -DE/DX = 0.0 ! ! A41 A(8,14,15) 82.2537 -DE/DX = 0.0 ! ! A42 A(8,14,16) 87.0765 -DE/DX = 0.0 ! ! A43 A(9,14,15) 118.8769 -DE/DX = 0.0 ! ! A44 A(9,14,16) 119.0096 -DE/DX = 0.0 ! ! A45 A(15,14,16) 113.818 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0863 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4831 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -92.3812 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7737 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8295 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) 67.3061 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) 109.3186 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) -104.2846 -DE/DX = 0.0 ! ! D9 D(11,1,3,12) -1.149 -DE/DX = 0.0 ! ! D10 D(13,1,3,4) 85.186 -DE/DX = 0.0 ! ! D11 D(13,1,3,5) -128.4173 -DE/DX = 0.0 ! ! D12 D(13,1,3,12) -25.2816 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -164.4974 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -18.0788 -DE/DX = 0.0 ! ! D15 D(2,1,6,9) 115.9671 -DE/DX = 0.0 ! ! D16 D(2,1,6,14) 91.2304 -DE/DX = 0.0 ! ! D17 D(3,1,6,7) 35.8157 -DE/DX = 0.0 ! ! D18 D(3,1,6,8) -177.7657 -DE/DX = 0.0 ! ! D19 D(3,1,6,9) -43.7198 -DE/DX = 0.0 ! ! D20 D(3,1,6,14) -68.4565 -DE/DX = 0.0 ! ! D21 D(11,1,6,7) 79.5355 -DE/DX = 0.0 ! ! D22 D(11,1,6,8) -134.0459 -DE/DX = 0.0 ! ! D23 D(11,1,6,9) 0.0 -DE/DX = 0.0 ! ! D24 D(11,1,6,14) -24.7367 -DE/DX = 0.0 ! ! D25 D(13,1,6,7) 99.9157 -DE/DX = 0.0 ! ! D26 D(13,1,6,8) -113.6658 -DE/DX = 0.0 ! ! D27 D(13,1,6,9) 20.3801 -DE/DX = 0.0 ! ! D28 D(13,1,6,14) -4.3565 -DE/DX = 0.0 ! ! D29 D(2,1,11,9) -122.8422 -DE/DX = 0.0 ! ! D30 D(2,1,11,12) 113.6508 -DE/DX = 0.0 ! ! D31 D(3,1,11,9) 126.2753 -DE/DX = 0.0 ! ! D32 D(3,1,11,12) 2.7683 -DE/DX = 0.0 ! ! D33 D(6,1,11,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,1,11,12) -123.507 -DE/DX = 0.0 ! ! D35 D(1,3,12,11) 2.6128 -DE/DX = 0.0 ! ! D36 D(4,3,12,11) -122.2556 -DE/DX = 0.0 ! ! D37 D(5,3,12,11) 123.2256 -DE/DX = 0.0 ! ! D38 D(1,6,9,10) 122.8401 -DE/DX = 0.0 ! ! D39 D(1,6,9,11) 0.0 -DE/DX = 0.0 ! ! D40 D(1,6,14,15) -66.3718 -DE/DX = 0.0 ! ! D41 D(1,6,14,16) 177.8781 -DE/DX = 0.0 ! ! D42 D(7,6,14,15) 172.2787 -DE/DX = 0.0 ! ! D43 D(7,6,14,16) 56.5286 -DE/DX = 0.0 ! ! D44 D(6,8,9,14) 176.3587 -DE/DX = 0.0 ! ! D45 D(6,9,11,1) 0.0 -DE/DX = 0.0 ! ! D46 D(6,9,11,12) 134.0517 -DE/DX = 0.0 ! ! D47 D(6,9,11,13) -79.5424 -DE/DX = 0.0 ! ! D48 D(7,9,11,1) -20.3789 -DE/DX = 0.0 ! ! D49 D(7,9,11,12) 113.6728 -DE/DX = 0.0 ! ! D50 D(7,9,11,13) -99.9213 -DE/DX = 0.0 ! ! D51 D(8,9,11,1) 11.5316 -DE/DX = 0.0 ! ! D52 D(8,9,11,12) 145.5833 -DE/DX = 0.0 ! ! D53 D(8,9,11,13) -68.0108 -DE/DX = 0.0 ! ! D54 D(10,9,11,1) -115.9634 -DE/DX = 0.0 ! ! D55 D(10,9,11,12) 18.0883 -DE/DX = 0.0 ! ! D56 D(10,9,11,13) 164.4942 -DE/DX = 0.0 ! ! D57 D(14,9,11,1) 43.7237 -DE/DX = 0.0 ! ! D58 D(14,9,11,12) 177.7754 -DE/DX = 0.0 ! ! D59 D(14,9,11,13) -35.8187 -DE/DX = 0.0 ! ! D60 D(7,9,14,15) 128.3997 -DE/DX = 0.0 ! ! D61 D(7,9,14,16) -85.1756 -DE/DX = 0.0 ! ! D62 D(10,9,14,15) -164.502 -DE/DX = 0.0 ! ! D63 D(10,9,14,16) -18.0773 -DE/DX = 0.0 ! ! D64 D(11,9,14,15) 35.8107 -DE/DX = 0.0 ! ! D65 D(11,9,14,16) -177.7646 -DE/DX = 0.0 ! ! D66 D(1,11,12,3) -1.4301 -DE/DX = 0.0 ! ! D67 D(9,11,12,3) -110.027 -DE/DX = 0.0 ! ! D68 D(13,11,12,3) 101.9531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198990 0.525992 -0.245946 2 1 0 0.088900 1.580367 -0.429315 3 6 0 -0.857255 -0.149985 0.352019 4 1 0 -1.834584 0.300080 0.346430 5 1 0 -0.873743 -1.223445 0.314469 6 6 0 1.482617 -0.004590 -0.216543 7 1 0 1.605597 -1.069376 -0.287719 8 1 0 2.289220 0.556244 -0.655413 9 6 0 0.893221 -0.529259 2.341168 10 1 0 1.003286 -1.583644 2.524491 11 6 0 -0.390410 0.001335 2.311729 12 1 0 -1.196987 -0.559498 2.750691 13 1 0 -0.513318 1.066141 2.383009 14 6 0 1.949482 0.146733 1.743300 15 1 0 1.965923 1.220200 1.780578 16 1 0 2.926845 -0.303257 1.748691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389303 2.121276 0.000000 4 H 2.130110 2.437357 1.075993 0.000000 5 H 2.127287 3.056347 1.074243 1.801489 0.000000 6 C 1.389273 2.121275 2.412344 3.378399 2.705552 7 H 2.127320 3.056396 2.705584 3.756647 2.556070 8 H 2.130174 2.437489 3.378459 4.251478 3.756634 9 C 2.879005 3.573938 2.676701 3.479612 2.776971 10 H 3.573902 4.424029 3.199472 4.043002 2.921845 11 C 2.676632 3.199438 2.020224 2.457089 2.392226 12 H 3.479493 4.042891 2.456979 2.631705 2.545681 13 H 2.776788 2.921689 2.392107 2.545633 3.106601 14 C 2.676782 3.199583 3.146662 4.036572 3.448122 15 H 2.776829 2.921739 3.447973 4.165003 4.023006 16 H 3.479573 4.042979 4.036533 5.000156 4.165118 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.075988 1.801438 0.000000 9 C 2.676668 2.776734 3.479458 0.000000 10 H 3.199443 2.921604 4.042837 1.075849 0.000000 11 C 3.146493 3.447839 4.036368 1.389282 2.121276 12 H 4.036419 4.164899 5.000006 2.130163 2.437467 13 H 3.447882 4.022813 4.164880 2.127299 3.056381 14 C 2.020358 2.392115 2.457019 1.389280 2.121261 15 H 2.392109 3.106420 2.545469 2.127335 3.056406 16 H 2.457060 2.545506 2.631544 2.130196 2.437486 11 12 13 14 15 11 C 0.000000 12 H 1.076006 0.000000 13 H 1.074244 1.801470 0.000000 14 C 2.412332 3.378442 2.705536 0.000000 15 H 2.705560 3.756653 2.556031 1.074240 0.000000 16 H 3.378456 4.251547 3.756639 1.075992 1.801474 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 1.412477 0.001163 -0.277632 2 1 0 1.804379 0.001481 -1.279562 3 6 0 0.977955 -1.205392 0.256763 4 1 0 1.302631 -2.124643 -0.198566 5 1 0 0.823964 -1.277370 1.317472 6 6 0 0.975951 1.206951 0.256783 7 1 0 0.821590 1.278699 1.317436 8 1 0 1.298900 2.126833 -0.198488 9 6 0 -1.412471 -0.001169 0.277646 10 1 0 -1.804325 -0.001500 1.279595 11 6 0 -0.975908 -1.206951 -0.256773 12 1 0 -1.298950 -2.126830 0.198479 13 1 0 -0.821660 -1.278653 -1.317464 14 6 0 -0.978043 1.205380 -0.256781 15 1 0 -0.823779 1.277376 -1.317446 16 1 0 -1.302525 2.124716 0.198512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907327 4.0340256 2.4717754 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03224 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33714 -0.28103 Alpha virt. eigenvalues -- 0.14411 0.20682 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34112 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88001 0.88844 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14698 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29576 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48853 1.61265 1.62735 1.67687 Alpha virt. eigenvalues -- 1.77723 1.95851 2.00061 2.28242 2.30816 