Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Gau-629.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 653. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 26-Nov-2013 ****************************************** %chk=Anti26-31g.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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -- gg -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95636 0.21924 0.14627 C -1.87041 -0.45424 -0.16892 C -0.54381 0.16922 -0.52735 C 0.54399 -0.16961 0.52773 C 1.87024 0.45425 0.16895 C 2.95632 -0.21886 -0.14662 H -3.87323 -0.27395 0.40758 H -2.97475 1.29371 0.15343 H -1.89077 -1.53097 -0.1649 H -0.20993 -0.19891 -1.49246 H -0.64916 1.24618 -0.60335 H 0.64955 -1.24656 0.60343 H 0.21021 0.19826 1.49297 H 1.89017 1.53099 0.16479 H 2.97511 -1.29334 -0.1535 H 3.87287 0.27465 -0.40841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,7) 1.0734 estimate D2E/DX2 ! ! R3 R(1,8) 1.0747 estimate D2E/DX2 ! ! R4 R(2,3) 1.509 estimate D2E/DX2 ! ! R5 R(2,9) 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 1.5528 estimate D2E/DX2 ! ! R7 R(3,10) 1.0856 estimate D2E/DX2 ! ! R8 R(3,11) 1.0848 estimate D2E/DX2 ! ! R9 R(4,5) 1.5089 estimate D2E/DX2 ! ! R10 R(4,12) 1.0848 estimate D2E/DX2 ! ! R11 R(4,13) 1.0856 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0747 estimate D2E/DX2 ! ! R15 R(6,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8689 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8257 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.3051 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.8088 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6777 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.5056 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.3651 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.9651 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.9659 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.3375 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4069 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.7131 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.343 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4034 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.3489 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.9704 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.9721 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.7165 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.8102 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.503 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.6786 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8233 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8678 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3086 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.1083 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -0.1785 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 1.0718 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -179.9984 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 114.6567 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -125.2411 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -6.7917 estimate D2E/DX2 ! ! D8 D(9,2,3,4) -64.3131 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 55.7891 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 174.2385 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -179.9907 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 58.2472 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -58.9294 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 58.9505 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -62.8116 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -179.9882 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -58.2174 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -179.9795 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 62.8438 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -114.6533 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 64.3023 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 6.7791 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -174.2653 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 125.2398 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -55.8046 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -1.0947 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 179.0924 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 179.9903 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 0.1774 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 -2.956362 0.219236 0.146270 2 6 0 -1.870405 -0.454243 -0.168915 3 6 0 -0.543808 0.169223 -0.527345 4 6 0 0.543994 -0.169610 0.527728 5 6 0 1.870242 0.454248 0.168953 6 6 0 2.956325 -0.218864 -0.146618 7 1 0 -3.873226 -0.273949 0.407579 8 1 0 -2.974752 1.293712 0.153426 9 1 0 -1.890766 -1.530970 -0.164897 10 1 0 -0.209932 -0.198911 -1.492463 11 1 0 -0.649157 1.246178 -0.603355 12 1 0 0.649551 -1.246564 0.603431 13 1 0 0.210209 0.198260 1.492966 14 1 0 1.890174 1.530992 0.164785 15 1 0 2.975114 -1.293336 -0.153501 16 1 0 3.872870 0.274651 -0.408407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316138 0.000000 3 C 2.505329 1.508987 0.000000 4 C 3.542485 2.528962 1.552836 0.000000 5 C 4.832375 3.864189 2.528578 1.508925 0.000000 6 C 5.936125 4.832517 3.542103 2.505296 1.316146 7 H 1.073384 2.091923 3.486475 4.420085 5.794363 8 H 1.074657 2.092566 2.763587 3.829228 4.917205 9 H 2.072568 1.076927 2.199164 2.874210 4.265880 10 H 3.225394 2.138725 1.085564 2.156487 2.741176 11 H 2.634339 2.138135 1.084762 2.169657 2.751542 12 H 3.919206 2.752176 2.169611 1.084760 2.138135 13 H 3.441105 2.741636 2.156627 1.085553 2.138750 14 H 5.020952 4.265498 2.873626 2.199086 1.076937 15 H 6.128633 4.917659 3.829054 2.763545 2.092550 16 H 6.851945 5.794295 4.419537 3.486422 2.091917 6 7 8 9 10 6 C 0.000000 7 H 6.852221 0.000000 8 H 6.128261 1.824667 0.000000 9 H 5.021578 2.416191 3.042233 0.000000 10 H 3.440477 4.127410 3.546985 2.522304 0.000000 11 H 3.918476 3.705050 2.446093 3.073498 1.752630 12 H 2.634377 4.630319 4.448717 2.669162 2.495809 13 H 3.225427 4.251528 3.624687 3.186353 3.040896 14 H 2.072595 6.044298 4.870722 4.876455 3.185826 15 H 1.074658 6.946490 6.495224 4.871693 3.624239 16 H 1.073381 7.808252 6.945795 6.044756 4.250731 11 12 13 14 15 11 H 0.000000 12 H 3.058879 0.000000 13 H 2.496238 1.752659 0.000000 14 H 2.668213 3.073496 2.522404 0.000000 15 H 4.448240 2.446094 3.546888 3.042241 0.000000 16 H 4.629319 3.705091 4.127486 2.416201 1.824699 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 -2.956362 0.219236 0.146270 2 6 0 -1.870405 -0.454243 -0.168915 3 6 0 -0.543808 0.169223 -0.527345 4 6 0 0.543994 -0.169610 0.527728 5 6 0 1.870242 0.454248 0.168953 6 6 0 2.956325 -0.218864 -0.146618 7 1 0 -3.873226 -0.273949 0.407579 8 1 0 -2.974752 1.293712 0.153426 9 1 0 -1.890766 -1.530970 -0.164897 10 1 0 -0.209932 -0.198911 -1.492463 11 1 0 -0.649157 1.246178 -0.603355 12 1 0 0.649551 -1.246564 0.603430 13 1 0 0.210209 0.198260 1.492966 14 1 0 1.890174 1.530992 0.164785 15 1 0 2.975114 -1.293336 -0.153501 16 1 0 3.872870 0.274651 -0.408407 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9041160 1.3637991 1.3465803 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0913617316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609548754 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81015 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38037 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11078 0.11819 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16312 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19682 0.20898 0.24099 0.29672 0.31575 Alpha virt. eigenvalues -- 0.37756 0.38181 0.48662 0.50988 0.53036 Alpha virt. eigenvalues -- 0.53213 0.54912 0.58117 0.60411 0.60609 Alpha virt. eigenvalues -- 0.65289 0.67155 0.68469 0.69644 0.70104 Alpha virt. eigenvalues -- 0.75210 0.76897 0.79559 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87447 0.88792 0.90952 0.91331 0.94480 Alpha virt. eigenvalues -- 0.94558 0.96765 0.97901 1.00196 1.11373 Alpha virt. eigenvalues -- 1.18437 1.19742 1.31243 1.32494 1.34804 Alpha virt. eigenvalues -- 1.37444 1.47138 1.49150 1.60028 1.61913 Alpha virt. eigenvalues -- 1.68263 1.71867 1.75973 1.84559 1.91057 Alpha virt. eigenvalues -- 1.92667 1.95283 2.00602 2.00714 2.02943 Alpha virt. eigenvalues -- 2.10829 2.14555 2.21386 2.25216 2.26402 Alpha virt. eigenvalues -- 2.37024 2.38048 2.43402 2.47893 2.51596 Alpha virt. eigenvalues -- 2.61159 2.64065 2.79172 2.80634 2.87305 Alpha virt. eigenvalues -- 2.94866 4.11920 4.14380 4.19007 4.33368 Alpha virt. eigenvalues -- 4.40024 4.51776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993740 