Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003417/Gau-25054.inp" -scrdir="/home/scan-user-1/run/10003417/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25055. 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: ES64L-G09RevD.01 24-Apr-2013 19-Oct-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.618615.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.77879 2.3165 -1.75698 H -3.64883 1.95901 -1.24695 H -2.42258 1.80777 -2.62831 C -2.128 3.41361 -1.29938 H -1.25796 3.7711 -1.80941 C -2.64067 4.1458 -0.04533 H -3.70223 4.03175 0.02528 H -2.3975 5.18548 -0.11495 C -1.97548 3.5458 1.20732 H -0.91393 3.65985 1.13671 H -2.33169 4.05453 2.07864 C -2.32547 2.04944 1.30752 H -1.63897 1.36901 1.76645 C -3.50293 1.59446 0.81443 H -3.7461 0.55479 0.88405 H -4.18943 2.2749 0.3555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 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 -2.778788 2.316504 -1.756981 2 1 0 -3.648831 1.959014 -1.246955 3 1 0 -2.422578 1.807772 -2.628305 4 6 0 -2.127998 3.413610 -1.299382 5 1 0 -1.257955 3.771100 -1.809408 6 6 0 -2.640674 4.145804 -0.045327 7 1 0 -3.702233 4.031751 0.025275 8 1 0 -2.397504 5.185478 -0.114947 9 6 0 -1.975484 3.545797 1.207316 10 1 0 -0.913925 3.659850 1.136713 11 1 0 -2.331694 4.054529 2.078640 12 6 0 -2.325468 2.049444 1.307517 13 1 0 -1.638970 1.369005 1.766454 14 6 0 -3.502933 1.594459 0.814432 15 1 0 -3.746103 0.554786 0.884052 16 1 0 -4.189431 2.274899 0.355496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 3.695370 4.006797 4.458878 2.732978 2.968226 11 H 4.234691 4.145553 5.216465 3.444314 4.043534 12 C 3.109335 2.878332 3.944431 2.948875 3.717379 13 H 3.822503 3.669916 4.485584 3.717379 4.324584 14 C 2.767291 2.098452 3.614569 3.109335 4.081939 15 H 3.318796 2.553921 3.957064 3.944430 4.877529 16 H 2.540512 1.720430 3.499006 2.878331 3.939413 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.463607 3.791962 4.322095 2.272510 2.483995 14 C 2.827019 2.569607 3.870547 2.509019 3.327561 15 H 3.870547 3.581719 4.925447 3.490808 4.210284 16 H 2.461624 1.852819 3.450187 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587108 1.007573 -0.137710 2 1 0 0.962163 1.542845 0.546269 3 1 0 2.313801 1.532746 -0.721671 4 6 0 1.458241 -0.335526 -0.264386 5 1 0 2.083187 -0.870797 -0.948365 6 6 0 0.412348 -1.091383 0.576082 7 1 0 0.265230 -0.581413 1.505161 8 1 0 0.758507 -2.085870 0.766002 9 6 0 -0.920016 -1.149897 -0.193972 10 1 0 -0.772898 -1.659866 -1.123051 11 1 0 -1.646708 -1.675070 0.389990 12 6 0 -1.418226 0.281421 -0.467315 13 1 0 -2.004228 0.486651 -1.338740 14 6 0 -1.114454 1.281048 0.395839 15 1 0 -1.460612 2.275535 0.205919 16 1 0 -0.528451 1.075818 1.267264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7539341 3.4227427 2.3508627 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5941113545 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= 140 RedAO= T EigKep= 3.