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303784 0.407693 0.438389 -0.044488 -0.049728 0.438501 2 H 0.407693 0.468731 -0.042379 -0.002379 0.002274 -0.042376 3 C 0.438389 -0.042379 5.373215 0.387640 0.397081 -0.112861 4 H -0.044488 -0.002379 0.387640 0.471773 -0.024074 0.003387 5 H -0.049728 0.002274 0.397081 -0.024074 0.474400 0.000554 6 C 0.438501 -0.042376 -0.112861 0.003387 0.000554 5.373219 7 H -0.049721 0.002274 0.000554 -0.000042 0.001855 0.397087 8 H -0.044478 -0.002378 0.003386 -0.000062 -0.000042 0.387638 9 C -0.052669 0.000010 -0.055827 0.001084 -0.006388 -0.055829 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 11 C -0.055839 0.000217 0.093378 -0.010554 -0.021012 -0.018453 12 H 0.001084 -0.000016 -0.010558 -0.000292 -0.000563 0.000187 13 H -0.006390 0.000398 -0.021017 -0.000563 0.000959 0.000461 14 C -0.055811 0.000216 -0.018446 0.000187 0.000460 0.093245 15 H -0.006390 0.000398 0.000461 -0.000011 -0.000005 -0.021012 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010549 7 8 9 10 11 12 1 C -0.049721 -0.044478 -0.052669 0.000010 -0.055839 0.001084 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003386 -0.055827 0.000217 0.093378 -0.010558 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010554 -0.000292 5 H 0.001855 -0.000042 -0.006388 0.000398 -0.021012 -0.000563 6 C 0.397087 0.387638 -0.055829 0.000217 -0.018453 0.000187 7 H 0.474389 -0.024081 -0.006393 0.000398 0.000461 -0.000011 8 H -0.024081 0.471763 0.001084 -0.000016 0.000187 0.000000 9 C -0.006393 0.001084 5.303779 0.407691 0.438401 -0.044480 10 H 0.000398 -0.000016 0.407691 0.468724 -0.042375 -0.002379 11 C 0.000461 0.000187 0.438401 -0.042375 5.373200 0.387640 12 H -0.000011 0.000000 -0.044480 -0.002379 0.387640 0.471764 13 H -0.000005 -0.000011 -0.049727 0.002274 0.397084 -0.024076 14 C -0.021013 -0.010550 0.438493 -0.042376 -0.112861 0.003386 15 H 0.000960 -0.000564 -0.049721 0.002274 0.000555 -0.000042 16 H -0.000563 -0.000292 -0.044477 -0.002377 0.003385 -0.000062 13 14 15 16 1 C -0.006390 -0.055811 -0.006390 0.001084 2 H 0.000398 0.000216 0.000398 -0.000016 3 C -0.021017 -0.018446 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000460 -0.000005 -0.000011 6 C 0.000461 0.093245 -0.021012 -0.010549 7 H -0.000005 -0.021013 0.000960 -0.000563 8 H -0.000011 -0.010550 -0.000564 -0.000292 9 C -0.049727 0.438493 -0.049721 -0.044477 10 H 0.002274 -0.042376 0.002274 -0.002377 11 C 0.397084 -0.112861 0.000555 0.003385 12 H -0.024076 0.003386 -0.000042 -0.000062 13 H 0.474401 0.000554 0.001855 -0.000042 14 C 0.000554 5.373202 0.397084 0.387639 15 H 0.001855 0.397084 0.474381 -0.024077 16 H -0.000042 0.387639 -0.024077 0.471752 Mulliken atomic charges: 1 1 C -0.225029 2 H 0.207329 3 C -0.433420 4 H 0.218411 5 H 0.223843 6 C -0.433416 7 H 0.223851 8 H 0.218417 9 C -0.225031 10 H 0.207333 11 C -0.433415 12 H 0.218418 13 H 0.223845 14 C -0.433410 15 H 0.223855 16 H 0.218420 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017701 3 C 0.008834 6 C 0.008851 9 C -0.017698 11 C 0.008848 14 C 0.008865 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6421 ZZ= -36.8767 XY= -0.0079 XZ= -2.0258 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3226 ZZ= 2.0879 XY= -0.0079 XZ= -2.0258 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0029 ZZZ= 0.0002 XYY= -0.0001 XXY= -0.0018 XXZ= 0.0001 XZZ= 0.0003 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6145 YYYY= -308.2198 ZZZZ= -86.4962 XXXY= -0.0536 XXXZ= -13.2386 YYYX= -0.0167 YYYZ= -0.0095 ZZZX= -2.6550 ZZZY= -0.0025 XXYY= -111.4774 XXZZ= -73.4589 YYZZ= -68.8251 XXYZ= -0.0042 YYXZ= -4.0253 ZZXY= -0.0024 N-N= 2.317628923041D+02 E-N=-1.001866625769D+03 KE= 2.312267975319D+02 1|1|UNPC-CHWS-LAP44|FTS|RHF|3-21G|C6H10|WSC108|09-Feb-2011|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Optimisation of Cha ir TS (Berny)||0,1|C,0.1989897672,0.5259919648,-0.2459463983|H,0.08890 03831,1.5803670067,-0.4293153505|C,-0.8572554566,-0.1499853242,0.35201 92314|H,-1.8345838567,0.3000797421,0.3464299535|H,-0.8737430837,-1.223 4448965,0.3144687413|C,1.4826167621,-0.0045899517,-0.2165427094|H,1.60 55970389,-1.0693762999,-0.2877188093|H,2.2892198254,0.5562436711,-0.65 54129037|C,0.8932207925,-0.5292586871,2.3411679914|H,1.0032859711,-1.5 836441947,2.524490503|C,-0.3904095958,0.0013347994,2.3117286154|H,-1.1 969871866,-0.559497896,2.7506908032|H,-0.5133183099,1.0661408959,2.383 0093829|C,1.9494821693,0.14673264,1.7432999075|H,1.9659225822,1.220199 5289,1.7805779736|H,2.9268451077,-0.3032569688,1.7486912279||Version=I A32W-G09RevB.01|State=1-A|HF=-231.6193225|RMSD=5.909e-009|RMSF=1.235e- 005|Dipole=0.0000687,0.0000073,-0.0000343|Quadrupole=2.0983383,1.90786 17,-4.0062,-0.065054,-1.5476828,-0.4111438|PG=C01 [X(C6H10)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 6 minutes 50.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 18:52:26 2011. 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; -------------------------------- Optimisation of Chair TS (Berny) -------------------------------- Redundant internal coordinates taken from checkpoint file: F:\Computational Lab\Mod 3\Optimisation of TS\chair_ts_berny.chk Charge = 0 Multiplicity = 1 C,0,0.1989897672,0.5259919648,-0.2459463983 H,0,0.0889003831,1.5803670067,-0.4293153505 C,0,-0.8572554566,-0.1499853242,0.3520192314 H,0,-1.8345838567,0.3000797421,0.3464299535 H,0,-0.8737430837,-1.2234448965,0.3144687413 C,0,1.4826167621,-0.0045899517,-0.2165427094 H,0,1.6055970389,-1.0693762999,-0.2877188093 H,0,2.2892198254,0.5562436711,-0.6554129037 C,0,0.8932207925,-0.5292586871,2.3411679914 H,0,1.0032859711,-1.5836441947,2.524490503 C,0,-0.3904095958,0.0013347994,2.3117286154 H,0,-1.1969871866,-0.559497896,2.7506908032 H,0,-0.5133183099,1.0661408959,2.3830093829 C,0,1.9494821693,0.14673264,1.7432999075 H,0,1.9659225822,1.2201995289,1.7805779736 H,0,2.9268451077,-0.3032569688,1.7486912279 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6766 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.7768 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.457 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,9) 2.6767 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R13 R(7,9) 2.7767 calculate D2E/DX2 analytically ! ! R14 R(8,9) 3.4795 calculate D2E/DX2 analytically ! ! R15 R(8,14) 2.457 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R18 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1908 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1931 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.4166 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 86.8172 