0.696105 -0.032572 -0.002431 -0.000024 -0.000002 2 C 0.696105 4.758327 0.389195 -0.043148 0.004242 -0.000024 3 C -0.032572 0.389195 5.051647 0.355119 -0.043178 -0.002434 4 C -0.002431 -0.043148 0.355119 5.051600 0.389224 -0.032581 5 C -0.000024 0.004242 -0.043178 0.389224 4.758325 0.696103 6 C -0.000002 -0.000024 -0.002434 -0.032581 0.696103 4.993751 7 H 0.366701 -0.024941 0.005338 -0.000113 0.000002 0.000000 8 H 0.370516 -0.035489 -0.013609 0.000233 -0.000013 0.000000 9 H -0.049098 0.368936 -0.057374 -0.001884 0.000007 0.000001 10 H 0.001490 -0.031325 0.364674 -0.043136 0.000363 0.002031 11 H -0.007219 -0.037334 0.369322 -0.038311 -0.002164 0.000078 12 H 0.000077 -0.002159 -0.038298 0.369313 -0.037329 -0.007220 13 H 0.002029 0.000362 -0.043126 0.364679 -0.031325 0.001490 14 H 0.000001 0.000007 -0.001890 -0.057385 0.368937 -0.049094 15 H 0.000000 -0.000013 0.000233 -0.013610 -0.035490 0.370518 16 H 0.000000 0.000002 -0.000113 0.005339 -0.024941 0.366700 7 8 9 10 11 12 1 C 0.366701 0.370516 -0.049098 0.001490 -0.007219 0.000077 2 C -0.024941 -0.035489 0.368936 -0.031325 -0.037334 -0.002159 3 C 0.005338 -0.013609 -0.057374 0.364674 0.369322 -0.038298 4 C -0.000113 0.000233 -0.001884 -0.043136 -0.038311 0.369313 5 C 0.000002 -0.000013 0.000007 0.000363 -0.002164 -0.037329 6 C 0.000000 0.000000 0.000001 0.002031 0.000078 -0.007220 7 H 0.570552 -0.045753 -0.008987 -0.000224 0.000047 0.000005 8 H -0.045753 0.575952 0.006652 0.000174 0.007238 0.000025 9 H -0.008987 0.006652 0.610586 -0.002381 0.005549 0.003948 10 H -0.000224 0.000174 -0.002381 0.592145 -0.035780 -0.004718 11 H 0.000047 0.007238 0.005549 -0.035780 0.594865 0.005538 12 H 0.000005 0.000025 0.003948 -0.004718 0.005538 0.594867 13 H -0.000066 0.000100 -0.000183 0.006383 -0.004711 -0.035780 14 H 0.000000 0.000000 0.000006 -0.000183 0.003955 0.005549 15 H 0.000000 0.000000 0.000000 0.000101 0.000025 0.007238 16 H 0.000000 0.000000 0.000000 -0.000066 0.000005 0.000047 13 14 15 16 1 C 0.002029 0.000001 0.000000 0.000000 2 C 0.000362 0.000007 -0.000013 0.000002 3 C -0.043126 -0.001890 0.000233 -0.000113 4 C 0.364679 -0.057385 -0.013610 0.005339 5 C -0.031325 0.368937 -0.035490 -0.024941 6 C 0.001490 -0.049094 0.370518 0.366700 7 H -0.000066 0.000000 0.000000 0.000000 8 H 0.000100 0.000000 0.000000 0.000000 9 H -0.000183 0.000006 0.000000 0.000000 10 H 0.006383 -0.000183 0.000101 -0.000066 11 H -0.004711 0.003955 0.000025 0.000005 12 H -0.035780 0.005549 0.007238 0.000047 13 H 0.592126 -0.002379 0.000174 -0.000224 14 H -0.002379 0.610584 0.006651 -0.008986 15 H 0.000174 0.006651 0.575947 -0.045748 16 H -0.000224 -0.008986 -0.045748 0.570547 Mulliken charges: 1 1 C -0.339314 2 C -0.042744 3 C -0.302935 4 C -0.302909 5 C -0.042741 6 C -0.339318 7 H 0.137436 8 H 0.133972 9 H 0.124223 10 H 0.150453 11 H 0.138896 12 H 0.138895 13 H 0.150451 14 H 0.124226 15 H 0.133972 16 H 0.137437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067906 2 C 0.081479 3 C -0.013586 4 C -0.013563 5 C 0.081485 6 C -0.067910 Electronic spatial extent (au): = 908.2240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4330 YY= -35.6266 ZZ= -40.3332 XY= 0.1191 XZ= -1.2073 YZ= 0.2597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3021 YY= 2.5043 ZZ= -2.2023 XY= 0.1191 XZ= -1.2073 YZ= 0.2597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0060 YYY= 0.0000 ZZZ= 0.0017 XYY= 0.0002 XXY= -0.0009 XXZ= -0.0041 XZZ= 0.0017 YZZ= -0.0002 YYZ= -0.0003 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9813 YYYY= -98.7763 ZZZZ= -86.3447 XXXY= 6.2842 XXXZ= -27.8293 YYYX= -0.9402 YYYZ= 0.2258 ZZZX= 0.0991 ZZZY= 1.1452 XXYY= -182.6447 XXZZ= -209.6684 YYZZ= -33.1641 XXYZ= -1.1738 YYXZ= -0.2587 ZZXY= 0.1617 N-N= 2.130913617316D+02 E-N=-9.683830581566D+02 KE= 2.325009978444D+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 -0.010366336 0.004757795 0.002953005 2 6 0.019071925 0.001579230 -0.007174974 3 6 -0.003642528 -0.008505491 0.012503620 4 6 0.003600589 0.008494421 -0.012517027 5 6 -0.019025774 -0.001578301 0.007181648 6 6 0.010356380 -0.004746879 -0.002943730 7 1 -0.008661933 -0.004422028 0.002535098 8 1 -0.000121706 0.010010294 -0.000034648 9 1 -0.000419581 -0.010245679 0.000318845 10 1 0.002843670 -0.002114289 -0.007752195 11 1 -0.000987631 0.008111545 -0.001380502 12 1 0.000993192 -0.008111744 0.001387542 13 1 -0.002849660 0.002119440 0.007754026 14 1 0.000418566 0.010238731 -0.000321167 15 1 0.000127917 -0.010008944 0.000027063 16 1 0.008662908 0.004421898 -0.002536603 ------------------------------------------------------------------- Cartesian Forces: Max 0.019071925 RMS 0.007202983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022402410 RMS 0.005332884 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 0.00647 0.00648 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04204 Eigenvalues --- 0.04206 0.05449 0.05449 0.09091 0.09094 Eigenvalues --- 0.12675 0.12677 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27411 0.31452 0.31459 Eigenvalues --- 0.35330 0.35332 0.35425 0.35425 0.36367 Eigenvalues --- 0.36368 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62901 0.62904 RFO step: Lambda=-4.26487103D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02351081 RMS(Int)= 0.00008681 Iteration 2 RMS(Cart)= 0.00008937 RMS(Int)= 0.00001701 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48714 0.02240 0.00000 0.03537 0.03537 2.52251 R2 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R3 2.03081 0.01001 0.00000 0.02700 0.02700 2.05781 R4 2.85157 -0.00058 0.00000 -0.00183 -0.00183 2.84974 R5 2.03510 0.01025 0.00000 0.02787 0.02787 2.06296 R6 2.93443 0.00007 0.00000 0.00025 0.00025 2.93468 R7 2.05142 0.00848 0.00000 0.02373 0.02373 2.07514 R8 2.04990 0.00824 0.00000 0.02300 0.02300 2.07290 R9 2.85145 -0.00055 0.00000 -0.00171 -0.00171 2.84974 R10 2.04990 0.00825 0.00000 0.02300 0.02300 2.07290 R11 2.05140 0.00849 0.00000 0.02374 0.02374 2.07514 R12 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R13 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R14 2.03081 0.01001 0.00000 0.02700 0.02700 2.05781 R15 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 A1 2.12701 0.00035 0.00000 0.00212 0.00212 2.12913 A2 2.12626 -0.00025 0.00000 -0.00152 -0.00152 2.12474 A3 2.02991 -0.00010 0.00000 -0.00059 -0.00059 2.02931 A4 2.17832 0.00156 0.00000 0.00697 0.00697 2.18529 A5 2.08877 -0.00108 0.00000 -0.00532 -0.00532 2.08345 A6 2.01595 -0.00049 0.00000 -0.00170 -0.00170 2.01426 A7 1.94369 0.00300 0.00000 0.01609 0.01606 1.95974 A8 1.91925 -0.00054 0.00000 -0.00049 -0.00049 1.91876 A9 1.91927 -0.00119 0.00000 -0.00429 -0.00435 1.91492 A10 1.89085 -0.00106 0.00000 -0.00488 -0.00490 1.88594 A11 1.90951 -0.00024 0.00000 0.00230 0.00227 1.91178 A12 1.87995 -0.00007 0.00000 -0.00957 -0.00958 1.87036 A13 1.94330 0.00305 0.00000 0.01634 0.01631 1.95961 A14 1.90945 -0.00024 0.00000 0.00234 0.00232 1.91177 A15 1.89105 -0.00108 0.00000 -0.00503 -0.00505 1.88600 A16 1.91935 -0.00120 0.00000 -0.00433 -0.00440 1.91495 A17 1.91938 -0.00055 0.00000 -0.00055 -0.00056 1.91882 A18 1.88001 -0.00007 0.00000 -0.00961 -0.00963 1.87038 A19 2.17835 0.00157 0.00000 0.00698 0.00697 2.18532 A20 2.01591 -0.00048 0.00000 -0.00168 -0.00168 2.01423 A21 2.08879 -0.00108 0.00000 -0.00534 -0.00534 2.08344 A22 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A23 2.12700 0.00035 0.00000 0.00213 0.00213 2.12913 A24 2.02997 -0.00010 0.00000 -0.00063 -0.00063 2.02933 D1 -3.12603 0.00009 0.00000 0.00325 0.00325 -3.12278 D2 -0.00312 0.00003 0.00000 0.00001 0.00002 -0.00310 D3 0.01871 0.00010 0.00000 0.00357 0.00357 0.02227 D4 -3.14156 0.00004 0.00000 0.00033 0.00033 -3.14123 D5 2.00114 0.00029 0.00000 0.01145 0.01144 2.01257 D6 -2.18587 0.00055 0.00000 0.01542 0.01542 -2.17045 D7 -0.11854 -0.00059 0.00000 0.00077 0.00078 -0.11776 D8 -1.12248 0.00036 0.00000 0.01461 0.01460 -1.10788 D9 0.97370 0.00062 0.00000 0.01857 0.01858 0.99228 D10 3.04104 -0.00053 0.00000 0.00393 0.00394 3.04498 D11 -3.14143 0.00000 0.00000 -0.00004 -0.00003 -3.14146 D12 1.01660 -0.00032 0.00000 -0.00689 -0.00693 1.00967 D13 -1.02851 0.00051 0.00000 0.00615 0.00613 -1.02238 D14 1.02888 -0.00050 0.00000 -0.00624 -0.00622 1.02266 D15 -1.09627 -0.00082 0.00000 -0.01310 -0.01312 -1.10939 D16 -3.14139 0.00000 0.00000 -0.00005 -0.00005 -3.14144 D17 -1.01609 0.00031 0.00000 0.00669 0.00673 -1.00935 D18 -3.14124 -0.00001 0.00000 -0.00017 -0.00017 -3.14140 D19 1.09683 0.00082 0.00000 0.01288 0.01289 1.10973 D20 -2.00108 -0.00030 0.00000 -0.01151 -0.01149 -2.01257 D21 1.12229 -0.00036 0.00000 -0.01451 -0.01449 1.10779 D22 0.11832 0.00060 0.00000 -0.00064 -0.00065 0.11767 D23 -3.04150 0.00054 0.00000 -0.00364 -0.00365 -3.04515 D24 2.18585 -0.00055 0.00000 -0.01541 -0.01541 2.17044 D25 -0.97397 -0.00062 0.00000 -0.01841 -0.01841 -0.99239 D26 -0.01911 -0.00009 0.00000 -0.00327 -0.00327 -0.02237 D27 3.12575 -0.00009 0.00000 -0.00308 -0.00307 3.12268 D28 3.14142 -0.00003 0.00000 -0.00020 -0.00020 3.14123 D29 0.00310 -0.00003 0.00000 0.00000 0.00000 0.00309 Item Value Threshold Converged? Maximum Force 0.022402 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078244 0.001800 NO RMS Displacement 0.023476 0.001200 NO Predicted change in Energy=-2.159354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986603 0.224252 0.145364 2 6 0 -1.879424 -0.452508 -0.167672 3 6 0 -0.551218 0.168576 -0.520150 4 6 0 0.551273 -0.168803 0.520233 5 6 0 1.879353 0.452508 0.167681 6 6 0 2.986635 -0.224023 -0.145496 7 1 0 -3.914389 -0.278753 0.408456 8 1 0 -3.010996 1.312920 0.148151 9 1 0 -1.898405 -1.543977 -0.158441 10 1 0 -0.216422 -0.194795 -1.500833 11 1 0 -0.660886 1.257197 -0.598478 12 1 0 0.661065 -1.257423 0.598407 13 1 0 0.216460 0.194407 1.500966 14 1 0 1.898112 1.543982 0.158437 15 1 0 3.011241 -1.312685 -0.148268 16 1 0 3.914275 0.279180 -0.408719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334857 0.000000 3 C 2.525295 1.508017 0.000000 4 C 3.579328 2.542044 1.552967 0.000000 5 C 4.871358 3.880711 2.541929 1.508018 0.000000 6 C 5.997093 4.871471 3.579232 2.525319 1.334859 7 H 1.087666 2.122074 3.517575 4.468414 5.844670 8 H 1.088945 2.120598 2.794040 3.876043 4.965501 9 H 2.098358 1.091673 2.208752 2.890090 4.285296 10 H 3.249533 2.146929 1.098118 2.162114 2.755941 11 H 2.651271 2.143249 1.096931 2.180440 2.772605 12 H 3.963091 2.772877 2.180429 1.096931 2.143271 13 H 3.478242 2.756008 2.162153 1.098116 2.146969 14 H 5.059872 4.285102 2.889886 2.208734 1.091675 15 H 6.198591 4.965771 3.876021 2.794065 2.120589 16 H 6.923305 5.844691 4.468252 3.517588 2.122072 6 7 8 9 10 6 C 0.000000 7 H 6.923438 0.000000 8 H 6.198387 1.848594 0.000000 9 H 5.060243 2.446704 3.081188 0.000000 10 H 3.478127 4.162618 3.577987 2.539955 0.000000 11 H 3.962779 3.736086 2.466490 3.093810 1.766372 12 H 2.651336 4.682804 4.504822 2.684365 2.511169 13 H 3.249583 4.298997 3.673915 3.201291 3.057721 14 H 2.098356 6.096724 4.914554 4.904023 3.201215 15 H 1.088944 7.024479 6.576397 4.915101 3.673815 16 H 1.087665 7.890947 7.024108 6.097031 4.298840 11 12 13 14 15 11 H 0.000000 12 H 3.082758 0.000000 13 H 2.511359 1.766379 0.000000 14 H 2.683960 3.093821 2.540017 0.000000 15 H 4.504609 2.466557 3.578002 3.081180 0.000000 16 H 4.682374 3.736151 4.162681 2.446692 1.848604 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 -2.987068 0.217833 0.145662 2 6 0 -1.878505 -0.455523 -0.169812 3 6 0 -0.551450 0.169539 -0.519581 4 6 0 0.551499 -0.169770 0.519687 5 6 0 1.878428 0.455520 0.169845 6 6 0 2.987093 -0.217606 -0.145768 7 1 0 -3.913918 -0.288017 0.406590 8 1 0 -3.013592 1.306431 0.152724 9 1 0 -1.895352 -1.547056 -0.164875 10 1 0 -0.215757 -0.189317 -1.501617 11 1 0 -0.663235 1.258243 -0.593650 12 1 0 0.663407 -1.258471 0.593603 13 1 0 0.215789 0.188927 1.501774 14 1 0 1.895052 1.547057 0.164896 15 1 0 3.013830 -1.306198 -0.152815 16 1 0 3.913796 0.288442 -0.406827 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8625298 1.3408808 1.3227730 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4201271037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Anti26-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001886 -0.000002 -0.000662 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612445 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 0.000539594 -0.000958119 -0.000242808 2 6 0.000954452 0.001783438 -0.000353628 3 6 -0.001048325 -0.001719015 0.002958465 4 6 0.001043966 0.001717026 -0.002966893 5 6 -0.000949433 -0.001783146 0.000356539 6 6 -0.000546184 0.000957832 0.000245638 7 1 0.000532088 -0.000033348 -0.000317761 8 1 0.000350056 -0.000288385 -0.000046165 9 1 -0.000668817 0.000004046 0.000375204 10 1 -0.000040340 0.000280538 -0.000765521 11 1 0.000189055 0.000442436 -0.000372638 12 1 -0.000187269 -0.000442383 0.000375406 13 1 0.000041061 -0.000276823 0.000765153 14 1 0.000669270 -0.000004197 -0.000374387 15 1 -0.000348427 0.000287633 0.000044286 16 1 -0.000530747 0.000032467 0.000319110 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966893 RMS 0.000924754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001971337 RMS 0.000580600 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 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3631D-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 0.00645 0.00648 0.01713 0.01713 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22006 0.27317 0.30850 0.31456 Eigenvalues --- 0.34862 0.35331 0.35392 0.35425 0.36367 Eigenvalues --- 0.36372 0.36648 0.36698 0.36806 0.37729 Eigenvalues --- 0.62903 0.67102 RFO step: Lambda=-9.81704826D-05 EMin= 2.29999997D-03 Quartic linear search produced a step of -0.01813. Iteration 1 RMS(Cart)= 0.00880211 RMS(Int)= 0.00003370 Iteration 2 RMS(Cart)= 0.00004600 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52251 -0.00197 -0.00064 -0.00171 -0.00235 2.52016 R2 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 R3 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R4 2.84974 -0.00184 0.00003 -0.00583 -0.00579 2.84395 R5 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R6 2.93468 -0.00152 0.00000 -0.00543 -0.00544 2.92924 R7 2.07514 0.00058 -0.00043 0.00251 0.00208 2.07723 R8 2.07290 0.00045 -0.00042 0.00211 0.00170 2.07460 R9 2.84974 -0.00184 0.00003 -0.00582 -0.00579 2.84395 R10 2.07290 0.00045 -0.00042 0.00211 0.00170 2.07460 R11 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07722 R12 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R13 2.06297 0.00001 -0.00050 0.00110 0.00059 2.06356 R14 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R15 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 A1 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A2 2.12474 -0.00026 0.00003 -0.00165 -0.00163 2.12311 A3 2.02931 0.00044 0.00001 0.00270 0.00271 2.03202 A4 2.18529 0.00000 -0.00013 0.00026 0.00013 2.18542 A5 2.08345 -0.00077 0.00010 -0.00488 -0.00479 2.07866 A6 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A7 1.95974 0.00035 -0.00029 0.00333 0.00303 1.96278 A8 1.91876 -0.00020 0.00001 -0.00106 -0.00105 1.91770 A9 1.91492 0.00003 0.00008 0.00121 0.00128 1.91620 A10 1.88594 0.00012 0.00009 0.00118 0.00127 1.88721 A11 1.91178 -0.00009 -0.00004 0.00032 0.00028 1.91206 A12 1.87036 -0.00024 0.00017 -0.00540 -0.00523 1.86513 A13 1.95961 0.00037 -0.00030 0.00342 0.00312 1.96273 A14 1.91177 -0.00009 -0.00004 0.00034 0.00030 1.91207 A15 1.88600 0.00012 0.00009 0.00114 0.00123 1.88723 A16 1.91495 0.00002 0.00008 0.00119 0.00126 1.91621 A17 1.91882 -0.00021 0.00001 -0.00111 -0.00110 1.91772 A18 1.87038 -0.00024 0.00017 -0.00541 -0.00524 1.86514 A19 2.18532 -0.00001 -0.00013 0.00024 0.00012 2.18544 A20 2.01423 0.00077 0.00003 0.00469 0.00472 2.01895 A21 2.08344 -0.00076 0.00010 -0.00487 -0.00478 2.07866 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A23 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A24 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 D1 -3.12278 -0.00017 -0.00006 -0.00573 -0.00578 -3.12856 D2 -0.00310 -0.00010 0.00000 -0.00246 -0.00247 -0.00557 D3 0.02227 -0.00008 -0.00006 -0.00293 -0.00299 0.01928 D4 -3.14123 -0.00001 -0.00001 0.00033 0.00032 -3.14091 D5 2.01257 0.00010 -0.00021 0.01748 0.01728 2.02985 D6 -2.17045 0.00035 -0.00028 0.02044 0.02016 -2.15029 D7 -0.11776 -0.00005 -0.00001 0.01395 0.01394 -0.10382 D8 -1.10788 0.00005 -0.00026 0.01444 0.01417 -1.09371 D9 0.99228 0.00030 -0.00034 0.01740 0.01706 1.00934 D10 3.04498 -0.00010 -0.00007 0.01090 0.01083 3.05580 D11 -3.14146 0.00000 0.00000 -0.00013 -0.00013 3.14159 D12 1.00967 -0.00022 0.00013 -0.00421 -0.00408 1.00559 D13 -1.02238 0.00005 -0.00011 0.00142 0.00131 -1.02107 D14 1.02266 -0.00005 0.00011 -0.00171 -0.00160 1.02106 D15 -1.10939 -0.00027 0.00024 -0.00578 -0.00555 -1.11493 D16 -3.14144 0.00000 0.00000 -0.00016 -0.00016 3.14159 D17 -1.00935 0.00022 -0.00012 0.00389 0.00377 -1.00559 D18 -3.14140 0.00000 0.00000 -0.00018 -0.00018 -3.14158 D19 1.10973 0.00027 -0.00023 0.00544 0.00521 1.11494 D20 -2.01257 -0.00010 0.00021 -0.01747 -0.01727 -2.02984 D21 1.10779 -0.00005 0.00026 -0.01435 -0.01409 1.09371 D22 0.11767 0.00006 0.00001 -0.01387 -0.01386 0.10381 D23 -3.04515 0.00011 0.00007 -0.01075 -0.01067 -3.05583 D24 2.17044 -0.00035 0.00028 -0.02041 -0.02014 2.15030 D25 -0.99239 -0.00030 0.00033 -0.01729 -0.01695 -1.00934 D26 -0.02237 0.00008 0.00006 0.00302 0.00307 -0.01930 D27 3.12268 0.00017 0.00006 0.00581 0.00586 3.12854 D28 3.14123 0.00001 0.00000 -0.00033 -0.00032 3.14091 D29 0.00309 0.00010 0.00000 0.00247 0.00247 0.00556 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025382 0.001800 NO RMS Displacement 0.008803 