Entering Link 1 = C:\G09W\l1.exe PID= 3004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %mem=250MB %chk=H:\yr 3\computational lab\Module_3\cope rearrangement\Hexadiene_anti_react_ 2_opt_6-31G(d).chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.95616 -0.2189 -0.14689 H -2.97493 -1.29337 -0.15407 H -3.87275 0.27467 -0.40838 C -1.87025 0.45419 0.16936 H -1.89032 1.53093 0.16588 C -0.54397 -0.16984 0.52762 H -0.64948 -1.24683 0.60283 H -0.21011 0.19763 1.49295 C 0.5439 0.1697 -0.52736 H 0.64927 1.24672 -0.60253 H 0.20998 -0.19776 -1.4927 C 1.87017 -0.45415 -0.16906 H 1.89023 -1.5309 -0.16504 C 2.95631 0.219 0.14636 H 2.97517 1.29347 0.15306 H 3.87294 -0.27455 0.40774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0855 estimate D2E/DX2 ! ! R8 R(6,9) 1.553 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0855 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.309 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.825 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8656 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6799 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8034 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5083 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9722 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9665 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3468 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7196 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4093 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3399 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4022 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3376 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3477 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7188 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9733 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9744 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5087 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8073 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6759 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8253 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8643 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.31 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9641 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.1402 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1899 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.0856 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.8094 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.2715 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6341 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.2537 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.7915 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3028 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2252 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9471 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9933 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9961 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.8238 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2358 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.8255 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9978 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9426 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2752 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6786 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2888 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7574 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8221 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2242 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1197 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0982 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9672 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.185 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956163 -0.218899 -0.146887 2 1 0 -2.974931 -1.293374 -0.154066 3 1 0 -3.872752 0.274672 -0.408375 4 6 0 -1.870249 0.454187 0.169365 5 1 0 -1.890324 1.530929 0.165884 6 6 0 -0.543966 -0.169839 0.527618 7 1 0 -0.649481 -1.246829 0.602826 8 1 0 -0.210107 0.197634 1.492950 9 6 0 0.543898 0.169704 -0.527361 10 1 0 0.649271 1.246718 -0.602527 11 1 0 0.209979 -0.197758 -1.492700 12 6 0 1.870174 -0.454152 -0.169057 13 1 0 1.890228 -1.530901 -0.165037 14 6 0 2.956307 0.218998 0.146364 15 1 0 2.975166 1.293471 0.153056 16 1 0 3.872943 -0.274550 0.407740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074663 0.000000 3 H 1.073370 1.824698 0.000000 4 C 1.316157 2.092581 2.091896 0.000000 5 H 2.072616 3.042273 2.416190 1.076935 0.000000 6 C 2.505206 2.763442 3.486329 1.508900 2.199124 7 H 2.634292 2.445970 3.704993 2.138134 3.073525 8 H 3.225428 3.546832 4.127461 2.138636 2.522282 9 C 3.542061 3.829113 4.419499 2.528727 2.873841 10 H 3.918519 4.448373 4.629391 2.751709 2.668479 11 H 3.440365 3.624358 4.250605 2.741321 3.185990 12 C 4.832118 4.917272 5.793933 3.863984 4.265452 13 H 5.020874 4.870966 6.044108 4.265393 4.876155 14 C 5.935912 6.128386 6.851780 4.832338 5.021094 15 H 6.128449 6.495363 6.946016 4.917592 4.871298 16 H 6.851817 6.946006 7.807911 5.794146 6.044295 6 7 8 9 10 6 C 0.000000 7 H 1.084757 0.000000 8 H 1.085525 1.752668 0.000000 9 C 1.552970 2.169803 2.156608 0.000000 10 H 2.169718 3.058989 2.496023 1.084764 0.000000 11 H 2.156593 2.496088 3.040873 1.085545 1.752682 12 C 2.528688 2.751873 2.741289 1.508836 2.138097 13 H 2.873597 2.668414 3.185618 2.199076 3.073521 14 C 3.542381 3.919020 3.440920 2.505205 2.634286 15 H 3.829603 4.448987 3.625209 2.763491 2.445992 16 H 4.419776 4.629871 4.251110 3.486304 3.704990 11 12 13 14 15 11 H 0.000000 12 C 2.138695 0.000000 13 H 2.522537 1.076943 0.000000 14 C 3.225296 1.316171 2.072593 0.000000 15 H 3.546623 2.092594 3.042261 1.074659 0.000000 16 H 4.127332 2.091897 2.416123 1.073372 1.824707 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 -2.956163 -0.218899 -0.146887 2 1 0 -2.974931 -1.293373 -0.154066 3 1 0 -3.872752 0.274672 -0.408375 4 6 0 -1.870249 0.454187 0.169365 5 1 0 -1.890324 1.530929 0.165884 6 6 0 -0.543966 -0.169839 0.527618 7 1 0 -0.649481 -1.246829 0.602826 8 1 0 -0.210107 0.197634 1.492950 9 6 0 0.543898 0.169704 -0.527361 10 1 0 0.649271 1.246718 -0.602527 11 1 0 0.209979 -0.197758 -1.492700 12 6 0 1.870174 -0.454152 -0.169057 13 1 0 1.890228 -1.530901 -0.165037 14 6 0 2.956307 0.218998 0.146364 15 1 0 2.975166 1.293471 0.153056 16 1 0 3.872943 -0.274550 0.407740 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9027568 1.3638946 1.3466772 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0942379132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609548874 A.U. after 13 cycles Convg = 0.2465D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71178 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40157 -0.38035 -0.35150 -0.34131 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24778 Alpha virt. eigenvalues -- 0.02331 0.03338 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15610 0.16313 0.19168 0.19233 Alpha virt. eigenvalues -- 0.19684 0.20899 0.24095 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37756 0.38181 0.48663 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53213 0.54914 0.58116 0.60413 0.60609 Alpha virt. eigenvalues -- 0.65290 0.67151 0.68469 0.69642 0.70100 Alpha virt. eigenvalues -- 0.75212 0.76897 0.79561 0.84321 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88793 0.90953 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97900 1.00196 1.11372 Alpha virt. eigenvalues -- 1.18446 1.19750 1.31231 1.32483 1.34806 Alpha virt. eigenvalues -- 1.37446 1.47132 1.49152 1.60036 1.61917 Alpha virt. eigenvalues -- 1.68261 1.71875 1.75974 1.84550 1.91067 Alpha virt. eigenvalues -- 1.92665 1.95276 2.00607 2.00713 2.02945 Alpha virt. eigenvalues -- 2.10830 2.14556 2.21389 2.25218 2.26401 Alpha virt. eigenvalues -- 2.37025 2.38049 2.43403 2.47894 2.51593 Alpha virt. eigenvalues -- 2.61157 2.64065 2.79173 2.80634 2.87304 Alpha virt. eigenvalues -- 2.94864 4.11922 4.14381 4.19006 4.33371 Alpha virt. eigenvalues -- 4.40024 