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 120.499 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 47.6185 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 59.4778 calculate D2E/DX2 analytically ! ! A8 A(6,1,11) 96.2215 calculate D2E/DX2 analytically ! ! A9 A(6,1,13) 106.9339 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 118.9996 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 118.8702 calculate D2E/DX2 analytically ! ! A12 A(1,3,12) 127.3306 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 113.8192 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 87.0878 calculate D2E/DX2 analytically ! ! A15 A(5,3,12) 82.2675 calculate D2E/DX2 analytically ! ! A16 A(1,6,7) 118.8771 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 119.0084 calculate D2E/DX2 analytically ! ! A18 A(1,6,9) 83.7788 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 101.8549 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.816 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 96.4341 calculate D2E/DX2 analytically ! ! A22 A(6,9,10) 109.4147 calculate D2E/DX2 analytically ! ! A23 A(6,9,11) 96.2197 calculate D2E/DX2 analytically ! ! A24 A(7,9,8) 30.9504 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 86.8152 calculate D2E/DX2 analytically ! ! A26 A(7,9,11) 106.9339 calculate D2E/DX2 analytically ! ! A27 A(7,9,14) 59.48 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 114.2963 calculate D2E/DX2 analytically ! ! A29 A(8,9,11) 103.4915 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 118.1926 calculate D2E/DX2 analytically ! ! A31 A(10,9,14) 118.1913 calculate D2E/DX2 analytically ! ! A32 A(11,9,14) 120.499 calculate D2E/DX2 analytically ! ! A33 A(1,11,9) 83.78 calculate D2E/DX2 analytically ! ! A34 A(1,11,12) 131.0756 calculate D2E/DX2 analytically ! ! A35 A(9,11,12) 119.0053 calculate D2E/DX2 analytically ! ! A36 A(9,11,13) 118.8731 calculate D2E/DX2 analytically ! ! A37 A(12,11,13) 113.8162 calculate D2E/DX2 analytically ! ! A38 A(3,12,11) 53.9284 calculate D2E/DX2 analytically ! ! A39 A(6,14,15) 96.4332 calculate D2E/DX2 analytically ! ! A40 A(6,14,16) 100.57 calculate D2E/DX2 analytically ! ! A41 A(8,14,15) 82.2537 calculate D2E/DX2 analytically ! ! A42 A(8,14,16) 87.0765 calculate D2E/DX2 analytically ! ! A43 A(9,14,15) 118.8769 calculate D2E/DX2 analytically ! ! A44 A(9,14,16) 119.0096 calculate D2E/DX2 analytically ! ! A45 A(15,14,16) 113.818 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0863 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4831 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -92.3812 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7737 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8295 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) 67.3061 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) 109.3186 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,5) -104.2846 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,12) -1.149 calculate D2E/DX2 analytically ! ! D10 D(13,1,3,4) 85.186 calculate D2E/DX2 analytically ! ! D11 D(13,1,3,5) -128.4173 calculate D2E/DX2 analytically ! ! D12 D(13,1,3,12) -25.2816 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) -164.4974 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) -18.0788 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,9) 115.9671 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,14) 91.2304 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,7) 35.8157 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,8) -177.7657 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,9) -43.7198 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,14) -68.4565 calculate D2E/DX2 analytically ! ! D21 D(11,1,6,7) 79.5355 calculate D2E/DX2 analytically ! ! D22 D(11,1,6,8) -134.0459 calculate D2E/DX2 analytically ! ! D23 D(11,1,6,9) 0.0 calculate D2E/DX2 analytically ! ! D24 D(11,1,6,14) -24.7367 calculate D2E/DX2 analytically ! ! D25 D(13,1,6,7) 99.9157 calculate D2E/DX2 analytically ! ! D26 D(13,1,6,8) -113.6658 calculate D2E/DX2 analytically ! ! D27 D(13,1,6,9) 20.3801 calculate D2E/DX2 analytically ! ! D28 D(13,1,6,14) -4.3565 calculate D2E/DX2 analytically ! ! D29 D(2,1,11,9) -122.8422 calculate D2E/DX2 analytically ! ! D30 D(2,1,11,12) 113.6508 calculate D2E/DX2 analytically ! ! D31 D(3,1,11,9) 126.2753 calculate D2E/DX2 analytically ! ! D32 D(3,1,11,12) 2.7683 calculate D2E/DX2 analytically ! ! D33 D(6,1,11,9) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,1,11,12) -123.507 calculate D2E/DX2 analytically ! ! D35 D(1,3,12,11) 2.6128 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,11) -122.2556 calculate D2E/DX2 analytically ! ! D37 D(5,3,12,11) 123.2256 calculate D2E/DX2 analytically ! ! D38 D(1,6,9,10) 122.8401 calculate D2E/DX2 analytically ! ! D39 D(1,6,9,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(1,6,14,15) -66.3718 calculate D2E/DX2 analytically ! ! D41 D(1,6,14,16) 177.8781 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,15) 172.2787 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,16) 56.5286 calculate D2E/DX2 analytically ! ! D44 D(6,8,9,14) 176.3587 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,1) 0.0 calculate D2E/DX2 analytically ! ! D46 D(6,9,11,12) 134.0517 calculate D2E/DX2 analytically ! ! D47 D(6,9,11,13) -79.5424 calculate D2E/DX2 analytically ! ! D48 D(7,9,11,1) -20.3789 calculate D2E/DX2 analytically ! ! D49 D(7,9,11,12) 113.6728 calculate D2E/DX2 analytically ! ! D50 D(7,9,11,13) -99.9213 calculate D2E/DX2 analytically ! ! D51 D(8,9,11,1) 11.5316 calculate D2E/DX2 analytically ! ! D52 D(8,9,11,12) 145.5833 calculate D2E/DX2 analytically ! ! D53 D(8,9,11,13) -68.0108 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,1) -115.9634 calculate D2E/DX2 analytically ! ! D55 D(10,9,11,12) 18.0883 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,13) 164.4942 calculate D2E/DX2 analytically ! ! D57 D(14,9,11,1) 43.7237 calculate D2E/DX2 analytically ! ! D58 D(14,9,11,12) 177.7754 calculate D2E/DX2 analytically ! ! D59 D(14,9,11,13) -35.8187 calculate D2E/DX2 analytically ! ! D60 D(7,9,14,15) 128.3997 calculate D2E/DX2 analytically ! ! D61 D(7,9,14,16) -85.1756 calculate D2E/DX2 analytically ! ! D62 D(10,9,14,15) -164.502 calculate D2E/DX2 analytically ! ! D63 D(10,9,14,16) -18.0773 calculate D2E/DX2 analytically ! ! D64 D(11,9,14,15) 35.8107 calculate D2E/DX2 analytically ! ! D65 D(11,9,14,16) -177.7646 calculate D2E/DX2 analytically ! ! D66 D(1,11,12,3) -1.4301 calculate D2E/DX2 analytically ! ! D67 D(9,11,12,3) -110.027 