0.001200 NO Predicted change in Energy=-5.064882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987699 0.224044 0.142709 2 6 0 -1.878212 -0.450540 -0.161421 3 6 0 -0.553875 0.171077 -0.514415 4 6 0 0.553898 -0.171104 0.514434 5 6 0 1.878209 0.450537 0.161378 6 6 0 2.987704 -0.224011 -0.142801 7 1 0 -3.914932 -0.281094 0.401821 8 1 0 -3.013587 1.312541 0.138837 9 1 0 -1.899150 -1.542203 -0.145064 10 1 0 -0.225508 -0.184199 -1.501451 11 1 0 -0.662752 1.260996 -0.588259 12 1 0 0.662786 -1.261021 0.588272 13 1 0 0.225552 0.184173 1.501475 14 1 0 1.899106 1.542202 0.145006 15 1 0 3.013631 -1.312506 -0.138912 16 1 0 3.914901 0.281162 -0.401972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333612 0.000000 3 C 2.521531 1.504952 0.000000 4 C 3.582908 2.539689 1.550090 0.000000 5 C 4.871212 3.876446 2.539650 1.504954 0.000000 6 C 5.998976 4.871222 3.582872 2.521541 1.333611 7 H 1.087228 2.119948 3.512926 4.471601 5.844106 8 H 1.088812 2.118416 2.789240 3.881910 4.967215 9 H 2.094608 1.091987 2.209415 2.886572 4.281748 10 H 3.240312 2.144306 1.099221 2.161351 2.755633 11 H 2.648577 2.142169 1.097829 2.178779 2.770429 12 H 3.966105 2.770486 2.178781 1.097829 2.142177 13 H 3.488956 2.755704 2.161363 1.099220 2.144315 14 H 5.061463 4.281711 2.886509 2.209407 1.091987 15 H 6.201311 4.967255 3.881897 2.789256 2.118414 16 H 6.924292 5.844092 4.471546 3.512931 2.119945 6 7 8 9 10 6 C 0.000000 7 H 6.924324 0.000000 8 H 6.201275 1.849664 0.000000 9 H 5.061520 2.439848 3.077684 0.000000 10 H 3.488875 4.152551 3.564289 2.546573 0.000000 11 H 3.966044 3.732958 2.461250 3.095646 1.764565 12 H 2.648604 4.685139 4.510093 2.679620 2.513077 13 H 3.240331 4.309213 3.690802 3.194656 3.058875 14 H 2.094608 6.098639 4.918062 4.901474 3.194568 15 H 1.088812 7.025752 6.579922 4.918152 3.690747 16 H 1.087227 7.891039 7.025679 6.098677 4.309107 11 12 13 14 15 11 H 0.000000 12 H 3.082506 0.000000 13 H 2.513089 1.764568 0.000000 14 H 2.679528 3.095647 2.546573 0.000000 15 H 4.510057 2.461284 3.564310 3.077683 0.000000 16 H 4.685049 3.732983 4.152567 2.439843 1.849667 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 -2.988244 0.213379 0.147671 2 6 0 -1.877131 -0.450647 -0.173292 3 6 0 -0.554182 0.182849 -0.509999 4 6 0 0.554197 -0.182880 0.510058 5 6 0 1.877119 0.450641 0.173290 6 6 0 2.988240 -0.213347 -0.147722 7 1 0 -3.914344 -0.300358 0.393593 8 1 0 -3.016669 1.301557 0.171552 9 1 0 -1.895527 -1.542419 -0.184785 10 1 0 -0.224807 -0.146377 -1.505694 11 1 0 -0.665587 1.274040 -0.556051 12 1 0 0.665613 -1.274070 0.556105 13 1 0 0.224842 0.146346 1.505759 14 1 0 1.895474 1.542414 0.184767 15 1 0 3.016705 -1.301525 -0.171584 16 1 0 3.914304 0.300426 -0.393701 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0026795 1.3411306 1.3222723 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5718114444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Anti26-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010604 -0.000185 -0.000113 Ang= -1.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681301 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.000278356 -0.000056438 -0.000119514 2 6 0.000287013 0.000293090 -0.000187950 3 6 -0.000114913 -0.000547333 0.000954206 4 6 0.000114664 0.000546740 -0.000957580 5 6 -0.000286982 -0.000292147 0.000190577 6 6 0.000276938 0.000056102 0.000120262 7 1 0.000231977 0.000048994 -0.000103142 8 1 0.000071649 -0.000189833 0.000046445 9 1 -0.000115707 0.000135361 0.000179152 10 1 -0.000044641 0.000188207 -0.000189711 11 1 0.000016940 -0.000017384 -0.000093759 12 1 -0.000016705 0.000017338 0.000094026 13 1 0.000044378 -0.000187621 0.000190038 14 1 0.000116363 -0.000135494 -0.000179313 15 1 -0.000071250 0.000189761 -0.000046857 16 1 -0.000231367 -0.000049343 0.000103119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957580 RMS 0.000272436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406577 RMS 0.000140969 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.89D-05 DEPred=-5.06D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 5.6561D-01 1.7786D-01 Trust test= 1.36D+00 RLast= 5.93D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00647 0.01703 0.01706 Eigenvalues --- 0.03150 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04987 0.05405 0.09173 0.09291 Eigenvalues --- 0.12813 0.12884 0.15547 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21292 0.21948 Eigenvalues --- 0.22000 0.22036 0.27159 0.31456 0.31891 Eigenvalues --- 0.35070 0.35331 0.35425 0.35487 0.36368 Eigenvalues --- 0.36431 0.36648 0.36712 0.36806 0.37332 Eigenvalues --- 0.62903 0.68190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.70460016D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50784 -0.50784 Iteration 1 RMS(Cart)= 0.01156581 RMS(Int)= 0.00004748 Iteration 2 RMS(Cart)= 0.00006696 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52016 -0.00016 -0.00119 0.00086 -0.00034 2.51982 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R4 2.84395 -0.00031 -0.00294 0.00054 -0.00240 2.84155 R5 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R6 2.92924 -0.00041 -0.00276 -0.00033 -0.00309 2.92615 R7 2.07723 0.00010 0.00106 -0.00005 0.00101 2.07824 R8 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R9 2.84395 -0.00031 -0.00294 0.00054 -0.00240 2.84155 R10 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R11 2.07722 0.00010 0.00106 -0.00005 0.00101 2.07824 R12 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51982 R13 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R14 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 A1 2.12804 -0.00006 -0.00055 -0.00020 -0.00075 2.12729 A2 2.12311 -0.00002 -0.00083 0.00036 -0.00047 2.12264 A3 2.03202 0.00009 0.00138 -0.00015 0.00123 2.03325 A4 2.18542 0.00015 0.00007 0.00106 0.00113 2.18655 A5 2.07866 -0.00024 -0.00243 -0.00046 -0.00289 2.07577 A6 2.01896 0.00009 0.00239 -0.00059 0.00180 2.02076 A7 1.96278 0.00033 0.00154 0.00216 0.00369 1.96647 A8 1.91770 -0.00010 -0.00054 -0.00008 -0.00062 1.91709 A9 1.91620 -0.00012 0.00065 -0.00112 -0.00048 1.91572 A10 1.88721 -0.00004 0.00064 -0.00018 0.00046 1.88767 A11 1.91206 -0.00003 0.00014 0.00043 0.00056 1.91262 A12 1.86513 -0.00006 -0.00266 -0.00137 -0.00402 1.86111 A13 1.96273 0.00034 0.00159 0.00218 0.00376 1.96649 A14 1.91207 -0.00003 0.00015 0.00042 0.00056 1.91263 A15 1.88723 -0.00004 0.00062 -0.00019 0.00044 1.88767 A16 1.91621 -0.00012 0.00064 -0.00112 -0.00049 1.91572 A17 1.91772 -0.00010 -0.00056 -0.00008 -0.00064 1.91708 A18 1.86514 -0.00006 -0.00266 -0.00137 -0.00403 1.86111 A19 2.18544 0.00015 0.00006 0.00105 0.00111 2.18655 A20 2.01895 0.00010 0.00240 -0.00058 0.00181 2.02076 A21 2.07866 -0.00024 -0.00243 -0.00046 -0.00289 2.07577 A22 2.12311 -0.00002 -0.00082 0.00036 -0.00046 2.12264 A23 2.12803 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A24 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 D1 -3.12856 -0.00004 -0.00294 0.00004 -0.00289 -3.13145 D2 -0.00557 -0.00002 -0.00125 0.00033 -0.00093 -0.00649 D3 0.01928 -0.00006 -0.00152 -0.00226 -0.00377 0.01551 D4 -3.14091 -0.00005 0.00016 -0.00196 -0.00181 3.14047 D5 2.02985 0.00009 0.00877 0.01294 0.02172 2.05157 D6 -2.15029 0.00019 0.01024 0.01409 0.02433 -2.12596 D7 -0.10382 -0.00002 0.00708 0.01171 0.01879 -0.08503 D8 -1.09371 0.00007 0.00720 0.01265 0.01985 -1.07386 D9 1.00934 0.00017 0.00866 0.01380 0.02246 1.03180 D10 3.05580 -0.00003 0.00550 0.01143 0.01693 3.07273 D11 3.14159 0.00000 -0.00007 0.00007 0.00001 -3.14159 D12 1.00559 -0.00005 -0.00207 -0.00027 -0.00235 1.00325 D13 -1.02107 0.00006 0.00067 0.00124 0.00190 -1.01917 D14 1.02106 -0.00006 -0.00081 -0.00108 -0.00190 1.01916 D15 -1.11493 -0.00011 -0.00282 -0.00143 -0.00425 -1.11919 D16 3.14159 0.00000 -0.00008 0.00008 0.00000 3.14158 D17 -1.00559 0.00005 0.00191 0.00042 0.00233 -1.00325 D18 -3.14158 0.00000 -0.00009 0.00007 -0.00002 3.14158 D19 1.11494 0.00011 0.00265 0.00158 0.00423 1.11917 D20 -2.02984 -0.00009 -0.00877 -0.01293 -0.02170 -2.05154 D21 1.09371 -0.00007 -0.00715 -0.01266 -0.01981 1.07389 D22 0.10381 0.00002 -0.00704 -0.01170 -0.01874 0.08507 D23 -3.05583 0.00004 -0.00542 -0.01143 -0.01685 -3.07268 D24 2.15030 -0.00019 -0.01023 -0.01408 -0.02431 2.12599 D25 -1.00934 -0.00017 -0.00861 -0.01381 -0.02242 -1.03176 D26 -0.01930 0.00006 0.00156 0.00225 0.00380 -0.01550 D27 3.12854 0.00004 0.00298 -0.00005 0.00292 3.13146 D28 3.14091 0.00005 -0.00016 0.00197 0.00181 -3.14046 D29 0.00556 0.00002 0.00125 -0.00033 0.00093 0.00649 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031714 0.001800 NO RMS Displacement 0.011558 0.001200 NO Predicted change in Energy=-1.674617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993563 0.224606 0.138301 2 6 0 -1.879811 -0.447605 -0.154498 3 6 0 -0.557412 0.174684 -0.508164 4 6 0 0.557418 -0.174669 0.508110 5 6 0 1.879828 0.447612 0.154463 6 6 0 2.993569 -0.224609 -0.138353 7 1 0 -3.919423 -0.282882 0.395900 8 1 0 -3.023141 1.312678 0.126673 9 1 0 -1.899210 -1.539038 -0.128282 10 1 0 -0.236073 -0.170803 -1.501565 11 1 0 -0.666246 1.265327 -0.574696 12 1 0 0.666248 -1.265311 0.574653 13 1 0 0.236075 0.170827 1.501505 14 1 0 1.899245 1.539046 0.128286 15 1 0 3.023129 -1.312681 -0.126767 16 1 0 3.919438 0.282873 -0.395931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333433 0.000000 3 C 2.520961 1.503683 0.000000 4 C 3.592443 2.540399 1.548453 0.000000 5 C 4.878518 3.877080 2.540414 1.503684 0.000000 6 C 6.010332 4.878506 3.592445 2.520960 1.333432 7 H 1.086792 2.118983 3.511384 4.479554 5.850061 8 H 1.088535 2.117748 2.788883 3.895907 4.978776 9 H 2.092634 1.091920 2.209429 2.881236 4.278768 10 H 3.232532 2.143148 1.099756 2.160656 2.757154 11 H 2.647238 2.140897 1.098077 2.177936 2.771790 12 H 3.975485 2.771773 2.177940 1.098077 2.140897 13 H 3.505964 2.757133 2.160650 1.099756 2.143141 14 H 5.066303 4.278786 2.881270 2.209431 1.091920 15 H 6.215634 4.978750 3.895895 2.788884 2.117749 16 H 6.933858 5.850058 4.479563 3.511383 2.118982 6 7 8 9 10 6 C 0.000000 7 H 6.933850 0.000000 8 H 6.215648 1.849761 0.000000 9 H 5.066272 2.435971 3.075793 0.000000 10 H 3.505970 4.144876 3.552411 2.554212 0.000000 11 H 3.975493 3.731242 2.459495 3.095796 1.762556 12 H 2.647236 4.693133 4.523086 2.674065 2.514521 13 H 3.232534 4.323931 3.717052 3.184226 3.059096 14 H 2.092634 6.103108 4.927588 4.895783 3.184270 15 H 1.088535 7.037947 6.596524 4.927542 3.717036 16 H 1.086792 7.899039 7.037970 6.103087 4.323947 11 12 13 14 15 11 H 0.000000 12 H 3.082316 0.000000 13 H 2.514503 1.762555 0.000000 14 H 2.674107 3.095795 2.554190 0.000000 15 H 4.523080 2.459496 3.552427 3.075795 0.000000 16 H 4.693151 3.731240 4.144874 2.435971 1.849759 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 -2.994257 0.207744 0.149322 2 6 0 -1.878399 -0.445001 -0.177523 3 6 0 -0.557985 0.198822 -0.498554 4 6 0 0.557982 -0.198814 0.498546 5 6 0 1.878406 0.445001 0.177535 6 6 0 2.994253 -0.207753 -0.149327 7 1 0 -3.918499 -0.315240 0.380365 8 1 0 -3.027271 1.294875 0.193663 9 1 0 -1.894351 -1.536394 -0.207475 10 1 0 -0.235595 -0.094102 -1.508368 11 1 0 -0.670265 1.291095 -0.508921 12 1 0 0.670258 -1.291086 0.508925 13 1 0 0.235588 0.094121 1.508356 14 1 0 1.894376 1.536393 0.207525 15 1 0 3.027250 -1.294882 -0.193711 16 1 0 3.918505 0.315223 -0.380350 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1688285 1.3376177 1.3179233 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5517952319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Anti26-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.012806 -0.000204 -0.000243 Ang= -1.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703536 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.000033838 0.000156767 -0.000072284 2 6 -0.000199488 -0.000253951 0.000143123 3 6 0.000341112 0.000226821 -0.000257451 4 6 -0.000339693 -0.000226073 0.000258816 5 6 0.000197692 0.000253892 -0.000143628 6 6 0.000035008 -0.000156873 0.000071645 7 1 -0.000039408 -0.000000368 -0.000022444 8 1 -0.000049759 -0.000000604 0.000031673 9 1 0.000116232 0.000030833 0.000013406 10 1 -0.000067568 0.000006458 0.000051030 11 1 -0.000024321 -0.000067107 0.000082339 12 1 0.000024003 0.000067061 -0.000082956 13 1 0.000067334 -0.000006996 -0.000050805 14 1 -0.000116161 -0.000030913 -0.000013580 15 1 0.000049512 0.000000680 -0.000031329 16 1 0.000039342 0.000000373 0.000022444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341112 RMS 0.000133614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237489 RMS 0.000065760 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.22D-05 DEPred=-1.67D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 5.6561D-01 2.2087D-01 Trust test= 1.33D+00 RLast= 7.36D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00318 0.00647 0.01693 0.01703 Eigenvalues --- 0.03131 0.03198 0.03198 0.03221 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09186 0.09334 Eigenvalues --- 0.12841 0.12914 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16909 0.21803 0.21943 Eigenvalues --- 0.22000 0.22046 0.27188 0.31456 0.33723 Eigenvalues --- 0.35302 0.35331 0.35425 0.35868 0.36368 Eigenvalues --- 0.36536 0.36648 0.36760 0.36806 0.37487 Eigenvalues --- 0.62903 0.69691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.43340013D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37668 -0.50592 0.12924 Iteration 1 RMS(Cart)= 0.00633795 RMS(Int)= 0.00001343 Iteration 2 RMS(Cart)= 0.00001977 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 (Linear) (Quad) (Total) R1 2.51982 0.00017 0.00018 -0.00004 0.00013 2.51996 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R4 2.84155 0.00024 -0.00015 0.00037 0.00021 2.84176 R5 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R6 2.92615 0.00000 -0.00046 -0.00037 -0.00084 2.92532 R7 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R8 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R9 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R10 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R11 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R12 2.51982 0.00017 0.00018 -0.00004 0.00013 2.51996 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 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 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A2 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A3 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A4 2.18655 0.00000 0.00041 -0.00030 0.00011 2.18666 A5 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A6 2.02076 -0.00011 0.00007 -0.00035 -0.00028 2.02048 A7 1.96647 -0.00004 0.00100 -0.00077 0.00023 1.96670 A8 1.91709 -0.00002 -0.00010 -0.00047 -0.00057 1.91652 A9 1.91572 -0.00001 -0.00035 0.00008 -0.00026 1.91546 A10 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A11 1.91262 0.00002 0.00018 0.00015 0.00032 1.91295 A12 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86094 A13 1.96649 -0.00004 0.00101 -0.00078 0.00023 1.96672 A14 1.91263 0.00002 0.00017 0.00014 0.00032 1.91295 A15 1.88767 0.00003 0.00001 0.00043 0.00043 1.88810 A16 1.91572 -0.00001 -0.00035 0.00008 -0.00026 1.91546 A17 1.91708 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A18 1.86111 0.00002 -0.00084 0.00068 -0.00017 1.86094 A19 2.18655 0.00000 0.00040 -0.00030 0.00011 2.18665 A20 2.02076 -0.00011 0.00007 -0.00035 -0.00028 2.02048 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 -3.13145 -0.00003 -0.00034 -0.00235 -0.00269 -3.13415 D2 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00686 D3 0.01551 -0.00003 -0.00103 -0.00115 -0.00219 0.01332 D4 3.14047 0.00000 -0.00072 0.00086 0.00014 3.14060 D5 2.05157 0.00005 0.00595 0.00648 0.01243 2.06399 D6 -2.12596 0.00004 0.00656 0.00617 0.01273 -2.11323 D7 -0.08503 0.00005 0.00528 0.00676 0.01204 -0.07299 D8 -1.07386 0.00003 0.00565 0.00452 0.01016 -1.06370 D9 1.03180 0.00002 0.00626 0.00421 0.01047 1.04227 D10 3.07273 0.00003 0.00498 0.00480 0.00978 3.08251 D11 -3.14159 0.00000 0.00002 -0.00003 -0.00001 3.14158 D12 1.00325 0.00002 -0.00036 0.00030 -0.00006 1.00318 D13 -1.01917 -0.00003 0.00055 -0.00082 -0.00027 -1.01944 D14 1.01916 0.00003 -0.00051 0.00076 0.00025 1.01942 D15 -1.11919 0.00005 -0.00088 0.00109 0.00021 -1.11898 D16 3.14158 0.00000 0.00002 -0.00003 0.00000 3.14158 D17 -1.00325 -0.00002 0.00039 -0.00035 0.00004 -1.00321 D18 3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14158 D19 1.11917 -0.00005 0.00092 -0.00114 -0.00022 1.11895 D20 -2.05154 -0.00005 -0.00594 -0.00648 -0.01242 -2.06396 D21 1.07389 -0.00003 -0.00564 -0.00452 -0.01016 1.06374 D22 0.08507 -0.00006 -0.00527 -0.00678 -0.01205 0.07302 D23 -3.07268 -0.00003 -0.00497 -0.00481 -0.00978 -3.08246 D24 2.12599 -0.00004 -0.00655 -0.00618 -0.01273 2.11326 D25 -1.03176 -0.00002 -0.00625 -0.00421 -0.01047 -1.04223 D26 -0.01550 0.00003 0.00104 0.00115 0.00219 -0.01331 D27 3.13146 0.00003 0.00034 0.00236 0.00270 3.13416 D28 -3.14046 0.00000 0.00072 -0.00086 -0.00014 -3.14060 D29 0.00649 0.00001 0.00003 0.00034 0.00037 0.00686 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016747 0.001800 NO RMS Displacement 0.006336 0.001200 NO Predicted change in Energy=-2.582942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996651 0.225085 0.136218 2 6 0 -1.880579 -0.446148 -0.150245 3 6 0 -0.558912 0.177172 -0.505310 4 6 0 0.558918 -0.177140 0.505261 5 6 0 1.880600 0.446156 0.150206 6 6 0 2.996653 -0.225102 -0.136273 7 1 0 -3.922191 -0.283492 0.392774 8 1 0 -3.028805 1.312999 0.119780 9 1 0 -1.897641 -1.537482 -0.119431 10 1 0 -0.241603 -0.163975 -1.501543 11 1 0 -0.667774 1.268095 -0.566754 12 1 0 0.667768 -1.268064 0.566718 13 1 0 0.241610 