4.51776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993752 0.370522 0.366701 0.696096 -0.049091 -0.032587 2 H 0.370522 0.575946 -0.045748 -0.035490 0.006650 -0.013611 3 H 0.366701 -0.045748 0.570555 -0.024946 -0.008985 0.005340 4 C 0.696096 -0.035490 -0.024946 4.758336 0.368940 0.389220 5 H -0.049091 0.006650 -0.008985 0.368940 0.610572 -0.057378 6 C -0.032587 -0.013611 0.005340 0.389220 -0.057378 5.051661 7 H -0.007223 0.007238 0.000047 -0.037324 0.005548 0.369319 8 H 0.001493 0.000174 -0.000224 -0.031332 -0.002379 0.364662 9 C -0.002437 0.000233 -0.000113 -0.043172 -0.001890 0.355117 10 H 0.000078 0.000025 0.000005 -0.002158 0.003952 -0.038301 11 H 0.002033 0.000101 -0.000066 0.000365 -0.000183 -0.043133 12 C -0.000024 -0.000013 0.000002 0.004243 0.000007 -0.043171 13 H 0.000001 0.000000 0.000000 0.000008 0.000006 -0.001892 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002430 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.007223 0.001493 -0.002437 0.000078 0.002033 -0.000024 2 H 0.007238 0.000174 0.000233 0.000025 0.000101 -0.000013 3 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 4 C -0.037324 -0.031332 -0.043172 -0.002158 0.000365 0.004243 5 H 0.005548 -0.002379 -0.001890 0.003952 -0.000183 0.000007 6 C 0.369319 0.364662 0.355117 -0.038301 -0.043133 -0.043171 7 H 0.594838 -0.035775 -0.038293 0.005535 -0.004712 -0.002159 8 H -0.035775 0.592144 -0.043130 -0.004712 0.006383 0.000366 9 C -0.038293 -0.043130 5.051636 0.369319 0.364665 0.389229 10 H 0.005535 -0.004712 0.369319 0.594849 -0.035773 -0.037330 11 H -0.004712 0.006383 0.364665 -0.035773 0.592126 -0.031328 12 C -0.002159 0.000366 0.389229 -0.037330 -0.031328 4.758298 13 H 0.003953 -0.000183 -0.057387 0.005549 -0.002376 0.368939 14 C 0.000078 0.002029 -0.032582 -0.007221 0.001487 0.696088 15 H 0.000025 0.000100 -0.013611 0.007239 0.000174 -0.035488 16 H 0.000005 -0.000066 0.005340 0.000047 -0.000224 -0.024941 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000008 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001892 -0.002430 0.000233 -0.000113 7 H 0.003953 0.000078 0.000025 0.000005 8 H -0.000183 0.002029 0.000100 -0.000066 9 C -0.057387 -0.032582 -0.013611 0.005340 10 H 0.005549 -0.007221 0.007239 0.000047 11 H -0.002376 0.001487 0.000174 -0.000224 12 C 0.368939 0.696088 -0.035488 -0.024941 13 H 0.610586 -0.049092 0.006651 -0.008986 14 C -0.049092 4.993778 0.370520 0.366699 15 H 0.006651 0.370520 0.575943 -0.045747 16 H -0.008986 0.366699 -0.045747 0.570552 Mulliken atomic charges: 1 1 C -0.339311 2 H 0.133972 3 H 0.137430 4 C -0.042752 5 H 0.124229 6 C -0.302936 7 H 0.138900 8 H 0.150449 9 C -0.302922 10 H 0.138897 11 H 0.150462 12 C -0.042718 13 H 0.124224 14 C -0.339327 15 H 0.133972 16 H 0.137431 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067909 4 C 0.081478 6 C -0.013587 9 C -0.013563 12 C 0.081505 14 C -0.067923 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4338 YY= -35.6263 ZZ= -40.3332 XY= -0.1193 XZ= 1.2057 YZ= 0.2603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3027 YY= 2.5048 ZZ= -2.2021 XY= -0.1193 XZ= 1.2057 YZ= 0.2603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0039 YYY= 0.0003 ZZZ= 0.0007 XYY= -0.0002 XXY= 0.0012 XXZ= -0.0036 XZZ= -0.0019 YZZ= 0.0000 YYZ= 0.0004 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9336 YYYY= -98.7783 ZZZZ= -86.3463 XXXY= -6.2877 XXXZ= 27.8142 YYYX= 0.9408 YYYZ= 0.2286 ZZZX= -0.1013 ZZZY= 1.1440 XXYY= -182.6270 XXZZ= -209.6560 YYZZ= -33.1668 XXYZ= -1.1733 YYXZ= 0.2551 ZZXY= -0.1629 N-N= 2.130942379132D+02 E-N=-9.683888887852D+02 KE= 2.325010602226D+02 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 -0.010361306 -0.004734257 -0.002906854 2 1 -0.000118385 -0.010003994 0.000000597 3 1 -0.008672170 0.004423321 -0.002539185 4 6 0.019015943 -0.001607671 0.007138459 5 1 -0.000416083 0.010237687 -0.000317930 6 6 -0.003580684 0.008543885 -0.012528462 7 1 -0.000986868 -0.008110546 0.001374585 8 1 0.002861973 0.002110399 0.007776109 9 6 0.003537770 -0.008519125 0.012536593 10 1 0.000991702 0.008106600 -0.001381934 11 1 -0.002848131 -0.002112201 -0.007764496 12 6 -0.018971312 0.001587281 -0.007147075 13 1 0.000412901 -0.010234088 0.000322916 14 6 0.010342387 0.004727682 0.002907539 15 1 0.000121505 0.010006159 -0.000010964 16 1 0.008670760 -0.004421134 0.002540101 ------------------------------------------------------------------- Cartesian Forces: Max 0.019015943 RMS 0.007196127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022386526 RMS 0.005331231 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05450 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27400 0.31461 0.31468 Eigenvalues --- 0.35333 0.35335 0.35425 0.35426 0.36366 Eigenvalues --- 0.36367 0.36647 0.36647 0.36807 0.36807 Eigenvalues --- 0.62895 0.62899 RFO step: Lambda=-4.26432219D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02350934 RMS(Int)= 0.00008625 Iteration 2 RMS(Cart)= 0.00008862 RMS(Int)= 0.00001697 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 R2 2.02838 0.01006 0.00000 0.02702 0.02702 2.05539 R3 2.48718 0.02239 0.00000 0.03535 0.03535 2.52253 R4 2.03511 0.01025 0.00000 0.02785 0.02785 2.06296 R5 2.85141 -0.00053 0.00000 -0.00167 -0.00167 2.84974 R6 2.04989 0.00824 0.00000 0.02299 0.02299 2.07288 R7 2.05134 0.00851 0.00000 0.02380 0.02380 2.07514 R8 2.93469 0.00002 0.00000 0.00007 0.00007 2.93476 R9 2.04991 0.00824 0.00000 0.02298 0.02298 2.07289 R10 2.05138 0.00850 0.00000 0.02376 0.02376 2.07514 R11 2.85129 -0.00051 0.00000 -0.00159 -0.00159 2.84970 R12 2.03513 0.01024 0.00000 0.02784 0.02784 2.06296 R13 2.48720 0.02237 0.00000 0.03533 0.03533 2.52253 R14 2.03081 0.01001 0.00000 0.02699 0.02699 2.05780 R15 2.02838 0.01006 0.00000 0.02701 0.02701 2.05539 A1 2.02997 -0.00011 0.00000 -0.00064 -0.00064 2.02934 A2 2.12625 -0.00025 0.00000 -0.00153 -0.00153 2.12472 A3 2.12696 0.00036 0.00000 0.00217 0.00217 2.12913 A4 2.08881 -0.00109 0.00000 -0.00537 -0.00538 2.08343 A5 2.17823 0.00159 0.00000 0.00707 0.00707 2.18530 A6 2.01600 -0.00050 0.00000 -0.00174 -0.00174 2.01426 A7 1.91938 -0.00120 0.00000 -0.00436 -0.00443 1.91495 A8 1.91928 -0.00054 0.00000 -0.00039 -0.00040 1.91888 A9 1.94337 0.00303 0.00000 0.01628 0.01625 1.95962 A10 1.88006 -0.00007 0.00000 -0.00963 -0.00965 1.87041 A11 1.90955 -0.00025 0.00000 0.00220 0.00218 1.91173 A12 1.89089 -0.00107 0.00000 -0.00494 -0.00496 1.88593 A13 1.90943 -0.00024 0.00000 0.00230 0.00228 1.91171 A14 1.89085 -0.00107 0.00000 -0.00492 -0.00494 1.88591 A15 1.94338 0.00304 0.00000 0.01630 0.01626 1.95965 A16 1.88005 -0.00007 0.00000 -0.00963 -0.00965 1.87040 A17 1.91940 -0.00120 0.00000 -0.00436 -0.00443 1.91497 A18 1.91942 -0.00055 0.00000 -0.00053 -0.00054 1.91888 A19 2.01601 -0.00049 0.00000 -0.00174 -0.00174 2.01427 A20 2.17830 0.00158 0.00000 0.00703 0.00703 2.18533 A21 2.08874 -0.00108 0.00000 -0.00533 -0.00534 2.08340 A22 2.12625 -0.00025 0.00000 -0.00153 -0.00153 2.12472 A23 2.12693 0.00036 0.00000 0.00218 0.00218 2.12911 A24 2.02999 -0.00011 0.00000 -0.00065 -0.00065 2.02935 D1 -3.14097 0.00001 0.00000 -0.00028 -0.00028 -3.14125 D2 0.01990 0.00007 0.00000 0.00254 0.00254 0.02244 D3 -0.00331 0.00003 0.00000 0.00019 0.00019 -0.00312 D4 -3.12563 0.00009 0.00000 0.00301 0.00301 -3.12262 D5 -0.11885 -0.00059 0.00000 0.00086 0.00087 -0.11798 D6 -2.18640 0.00055 0.00000 0.01557 0.01558 -2.17082 D7 2.00074 0.00029 0.00000 0.01150 0.01148 2.01222 D8 3.04130 -0.00053 0.00000 0.00362 0.00363 3.04493 D9 0.97375 0.00061 0.00000 0.01833 0.01834 0.99208 D10 -1.12230 0.00035 0.00000 0.01426 0.01424 -1.10805 D11 1.01622 -0.00031 0.00000 -0.00668 -0.00672 1.00950 D12 -1.02882 0.00051 0.00000 0.00635 0.00633 -1.02249 D13 3.14148 0.00000 0.00000 0.00009 0.00009 3.14156 D14 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D15 1.09648 0.00083 0.00000 0.01304 0.01306 1.10954 D16 -1.01641 0.00032 0.00000 0.00678 0.00682 -1.00959 D17 -1.09651 -0.00083 0.00000 -0.01309 -0.01310 -1.10962 D18 -3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14157 D19 1.02874 -0.00051 0.00000 -0.00632 -0.00630 1.02245 D20 1.12181 -0.00036 0.00000 -0.01431 -0.01430 1.10751 D21 -2.00152 -0.00029 0.00000 -0.01131 -0.01130 -2.01281 D22 -3.04191 0.00054 0.00000 -0.00354 -0.00355 -3.04546 D23 0.11794 0.00060 0.00000 -0.00054 -0.00055 0.11739 D24 -0.97428 -0.00062 0.00000 -0.01834 -0.01834 -0.99262 D25 2.18557 -0.00055 0.00000 -0.01534 -0.01534 2.17023 D26 -0.01954 -0.00008 0.00000 -0.00281 -0.00281 -0.02235 D27 3.12585 -0.00009 0.00000 -0.00320 -0.00320 3.12266 D28 3.14102 -0.00002 0.00000 0.00026 0.00026 3.14128 D29 0.00323 -0.00003 0.00000 -0.00012 -0.00013 0.00310 Item Value Threshold Converged? Maximum Force 0.022387 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.078363 0.001800 NO RMS Displacement 0.023474 0.001200 NO Predicted change in Energy=-2.159015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986551 -0.223982 -0.145726 2 1 0 -3.011026 -1.312643 -0.149212 3 1 0 -3.914220 0.279284 -0.408734 4 6 0 -1.879383 0.452474 0.168039 5 1 0 -1.898270 1.543947 0.159483 6 6 0 -0.551269 -0.168942 0.520275 7 1 0 -0.661010 -1.257593 0.597968 8 1 0 -0.216344 0.193873 1.501117 9 6 0 0.551202 0.168896 -0.520042 10 1 0 0.660885 1.257554 -0.597765 11 1 0 0.216269 -0.193943 -1.500873 12 6 0 1.879327 -0.452459 -0.167830 13 1 0 1.898127 -1.543933 -0.158743 14 6 0 2.986662 0.224025 0.145286 15 1 0 3.011256 1.312684 0.148267 16 1 0 3.914338 -0.279231 0.408282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088942 0.000000 3 H 1.087667 1.848605 0.000000 4 C 1.334864 2.120590 2.122080 0.000000 5 H 2.098353 3.081173 2.446691 1.091671 0.000000 6 C 2.525309 2.794042 3.517584 1.508016 2.208748 7 H 2.651334 2.466553 3.736149 2.143268 3.093818 8 H 3.249729 3.578187 4.162824 2.147014 2.539991 9 C 3.579129 3.875815 4.468172 2.541971 2.890057 10 H 3.962711 4.504447 4.682342 2.772647 2.684161 11 H 3.477842 3.673406 4.298563 2.755881 3.201300 12 C 4.871289 4.965462 5.844541 3.880671 4.285208 13 H 5.059893 4.914608 6.096720 4.285091 4.903968 14 C 5.997055 6.198414 6.923305 4.871458 5.060134 15 H 6.198505 6.576376 7.024271 4.965753 4.914982 16 H 6.923311 7.024201 7.890866 5.844682 6.096908 6 7 8 9 10 6 C 0.000000 7 H 1.096923 0.000000 8 H 1.098117 1.766397 0.000000 9 C 1.553009 2.180431 2.162137 0.000000 10 H 2.180418 3.082718 2.511226 1.096926 0.000000 11 H 2.162124 2.511196 3.057695 1.098117 1.766389 12 C 2.541981 2.772724 2.755896 1.507996 2.143266 13 H 2.889846 2.683987 3.200952 2.208739 3.093839 14 C 3.579385 3.963032 3.478280 2.525305 2.651329 15 H 3.876234 4.504897 3.674145 2.794057 2.466546 16 H 4.468372 4.682625 4.298912 3.517568 3.736147 11 12 13 14 15 11 H 0.000000 12 C 2.146997 0.000000 13 H 2.540164 1.091674 0.000000 14 C 3.249556 1.334865 2.098337 0.000000 15 H 3.577924 2.120593 3.081164 1.088941 0.000000 16 H 4.162675 2.122071 2.446649 1.087665 1.848610 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 -2.987004 -0.217689 -0.145942 2 1 0 -3.013587 -1.306281 -0.153262 3 1 0 -3.913745 0.288295 -0.406997 4 6 0 -1.878471 0.455512 0.169995 5 1 0 -1.895247 1.547044 0.165291 6 6 0 -0.551498 -0.169710 0.519785 7 1 0 -0.663332 -1.258414 0.593661 8 1 0 -0.215692 0.188995 1.501836 9 6 0 0.551434 0.169661 -0.519544 10 1 0 0.663210 1.258371 -0.593449 11 1 0 0.215619 -0.189069 -1.501585 12 6 0 1.878418 -0.455502 -0.169777 13 1 0 1.895107 -1.547035 -0.164543 14 6 0 2.987118 0.217730 0.145511 15 1 0 3.013820 1.306322 0.152326 16 1 0 3.913866 -0.288245 0.406555 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8619401 1.3408982 1.3227953 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4203989377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612235 A.U. after 11 cycles Convg = 0.1800D-08 -V/T = 2.0104 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 0.000548834 0.000961703 0.000249186 2 1 0.000347982 0.000286354 0.000044851 3 1 0.000531953 0.000031921 0.000319331 4 6 0.000947518 -0.001787455 0.000351885 5 1 -0.000668130 -0.000001995 -0.000373213 6 6 -0.001030245 0.001725074 -0.002976315 7 1 0.000185414 -0.000446336 0.000377689 8 1 -0.000048396 -0.000279741 0.000766039 9 6 0.001020761 -0.001719152 0.002975328 10 1 -0.000182466 0.000444548 -0.000379271 11 1 0.000047742 0.000278433 -0.000766439 12 6 -0.000936900 0.001782337 -0.000349866 13 1 0.000666267 0.000003108 0.000370609 14 6 -0.000552425 -0.000961164 -0.000244684 15 1 -0.000347369 -0.000286379 -0.000045252 16 1 -0.000530541 -0.000031257 -0.000319877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976315 RMS 0.000925895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001976278 RMS 0.000581487 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3594D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04089 Eigenvalues --- 0.04090 0.05360 0.05418 0.09241 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21836 0.21956 Eigenvalues --- 0.22001 0.22006 0.27302 0.30865 0.31465 Eigenvalues --- 0.34863 0.35334 0.35393 0.35425 0.36367 Eigenvalues --- 0.36370 0.36647 0.36698 0.36807 0.37729 Eigenvalues --- 0.62897 0.67108 RFO step: Lambda=-9.83661728D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01816. Iteration 1 RMS(Cart)= 0.00878684 RMS(Int)= 0.00003371 Iteration 2 RMS(Cart)= 0.00004603 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00029 -0.00049 0.00025 -0.00024 2.05756 R2 2.05539 -0.00052 -0.00049 -0.00034 -0.00083 2.05456 R3 2.52253 -0.00198 -0.00064 -0.00172 -0.00236 2.52016 R4 2.06296 0.00001 -0.00051 0.00110 0.00060 2.06356 R5 2.84974 -0.00185 0.00003 -0.00583 -0.00580 2.84394 R6 2.07288 0.00045 -0.00042 0.00213 0.00171 2.07459 R7 2.07514 0.00058 -0.00043 0.00251 0.00208 2.07722 R8 2.93476 -0.00153 0.00000 -0.00547 -0.00548 2.92929 R9 2.07289 0.00045 -0.00042 0.00212 0.00171 2.07460 R10 2.07514 0.00058 -0.00043 0.00252 0.00208 2.07723 R11 2.84970 -0.00184 0.00003 -0.00580 -0.00577 2.84393 R12 2.06296 0.00001 -0.00051 0.00110 0.00060 2.06356 R13 2.52253 -0.00198 -0.00064 -0.00172 -0.00236 2.52017 R14 2.05780 -0.00029 -0.00049 0.00025 -0.00024 2.05756 R15 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 A1 2.02934 0.00044 0.00001 0.00268 0.00270 2.03203 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A3 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A4 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A5 2.18530 -0.00001 -0.00013 0.00025 0.00012 2.18543 A6 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A7 1.91495 0.00003 0.00008 0.00118 0.00126 1.91621 A8 1.91888 -0.00021 0.00001 -0.00115 -0.00114 1.91774 A9 1.95962 0.00037 -0.00030 0.00341 0.00311 1.96273 A10 1.87041 -0.00024 0.00018 -0.00543 -0.00526 1.86515 A11 1.91173 -0.00009 -0.00004 0.00037 0.00032 1.91205 A12 1.88593 0.00013 0.00009 0.00119 0.00128 1.88721 A13 1.91171 -0.00009 -0.00004 0.00039 0.00035 1.91205 A14 1.88591 0.00013 0.00009 0.00120 0.00129 1.88720 A15 1.95965 0.00036 -0.00030 0.00339 0.00310 1.96274 A16 1.87040 -0.00024 0.00018 -0.00543 -0.00525 1.86514 A17 1.91497 0.00002 0.00008 0.00117 0.00124 1.91621 A18 1.91888 -0.00021 0.00001 -0.00115 -0.00114 1.91774 A19 2.01427 0.00077 0.00003 0.00466 0.00469 2.01896 A20 2.18533 -0.00001 -0.00013 0.00024 0.00011 2.18544 A21 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A23 2.12911 -0.00018 -0.00004 -0.00104 -0.00109 2.12803 A24 2.02935 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -3.14125 -0.00001 0.00001 0.00036 0.00036 -3.14089 D2 0.02244 -0.00008 -0.00005 -0.00306 -0.00311 0.01933 D3 -0.00312 -0.00010 0.00000 -0.00242 -0.00243 -0.00555 D4 -3.12262 -0.00017 -0.00005 -0.00584 -0.00589 -3.12851 D5 -0.11798 -0.00006 -0.00002 0.01396 0.01395 -0.10403 D6 -2.17082 0.00035 -0.00028 0.02056 0.02028 -2.15055 D7 2.01222 0.00010 -0.00021 0.01759 0.01738 2.02960 D8 3.04493 -0.00011 -0.00007 0.01077 0.01070 3.05563 D9 0.99208 0.00030 -0.00033 0.01737 0.01703 1.00911 D10 -1.10805 0.00005 -0.00026 0.01439 0.01413 -1.09392 D11 1.00950 -0.00022 0.00012 -0.00405 -0.00393 1.00557 D12 -1.02249 0.00005 -0.00011 0.00153 0.00142 -1.02108 D13 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D14 3.14153 0.00000 0.00000 0.00002 0.00002 3.14156 D15 1.10954 0.00027 -0.00024 0.00561 0.00537 1.11491 D16 -1.00959 0.00022 -0.00012 0.00408 0.00396 -1.00563 D17 -1.10962 -0.00027 0.00024 -0.00558 -0.00535 -1.11496 D18 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D19 1.02245 -0.00005 0.00011 -0.00152 -0.00141 1.02104 D20 1.10751 -0.00005 0.00026 -0.01419 -0.01393 1.09359 D21 -2.01281 -0.00010 0.00021 -0.01737 -0.01717 -2.02998 D22 -3.04546 0.00011 0.00006 -0.01056 -0.01049 -3.05595 D23 0.11739 0.00006 0.00001 -0.01374 -0.01373 0.10366 D24 -0.99262 -0.00030 0.00033 -0.01716 -0.01682 -1.00945 D25 2.17023 -0.00035 0.00028 -0.02034 -0.02007 2.15017 D26 -0.02235 0.00008 0.00005 0.00303 0.00308 -0.01928 D27 3.12266 0.00017 0.00006 0.00586 0.00591 3.12857 D28 3.14128 0.00001 0.00000 -0.00037 -0.00037 3.14090 D29 0.00310 0.00010 0.00000 0.00245 0.00246 0.00556 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025471 0.001800 NO RMS Displacement 0.008788 0.001200 NO Predicted change in Energy=-5.074574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987657 -0.223880 -0.142982 2 1 0 -3.013550 -1.312379 -0.139758 3 1 0 -3.914849 0.281424 -0.401919 4 6 0 -1.878205 0.450516 0.161701 5 1 0 -1.899139 1.542189 0.146004 6 6 0 -0.553906 -0.171316 0.514445 7 1 0 -0.662817 -1.261263 0.587796 8 1 0 -0.225496 0.183520 1.501623 9 6 0 0.553857 0.171287 -0.514306 10 1 0 0.662745 1.261236 -0.587686 11 1 0 0.225446 -0.183571 -1.501477 12 6 0 1.878170 -0.450506 -0.161567 13 1 0 1.899045 -1.542177 -0.145539 14 6 0 2.987725 0.223909 0.142701 15 1 0 3.013691 1.312405 0.139150 16 1 0 3.914932 -0.281384 0.401604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088812 0.000000 3 H 1.087228 1.849669 0.000000 4 C 1.333614 2.118416 2.119948 0.000000 5 H 2.094609 3.077684 2.439844 1.091987 0.000000 6 C 2.521531 2.789240 3.512924 1.504949 2.209412 7 H 2.648600 2.461279 3.732979 2.142174 3.095645 8 H 3.240406 3.564420 4.152636 2.144324 2.546520 9 C 3.582787 3.881746 4.471476 2.539661 2.886620 10 H 3.965950 4.509909 4.684966 2.770428 2.679642 11 H 3.488719 3.690472 4.308978 2.755643 3.194730 12 C 4.871137 4.967115 5.844019 3.876427 4.281763 13 H 5.061401 4.917971 6.098575 4.281686 4.901481 14 C 5.998943 6.201232 6.924266 4.871241 5.061553 15 H 6.201286 6.579887 7.025692 4.967293 4.918205 16 H 6.924278 7.025660 7.891000 5.844114 6.098703 6 7 8 9 10 6 C 0.000000 7 H 1.097828 0.000000 8 H 1.099219 1.764576 0.000000 9 C 1.550112 2.178790 2.161368 0.000000 10 H 2.178792 3.082511 2.513096 1.097829 0.000000 11 H 2.161361 2.513065 3.058875 1.099220 1.764571 12 C 2.539672 2.770467 2.755649 1.504943 2.142170 13 H 2.886487 2.679521 3.194503 2.209407 3.095651 14 C 3.582952 3.966145 3.488996 2.521535 2.648593 15 H 3.882012 4.510184 3.690941 2.789253 2.461271 16 H 4.471618 4.685149 4.309214 3.512923 3.732974 11 12 13 14 15 11 H 0.000000 12 C 2.144321 0.000000 13 H 2.546628 1.091989 0.000000 14 C 3.240301 1.333614 2.094604 0.000000 15 H 3.564255 2.118418 3.077681 1.088812 0.000000 16 H 4.152541 2.119945 2.439829 1.087228 1.849671 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 -2.988189 -0.213355 -0.147832 2 1 0 -3.016594 -1.301532 -0.171830 3 1 0 -3.914259 0.300401 -0.393831 4 6 0 -1.877130 0.450652 0.173364 5 1 0 -1.895547 1.542422 0.184984 6 6 0 -0.554207 -0.182856 0.510134 7 1 0 -0.665620 -1.274044 0.556225 8 1 0 -0.224805 0.146419 1.505802 9 6 0 0.554162 0.182821 -0.509985 10 1 0 0.665551 1.274010 -0.556104 11 1 0 0.224758 -0.146476 -1.505647 12 6 0 1.877098 -0.450648 -0.173219 13 1 0 1.895458 -1.542424 -0.184508 14 6 0 2.988261 0.213388 0.147563 15 1 0 3.016737 1.301570 0.171234 16 1 0 3.914345 -0.300356 0.393529 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0022058 1.3411423 1.3222871 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5719303677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681210 A.U. after 10 cycles Convg = 0.5110D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276320 0.000057387 0.000121319 2 1 0.000071216 0.000190331 -0.000047015 3 1 0.000231964 -0.000049805 0.000103466 4 6 0.000282821 -0.000293328 0.000189783 5 1 -0.000115435 -0.000135728 -0.000180174 6 6 -0.000107200 0.000550256 -0.000963182 7 1 0.000016844 0.000017323 0.000094306 8 1 -0.000046012 -0.000188416 0.000190459 9 6 0.000105150 -0.000547634 0.000963293 10 1 -0.000016316 -0.000017580 -0.000094803 11 1 0.000046205 0.000187666 -0.000189850 12 6 -0.000279937 0.000290980 -0.000189947 13 1 0.000115234 0.000136102 0.000178848 14 6 0.000274671 -0.000057428 -0.000120600 15 1 -0.000071049 -0.000190236 0.000046866 16 1 -0.000231835 0.000050110 -0.000102768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963293 RMS 0.000273282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000413497 RMS 0.000141467 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.90D-05 DEPred=-5.07D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.91D-02 DXNew= 5.6497D-01 1.7745D-01 Trust test= 1.36D+00 RLast= 5.91D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00471 0.00649 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04061 0.04985 0.05406 0.09168 0.09291 Eigenvalues --- 0.12813 0.12884 0.15550 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21281 0.21948 Eigenvalues --- 0.22000 0.22037 0.27131 0.31464 0.31927 Eigenvalues --- 0.35072 0.35334 0.35425 0.35489 0.36367 Eigenvalues --- 0.36431 0.36647 0.36712 0.36807 0.37335 Eigenvalues --- 0.62897 0.68184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.73179364D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50761 -0.50761 Iteration 1 RMS(Cart)= 0.01155767 RMS(Int)= 0.00004746 Iteration 2 RMS(Cart)= 0.00006692 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51982 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R5 2.84394 -0.00030 -0.00294 0.00055 -0.00239 2.84155 R6 2.07459 -0.00001 0.00087 -0.00040 0.00047 2.07507 R7 2.07722 0.00010 0.00106 -0.00004 0.00101 2.07824 R8 2.92929 -0.00041 -0.00278 -0.00036 -0.00314 2.92614 R9 2.07460 -0.00001 0.00087 -0.00039 0.00047 2.07507 R10 2.07723 0.00010 0.00106 -0.00005 0.00101 2.07824 R11 2.84393 -0.00030 -0.00293 0.00055 -0.00238 2.84155 R12 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R13 2.52017 -0.00016 -0.00120 0.00085 -0.00035 2.51982 R14 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 A1 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 A2 2.12310 -0.00002 -0.00082 0.00035 -0.00046 2.12264 A3 2.12804 -0.00006 -0.00056 -0.00019 -0.00075 2.12729 A4 2.07866 -0.00024 -0.00242 -0.00047 -0.00289 2.07577 A5 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A6 2.01896 0.00009 0.00239 -0.00059 0.00180 2.02076 A7 1.91621 -0.00012 0.00064 -0.00112 -0.00049 1.91572 A8 1.91774 -0.00010 -0.00058 -0.00007 -0.00066 1.91707 A9 1.96273 0.00034 0.00158 0.00218 0.00376 1.96648 A10 1.86515 -0.00006 -0.00267 -0.00138 -0.00405 1.86111 A11 1.91205 -0.00003 0.00016 0.00041 0.00057 1.91262 A12 1.88721 -0.00004 0.00065 -0.00019 0.00046 1.88767 A13 1.91205 -0.00003 0.00018 0.00041 0.00058 1.91263 A14 1.88720 -0.00004 0.00066 -0.00018 0.00047 1.88767 A15 1.96274 0.00034 0.00157 0.00218 0.00374 1.96649 A16 1.86514 -0.00006 -0.00267 -0.00137 -0.00404 1.86110 A17 1.91621 -0.00012 0.00063 -0.00111 -0.00049 1.91572 A18 1.91774 -0.00010 -0.00058 -0.00008 -0.00067 1.91707 A19 2.01896 0.00009 0.00238 -0.00058 0.00180 2.02075 A20 2.18544 0.00015 0.00006 0.00105 0.00111 2.18655 A21 2.07865 -0.00024 -0.00241 -0.00047 -0.00288 2.07577 A22 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A23 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A24 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03325 D1 -3.14089 -0.00005 0.00018 -0.00200 -0.00182 3.14047 D2 0.01933 -0.00006 -0.00158 -0.00225 -0.00383 0.01551 D3 -0.00555 -0.00002 -0.00123 0.00031 -0.00093 -0.00648 D4 -3.12851 -0.00004 -0.00299 0.00005 -0.00293 -3.13144 D5 -0.10403 -0.00002 0.00708 0.01177 0.01885 -0.08518 D6 -2.15055 0.00019 0.01029 0.01415 0.02445 -2.12610 D7 2.02960 0.00009 0.00882 0.01299 0.02182 2.05143 D8 3.05563 -0.00003 0.00543 0.01152 0.01695 3.07258 D9 1.00911 0.00018 0.00864 0.01391 0.02255 1.03166 D10 -1.09392 0.00007 0.00717 0.01275 0.01992 -1.07400 D11 1.00557 -0.00005 -0.00200 -0.00033 -0.00233 1.00324 D12 -1.02108 0.00006 0.00072 0.00118 0.00190 -1.01917 D13 3.14157 0.00000 0.00000 0.00002 0.00003 -3.14159 D14 3.14156 0.00000 0.00001 0.00002 0.00003 3.14159 D15 1.11491 0.00011 0.00273 0.00154 0.00427 1.11917 D16 -1.00563 0.00006 0.00201 0.00038 0.00239 -1.00324 D17 -1.11496 -0.00011 -0.00271 -0.00150 -0.00422 -1.11918 D18 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D19 1.02104 -0.00006 -0.00072 -0.00115 -0.00186 1.01917 D20 1.09359 -0.00007 -0.00707 -0.01263 -0.01970 1.07388 D21 -2.02998 -0.00009 -0.00872 -0.01285 -0.02157 -2.05155 D22 -3.05595 0.00004 -0.00532 -0.01141 -0.01673 -3.07268 D23 0.10366 0.00002 -0.00697 -0.01163 -0.01860 0.08507 D24 -1.00945 -0.00018 -0.00854 -0.01379 -0.02233 -1.03177 D25 2.15017 -0.00019 -0.01019 -0.01400 -0.02419 2.12598 D26 -0.01928 0.00006 0.00156 0.00223 0.00379 -0.01548 D27 3.12857 0.00004 0.00300 -0.00011 0.00289 3.13146 D28 3.14090 0.00005 -0.00019 0.00201 0.00183 -3.14045 D29 0.00556 0.00002 0.00125 -0.00033 0.00093 0.00649 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031934 0.001800 NO RMS Displacement 0.011550 0.001200 NO Predicted change in Energy=-1.679437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993548 -0.224473 -0.138468 2 1 0 -3.023113 -1.312551 -0.127433 3 1 0 -3.919405 0.283143 -0.395823 4 6 0 -1.879813 0.447593 0.154727 5 1 0 -1.899228 1.539041 0.129106 6 6 0 -0.557416 -0.174871 0.508090 7 1 0 -0.666271 -1.265541 0.574176 8 1 0 -0.236050 0.170198 1.501626 9 6 0 0.557398 0.174874 -0.508059 10 1 0 0.666259 1.265543 -0.574156 11 1 0 0.236032 -0.170199 -1.501595 12 6 0 1.879800 -0.447591 -0.154703 13 1 0 1.899183 -1.539037 -0.128974 14 6 0 2.993570 0.224474 0.138356 15 1 0 3.023162 1.312550 0.127224 16 1 0 3.919431 -0.283142 0.395698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088536 0.000000 3 H 1.086792 1.849760 0.000000 4 C 1.333432 2.117748 2.118982 0.000000 5 H 2.092633 3.075794 2.435969 1.091921 0.000000 6 C 2.520959 2.788882 3.511382 1.503683 2.209431 7 H 2.647244 2.459506 3.731247 2.140900 3.095796 8 H 3.232563 3.552478 4.144897 2.143138 2.554155 9 C 3.592394 3.895814 4.479518 2.540406 2.881309 10 H 3.975444 4.523007 4.693104 2.771786 2.674155 11 H 3.505887 3.716895 4.323876 2.757149 3.184340 12 C 4.878479 4.978699 5.850033 3.877085 4.278821 13 H 5.066259 4.927503 6.103074 4.278784 4.895824 14 C 6.010305 6.215590 6.933831 4.878515 5.066325 15 H 6.215611 6.596472 7.037932 4.978762 4.927598 16 H 6.933834 7.037916 7.899021 5.850066 6.103132 6 7 8 9 10 6 C 0.000000 7 H 1.098079 0.000000 8 H 1.099756 1.762555 0.000000 9 C 1.548449 2.177934 2.160652 0.000000 10 H 2.177942 3.082318 2.514520 1.098078 0.000000 11 H 2.160651 2.514507 3.059096 1.099756 1.762553 12 C 2.540412 2.771783 2.757156 1.503685 2.140899 13 H 2.881263 2.674093 3.184267 2.209431 3.095796 14 C 3.592448 3.975490 3.505980 2.520961 2.647239 15 H 3.895898 4.523078 3.717044 2.788885 2.459498 16 H 4.479566 4.693146 4.323959 3.511385 3.731242 11 12 13 14 15 11 H 0.000000 12 C 2.143137 0.000000 13 H 2.554188 1.091921 0.000000 14 C 3.232526 1.333431 2.092635 0.000000 15 H 3.552420 2.117748 3.075795 1.088536 0.000000 16 H 4.144865 2.118981 2.435971 1.086792 1.849760 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 -2.994228 -0.207767 -0.149361 2 1 0 -3.027201 -1.294899 -0.193713 3 1 0 -3.918480 0.315184 -0.380444 4 6 0 -1.878408 0.445018 0.177530 5 1 0 -1.894405 1.536411 0.207491 6 6 0 -0.557983 -0.198759 0.498606 7 1 0 -0.670255 -1.291032 0.509112 8 1 0 -0.235584 0.094292 1.508379 9 6 0 0.557968 0.198758 -0.498554 10 1 0 0.670246 1.291030 -0.509070 11 1 0 0.235567 -0.094298 -1.508327 12 6 0 1.878397 -0.445020 -0.177485 13 1 0 1.894361 -1.536416 -0.207338 14 6 0 2.994253 0.207771 0.149271 15 1 0 3.027252 1.294906 0.193525 16 1 0 3.918508 -0.315179 0.380341 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1684943 1.3376249 1.3179328 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5519419598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703496 A.U. after 10 cycles Convg = 0.4048D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035222 -0.000157848 0.000071578 2 1 -0.000049647 0.000001082 -0.000031394 3 1 -0.000039372 0.000000329 0.000022690 4 6 -0.000198646 0.000255156 -0.000143638 5 1 0.000116608 -0.000031380 -0.000014037 6 6 0.000339738 -0.000227994 0.000260402 7 1 -0.000024325 0.000067874 -0.000083096 8 1 -0.000066867 -0.000006969 -0.000050759 9 6 -0.000337919 0.000227640 -0.000260851 10 1 0.000023826 -0.000067754 0.000083285 11 1 0.000066641 0.000006929 0.000051152 12 6 0.000196789 -0.000254916 0.000143630 13 1 -0.000116074 0.000031435 0.000013414 14 6 0.000035544 0.000157809 -0.000070863 15 1 0.000049667 -0.000001067 0.000031002 16 1 0.000039258 -0.000000328 -0.000022514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339738 RMS 0.000133860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237812 RMS 0.000065912 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.23D-05 DEPred=-1.68D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.36D-02 DXNew= 5.6497D-01 2.2071D-01 Trust test= 1.33D+00 RLast= 7.36D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00649 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05428 0.09183 0.09334 Eigenvalues --- 0.12841 0.12914 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16905 0.21805 0.21943 Eigenvalues --- 0.22000 0.22047 0.27165 0.31464 0.33734 Eigenvalues --- 0.35303 0.35334 0.35425 0.35874 0.36367 Eigenvalues --- 0.36538 0.36647 0.36763 0.36807 0.37487 Eigenvalues --- 0.62897 0.69700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.46815605D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37477 -0.50257 0.12780 Iteration 1 RMS(Cart)= 0.00634863 RMS(Int)= 0.00001348 Iteration 2 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.51982 0.00017 0.00017 -0.00004 0.00013 2.51996 R4 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06340 R5 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R6 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R7 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R8 2.92614 0.00000 -0.00048 -0.00036 -0.00084 2.92530 R9 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R10 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R11 2.84155 0.00024 -0.00015 0.00037 0.00021 2.84176 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06340 R13 2.51982 0.00017 0.00017 -0.00004 0.00013 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 A1 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A2 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A3 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A4 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A5 2.18655 0.00000 0.00040 -0.00030 0.00011 2.18666 A6 2.02076 -0.00011 0.00007 -0.00035 -0.00028 2.02048 A7 1.91572 -0.00001 -0.00034 0.00008 -0.00027 1.91546 A8 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91651 A9 1.96648 -0.00004 0.00101 -0.00078 0.00023 1.96671 A10 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86093 A11 1.91262 0.00002 0.00017 0.00015 0.00033 1.91295 A12 1.88767 0.00003 0.00001 0.00042 0.00043 1.88811 A13 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A14 1.88767 0.00003 0.00001 0.00042 0.00043 1.88811 A15 1.96649 -0.00004 0.00101 -0.00078 0.00023 1.96671 A16 1.86110 0.00002 -0.00084 0.00067 -0.00017 1.86093 A17 1.91572 -0.00001 -0.00034 0.00008 -0.00027 1.91545 A18 1.91707 -0.00001 -0.00010 -0.00045 -0.00056 1.91651 A19 2.02075 -0.00011 0.00007 -0.00035 -0.00028 2.02048 A20 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A21 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A22 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A23 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A24 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 D1 3.14047 0.00000 -0.00073 0.00087 0.00014 3.14061 D2 0.01551 -0.00003 -0.00104 -0.00116 -0.00219 0.01331 D3 -0.00648 -0.00001 -0.00004 -0.00034 -0.00038 -0.00686 D4 -3.13144 -0.00003 -0.00035 -0.00236 -0.00271 -3.13416 D5 -0.08518 0.00006 0.00528 0.00683 0.01211 -0.07307 D6 -2.12610 0.00004 0.00657 0.00624 0.01281 -2.11329 D7 2.05143 0.00005 0.00596 0.00654 0.01250 2.06392 D8 3.07258 0.00003 0.00499 0.00485 0.00984 3.08242 D9 1.03166 0.00002 0.00627 0.00426 0.01054 1.04220 D10 -1.07400 0.00003 0.00566 0.00457 0.01023 -1.06377 D11 1.00324 0.00003 -0.00037 0.00032 -0.00005 1.00319 D12 -1.01917 -0.00003 0.00053 -0.00079 -0.00026 -1.01943 D13 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D14 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D15 1.11917 -0.00005 0.00091 -0.00112 -0.00021 1.11897 D16 -1.00324 -0.00003 0.00039 -0.00034 0.00005 -1.00319 D17 -1.11918 0.00005 -0.00090 0.00111 0.00021 -1.11897 