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=50194181. 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) = -234.593489788 A.U. after 13 cycles NFock= 13 Conv=0.55D-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) (A) (A) (A) (A) (A) (A) (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 -- -10.18248 -10.18143 -10.17962 -10.17825 -10.16951 Alpha occ. eigenvalues -- -10.16363 -0.81163 -0.74672 -0.70993 -0.63106 Alpha occ. eigenvalues -- -0.56953 -0.52615 -0.48472 -0.45675 -0.43230 Alpha occ. eigenvalues -- -0.41285 -0.39484 -0.37096 -0.34756 -0.33988 Alpha occ. eigenvalues -- -0.32143 -0.25481 -0.22528 Alpha virt. eigenvalues -- 0.01043 0.03202 0.11303 0.11762 0.13848 Alpha virt. eigenvalues -- 0.15436 0.17909 0.18648 0.19066 0.19581 Alpha virt. eigenvalues -- 0.20038 0.22706 0.25573 0.28652 0.31924 Alpha virt. eigenvalues -- 0.36103 0.37397 0.49994 0.50657 0.52737 Alpha virt. eigenvalues -- 0.55510 0.55979 0.58386 0.60159 0.62559 Alpha virt. eigenvalues -- 0.64287 0.64572 0.67009 0.71003 0.72305 Alpha virt. eigenvalues -- 0.75245 0.79260 0.80046 0.83808 0.85920 Alpha virt. eigenvalues -- 0.86564 0.86996 0.88629 0.92040 0.93127 Alpha virt. eigenvalues -- 0.94062 0.96165 0.98220 1.03093 1.06633 Alpha virt. eigenvalues -- 1.10696 1.14668 1.23795 1.26335 1.33682 Alpha virt. eigenvalues -- 1.38547 1.40297 1.45422 1.48296 1.53285 Alpha virt. eigenvalues -- 1.59287 1.63463 1.68559 1.75569 1.79955 Alpha virt. eigenvalues -- 1.83003 1.85668 1.90535 1.92485 1.95047 Alpha virt. eigenvalues -- 1.98130 1.98691 2.01187 2.05341 2.06240 Alpha virt. eigenvalues -- 2.12399 2.15581 2.17073 2.21038 2.22682 Alpha virt. eigenvalues -- 2.26087 2.29852 2.30699 2.37679 2.39376 Alpha virt. eigenvalues -- 2.43589 2.44530 2.46523 2.49384 2.49932 Alpha virt. eigenvalues -- 2.53522 2.56654 2.59657 2.63043 2.66389 Alpha virt. eigenvalues -- 2.67811 2.70197 2.73992 2.78694 2.80300 Alpha virt. eigenvalues -- 2.84710 2.87462 2.92365 2.94908 3.03178 Alpha virt. eigenvalues -- 3.03428 3.29988 3.32589 3.35187 3.38096 Alpha virt. eigenvalues -- 3.46855 3.50869 3.51663 3.56099 3.67966 Alpha virt. eigenvalues -- 3.69473 4.17083 4.32160 4.39578 4.51492 Alpha virt. eigenvalues -- 4.60976 4.70920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893608 0.392131 0.375898 0.673637 -0.045829 -0.039564 2 H 0.392131 0.625070 -0.044413 -0.039112 0.006491 -0.015844 3 H 0.375898 -0.044413 0.613671 -0.029703 -0.009282 0.005474 4 C 0.673637 -0.039112 -0.029703 4.805322 0.383014 0.391951 5 H -0.045829 0.006491 -0.009282 0.383014 0.631917 -0.049802 6 C -0.039564 -0.015844 0.005474 0.391951 -0.049802 4.930017 7 H -0.008814 0.003179 0.000044 -0.039054 0.004737 0.390077 8 H 0.004060 0.000157 -0.000206 -0.029449 -0.004861 0.375013 9 C -0.007959 0.001927 -0.000179 -0.053853 0.001743 0.356913 10 H 0.000369 0.000015 -0.000006 -0.002749 0.002014 -0.037955 11 H 0.000148 -0.000110 0.000009 0.004922 -0.000189 -0.029865 12 C -0.003668 -0.005612 0.000564 -0.014340 -0.000730 -0.042998 13 H -0.000626 0.000009 0.000024 0.000243 -0.000028 0.003812 14 C -0.015664 -0.005719 0.001255 -0.009502 0.000003 -0.006295 15 H -0.000251 0.002276 -0.000129 0.000510 0.000010 -0.000094 16 H -0.011230 -0.007001 0.000507 -0.003101 -0.000150 0.005978 7 8 9 10 11 12 1 C -0.008814 0.004060 -0.007959 0.000369 0.000148 -0.003668 2 H 0.003179 0.000157 0.001927 0.000015 -0.000110 -0.005612 3 H 0.000044 -0.000206 -0.000179 -0.000006 0.000009 0.000564 4 C -0.039054 -0.029449 -0.053853 -0.002749 0.004922 -0.014340 5 H 0.004737 -0.004861 0.001743 0.002014 -0.000189 -0.000730 6 C 0.390077 0.375013 0.356913 -0.037955 -0.029865 -0.042998 7 H 0.623535 -0.035171 -0.035751 0.006451 -0.005032 -0.011606 8 H -0.035171 0.628307 -0.034035 -0.003747 -0.002495 0.005511 9 C -0.035751 -0.034035 4.943995 0.376491 0.374910 0.380790 10 H 0.006451 -0.003747 0.376491 0.629190 -0.036413 -0.034746 11 H -0.005032 -0.002495 0.374910 -0.036413 0.614255 -0.032888 12 C -0.011606 0.005511 0.380790 -0.034746 -0.032888 4.810359 13 H -0.000127 -0.000153 -0.046043 -0.004898 0.002591 0.381862 14 C -0.003229 0.000768 -0.051995 0.004037 -0.004109 0.672557 15 H 0.000199 -0.000012 0.005919 -0.000167 -0.000182 -0.028141 16 H -0.000388 -0.000315 -0.015460 0.000225 0.000530 -0.040250 13 14 15 16 1 C -0.000626 -0.015664 -0.000251 -0.011230 2 H 0.000009 -0.005719 0.002276 -0.007001 3 H 0.000024 0.001255 -0.000129 0.000507 4 C 0.000243 -0.009502 0.000510 -0.003101 5 H -0.000028 0.000003 0.000010 -0.000150 6 C 0.003812 -0.006295 -0.000094 0.005978 7 H -0.000127 -0.003229 0.000199 -0.000388 8 H -0.000153 0.000768 -0.000012 -0.000315 9 C -0.046043 -0.051995 0.005919 -0.015460 10 H -0.004898 0.004037 -0.000167 0.000225 11 H 0.002591 -0.004109 -0.000182 0.000530 12 C 0.381862 0.672557 -0.028141 -0.040250 13 H 0.625903 -0.044511 -0.008147 0.006317 14 C -0.044511 4.927674 0.378977 0.390331 15 H -0.008147 0.378977 0.601664 -0.044991 16 H 0.006317 0.390331 -0.044991 0.622236 Mulliken charges: 1 1 C -0.206246 2 H 0.086559 3 H 0.086474 4 C -0.038737 5 H 0.080942 6 C -0.236816 7 H 0.110950 8 H 0.096627 9 C -0.197412 10 H 0.101890 11 H 0.113918 12 C -0.036664 13 H 0.083773 14 C -0.234577 15 H 0.092558 16 H 0.096762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033214 4 C 0.042206 6 C -0.029240 9 C 0.018395 12 C 0.047110 14 C -0.045258 Electronic spatial extent (au): = 596.3556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2313 Y= -0.4144 Z= -0.1013 Tot= 0.4852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6165 YY= -36.1519 ZZ= -37.5764 XY= -0.2037 XZ= -0.0891 YZ= 0.4694 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8349 YY= 1.6297 ZZ= 0.2052 XY= -0.2037 XZ= -0.0891 YZ= 0.4694 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4440 YYY= 0.7977 