0.164021 1.501490 14 1 0 1.897693 1.537490 0.119423 15 1 0 3.028776 -1.313017 -0.119864 16 1 0 3.922209 0.283454 -0.392811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333504 0.000000 3 C 2.521196 1.503796 0.000000 4 C 3.597229 2.540315 1.548010 0.000000 5 C 4.882278 3.877234 2.540329 1.503796 0.000000 6 C 6.016362 4.882258 3.597228 2.521193 1.333504 7 H 1.086783 2.118846 3.511469 4.483782 5.853512 8 H 1.088512 2.118002 2.789483 3.903956 4.985439 9 H 2.092803 1.091902 2.209330 2.876709 4.275819 10 H 3.228609 2.142865 1.099794 2.160618 2.757586 11 H 2.646830 2.140796 1.098062 2.177773 2.771971 12 H 3.980301 2.771941 2.177773 1.098062 2.140792 13 H 3.514830 2.757575 2.160614 1.099794 2.142861 14 H 5.067277 4.275849 2.876746 2.209332 1.091902 15 H 6.223915 4.985394 3.903939 2.789479 2.118003 16 H 6.939302 5.853504 4.483793 3.511468 2.118846 6 7 8 9 10 6 C 0.000000 7 H 6.939286 0.000000 8 H 6.223942 1.849715 0.000000 9 H 5.067221 2.435908 3.076035 0.000000 10 H 3.514826 4.141189 3.546637 2.557189 0.000000 11 H 3.980323 3.730864 2.459231 3.095793 1.762463 12 H 2.646822 4.697591 4.530595 2.669216 2.514691 13 H 3.228613 4.332061 3.731607 3.177875 3.059295 14 H 2.092803 6.104240 4.931611 4.890508 3.177909 15 H 1.088512 7.045471 6.606639 4.931528 3.731584 16 H 1.086783 7.903998 7.045518 6.104196 4.332069 11 12 13 14 15 11 H 0.000000 12 H 3.082294 0.000000 13 H 2.514675 1.762463 0.000000 14 H 2.669276 3.095791 2.557174 0.000000 15 H 4.530600 2.459222 3.546650 3.076036 0.000000 16 H 4.697629 3.730856 4.141190 2.435910 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 -2.997458 0.204687 0.150059 2 6 0 -1.878935 -0.442319 -0.179365 3 6 0 -0.559590 0.207694 -0.492761 4 6 0 0.559587 -0.207669 0.492760 5 6 0 1.878946 0.442319 0.179373 6 6 0 2.997450 -0.204711 -0.150068 7 1 0 -3.921105 -0.322945 0.372716 8 1 0 -3.033621 1.291230 0.204615 9 1 0 -1.891974 -1.533394 -0.219809 10 1 0 -0.241075 -0.066571 -1.509065 11 1 0 -0.672474 1.299893 -0.482933 12 1 0 0.672459 -1.299870 0.482945 13 1 0 0.241072 0.066610 1.509061 14 1 0 1.892017 1.533393 0.219848 15 1 0 3.033583 -1.291253 -0.204654 16 1 0 3.921115 0.322899 -0.372709 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2455684 1.3358211 1.3156237 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5176229172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Anti26-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006816 -0.000083 -0.000158 Ang= -0.78 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.611708808 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.000030991 0.000049962 -0.000067553 2 6 -0.000236689 -0.000135029 0.000050388 3 6 0.000193033 0.000191676 -0.000230475 4 6 -0.000192570 -0.000191503 0.000231429 5 6 0.000236204 0.000135082 -0.000050644 6 6 -0.000030272 -0.000049888 0.000067542 7 1 -0.000044735 0.000006972 0.000021407 8 1 -0.000025771 0.000005725 0.000022124 9 1 0.000084850 0.000016993 0.000002709 10 1 -0.000033532 -0.000013154 0.000055870 11 1 -0.000016176 -0.000051362 0.000060315 12 1 0.000015906 0.000051286 -0.000060584 13 1 0.000033653 0.000012704 -0.000055985 14 1 -0.000084924 -0.000016895 -0.000002944 15 1 0.000025554 -0.000005699 -0.000021959 16 1 0.000044475 -0.000006872 -0.000021640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236689 RMS 0.000098754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204336 RMS 0.000048282 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.27D-06 DEPred=-2.58D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.6561D-01 1.1878D-01 Trust test= 2.04D+00 RLast= 3.96D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00647 0.01703 0.01746 Eigenvalues --- 0.03144 0.03198 0.03198 0.03292 0.04026 Eigenvalues --- 0.04029 0.05343 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12913 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16207 0.21778 0.21943 Eigenvalues --- 0.22000 0.22073 0.27517 0.31456 0.32594 Eigenvalues --- 0.35123 0.35331 0.35425 0.35461 0.36368 Eigenvalues --- 0.36417 0.36648 0.36706 0.36806 0.37816 Eigenvalues --- 0.62903 0.68582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.48156352D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50213 -0.45678 -0.15730 0.11195 Iteration 1 RMS(Cart)= 0.00312010 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R2 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R3 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R4 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R5 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R6 2.92532 0.00009 0.00005 0.00009 0.00014 2.92546 R7 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R8 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R9 2.84176 0.00020 0.00065 0.00014 0.00078 2.84254 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R12 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R13 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 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 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A2 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A3 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A4 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A5 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A6 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01984 A7 1.96670 -0.00001 -0.00006 -0.00010 -0.00015 1.96655 A8 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A9 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A10 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A11 1.91295 0.00001 0.00016 -0.00003 0.00012 1.91307 A12 1.86094 0.00003 0.00032 0.00024 0.00056 1.86150 A13 1.96672 -0.00001 -0.00006 -0.00010 -0.00017 1.96655 A14 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A15 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A16 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A17 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A18 1.86094 0.00003 0.00032 0.00024 0.00056 1.86150 A19 2.18665 0.00000 0.00009 -0.00010 0.00000 2.18665 A20 2.02048 -0.00008 -0.00058 -0.00005 -0.00064 2.01985 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 -3.13415 0.00002 -0.00084 0.00100 0.00016 -3.13398 D2 -0.00686 0.00001 0.00005 0.00006 0.00011 -0.00675 D3 0.01332 -0.00001 -0.00094 0.00016 -0.00077 0.01254 D4 3.14060 -0.00002 -0.00005 -0.00078 -0.00083 3.13978 D5 2.06399 0.00001 0.00529 0.00048 0.00577 2.06977 D6 -2.11323 0.00000 0.00524 0.00036 0.00560 -2.10763 D7 -0.07299 0.00002 0.00534 0.00055 0.00589 -0.06710 D8 -1.06370 0.00002 0.00442 0.00140 0.00582 -1.05788 D9 1.04227 0.00001 0.00436 0.00127 0.00564 1.04791 D10 3.08251 0.00003 0.00447 0.00146 0.00593 3.08844 D11 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D12 1.00318 0.00002 0.00032 0.00001 0.00033 1.00351 D13 -1.01944 -0.00002 -0.00020 -0.00031 -0.00051 -1.01995 D14 1.01942 0.00002 0.00022 0.00031 0.00053 1.01995 D15 -1.11898 0.00004 0.00053 0.00031 0.00085 -1.11813 D16 3.14158 0.00000 0.00002 0.00000 0.00001 -3.14159 D17 -1.00321 -0.00002 -0.00029 0.00000 -0.00030 -1.00351 D18 3.14158 0.00000 0.00002 0.00000 0.00002 3.14159 D19 1.11895 -0.00004 -0.00050 -0.00031 -0.00082 1.11813 D20 -2.06396 -0.00001 -0.00529 -0.00050 -0.00578 -2.06975 D21 1.06374 -0.00002 -0.00442 -0.00142 -0.00584 1.05790 D22 0.07302 -0.00002 -0.00535 -0.00056 -0.00590 0.06712 D23 -3.08246 -0.00003 -0.00448 -0.00148 -0.00596 -3.08842 D24 2.11326 0.00000 -0.00524 -0.00036 -0.00561 2.10765 D25 -1.04223 -0.00001 -0.00438 -0.00129 -0.00566 -1.04789 D26 -0.01331 0.00001 0.00093 -0.00017 0.00076 -0.01255 D27 3.13416 -0.00002 0.00083 -0.00101 -0.00018 3.13398 D28 -3.14060 0.00002 0.00005 0.00078 0.00083 -3.13977 D29 0.00686 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008233 0.001800 NO RMS Displacement 0.003120 0.001200 NO Predicted change in Energy=-7.832653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998326 0.225310 0.134872 2 6 0 -1.881206 -0.445448 -0.148677 3 6 0 -0.559520 0.178577 -0.504188 4 6 0 0.559531 -0.178566 0.504147 5 6 0 1.881218 0.445456 0.148640 6 6 0 2.998331 -0.225306 -0.134927 7 1 0 -3.923599 -0.283582 0.392034 8 1 0 -3.031724 1.313145 0.116239 9 1 0 -1.896391 -1.536693 -0.115087 10 1 0 -0.244013 -0.160638 -1.501558 11 1 0 -0.668413 1.269563 -0.562693 12 1 0 0.668421 -1.269552 0.562651 13 1 0 0.244022 0.160648 1.501517 14 1 0 1.896412 1.536702 0.115067 15 1 0 3.031721 -1.313142 -0.116311 16 1 0 3.923607 0.283582 -0.392088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521578 1.504210 0.000000 4 C 3.599698 2.540591 1.548085 0.000000 5 C 4.884527 3.877878 2.540593 1.504209 0.000000 6 C 6.019613 4.884519 3.599692 2.521576 1.333519 7 H 1.086846 2.118948 3.511956 4.485761 5.855480 8 H 1.088507 2.118141 2.789976 3.908042 4.989082 9 H 2.093178 1.091868 2.209248 2.873937 4.274202 10 H 