D18 3.14159 0.00000 0.00001 0.00000 0.00000 3.14159 D19 1.01917 0.00003 -0.00052 0.00078 0.00026 1.01943 D20 1.07388 -0.00003 -0.00560 -0.00451 -0.01012 1.06377 D21 -2.05155 -0.00005 -0.00589 -0.00650 -0.01239 -2.06394 D22 -3.07268 -0.00003 -0.00493 -0.00481 -0.00974 -3.08242 D23 0.08507 -0.00006 -0.00522 -0.00680 -0.01201 0.07306 D24 -1.03177 -0.00002 -0.00622 -0.00421 -0.01043 -1.04220 D25 2.12598 -0.00004 -0.00650 -0.00620 -0.01270 2.11328 D26 -0.01548 0.00003 0.00103 0.00115 0.00217 -0.01331 D27 3.13146 0.00003 0.00033 0.00237 0.00270 3.13417 D28 -3.14045 0.00000 0.00073 -0.00089 -0.00016 -3.14061 D29 0.00649 0.00001 0.00003 0.00034 0.00037 0.00687 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016896 0.001800 NO RMS Displacement 0.006347 0.001200 NO Predicted change in Energy=-2.599006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996648 -0.224960 -0.136347 2 1 0 -3.028800 -1.312881 -0.120438 3 1 0 -3.922191 0.283740 -0.392650 4 6 0 -1.880578 0.446136 0.150442 5 1 0 -1.897646 1.537486 0.120165 6 6 0 -0.558912 -0.177354 0.505207 7 1 0 -0.667797 -1.268302 0.566201 8 1 0 -0.241583 0.163366 1.501580 9 6 0 0.558908 0.177355 -0.505227 10 1 0 0.667796 1.268301 -0.566226 11 1 0 0.241581 -0.163368 -1.501601 12 6 0 1.880576 -0.446136 -0.150460 13 1 0 1.897640 -1.537485 -0.120174 14 6 0 2.996648 0.224963 0.136314 15 1 0 3.028801 1.312884 0.120394 16 1 0 3.922195 -0.283733 0.392612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 H 1.086782 1.849714 0.000000 4 C 1.333503 2.118002 2.118845 0.000000 5 H 2.092801 3.076035 2.435906 1.091903 0.000000 6 C 2.521193 2.789480 3.511467 1.503795 2.209331 7 H 2.646825 2.459227 3.730859 2.140792 3.095791 8 H 3.228620 3.546665 4.141192 2.142857 2.557159 9 C 3.597208 3.903910 4.483775 2.540322 2.876757 10 H 3.980298 4.530569 4.697603 2.771963 2.669286 11 H 3.514803 3.731539 4.332052 2.757590 3.177943 12 C 4.882257 4.985391 5.853501 3.877237 4.275857 13 H 5.067252 4.931558 6.104223 4.275853 4.890542 14 C 6.016342 6.223898 6.939279 4.882258 5.067257 15 H 6.223898 6.606600 7.045469 4.985394 4.931564 16 H 6.939282 7.045473 7.903989 5.853505 6.104229 6 7 8 9 10 6 C 0.000000 7 H 1.098063 0.000000 8 H 1.099795 1.762460 0.000000 9 C 1.548004 2.177771 2.160615 0.000000 10 H 2.177774 3.082297 2.514692 1.098063 0.000000 11 H 2.160616 2.514687 3.059297 1.099795 1.762460 12 C 2.540323 2.771960 2.757587 1.503797 2.140792 13 H 2.876752 2.669277 3.177933 2.209331 3.095789 14 C 3.597214 3.980301 3.514809 2.521194 2.646822 15 H 3.903917 4.530573 3.731551 2.789480 2.459223 16 H 4.483783 4.697609 4.332061 3.511469 3.730856 11 12 13 14 15 11 H 0.000000 12 C 2.142858 0.000000 13 H 2.557160 1.091902 0.000000 14 C 3.228616 1.333503 2.092803 0.000000 15 H 3.546658 2.118002 3.076036 1.088513 0.000000 16 H 4.141189 2.118846 2.435911 1.086783 1.849714 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 -2.997443 -0.204713 -0.150063 2 1 0 -3.033576 -1.291258 -0.204593 3 1 0 -3.921104 0.322887 -0.372737 4 6 0 -1.878940 0.442332 0.179356 5 1 0 -1.892014 1.533408 0.219778 6 6 0 -0.559584 -0.207638 0.492783 7 1 0 -0.672463 -1.299840 0.483062 8 1 0 -0.241065 0.066720 1.509061 9 6 0 0.559582 0.207637 -0.492779 10 1 0 0.672464 1.299838 -0.483063 11 1 0 0.241065 -0.066724 -1.509058 12 6 0 1.878940 -0.442333 -0.179349 13 1 0 1.892010 -1.533409 -0.219763 14 6 0 2.997444 0.204715 0.150055 15 1 0 3.033578 1.291261 0.204574 16 1 0 3.921110 -0.322881 0.372724 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2453592 1.3358264 1.3156305 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5177710994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611708789 A.U. after 8 cycles Convg = 0.6972D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030169 -0.000050731 0.000067683 2 1 -0.000025669 -0.000005588 -0.000022104 3 1 -0.000044735 -0.000006824 -0.000021649 4 6 -0.000236805 0.000136445 -0.000050873 5 1 0.000085207 -0.000017194 -0.000003176 6 6 0.000191454 -0.000193627 0.000234363 7 1 -0.000015755 0.000051920 -0.000061197 8 1 -0.000033129 0.000013020 -0.000056538 9 6 -0.000190356 0.000193198 -0.000234186 10 1 0.000015414 -0.000051720 0.000061339 11 1 0.000033133 -0.000012995 0.000056730 12 6 0.000235576 -0.000136082 0.000050143 13 1 -0.000084897 0.000017112 0.000003306 14 6 -0.000029720 0.000050698 -0.000067877 15 1 0.000025596 0.000005615 0.000022140 16 1 0.000044518 0.000006754 0.000021896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236805 RMS 0.000099182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000205303 RMS 0.000048507 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.29D-06 DEPred=-2.60D-06 R= 2.04D+00 SS= 1.41D+00 RLast= 3.97D-02 DXNew= 5.6497D-01 1.1896D-01 Trust test= 2.04D+00 RLast= 3.97D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03294 0.04026 Eigenvalues --- 0.04029 0.05345 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12913 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16208 0.21778 0.21943 Eigenvalues --- 0.22000 0.22074 0.27502 0.31464 0.32623 Eigenvalues --- 0.35127 0.35334 0.35425 0.35462 0.36367 Eigenvalues --- 0.36416 0.36647 0.36706 0.36807 0.37818 Eigenvalues --- 0.62897 0.68587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.51442910D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50366 -0.45730 -0.15936 0.11300 Iteration 1 RMS(Cart)= 0.00314581 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R3 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00007 2.06333 R5 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R6 2.07504 -0.00006 -0.00019 0.00000 -0.00018 2.07486 R7 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R8 2.92530 0.00010 0.00005 0.00010 0.00015 2.92545 R9 2.07504 -0.00006 -0.00019 0.00000 -0.00018 2.07486 R10 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R11 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00007 2.06333 R13 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 A1 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A2 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A3 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A4 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A5 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A6 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01984 A7 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A8 1.91651 -0.00001 -0.00018 -0.00024 -0.00042 1.91609 A9 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A10 1.86093 0.00003 0.00032 0.00024 0.00056 1.86150 A11 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A12 1.88811 0.00000 0.00009 0.00008 0.00018 1.88828 A13 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A14 1.88811 0.00000 0.00009 0.00008 0.00018 1.88828 A15 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A16 1.86093 0.00003 0.00032 0.00024 0.00056 1.86150 A17 1.91545 -0.00001 -0.00030 0.00007 -0.00022 1.91523 A18 1.91651 -0.00001 -0.00018 -0.00024 -0.00042 1.91609 A19 2.02048 -0.00008 -0.00059 -0.00005 -0.00063 2.01984 A20 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A23 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 3.14061 -0.00002 -0.00005 -0.00078 -0.00083 3.13977 D2 0.01331 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D3 -0.00686 0.00001 0.00004 0.00006 0.00011 -0.00675 D4 -3.13416 0.00002 -0.00084 0.00101 0.00017 -3.13399 D5 -0.07307 0.00002 0.00540 0.00057 0.00597 -0.06710 D6 -2.11329 0.00000 0.00529 0.00037 0.00566 -2.10763 D7 2.06392 0.00001 0.00534 0.00050 0.00584 2.06977 D8 3.08242 0.00003 0.00453 0.00148 0.00602 3.08844 D9 1.04220 0.00001 0.00443 0.00128 0.00571 1.04791 D10 -1.06377 0.00002 0.00448 0.00142 0.00590 -1.05788 D11 1.00319 0.00002 0.00031 0.00001 0.00032 1.00351 D12 -1.01943 -0.00002 -0.00020 -0.00031 -0.00051 -1.01995 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.11897 -0.00004 -0.00051 -0.00032 -0.00083 1.11814 D16 -1.00319 -0.00002 -0.00031 0.00000 -0.00031 -1.00351 D17 -1.11897 0.00004 0.00052 0.00032 0.00084 -1.11813 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.01943 0.00002 0.00020 0.00032 0.00052 1.01995 D20 1.06377 -0.00002 -0.00444 -0.00143 -0.00587 1.05790 D21 -2.06394 -0.00001 -0.00530 -0.00051 -0.00580 -2.06974 D22 -3.08242 -0.00003 -0.00450 -0.00149 -0.00599 -3.08841 