calculate D2E/DX2 analytically ! ! D68 D(13,11,12,3) 101.9531 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198990 0.525992 -0.245946 2 1 0 0.088900 1.580367 -0.429315 3 6 0 -0.857255 -0.149985 0.352019 4 1 0 -1.834584 0.300080 0.346430 5 1 0 -0.873743 -1.223445 0.314469 6 6 0 1.482617 -0.004590 -0.216543 7 1 0 1.605597 -1.069376 -0.287719 8 1 0 2.289220 0.556244 -0.655413 9 6 0 0.893221 -0.529259 2.341168 10 1 0 1.003286 -1.583644 2.524491 11 6 0 -0.390410 0.001335 2.311729 12 1 0 -1.196987 -0.559498 2.750691 13 1 0 -0.513318 1.066141 2.383009 14 6 0 1.949482 0.146733 1.743300 15 1 0 1.965923 1.220200 1.780578 16 1 0 2.926845 -0.303257 1.748691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389303 2.121276 0.000000 4 H 2.130110 2.437357 1.075993 0.000000 5 H 2.127287 3.056347 1.074243 1.801489 0.000000 6 C 1.389273 2.121275 2.412344 3.378399 2.705552 7 H 2.127320 3.056396 2.705584 3.756647 2.556070 8 H 2.130174 2.437489 3.378459 4.251478 3.756634 9 C 2.879005 3.573938 2.676701 3.479612 2.776971 10 H 3.573902 4.424029 3.199472 4.043002 2.921845 11 C 2.676632 3.199438 2.020224 2.457089 2.392226 12 H 3.479493 4.042891 2.456979 2.631705 2.545681 13 H 2.776788 2.921689 2.392107 2.545633 3.106601 14 C 2.676782 3.199583 3.146662 4.036572 3.448122 15 H 2.776829 2.921739 3.447973 4.165003 4.023006 16 H 3.479573 4.042979 4.036533 5.000156 4.165118 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.075988 1.801438 0.000000 9 C 2.676668 2.776734 3.479458 0.000000 10 H 3.199443 2.921604 4.042837 1.075849 0.000000 11 C 3.146493 3.447839 4.036368 1.389282 2.121276 12 H 4.036419 4.164899 5.000006 2.130163 2.437467 13 H 3.447882 4.022813 4.164880 2.127299 3.056381 14 C 2.020358 2.392115 2.457019 1.389280 2.121261 15 H 2.392109 3.106420 2.545469 2.127335 3.056406 16 H 2.457060 2.545506 2.631544 2.130196 2.437486 11 12 13 14 15 11 C 0.000000 12 H 1.076006 0.000000 13 H 1.074244 1.801470 0.000000 14 C 2.412332 3.378442 2.705536 0.000000 15 H 2.705560 3.756653 2.556031 1.074240 0.000000 16 H 3.378456 4.251547 3.756639 1.075992 1.801474 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 1.412477 0.001163 -0.277632 2 1 0 1.804379 0.001481 -1.279562 3 6 0 0.977955 -1.205392 0.256763 4 1 0 1.302631 -2.124643 -0.198566 5 1 0 0.823964 -1.277370 1.317472 6 6 0 0.975951 1.206951 0.256783 7 1 0 0.821590 1.278699 1.317436 8 1 0 1.298900 2.126833 -0.198488 9 6 0 -1.412471 -0.001169 0.277646 10 1 0 -1.804325 -0.001500 1.279595 11 6 0 -0.975908 -1.206951 -0.256773 12 1 0 -1.298950 -2.126830 0.198479 13 1 0 -0.821660 -1.278653 -1.317464 14 6 0 -0.978043 1.205380 -0.256781 15 1 0 -0.823779 1.277376 -1.317446 16 1 0 -1.302525 2.124716 0.198512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907327 4.0340256 2.4717754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7628923041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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: F:\Computational Lab\Mod 3\Optimisation of TS\chair_ts_berny.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=4687201. SCF Done: E(RHF) = -231.619322470 A.U. after 1 cycles Convg = 0.2057D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.10D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-10 5.60D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.95D-11 2.40D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.42D-12 5.11D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.10D-14 8.15D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03224 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33714 -0.28103 Alpha virt. eigenvalues -- 0.14411 0.20682 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34112 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88001 0.88844 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14698 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29576 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48853 1.61265 1.62735 1.67687 Alpha virt. eigenvalues -- 1.77723 1.95851 2.00061 2.28242 2.30816 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303784 0.407693 0.438389 -0.044488 -0.049728 0.438501 2 H 0.407693 0.468731 -0.042379 -0.002379 0.002274 -0.042376 3 C 0.438389 -0.042379 5.373215 0.387640 0.397081 -0.112861 4 H -0.044488 -0.002379 0.387640 0.471773 -0.024074 0.003387 5 H -0.049728 0.002274 0.397081 -0.024074 0.474400 0.000554 6 C 0.438501 -0.042376 -0.112861 0.003387 0.000554 5.373219 7 H -0.049721 0.002274 0.000554 -0.000042 0.001855 0.397087 8 H -0.044478 -0.002378 0.003386 -0.000062 -0.000042 0.387638 9 C -0.052669 0.000010 -0.055827 0.001084 -0.006388 -0.055829 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 11 C -0.055839 0.000217 0.093378 -0.010554 -0.021012 -0.018453 12 H 0.001084 -0.000016 -0.010558 -0.000292 -0.000563 0.000187 13 H -0.006390 0.000398 -0.021017 -0.000563 0.000959 0.000461 14 C -0.055811 0.000216 -0.018446 0.000187 0.000460 0.093245 15 H -0.006390 0.000398 0.000461 -0.000011 -0.000005 -0.021012 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010549 7 8 9 10 11 12 1 C -0.049721 -0.044478 -0.052669 0.000010 -0.055839 0.001084 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003386 -0.055827 0.000217 0.093378 -0.010558 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010554 -0.000292 5 H 0.001855 -0.000042 -0.006388 0.000398 -0.021012 -0.000563 6 C 0.397087 0.387638 -0.055829 0.000217 -0.018453 0.000187 7 H 0.474389 -0.024081 -0.006393 0.000398 0.000461 -0.000011 8 H -0.024081 0.471762 0.001084 -0.000016 0.000187 0.000000 9 C -0.006393 0.001084 5.303779 0.407691 0.438401 -0.044480 10 H 0.000398 -0.000016 0.407691 0.468724 -0.042375 -0.002379 11 C 0.000461 0.000187 0.438401 -0.042375 5.373200 0.387640 12 H -0.000011 0.000000 -0.044480 -0.002379 0.387640 0.471764 13 H -0.000005 -0.000011 -0.049727 0.002274 0.397084 -0.024076 14 C -0.021013 -0.010550 0.438493 -0.042376 -0.112861 0.003386 15 H 0.000960 -0.000564 -0.049721 0.002274 0.000555 -0.000042 16 H -0.000563 -0.000292 -0.044477 -0.002377 0.003385 -0.000062 13 14 15 16 1 C -0.006390 -0.055811 -0.006390 0.001084 2 H 0.000398 0.000216 0.000398 -0.000016 3 C -0.021017 -0.018446 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000460 -0.000005 -0.000011 6 C 0.000461 0.093245 -0.021012 -0.010549 7 H -0.000005 -0.021013 0.000960 -0.000563 8 H -0.000011 -0.010550 -0.000564 -0.000292 9 C -0.049727 0.438493 -0.049721 -0.044477 10 H 0.002274 -0.042376 0.002274 -0.002377 11 C 0.397084 -0.112861 0.000555 0.003385 12 H -0.024076 0.003386 -0.000042 -0.000062 13 H 0.474401 0.000554 0.001855 -0.000042 14 C 