3.226934 2.142849 1.099709 2.160754 2.758100 11 H 2.646801 2.140919 1.097966 2.177859 2.772321 12 H 3.982793 2.772316 2.177858 1.097967 2.140919 13 H 3.519193 2.758095 2.160753 1.099709 2.142849 14 H 5.067406 4.274211 2.873949 2.209249 1.091868 15 H 6.228273 4.989067 3.908028 2.789974 2.118141 16 H 6.942207 5.855475 4.485758 3.511955 2.118949 6 7 8 9 10 6 C 0.000000 7 H 6.942205 0.000000 8 H 6.228281 1.849606 0.000000 9 H 5.067389 2.436603 3.076373 0.000000 10 H 3.519184 4.140068 3.544099 2.558551 0.000000 11 H 3.982791 3.730952 2.459287 3.095699 1.762685 12 H 2.646799 4.699777 4.534390 2.666262 2.514595 13 H 3.226938 4.335593 3.738685 3.174232 3.059390 14 H 2.093178 6.104317 4.933205 4.887135 3.174250 15 H 1.088507 7.049460 6.611870 4.933179 3.738663 16 H 1.086846 7.906654 7.049471 6.104303 4.335587 11 12 13 14 15 11 H 0.000000 12 H 3.082309 0.000000 13 H 2.514595 1.762685 0.000000 14 H 2.666280 3.095700 2.558547 0.000000 15 H 4.534380 2.459283 3.544106 3.076373 0.000000 16 H 4.699778 3.730950 4.140072 2.436603 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 0.203167 0.150320 2 6 0 -1.879456 -0.441045 -0.180565 3 6 0 -0.560298 0.212147 -0.490101 4 6 0 0.560300 -0.212144 0.490105 5 6 0 1.879459 0.441045 0.180573 6 6 0 2.999175 -0.203170 -0.150330 7 1 0 -3.922396 -0.326553 0.370095 8 1 0 -3.036881 1.289386 0.209946 9 1 0 -1.890321 -1.531933 -0.225525 10 1 0 -0.243595 -0.053228 -1.509235 11 1 0 -0.673512 1.304077 -0.470027 12 1 0 0.673512 -1.304074 0.470030 13 1 0 0.243595 0.053231 1.509238 14 1 0 1.890333 1.531933 0.225550 15 1 0 3.036868 -1.289388 -0.209974 16 1 0 3.922395 0.326546 -0.370105 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772948 1.3347681 1.3143443 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859041052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Anti26-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003340 -0.000035 -0.000081 Ang= -0.38 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.611710351 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 0.000014821 -0.000013635 0.000005833 2 6 -0.000021484 0.000006711 0.000027447 3 6 0.000015117 0.000015664 -0.000035309 4 6 -0.000015308 -0.000015591 0.000035616 5 6 0.000021717 -0.000006875 -0.000027844 6 6 -0.000014768 0.000013633 -0.000005867 7 1 -0.000009550 0.000007604 -0.000010224 8 1 -0.000002443 0.000005789 -0.000005294 9 1 0.000008482 -0.000001509 -0.000017298 10 1 0.000008572 0.000003835 0.000001951 11 1 -0.000000757 -0.000003536 0.000008815 12 1 0.000000806 0.000003606 -0.000008818 13 1 -0.000008549 -0.000003914 -0.000001937 14 1 -0.000008630 0.000001530 0.000017310 15 1 0.000002438 -0.000005765 0.000005329 16 1 0.000009537 -0.000007547 0.000010288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035616 RMS 0.000013430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015736 RMS 0.000006556 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.54D-06 DEPred=-7.83D-07 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.6561D-01 6.0796D-02 Trust test= 1.97D+00 RLast= 2.03D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00647 0.01704 0.01761 Eigenvalues --- 0.03144 0.03198 0.03198 0.03334 0.04028 Eigenvalues --- 0.04032 0.04857 0.05392 0.09214 0.09336 Eigenvalues --- 0.12842 0.12935 0.14588 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16092 0.21610 0.21944 Eigenvalues --- 0.22000 0.22054 0.27255 0.30140 0.31456 Eigenvalues --- 0.35067 0.35331 0.35424 0.35425 0.36368 Eigenvalues --- 0.36422 0.36648 0.36708 0.36806 0.37868 Eigenvalues --- 0.62903 0.68100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.96820903D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89966 0.20362 -0.13808 0.03056 0.00424 Iteration 1 RMS(Cart)= 0.00008915 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 (Linear) (Quad) (Total) R1 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R4 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R5 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R6 2.92546 0.00000 0.00003 0.00000 0.00003 2.92549 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R8 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R9 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R11 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R12 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 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 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A4 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A5 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A6 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A8 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A9 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A10 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A12 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A13 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A15 1.88828 0.00000 0.00001 -0.00002 -0.00001 1.88827 A16 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A17 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A18 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A19 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A20 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 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 -0.00005 2.03288 D1 -3.13398 -0.00001 -0.00017 -0.00005 -0.00021 -3.13420 D2 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D3 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D4 3.13978 0.00001 0.00016 0.00010 0.00026 3.14003 D5 2.06977 0.00000 -0.00012 0.00004 -0.00009 2.06968 D6 -2.10763 0.00000 -0.00018 0.00006 -0.00012 -2.10775 D7 -0.06710 0.00001 -0.00006 0.00008 0.00002 -0.06708 D8 -1.05788 0.00000 -0.00028 -0.00001 -0.00030 -1.05818 D9 1.04791 -0.00001 -0.00034 0.00001 -0.00033 1.04758 D10 3.08844 0.00000 -0.00022 0.00003 -0.00019 3.08825 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.00351 0.00001 0.00006 0.00005 0.00011 1.00362 D13 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D14 1.01995 0.00000 0.00005 -0.00007 -0.00003 1.01992 D15 -1.11813 0.00000 0.00011 -0.00002 0.00009 -1.11805 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.00351 -0.00001 -0.00006 -0.00005 -0.00011 -1.00362 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.11813 0.00000 -0.00011 0.00003 -0.00008 1.11805 D20 -2.06975 0.00000 0.00013 -0.00004 0.00008 -2.06966 D21 1.05790 0.00000 0.00029 0.00001 0.00029 1.05819 D22 0.06712 -0.00001 0.00006 -0.00008 -0.00003 0.06710 D23 -3.08842 0.00000 0.00022 -0.00003 0.00018 -3.08824 D24 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D25 -1.04789 0.00001 0.00034 -0.00002 0.00032 -1.04757 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 0.000268 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.656381D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5481 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,11) 1.098 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R10 R(4,12) 1.098 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0997 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.869 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6515 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4789 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2859 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.981 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.7285 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6748 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.7838 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7347 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.1906 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.6109 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6561 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.675 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.6108 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.1905 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7347 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7838 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6561 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2858 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7286 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.6515 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8691 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.5641 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -0.3869 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.7188 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 179.8959 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 118.5888 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -120.7585 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -3.8446 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -60.6121 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) 60.0406 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 176.9544 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 57.4969 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -58.4387 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.4388 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -64.0643 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -179.9999 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -57.4969 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -180.