D23 0.07306 -0.00002 -0.00536 -0.00057 -0.00593 0.06713 D24 -1.04220 -0.00001 -0.00439 -0.00130 -0.00568 -1.04789 D25 2.11328 0.00000 -0.00525 -0.00037 -0.00562 2.10766 D26 -0.01331 0.00001 0.00092 -0.00016 0.00076 -0.01255 D27 3.13417 -0.00002 0.00083 -0.00102 -0.00019 3.13398 D28 -3.14061 0.00002 0.00005 0.00079 0.00084 -3.13977 D29 0.00687 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008347 0.001800 NO RMS Displacement 0.003146 0.001200 NO Predicted change in Energy=-7.932990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998337 -0.225178 -0.134978 2 1 0 -3.031758 -1.313021 -0.116828 3 1 0 -3.923604 0.283848 -0.391901 4 6 0 -1.881199 0.445431 0.148854 5 1 0 -1.896363 1.536691 0.115748 6 6 0 -0.559524 -0.178781 0.504072 7 1 0 -0.668441 -1.269790 0.562095 8 1 0 -0.244002 0.159983 1.501592 9 6 0 0.559526 0.178784 -0.504111 10 1 0 0.668445 1.269793 -0.562131 11 1 0 0.244005 -0.159978 -1.501631 12 6 0 1.881201 -0.445430 -0.148892 13 1 0 1.896369 -1.536691 -0.115809 14 6 0 2.998331 0.225177 0.134971 15 1 0 3.031747 1.313021 0.116844 16 1 0 3.923596 -0.283848 0.391898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118142 2.118948 0.000000 5 H 2.093178 3.076373 2.436602 1.091868 0.000000 6 C 2.521577 2.789975 3.511955 1.504210 2.209249 7 H 2.646799 2.459283 3.730949 2.140919 3.095700 8 H 3.226930 3.544095 4.140064 2.142847 2.558552 9 C 3.599700 3.908042 4.485765 2.540592 2.873940 10 H 3.982799 4.534394 4.699785 2.772320 2.666270 11 H 3.519200 3.738691 4.335601 2.758099 3.174236 12 C 4.884526 4.989079 5.855481 3.877879 4.274205 13 H 5.067404 4.933200 6.104315 4.274210 4.887137 14 C 6.019612 6.228277 6.942206 4.884519 5.067393 15 H 6.228273 6.611868 7.049463 4.989066 4.933183 16 H 6.942205 7.049465 7.906654 5.855474 6.104306 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 1.548082 2.177858 2.160753 0.000000 10 H 2.177858 3.082310 2.514595 1.097967 0.000000 11 H 2.160753 2.514598 3.059390 1.099709 1.762684 12 C 2.540591 2.772318 2.758099 1.504210 2.140919 13 H 2.873949 2.666278 3.174252 2.209249 3.095700 14 C 3.599688 3.982786 3.519180 2.521576 2.646799 15 H 3.908023 4.534375 3.738657 2.789974 2.459283 16 H 4.485754 4.699772 4.335583 3.511955 3.730950 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558544 1.091868 0.000000 14 C 3.226937 1.333519 2.093178 0.000000 15 H 3.544107 2.118141 3.076373 1.088507 0.000000 16 H 4.140071 2.118948 2.436603 1.086846 1.849606 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 -2.999179 -0.203170 -0.150315 2 1 0 -3.036878 -1.289390 -0.209936 3 1 0 -3.922399 0.326546 -0.370088 4 6 0 -1.879456 0.441046 0.180562 5 1 0 -1.890325 1.531934 0.225517 6 6 0 -0.560297 -0.212142 0.490097 7 1 0 -0.673511 -1.304072 0.470029 8 1 0 -0.243595 0.053237 1.509231 9 6 0 0.560301 0.212145 -0.490107 10 1 0 0.673515 1.304075 -0.470037 11 1 0 0.243599 -0.053232 -1.509242 12 6 0 1.879458 -0.441046 -0.180573 13 1 0 1.890332 -1.531933 -0.225551 14 6 0 2.999173 0.203168 0.150334 15 1 0 3.036867 1.289386 0.209980 16 1 0 3.922392 -0.326549 0.370111 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773041 1.3347685 1.3143445 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859327657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 8 cycles Convg = 0.4440D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014769 0.000013679 -0.000005863 2 1 -0.000002438 -0.000005781 0.000005338 3 1 -0.000009613 -0.000007600 0.000010165 4 6 -0.000021671 -0.000006769 -0.000027741 5 1 0.000008610 0.000001488 0.000017348 6 6 0.000014544 -0.000016004 0.000036528 7 1 -0.000000691 0.000003739 -0.000009022 8 1 0.000008700 -0.000003830 -0.000002169 9 6 -0.000014488 0.000015820 -0.000036571 10 1 0.000000702 -0.000003726 0.000009037 11 1 -0.000008734 0.000003880 0.000002096 12 6 0.000021530 0.000006933 0.000027886 13 1 -0.000008597 -0.000001518 -0.000017301 14 6 -0.000014677 -0.000013646 0.000005904 15 1 0.000002441 0.000005775 -0.000005357 16 1 0.000009613 0.000007560 -0.000010278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036571 RMS 0.000013563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015643 RMS 0.000006602 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.56D-06 DEPred=-7.93D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6497D-01 6.1317D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00649 0.01705 0.01763 Eigenvalues --- 0.03144 0.03198 0.03198 0.03336 0.04028 Eigenvalues --- 0.04033 0.04856 0.05392 0.09211 0.09337 Eigenvalues --- 0.12842 0.12935 0.14604 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21601 0.21944 Eigenvalues --- 0.22000 0.22055 0.27224 0.30188 0.31465 Eigenvalues --- 0.35067 0.35334 0.35425 0.35426 0.36367 Eigenvalues --- 0.36422 0.36647 0.36708 0.36807 0.37874 Eigenvalues --- 0.62897 0.68096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.09773589D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90100 0.20204 -0.13793 0.03059 0.00431 Iteration 1 RMS(Cart)= 0.00008916 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R8 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 A1 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A2 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A3 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A4 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A5 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A6 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A8 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A9 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A12 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A14 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A15 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A17 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A18 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A19 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A20 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D2 0.01254 0.00000 0.00000 0.00005 0.00005 0.01259 D3 -0.00675 0.00000 -0.00001 0.00001 0.00000 -0.00676 D4 -3.13399 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D5 -0.06710 0.00001 -0.00006 0.00008 0.00002 -0.06708 D6 -2.10763 0.00000 -0.00018 0.00006 -0.00012 -2.10775 D7 2.06977 0.00000 -0.00013 0.00004 -0.00009 2.06968 D8 3.08844 0.00000 -0.00022 0.00003 -0.00019 3.08825 D9 1.04791 -0.00001 -0.00034 0.00001 -0.00033 1.04758 D10 -1.05788 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D11 1.00351 0.00001 0.00006 0.00005 0.00011 1.00363 D12 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D16 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D17 -1.11813 0.00000 0.00011 -0.00002 0.00009 -1.11805 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D20 1.05790 0.00000 0.00029 0.00001 0.00029 1.05819 D21 -2.06974 0.00000 0.00013 -0.00004 0.00008 -2.06966 D22 -3.08841 0.00000 0.00022 -0.00004 0.00018 -3.08823 D23 0.06713 -0.00001 0.00006 -0.00009 -0.00003 0.06710 D24 -1.04789 0.00001 0.00034 -0.00002 0.00032 -1.04757 D25 2.10766 0.00000 0.00018 -0.00007 0.00011 2.10777 D26 -0.01255 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D27 3.13398 0.00001 0.00017 0.00005 0.00022 3.13420 D28 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D29 0.00675 0.00000 0.00001 0.00000 0.00000 0.00675 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.677890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.869 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9809 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7286 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7347 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7837 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6559 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.611 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1906 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6109 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1907 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.675 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.656 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7347 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7837 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7286 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.981 