0.000554 5.373202 0.397084 0.387639 15 H 0.001855 0.397084 0.474381 -0.024077 16 H -0.000042 0.387639 -0.024077 0.471752 Mulliken atomic charges: 1 1 C -0.225029 2 H 0.207329 3 C -0.433420 4 H 0.218411 5 H 0.223843 6 C -0.433416 7 H 0.223851 8 H 0.218417 9 C -0.225031 10 H 0.207333 11 C -0.433415 12 H 0.218418 13 H 0.223845 14 C -0.433410 15 H 0.223855 16 H 0.218420 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017700 3 C 0.008834 6 C 0.008851 9 C -0.017698 11 C 0.008848 14 C 0.008865 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212514 2 H 0.027456 3 C 0.084274 4 H 0.018004 5 H -0.009737 6 C 0.084180 7 H -0.009718 8 H 0.018044 9 C -0.212513 10 H 0.027462 11 C 0.084209 12 H 0.018023 13 H -0.009731 14 C 0.084228 15 H -0.009713 16 H 0.018045 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185057 2 H 0.000000 3 C 0.092541 4 H 0.000000 5 H 0.000000 6 C 0.092506 7 H 0.000000 8 H 0.000000 9 C -0.185051 10 H 0.000000 11 C 0.092502 12 H 0.000000 13 H 0.000000 14 C 0.092560 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6421 ZZ= -36.8767 XY= -0.0079 XZ= -2.0258 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3226 ZZ= 2.0879 XY= -0.0079 XZ= -2.0258 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0029 ZZZ= 0.0002 XYY= -0.0001 XXY= -0.0019 XXZ= 0.0001 XZZ= 0.0003 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6145 YYYY= -308.2198 ZZZZ= -86.4962 XXXY= -0.0536 XXXZ= -13.2386 YYYX= -0.0167 YYYZ= -0.0095 ZZZX= -2.6550 ZZZY= -0.0025 XXYY= -111.4774 XXZZ= -73.4589 YYZZ= -68.8251 XXYZ= -0.0042 YYXZ= -4.0253 ZZXY= -0.0024 N-N= 2.317628923041D+02 E-N=-1.001866625785D+03 KE= 2.312267975449D+02 Exact polarizability: 64.162 -0.008 70.937 -5.806 -0.005 49.762 Approx polarizability: 63.872 -0.007 69.186 -7.402 -0.006 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9556 -2.1544 -1.3265 -0.0009 -0.0006 0.0007 Low frequencies --- 2.1331 209.5520 396.0732 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9556 209.5520 396.0732 Red. masses -- 9.8850 2.2189 6.7657 Frc consts -- 3.8966 0.0574 0.6253 IR Inten -- 5.8689 1.5755 0.0000 Raman Activ -- 0.0000 0.0000 16.8923 Depolar (P) -- 0.2812 0.7143 0.3845 Depolar (U) -- 0.4390 0.8333 0.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2390 422.0335 497.0734 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0000 6.3554 0.0000 Raman Activ -- 17.2126 0.0001 3.8798 Depolar (P) -- 0.7500 0.7484 0.5422 Depolar (U) -- 0.8571 0.8561 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1190 574.8582 876.2016 Red. masses -- 1.5774 2.6374 1.6029 Frc consts -- 0.2592 0.5135 0.7251 IR Inten -- 1.2924 0.0000 171.7033 Raman Activ -- 0.0000 36.2268 0.0132 Depolar (P) -- 0.6326 0.7495 0.7219 Depolar (U) -- 0.7749 0.8568 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.35 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.37 -0.03 -0.12 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.31 0.00 -0.17 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.35 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6576 905.3036 909.6721 Red. masses -- 1.3916 1.1816 1.1448 Frc consts -- 0.6301 0.5706 0.5581 IR Inten -- 0.2329 30.2163 0.0001 Raman Activ -- 9.7366 0.0000 0.7406 Depolar (P) -- 0.7221 0.2338 0.7500 Depolar (U) -- 0.8386 0.3790 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.40 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.29 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.26 5 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 6 0.01 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 8 1 0.29 0.02 0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.26 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.32 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.25 13 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 -0.32 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1782 1087.1324 1097.1089 Red. masses -- 1.2973 1.9471 1.2732 Frc consts -- 0.7940 1.3558 0.9029 IR Inten -- 3.4745 0.0000 38.3672 Raman Activ -- 0.0000 36.4669 0.0000 Depolar (P) -- 0.3730 0.1282 0.3412 Depolar (U) -- 0.5434 0.2273 0.5088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 8 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.24 -0.08 0.05 16 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4488 1135.3313 1137.3696 Red. masses -- 1.0524 1.7030 1.0262 Frc consts -- 0.7604 1.2933 0.7821 IR Inten -- 0.0001 4.2950 2.7782 Raman Activ -- 3.5610 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.6728 Depolar (U) -- 0.8571 0.8571 0.8044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 7 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 8 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 16 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9607 1222.0099 1247.4259 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1305 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9924 12.6362 7.7106 Depolar (P) -- 0.6650 0.0865 0.7500 Depolar (U) -- 0.7988 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.07 -0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 7 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 0.00 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.07 0.09 22 23 24 A A A Frequencies -- 1267.2136 1367.8147 1391.5246 Red. masses -- 1.3422 1.4594 1.8717 Frc consts -- 1.2699 1.6088 2.1354 IR Inten -- 6.2053 2.9402 0.0000 Raman Activ -- 0.0000 0.0000 23.8937 Depolar (P) -- 0.7365 0.0897 0.2109 Depolar (U) -- 0.8482 0.1646 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8449 1414.3986 1575.2055 Red. masses -- 1.3656 1.9619 1.4008 Frc consts -- 1.6037 2.3124 2.0478 IR Inten -- 0.0000 1.1713 4.9061 Raman Activ -- 26.1079 0.0002 0.0000 Depolar (P) -- 0.7500 0.7465 0.1889 Depolar (U) -- 0.8571 0.8548 0.3177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9554 1677.6968 1679.4485 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3748 2.0326 IR Inten -- 0.0000 0.1992 11.5292 Raman Activ -- 18.3056 0.0000 0.0010 Depolar (P) -- 0.7500 0.6766 0.7474 Depolar (U) -- 0.8571 0.8071 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.32 -0.04 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6955 1731.9423 3299.1879 Red. masses -- 1.2185 2.5160 1.0604 Frc consts -- 2.0279 4.4465 6.8005 IR Inten -- 0.0006 0.0000 18.8246 Raman Activ -- 18.7578 3.3191 0.4598 Depolar (P) -- 0.7470 0.7500 0.7389 Depolar (U) -- 0.8552 0.8571 0.8498 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 -0.26 3 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 4 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 -0.12 0.35 0.18 