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 64.0643 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -118.5877 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 60.6131 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 3.8458 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -176.9534 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 120.7596 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -60.0396 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -0.7189 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 179.5639 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -179.8958 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 0.3869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998326 0.225310 0.134872 2 6 0 -1.881206 -0.445448 -0.148677 3 6 0 -0.559520 0.178577 -0.504188 4 6 0 0.559531 -0.178566 0.504147 5 6 0 1.881218 0.445456 0.148640 6 6 0 2.998331 -0.225306 -0.134927 7 1 0 -3.923599 -0.283582 0.392034 8 1 0 -3.031724 1.313145 0.116239 9 1 0 -1.896391 -1.536693 -0.115087 10 1 0 -0.244013 -0.160638 -1.501558 11 1 0 -0.668413 1.269563 -0.562693 12 1 0 0.668421 -1.269552 0.562651 13 1 0 0.244022 0.160648 1.501517 14 1 0 1.896412 1.536702 0.115067 15 1 0 3.031721 -1.313142 -0.116311 16 1 0 3.923607 0.283582 -0.392088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521578 1.504210 0.000000 4 C 3.599698 2.540591 1.548085 0.000000 5 C 4.884527 3.877878 2.540593 1.504209 0.000000 6 C 6.019613 4.884519 3.599692 2.521576 1.333519 7 H 1.086846 2.118948 3.511956 4.485761 5.855480 8 H 1.088507 2.118141 2.789976 3.908042 4.989082 9 H 2.093178 1.091868 2.209248 2.873937 4.274202 10 H 3.226934 2.142849 1.099709 2.160754 2.758100 11 H 2.646801 2.140919 1.097966 2.177859 2.772321 12 H 3.982793 2.772316 2.177858 1.097967 2.140919 13 H 3.519193 2.758095 2.160753 1.099709 2.142849 14 H 5.067406 4.274211 2.873949 2.209249 1.091868 15 H 6.228273 4.989067 3.908028 2.789974 2.118141 16 H 6.942207 5.855475 4.485758 3.511955 2.118949 6 7 8 9 10 6 C 0.000000 7 H 6.942205 0.000000 8 H 6.228281 1.849606 0.000000 9 H 5.067389 2.436603 3.076373 0.000000 10 H 3.519184 4.140068 3.544099 2.558551 0.000000 11 H 3.982791 3.730952 2.459287 3.095699 1.762685 12 H 2.646799 4.699777 4.534390 2.666262 2.514595 13 H 3.226938 4.335593 3.738685 3.174232 3.059390 14 H 2.093178 6.104317 4.933205 4.887135 3.174250 15 H 1.088507 7.049460 6.611870 4.933179 3.738663 16 H 1.086846 7.906654 7.049471 6.104303 4.335587 11 12 13 14 15 11 H 0.000000 12 H 3.082309 0.000000 13 H 2.514595 1.762685 0.000000 14 H 2.666280 3.095700 2.558547 0.000000 15 H 4.534380 2.459283 3.544106 3.076373 0.000000 16 H 4.699778 3.730950 4.140072 2.436603 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 0.203167 0.150320 2 6 0 -1.879456 -0.441045 -0.180565 3 6 0 -0.560298 0.212147 -0.490101 4 6 0 0.560300 -0.212144 0.490105 5 6 0 1.879459 0.441045 0.180573 6 6 0 2.999175 -0.203170 -0.150330 7 1 0 -3.922396 -0.326553 0.370095 8 1 0 -3.036881 1.289386 0.209946 9 1 0 -1.890321 -1.531933 -0.225525 10 1 0 -0.243595 -0.053228 -1.509235 11 1 0 -0.673512 1.304077 -0.470027 12 1 0 0.673512 -1.304074 0.470030 13 1 0 0.243595 0.053231 1.509238 14 1 0 1.890333 1.531933 0.225550 15 1 0 3.036868 -1.289388 -0.209974 16 1 0 3.922395 0.326546 -0.370105 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772948 1.3347681 1.3143443 ********************************************************************** 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 0.684987 -0.032343 -0.001595 -0.000045 -0.000001 2 C 0.684987 4.770391 0.388361 -0.041030 0.003959 -0.000045 3 C -0.032343 0.388361 5.054533 0.351928 -0.041030 -0.001595 4 C -0.001595 -0.041030 0.351928 5.054533 0.388361 -0.032343 5 C -0.000045 0.003959 -0.041030 0.388361 4.770391 0.684987 6 C -0.000001 -0.000045 -0.001595 -0.032343 0.684987 5.007050 7 H 0.365379 -0.024702 0.004904 -0.000103 0.000002 0.000000 8 H 0.368717 -0.035268 -0.012412 0.000191 -0.000008 0.000000 9 H -0.047489 0.367101 -0.056900 -0.002107 0.000030 0.000000 10 H 0.000816 -0.032391 0.363104 -0.044004 0.000502 0.001651 11 H -0.006775 -0.037947 0.367802 -0.038447 -0.002065 0.000082 12 H 0.000082 -0.002065 -0.038447 0.367802 -0.037947 -0.006775 13 H 0.001651 0.000502 -0.044004 0.363104 -0.032391 0.000816 14 H 0.000000 0.000030 -0.002107 -0.056899 0.367101 -0.047489 15 H 0.000000 -0.000008 0.000191 -0.012413 -0.035268 0.368717 16 H 0.000000 0.000002 -0.000103 0.004904 -0.024702 0.365379 7 8 9 10 11 12 1 C 0.365379 0.368717 -0.047489 0.000816 -0.006775 0.000082 2 C -0.024702 -0.035268 0.367101 -0.032391 -0.037947 -0.002065 3 C 0.004904 -0.012412 -0.056900 0.363104 0.367802 -0.038447 4 C -0.000103 0.000191 -0.002107 -0.044004 -0.038447 0.367802 5 C 0.000002 -0.000008 0.000030 0.000502 -0.002065 -0.037947 6 C 0.000000 0.000000 0.000000 0.001651 0.000082 -0.006775 7 H 0.568439 -0.043773 -0.008201 -0.000207 0.000054 0.000005 8 H -0.043773 0.574892 0.006120 0.000154 0.007093 0.000020 9 H -0.008201 0.006120 0.610144 -0.001951 0.005400 0.004042 10 H -0.000207 0.000154 -0.001951 0.596270 -0.035495 -0.004591 11 H 0.000054 0.007093 0.005400 -0.035495 0.597702 0.005350 12 H 0.000005 0.000020 0.004042 -0.004591 0.005350 0.597702 13 H -0.000051 0.000066 -0.000168 0.006301 -0.004591 -0.035495 14 H 0.000000 0.000000 0.000006 -0.000168 0.004042 0.005400 15 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.007093 16 H 0.000000 0.000000 0.000000 -0.000051 0.000005 0.000054 13 14 15 16 1 C 0.001651 0.000000 0.000000 0.000000 2 C 0.000502 0.000030 -0.000008 0.000002 3 C -0.044004 -0.002107 0.000191 -0.000103 4 C 0.363104 -0.056899 -0.012413 0.004904 5 C -0.032391 0.367101 -0.035268 -0.024702 6 C 0.000816 -0.047489 0.368717 0.365379 7 H -0.000051 0.000000 0.000000 0.000000 8 H 0.000066 0.000000 0.000000 0.000000 9 H -0.000168 0.000006 0.000000 0.000000 10 H 0.006301 -0.000168 0.000066 -0.000051 11 H -0.004591 0.004042 0.000020 0.000005 12 H -0.035495 0.005400 0.007093 0.000054 13 H 0.596271 -0.001951 0.000154 -0.000207 14 H -0.001951 0.610143 0.006120 -0.008201 15 H 0.000154 0.006120 0.574892 -0.043773 16 H -0.000207 -0.008201 -0.043773 0.568439 Mulliken charges: 1 1 C -0.340435 2 C -0.041878 3 C -0.301883 4 C -0.301883 5 C -0.041879 6 C -0.340435 7 H 0.138254 8 H 0.134209 9 H 0.123972 10 H 0.149994 11 H 0.137768 12 H 0.137768 13 H 0.149994 14 H 0.123972 15 H 0.134209 16 H 0.138254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 2 C 0.082093 3 C -0.014121 4 C -0.014121 5 C 0.082093 6 C -0.067972 Electronic spatial extent (au): = 926.2725 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= -1.1433 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= -1.1433 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= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5352 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= 8.2918 XXXZ= -27.3128 YYYX= -1.1987 YYYZ= 0.9522 ZZZX= 0.3391 ZZZY= 0.9001 XXYY= -187.1081 XXZZ= -215.9069 YYZZ= -33.4083 XXYZ= 0.2015 YYXZ= -0.4446 ZZXY= 0.0973 N-N= 2.114859041052D+02 E-N=-9.649383856136D+02 KE= 2.322230926201D+02 1\1\GINC-DYN1210-120\FOpt\RB3LYP\6-31G(d)\C6H10\LX1311\26-Nov-2013\0\\ # opt b3lyp/6-31g(d) geom=connectivity\\gg\\0,1\C,-2.9983258175,0.2253 098745,0.134872371\C,-1.8812057473,-0.4454476667,-0.1486773045\C,-0.55 95201797,0.1785768365,-0.5041880449\C,0.5595308263,-0.1785662534,0.504 1470146\C,1.8812181355,0.4454560559,0.1486404232\C,2.9983309943,-0.225 3060567,-0.134927303\H,-3.9235993905,-0.2835821083,0.3920342105\H,-3.0 317244624,1.3131452166,0.1162386581\H,-1.8963909865,-1.5366933049,-0.1 150866536\H,-0.2440130718,-0.1606383603,-1.5015583219\H,-0.668412608,1 .2695626006,-0.5626927284\H,0.6684214357,-1.2695523553,0.5626507655\H, 0.2440223877,0.1606484513,1.5015170694\H,1.8964122935,1.5367019938,0.1 150665623\H,3.0317205251,-1.3131420411,-0.1163114993\H,3.9236071855,0. 2835817174,-0.392088089\\Version=EM64M-G09RevD.01\State=1-A\HF=-234.61 17104\RMSD=7.993e-09\RMSF=1.343e-05\Dipole=0.0000004,0.0000007,-0.0000 005\Quadrupole=-0.1052998,1.8403663,-1.7350665,0.0627985,-0.8556466,0. 0734581\PG=C01 [X(C6H10)]\\@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 4 minutes 18.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 15:45:45 2013.