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6515 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8691 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8958 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7186 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.387 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5642 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.8446 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.7582 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.589 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.9543 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 60.0408 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.612 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.497 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4387 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -179.9999 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.9999 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0645 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4967 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0643 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9999 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4389 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6133 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5874 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9531 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8462 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0395 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7598 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7189 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5638 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8958 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998337 -0.225178 -0.134978 2 1 0 -3.031758 -1.313021 -0.116828 3 1 0 -3.923604 0.283848 -0.391901 4 6 0 -1.881199 0.445431 0.148854 5 1 0 -1.896363 1.536691 0.115748 6 6 0 -0.559524 -0.178781 0.504072 7 1 0 -0.668441 -1.269790 0.562095 8 1 0 -0.244002 0.159983 1.501592 9 6 0 0.559526 0.178784 -0.504111 10 1 0 0.668445 1.269793 -0.562131 11 1 0 0.244005 -0.159978 -1.501631 12 6 0 1.881201 -0.445430 -0.148892 13 1 0 1.896369 -1.536691 -0.115809 14 6 0 2.998331 0.225177 0.134971 15 1 0 3.031747 1.313021 0.116844 16 1 0 3.923596 -0.283848 0.391898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118142 2.118948 0.000000 5 H 2.093178 3.076373 2.436602 1.091868 0.000000 6 C 2.521577 2.789975 3.511955 1.504210 2.209249 7 H 2.646799 2.459283 3.730949 2.140919 3.095700 8 H 3.226930 3.544095 4.140064 2.142847 2.558552 9 C 3.599700 3.908042 4.485765 2.540592 2.873940 10 H 3.982799 4.534394 4.699785 2.772320 2.666270 11 H 3.519200 3.738691 4.335601 2.758099 3.174236 12 C 4.884526 4.989079 5.855481 3.877879 4.274205 13 H 5.067404 4.933200 6.104315 4.274210 4.887137 14 C 6.019612 6.228277 6.942206 4.884519 5.067393 15 H 6.228273 6.611868 7.049463 4.989066 4.933183 16 H 6.942205 7.049465 7.906654 5.855474 6.104306 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 1.548082 2.177858 2.160753 0.000000 10 H 2.177858 3.082310 2.514595 1.097967 0.000000 11 H 2.160753 2.514598 3.059390 1.099709 1.762684 12 C 2.540591 2.772318 2.758099 1.504210 2.140919 13 H 2.873949 2.666278 3.174252 2.209249 3.095700 14 C 3.599688 3.982786 3.519180 2.521576 2.646799 15 H 3.908023 4.534375 3.738657 2.789974 2.459283 16 H 4.485754 4.699772 4.335583 3.511955 3.730950 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558544 1.091868 0.000000 14 C 3.226937 1.333519 2.093178 0.000000 15 H 3.544107 2.118141 3.076373 1.088507 0.000000 16 H 4.140071 2.118948 2.436603 1.086846 1.849606 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 -2.999179 -0.203170 -0.150315 2 1 0 -3.036878 -1.289390 -0.209936 3 1 0 -3.922399 0.326546 -0.370088 4 6 0 -1.879456 0.441046 0.180562 5 1 0 -1.890325 1.531934 0.225517 6 6 0 -0.560297 -0.212142 0.490097 7 1 0 -0.673511 -1.304072 0.470029 8 1 0 -0.243595 0.053237 1.509231 9 6 0 0.560301 0.212145 -0.490107 10 1 0 0.673515 1.304075 -0.470037 11 1 0 0.243599 -0.053232 -1.509242 12 6 0 1.879458 -0.441046 -0.180573 13 1 0 1.890332 -1.531933 -0.225551 14 6 0 2.999173 0.203168 0.150334 15 1 0 3.036867 1.289386 0.209980 16 1 0 3.922392 -0.326549 0.370111 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773041 1.3347685 1.3143445 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007051 0.368717 0.365379 0.684987 -0.047489 -0.032343 2 H 0.368717 0.574892 -0.043773 -0.035268 0.006120 -0.012413 3 H 0.365379 -0.043773 0.568439 -0.024702 -0.008201 0.004904 4 C 0.684987 -0.035268 -0.024702 4.770391 0.367101 0.388361 5 H -0.047489 0.006120 -0.008201 0.367101 0.610144 -0.056900 6 C -0.032343 -0.012413 0.004904 0.388361 -0.056900 5.054532 7 H -0.006775 0.007093 0.000054 -0.037947 0.005400 0.367802 8 H 0.000816 0.000154 -0.000207 -0.032391 -0.001951 0.363104 9 C -0.001595 0.000191 -0.000103 -0.041030 -0.002107 0.351928 10 H 0.000082 0.000020 0.000005 -0.002065 0.004042 -0.038447 11 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.044004 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006775 0.000816 -0.001595 0.000082 0.001651 -0.000045 2 H 0.007093 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037947 -0.032391 -0.041030 -0.002065 0.000502 0.003959 5 H 0.005400 -0.001951 -0.002107 0.004042 -0.000168 0.000030 6 C 0.367802 0.363104 0.351928 -0.038447 -0.044004 -0.041030 7 H 0.597702 -0.035495 -0.038447 0.005350 -0.004591 -0.002065 8 H -0.035495 0.596271 -0.044004 -0.004591 0.006301 0.000502 9 C -0.038447 -0.044004 5.054532 0.367802 0.363104 0.388361 10 H 0.005350 -0.004591 0.367802 0.597702 -0.035495 -0.037947 11 H -0.004591 0.006301 0.363104 -0.035495 0.596271 -0.032391 12 C -0.002065 0.000502 0.388361 -0.037947 -0.032391 4.770391 13 H 0.004042 -0.000168 -0.056899 0.005400 -0.001951 0.367101 14 C 0.000082 0.001651 -0.032343 -0.006775 0.000816 0.684987 15 H 0.000020 0.000066 -0.012413 0.007093 0.000154 -0.035268 16 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 0.000191 -0.000103 7 H 0.004042 0.000082 0.000020 0.000005 8 H -0.000168 0.001651 0.000066 -0.000051 9 C -0.056899 -0.032343 -0.012413 0.004904 10 H 0.005400 -0.006775 0.007093 0.000054 11 H -0.001951 0.000816 0.000154 -0.000207 12 C 0.367101 0.684987 -0.035268 -0.024702 13 H 0.610143 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007050 0.368717 0.365379 15 H 0.006120 0.368717 0.574892 -0.043773 16 H -0.008201 0.365379 -0.043773 0.568439 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.041878 5 H 0.123972 6 C -0.301883 7 H 0.137768 8 H 0.149994 9 C -0.301883 10 H 0.137768 11 H 0.149993 12 C -0.041879 13 H 0.123972 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0002 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5349 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= -8.2918 XXXZ= 27.3127 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1081 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859327657D+02 E-N=-9.649384468025D+02 KE= 2.322230955850D+02 1|1|UNPC-CHWS-270|FOpt|RB3LYP|6-31G(d)|C6H10|HL3010|27-Nov-2012|0||# o pt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-2.998 3372941,-0.225177746,-0.1349783455|H,-3.0317584455,-1.3130205792,-0.11 68278796|H,-3.9236036639,0.2838478704,-0.3919011459|C,-1.8811994646,0. 4454306021,0.1488541741|H,-1.8963630003,1.5366913238,0.1157477846|C,-0 .559523742,-0.1787808377,0.5040722692|H,-0.6684411098,-1.2697902775,0. 5620950253|H,-0.2440017745,0.1599830434,1.5015916846|C,0.5595264005,0. 1787839334,-0.5041106975|H,0.6684449772,1.2697933304,-0.5621310457|H,0 .2440045208,-0.1599782524,-1.5016305385|C,1.8812010179,-0.4454301843,- 0.1488924395|H,1.8963685359,-1.5366914531,-0.1158090611|C,2.9983314542 ,0.2251774776,0.1349706307|H,3.03174713,1.3130209027,0.1168441925|H,3. 9235964983,-0.2838484538,0.3918976423||Version=EM64W-G09RevC.01|State= 1-A|HF=-234.6117104|RMSD=4.440e-009|RMSF=1.356e-005|Dipole=0.0000005,- 0.0000002,0.0000006|Quadrupole=-0.1052891,1.8403044,-1.7350153,-0.0631 364,0.8555993,0.0750342|PG=C01 [X(C6H10)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 2 minutes 56.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 13:28:19 2012.