5 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.05 0.01 -0.28 6 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.03 0.01 7 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.22 8 1 0.06 -0.15 -0.32 0.03 -0.02 -0.22 -0.10 -0.29 0.15 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.12 -0.35 0.18 13 1 0.07 0.33 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.29 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.22 16 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.10 0.29 0.15 34 35 36 A A A Frequencies -- 3299.6850 3303.9956 3306.0500 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8394 6.8074 IR Inten -- 0.1758 0.0202 42.1555 Raman Activ -- 48.2769 149.0761 0.0612 Depolar (P) -- 0.7500 0.2686 0.3733 Depolar (U) -- 0.8571 0.4234 0.5437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 -0.03 -0.14 0.00 0.36 0.00 0.00 0.01 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 0.10 -0.29 -0.15 0.11 -0.30 -0.16 -0.11 0.31 0.16 5 1 -0.05 -0.01 0.29 -0.04 -0.01 0.24 0.05 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.06 -0.01 -0.34 -0.04 0.01 0.22 -0.06 0.02 0.34 8 1 -0.12 -0.35 0.18 0.10 0.29 -0.15 0.11 0.32 -0.17 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.01 0.00 -0.03 0.14 0.00 -0.36 0.00 0.00 -0.01 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.10 0.29 -0.15 -0.10 -0.30 0.15 0.11 0.30 -0.16 13 1 -0.05 0.01 0.30 0.04 -0.01 -0.23 -0.05 0.01 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.06 0.01 -0.35 0.04 0.01 -0.22 0.06 0.02 -0.34 16 1 -0.12 0.35 0.18 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.9045 3319.4845 3372.4908 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4693 IR Inten -- 26.5665 0.0006 6.2323 Raman Activ -- 0.0036 320.0389 0.0142 Depolar (P) -- 0.2363 0.1414 0.6614 Depolar (U) -- 0.3822 0.2478 0.7962 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 5 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.35 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.37 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1226 3378.4843 3383.0043 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4888 7.4995 IR Inten -- 0.0032 0.0057 43.2926 Raman Activ -- 124.7600 93.1692 0.0189 Depolar (P) -- 0.6438 0.7500 0.7104 Depolar (U) -- 0.7833 0.8571 0.8307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.09 -0.28 -0.14 0.10 -0.28 -0.13 -0.09 0.27 0.13 5 1 0.06 0.03 -0.34 0.06 0.03 -0.38 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 -0.06 0.03 0.37 8 1 0.09 0.28 -0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.09 -0.28 0.14 0.10 0.28 -0.13 -0.09 -0.26 0.13 13 1 -0.06 0.03 0.35 0.06 -0.03 -0.38 -0.06 0.03 0.36 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.36 -0.05 -0.03 0.36 -0.06 -0.03 0.36 16 1 -0.10 0.29 0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 393.12705 447.37972 730.13965 X 0.99990 -0.00053 -0.01382 Y 0.00053 1.00000 -0.00001 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11863 Rotational constants (GHZ): 4.59073 4.03403 2.47178 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.5 (Joules/Mol) 95.77259 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.86 603.19 607.21 715.18 (Kelvin) 759.84 827.09 1260.66 1261.31 1302.53 1308.81 1466.37 1564.14 1578.49 1593.37 1633.49 1636.42 1676.12 1758.20 1794.77 1823.24 1967.98 2002.09 2031.33 2035.00 2266.37 2310.61 2413.83 2416.35 2418.14 2491.88 4746.79 4747.50 4753.71 4756.66 4772.28 4775.99 4852.26 4860.36 4860.88 4867.38 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812770D-57 -57.090032 -131.454657 Total V=0 0.129323D+14 13.111677 30.190752 Vib (Bot) 0.216779D-69 -69.663984 -160.407250 Vib (Bot) 1 0.947984D+00 -0.023199 -0.053418 Vib (Bot) 2 0.451298D+00 -0.345536 -0.795627 Vib (Bot) 3 0.419072D+00 -0.377711 -0.869712 Vib (Bot) 4 0.415408D+00 -0.381525 -0.878494 Vib (Bot) 5 0.331499D+00 -0.479517 -1.104129 Vib (Bot) 6 0.303358D+00 -0.518045 -1.192842 Vib (Bot) 7 0.266442D+00 -0.574398 -1.322600 Vib (V=0) 0.344926D+01 0.537726 1.238159 Vib (V=0) 1 0.157176D+01 0.196387 0.452197 Vib (V=0) 2 0.117355D+01 0.069502 0.160034 Vib (V=0) 3 0.115240D+01 0.061602 0.141844 Vib (V=0) 4 0.115005D+01 0.060716 0.139805 Vib (V=0) 5 0.109991D+01 0.041357 0.095228 Vib (V=0) 6 0.108483D+01 0.035362 0.081423 Vib (V=0) 7 0.106656D+01 0.027986 0.064439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128279D+06 5.108154 11.761959 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028672 -0.000013483 0.000004606 2 1 0.000003655 0.000000775 0.000001686 3 6 0.000007896 0.000005309 -0.000009208 4 1 -0.000005603 -0.000006026 0.000010163 5 1 -0.000002183 -0.000000479 0.000009111 6 6 -0.000015485 0.000013734 -0.000031230 7 1 -0.000006188 -0.000011119 -0.000002842 8 1 0.000000616 0.000005083 -0.000004565 9 6 0.000038170 0.000013751 -0.000011898 10 1 -0.000000673 0.000000078 0.000000780 11 6 -0.000034808 -0.000000175 -0.000003356 12 1 0.000005955 0.000004336 -0.000002593 13 1 0.000002366 -0.000000909 0.000003421 14 6 -0.000019072 -0.000006901 0.000025282 15 1 -0.000002389 -0.000001244 0.000008261 16 1 -0.000000930 -0.000002730 0.000002382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038170 RMS 0.000012356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023843 RMS 0.000004563 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 --- -0.05192 0.00302 0.00880 0.00952 0.01172 Eigenvalues --- 0.01297 0.01606 0.01660 0.01761 0.01784 Eigenvalues --- 0.01991 0.02520 0.02897 0.02943 0.03981 Eigenvalues --- 0.04259 0.04871 0.05638 0.06404 0.07138 Eigenvalues --- 0.07518 0.08049 0.08767 0.09534 0.10094 Eigenvalues --- 0.10409 0.11911 0.14734 0.28022 0.29300 Eigenvalues --- 0.30481 0.32850 0.33885 0.38846 0.38936 Eigenvalues --- 0.39170 0.39186 0.39705 0.39733 0.42543 Eigenvalues --- 0.47435 0.53860 Eigenvectors required to have negative eigenvalues: R12 R8 R15 D18 R4 1 0.41254 -0.36465 0.25962 0.16793 -0.16528 D58 D11 R2 D60 R17 1 0.15447 -0.14380 0.14122 -0.14035 0.13491 Angle between quadratic step and forces= 74.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005360 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62540 0.00000 0.00000 -0.00006 -0.00006 2.62534 R3 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R4 5.05810 0.00000 0.00000 0.00024 0.00024 5.05834 R5 5.24737 0.00000 0.00000 0.00016 0.00016 5.24753 R6 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R7 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R8 4.64302 -0.00001 0.00000 0.00029 0.00029 4.64331 R9 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R10 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R11 5.05817 0.00000 0.00000 0.00018 0.00018 5.05834 R12 3.81792 0.00001 0.00000 0.00014 0.00014 3.81806 R13 5.24727 0.00000 0.00000 0.00026 0.00026 5.24753 R14 6.57522 0.00000 0.00000 0.00020 0.00020 6.57542 R15 4.64309 0.00001 0.00000 0.00022 0.00022 4.64331 R16 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R17 2.62536 0.00001 0.00000 -0.00002 -0.00002 2.62534 R18 2.62536 -0.00002 0.00000 -0.00002 -0.00002 2.62534 R19 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R20 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R21 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R22 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A3 1.90968 0.00000 0.00000 -0.00006 -0.00006 1.90962 A4 1.51525 0.00000 0.00000 -0.00004 -0.00004 1.51520 A5 2.10310 0.00000 0.00000 0.00004 0.00004 2.10314 A6 0.83110 0.00000 0.00000 0.00007 0.00007 0.83117 A7 1.03808 0.00000 0.00000 0.00005 0.00005 1.03813 A8 1.67938 0.00001 0.00000 0.00005 0.00005 1.67943 A9 1.86635 0.00001 0.00000 0.00006 0.00006 1.86640 A10 2.07693 0.00001 0.00000 0.00014 0.00014 2.07707 A11 2.07468 0.00000 0.00000 0.00007 0.00007 2.07474 A12 2.22234 0.00000 0.00000 -0.00006 -0.00006 2.22228 A13 1.98652 -0.00001 0.00000 -0.00001 -0.00001 1.98651 A14 1.51997 -0.00001 0.00000 -0.00016 -0.00016 1.51981 A15 1.43584 0.00000 0.00000 -0.00015 -0.00015 1.43568 A16 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A17 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A18 1.46222 0.00000 0.00000 -0.00006 -0.00006 1.46216 A19 1.77770 0.00000 0.00000 -0.00008 -0.00008 1.77762 A20 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A21 1.68309 0.00000 0.00000 0.00007 0.00007 1.68316 A22 1.90965 0.00000 0.00000 -0.00002 -0.00002 1.90962 A23 1.67935 0.00000 0.00000 0.00008 0.00008 1.67943 A24 0.54019 0.00000 0.00000 0.00000 0.00000 0.54019 A25 1.51521 0.00000 0.00000 -0.00001 -0.00001 1.51520 A26 1.86635 0.00000 0.00000 0.00005 0.00005 1.86640 A27 1.03812 0.00000 0.00000 0.00001 0.00001 1.03813 A28 1.99485 0.00000 0.00000 -0.00001 -0.00001 1.99483 A29 1.80627 0.00000 0.00000 0.00006 0.00006 1.80633 A30 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A31 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A32 2.10310 0.00000 0.00000 0.00004 0.00004 2.10314 A33 1.46224 -0.00001 0.00000 -0.00008 -0.00008 1.46216 A34 2.28770 0.00000 0.00000 -0.00007 -0.00007 2.28763 A35 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A36 2.07473 -0.00001 0.00000 0.00002 0.00002 2.07474 A37 1.98647 0.00000 0.00000 0.00005 0.00005 1.98651 A38 0.94123 0.00000 0.00000 0.00006 0.00006 0.94129 A39 1.68308 0.00000 0.00000 0.00008 0.00008 1.68316 A40 1.75528 0.00000 0.00000 0.00001 0.00001 1.75528 A41 1.43560 0.00000 0.00000 0.00009 0.00009 1.43568 A42 1.51977 0.00000 0.00000 0.00004 0.00004 1.51981 A43 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A44 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A45 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 D1 0.31567 0.00000 0.00000 -0.00010 -0.00010 0.31556 D2 2.87077 0.00001 0.00000 0.00026 0.00026 2.87103 D3 -1.61236 0.00000 0.00000 0.00005 0.00005 -1.61230 D4 3.10274 0.00000 0.00000 -0.00005 -0.00005 3.10268 D5 -0.62534 0.00001 0.00000 0.00031 0.00031 -0.62503 D6 1.17471 0.00000 0.00000 0.00010 0.00010 1.17482 D7 1.90797 0.00000 0.00000 -0.00016 -0.00016 1.90781 D8 -1.82011 0.00000 0.00000 0.00020 0.00020 -1.81991 D9 -0.02005 0.00000 0.00000 0.00000 0.00000 -0.02006 D10 1.48678 0.00000 0.00000 -0.00013 -0.00013 1.48665 D11 -2.24130 0.00000 0.00000 0.00023 0.00023 -2.24107 D12 -0.44125 0.00000 0.00000 0.00002 0.00002 -0.44122 D13 -2.87102 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D14 -0.31553 0.00000 0.00000 -0.00003 -0.00003 -0.31556 D15 2.02401 0.00000 0.00000 -0.00005 -0.00005 2.02396 D16 1.59227 0.00000 0.00000 -0.00003 -0.00003 1.59224 D17 0.62510 0.00000 0.00000 -0.00007 -0.00007 0.62503 D18 -3.10260 0.00000 0.00000 -0.00009 -0.00009 -3.10268 D19 -0.76306 0.00000 0.00000 -0.00010 -0.00010 -0.76316 D20 -1.19479 0.00000 0.00000 -0.00008 -0.00008 -1.19487 D21 1.38816 0.00000 0.00000 0.00003 0.00003 1.38819 D22 -2.33954 0.00000 0.00000 0.00002 0.00002 -2.33952 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -0.43174 0.00000 0.00000 0.00002 0.00002 -0.43172 D25 1.74386 0.00000 0.00000 0.00002 0.00002 1.74388 D26 -1.98384 0.00000 0.00000 0.00000 0.00000 -1.98384 D27 0.35570 0.00000 0.00000 -0.00002 -0.00002 0.35568 D28 -0.07604 0.00000 0.00000 0.00001 0.00001 -0.07603 D29 -2.14400 0.00000 0.00000 0.00003 0.00003 -2.14397 D30 1.98358 0.00000 0.00000 0.00008 0.00008 1.98366 D31 2.20392 0.00000 0.00000 -0.00004 -0.00004 2.20388 D32 0.04832 0.00000 0.00000 0.00001 0.00001 0.04833 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.15560 0.00000 0.00000 0.00005 0.00005 -2.15555 D35 0.04560 0.00000 0.00000 0.00001 0.00001 0.04562 D36 -2.13376 0.00000 0.00000 0.00000 0.00000 -2.13376 D37 2.15069 0.00000 0.00000 -0.00004 -0.00004 2.15065 D38 2.14396 0.00000 0.00000 0.00001 0.00001 2.14397 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -1.15841 0.00000 0.00000 0.00001 0.00001 -1.15839 D41 3.10456 0.00000 0.00000 -0.00002 -0.00002 3.10453 D42 3.00683 0.00001 0.00000 0.00007 0.00007 3.00690 D43 0.98661 0.00000 0.00000 0.00003 0.00003 0.98664 D44 3.07804 0.00000 0.00000 -0.00005 -0.00005 3.07799 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 2.33964 0.00000 0.00000 -0.00012 -0.00012 2.33952 D47 -1.38828 0.00000 0.00000 0.00009 0.00009 -1.38819 D48 -0.35568 0.00000 0.00000 -0.00001 -0.00001 -0.35568 D49 1.98396 0.00000 0.00000 -0.00012 -0.00012 1.98384 D50 -1.74396 0.00000 0.00000 0.00008 0.00008 -1.74388 D51 0.20126 0.00000 0.00000 0.00000 0.00000 0.20127 D52 2.54091 0.00000 0.00000 -0.00012 -0.00012 2.54079 D53 -1.18701 0.00000 0.00000 0.00009 0.00009 -1.18692 D54 -2.02394 0.00000 0.00000 -0.00002 -0.00002 -2.02396 D55 0.31570 0.00000 0.00000 -0.00014 -0.00014 0.31556 D56 2.87097 0.00000 0.00000 0.00007 0.00007 2.87103 D57 0.76312 0.00000 0.00000 0.00004 0.00004 0.76316 D58 3.10277 0.00000 0.00000 -0.00008 -0.00008 3.10268 D59 -0.62515 0.00000 0.00000 0.00012 0.00012 -0.62503 D60 2.24100 0.00000 0.00000 0.00007 0.00007 2.24107 D61 -1.48659 0.00000 0.00000 -0.00005 -0.00005 -1.48665 D62 -2.87110 0.00000 0.00000 0.00007 0.00007 -2.87103 D63 -0.31551 0.00000 0.00000 -0.00006 -0.00006 -0.31556 D64 0.62501 0.00000 0.00000 0.00002 0.00002 0.62503 D65 -3.10258 0.00000 0.00000 -0.00011 -0.00011 -3.10268 D66 -0.02496 0.00000 0.00000 -0.00001 -0.00001 -0.02497 D67 -1.92033 0.00000 0.00000 0.00013 0.00013 -1.92020 D68 1.77942 0.00000 0.00000 -0.00005 -0.00005 1.77937 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000255 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-7.682775D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6766 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7768 -DE/DX = 0.0 ! ! R6 R(3,4) 1.076 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,12) 2.457 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,9) 2.6767 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R13 R(7,9) 2.7767 -DE/DX = 0.0 ! ! R14 R(8,9) 3.4795 -DE/DX = 0.0 ! ! R15 R(8,14) 2.457 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R18 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R19 R(11,12) 1.076 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R22 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1931 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.4166 -DE/DX = 0.0 ! ! A4 A(2,1,13) 86.8172 -DE/DX = 0.0 ! ! A5 A(3,1,6) 120.499 -DE/DX = 0.0 ! ! A6 A(3,1,11) 47.6185 -DE/DX = 0.0 ! ! A7 A(3,1,13) 59.4778 -DE/DX = 0.0 ! ! A8 A(6,1,11) 96.2215 -DE/DX = 0.0 ! ! A9 A(6,1,13) 106.9339 -DE/DX = 0.0 ! ! A10 A(1,3,4) 118.9996 -DE/DX = 0.0 ! ! A11 A(1,3,5) 118.8702 -DE/DX = 0.0 ! ! A12 A(1,3,12) 127.3306 -DE/DX = 0.0 ! ! A13 A(4,3,5) 113.8192 -DE/DX = 0.0 ! ! A14 A(4,3,12) 87.0878 -DE/DX = 0.0 ! ! A15 A(5,3,12) 82.2675 -DE/DX = 0.0 ! ! A16 A(1,6,7) 118.8771 -DE/DX = 0.0 ! ! A17 A(1,6,8) 119.0084 -DE/DX = 0.0 ! ! A18 A(1,6,9) 83.7788 -DE/DX = 0.0 ! ! A19 A(1,6,14) 101.8549 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.816 -DE/DX = 0.0 ! ! A21 A(7,6,14) 96.4341 -DE/DX = 0.0 ! ! A22 A(6,9,10) 109.4147 -DE/DX = 0.0 ! ! A23 A(6,9,11) 96.2197 -DE/DX = 0.0 ! ! A24 A(7,9,8) 30.9504 -DE/DX = 0.0 ! ! A25 A(7,9,10) 86.8152 -DE/DX = 0.0 ! ! A26 A(7,9,11) 106.9339 -DE/DX = 0.0 ! ! A27 A(7,9,14) 59.48 -DE/DX = 0.0 ! ! A28 A(8,9,10) 114.2963 -DE/DX = 0.0 ! ! A29 A(8,9,11) 103.4915 -DE/DX = 0.0 ! ! A30 A(10,9,11) 118.1926 -DE/DX = 0.0 ! ! A31 A(10,9,14) 118.1913 -DE/DX = 0.0 ! ! A32 A(11,9,14) 120.499 -DE/DX = 0.0 ! ! A33 A(1,11,9) 83.78 -DE/DX = 0.0 ! ! A34 A(1,11,12) 131.0756 -DE/DX = 0.0 ! ! A35 A(9,11,12) 119.0053 -DE/DX = 0.0 ! ! A36 A(9,11,13) 118.8731 -DE/DX = 0.0 ! ! A37 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A38 A(3,12,11) 53.9284 -DE/DX = 0.0 ! ! A39 A(6,14,15) 96.4332 -DE/DX = 0.0 ! ! A40 A(6,14,16) 100.57 -DE/DX = 0.0 ! ! A41 A(8,14,15) 82.2537 -DE/DX = 0.0 ! ! A42 A(8,14,16) 87.0765 -DE/DX = 0.0 ! ! A43 A(9,14,15) 118.8769 -DE/DX = 0.0 ! ! A44 A(9,14,16) 119.0096 -DE/DX = 0.0 ! ! A45 A(15,14,16) 113.818 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0863 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4831 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -92.3812 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7737 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8295 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) 67.3061 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) 109.3186 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) -104.2846 -DE/DX = 0.0 ! ! D9 D(11,1,3,12) -1.149 -DE/DX = 0.0 ! ! D10 D(13,1,3,4) 85.186 -DE/DX = 0.0 ! ! D11 D(13,1,3,5) -128.4173 -DE/DX = 0.0 ! ! D12 D(13,1,3,12) -25.2816 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -164.4974 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -18.0788 -DE/DX = 0.0 ! ! D15 D(2,1,6,9) 115.9671 -DE/DX = 0.0 ! ! D16 D(2,1,6,14) 91.2304 -DE/DX = 0.0 ! ! D17 D(3,1,6,7) 35.8157 -DE/DX = 0.0 ! ! D18 D(3,1,6,8) -177.7657 -DE/DX = 0.0 ! ! D19 D(3,1,6,9) -43.7198 -DE/DX = 0.0 ! ! D20 D(3,1,6,14) -68.4565 -DE/DX = 0.0 ! ! D21 D(11,1,6,7) 79.5355 -DE/DX = 0.0 ! ! D22 D(11,1,6,8) -134.0459 -DE/DX = 0.0 ! ! D23 D(11,1,6,9) 0.0 -DE/DX = 0.0 ! ! D24 D(11,1,6,14) -24.7367 -DE/DX = 0.0 ! ! D25 D(13,1,6,7) 99.9157 -DE/DX = 0.0 ! ! D26 D(13,1,6,8) -113.6658 -DE/DX = 0.0 ! ! D27 D(13,1,6,9) 20.3801 -DE/DX = 0.0 ! ! D28 D(13,1,6,14) -4.3565 -DE/DX = 0.0 ! ! D29 D(2,1,11,9) -122.8422 -DE/DX = 0.0 ! ! D30 D(2,1,11,12) 113.6508 -DE/DX = 0.0 ! ! D31 D(3,1,11,9) 126.2753 -DE/DX = 0.0 ! ! D32 D(3,1,11,12) 2.7683 -DE/DX = 0.0 ! ! D33 D(6,1,11,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,1,11,12) -123.507 -DE/DX = 0.0 ! ! D35 D(1,3,12,11) 2.6128 -DE/DX = 0.0 ! ! D36 D(4,3,12,11) -122.2556 -DE/DX = 0.0 ! ! D37 D(5,3,12,11) 123.2256 -DE/DX = 0.0 ! ! D38 D(1,6,9,10) 122.8401 -DE/DX = 0.0 ! ! D39 D(1,6,9,11) 0.0 -DE/DX = 0.0 ! ! D40 D(1,6,14,15) -66.3718 -DE/DX = 0.0 ! ! D41 D(1,6,14,16) 177.8781 -DE/DX = 0.0 ! ! D42 D(7,6,14,15) 172.2787 -DE/DX = 0.0 ! ! D43 D(7,6,14,16) 56.5286 -DE/DX = 0.0 ! ! D44 D(6,8,9,14) 176.3587 -DE/DX = 0.0 ! ! D45 D(6,9,11,1) 0.0 -DE/DX = 0.0 ! ! D46 D(6,9,11,12) 134.0517 -DE/DX = 0.0 ! ! D47 D(6,9,11,13) -79.5424 -DE/DX = 0.0 ! ! D48 D(7,9,11,1) -20.3789 -DE/DX = 0.0 ! ! D49 D(7,9,11,12) 113.6728 -DE/DX = 0.0 ! ! D50 D(7,9,11,13) -99.9213 -DE/DX = 0.0 ! ! D51 D(8,9,11,1) 11.5316 -DE/DX = 0.0 ! ! D52 D(8,9,11,12) 145.5833 -DE/DX = 0.0 ! ! D53 D(8,9,11,13) -68.0108 -DE/DX = 0.0 ! ! D54 D(10,9,11,1) -115.9634 -DE/DX = 0.0 ! ! D55 D(10,9,11,12) 18.0883 -DE/DX = 0.0 ! ! D56 D(10,9,11,13) 164.4942 -DE/DX = 0.0 ! ! D57 D(14,9,11,1) 43.7237 -DE/DX = 0.0 ! ! D58 D(14,9,11,12) 177.7754 -DE/DX = 0.0 ! ! D59 D(14,9,11,13) -35.8187 -DE/DX = 0.0 ! ! D60 D(7,9,14,15) 128.3997 -DE/DX = 0.0 ! ! D61 D(7,9,14,16) -85.1756 -DE/DX = 0.0 ! ! D62 D(10,9,14,15) -164.502 -DE/DX = 0.0 ! ! D63 D(10,9,14,16) -18.0773 -DE/DX = 0.0 ! ! D64 D(11,9,14,15) 35.8107 -DE/DX = 0.0 ! ! D65 D(11,9,14,16) -177.7646 -DE/DX = 0.0 ! ! D66 D(1,11,12,3) -1.4301 -DE/DX = 0.0 ! ! D67 D(9,11,12,3) -110.027 -DE/DX = 0.0 ! ! D68 D(13,11,12,3) 101.9531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP44|Freq|RHF|3-21G|C6H10|WSC108|09-Feb-2011|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Optimisation of Chair TS (Berny)||0,1|C,0.1989897672,0.5259919648,-0.2459463983|H,0 .0889003831,1.5803670067,-0.4293153505|C,-0.8572554566,-0.1499853242,0 .3520192314|H,-1.8345838567,0.3000797421,0.3464299535|H,-0.8737430837, -1.2234448965,0.3144687413|C,1.4826167621,-0.0045899517,-0.2165427094| H,1.6055970389,-1.0693762999,-0.2877188093|H,2.2892198254,0.5562436711 ,-0.6554129037|C,0.8932207925,-0.5292586871,2.3411679914|H,1.003285971 1,-1.5836441947,2.524490503|C,-0.3904095958,0.0013347994,2.3117286154| H,-1.1969871866,-0.559497896,2.7506908032|H,-0.5133183099,1.0661408959 ,2.3830093829|C,1.9494821693,0.14673264,1.7432999075|H,1.9659225822,1. 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 18:52:59 2011.