ZZZ= -0.0035 XYY= -0.3053 XXY= -0.8447 XXZ= -6.7644 XZZ= -0.8550 YZZ= -0.7226 YYZ= 0.1572 XYZ= 0.9508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.1888 YYYY= -293.8747 ZZZZ= -105.3099 XXXY= 2.3438 XXXZ= -4.4423 YYYX= -5.0698 YYYZ= -0.3901 ZZZX= 2.0327 ZZZY= 1.4861 XXYY= -112.6121 XXZZ= -83.4816 YYZZ= -68.0370 XXYZ= -4.5179 YYXZ= -1.3197 ZZXY= 0.1736 N-N= 2.285941113545D+02 E-N=-9.995378452347D+02 KE= 2.324767159505D+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 0.022317306 0.032814791 -0.003698790 2 1 -0.003581955 -0.004429027 -0.010611411 3 1 0.001947734 -0.008287794 -0.009342077 4 6 -0.039298270 -0.014980901 0.005390458 5 1 0.011474027 0.005386356 -0.002924315 6 6 0.029384324 -0.017602824 -0.016316951 7 1 -0.014367836 0.004869337 0.000162284 8 1 0.000649604 0.017760582 0.000037031 9 6 -0.014095475 -0.029521580 -0.013901961 10 1 0.017754495 0.003549262 0.001810482 11 1 -0.002068242 0.009780882 0.016536123 12 6 -0.035424107 0.015995448 -0.008654147 13 1 0.009220944 -0.006433748 0.004955236 14 6 0.033233178 0.003225310 0.033426027 15 1 -0.006680319 -0.010010272 -0.000801333 16 1 -0.010465407 -0.002115824 0.003933343 ------------------------------------------------------------------- Cartesian Forces: Max 0.039298270 RMS 0.015849307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093691091 RMS 0.022400404 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.18655551D-01 EMin= 2.36824014D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.32288241 RMS(Int)= 0.01521658 Iteration 2 RMS(Cart)= 0.03181651 RMS(Int)= 0.00111412 Iteration 3 RMS(Cart)= 0.00053756 RMS(Int)= 0.00109129 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00109129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00067 0.00000 -0.00080 -0.00080 2.02121 R2 2.02201 0.01220 0.00000 0.01458 0.01458 2.03659 R3 2.56096 -0.01822 0.00000 -0.01625 -0.01625 2.54470 R4 2.02201 0.01252 0.00000 0.01497 0.01497 2.03698 R5 2.91018 0.00988 0.00000 0.01437 0.01437 2.92454 R6 2.02201 0.01375 0.00000 0.01643 0.01643 2.03844 R7 2.02201 0.01740 0.00000 0.02081 0.02081 2.04281 R8 2.91018 0.03271 0.00000 0.04754 0.04754 2.95772 R9 2.02201 0.01787 0.00000 0.02137 0.02137 2.04338 R10 2.02201 0.01880 0.00000 0.02248 0.02248 2.04449 R11 2.91018 0.00379 0.00000 0.00551 0.00551 2.91569 R12 2.02201 0.01213 0.00000 0.01451 0.01451 2.03651 R13 2.56096 -0.02429 0.00000 -0.02167 -0.02167 2.53929 R14 2.02201 0.01119 0.00000 0.01338 0.01338 2.03539 R15 2.02201 0.00368 0.00000 0.00440 0.00440 2.02641 A1 2.09440 -0.00938 0.00000 -0.01976 -0.01980 2.07459 A2 2.09440 0.01215 0.00000 0.02560 0.02555 2.11995 A3 2.09440 -0.00277 0.00000 -0.00584 -0.00588 2.08851 A4 2.09440 -0.02827 0.00000 -0.04785 -0.04793 2.04647 A5 2.09440 0.06265 0.00000 0.10860 0.10853 2.20293 A6 2.09440 -0.03439 0.00000 -0.06075 -0.06082 2.03358 A7 1.91063 -0.00277 0.00000 0.01984 0.01617 1.92680 A8 1.91063 -0.02627 0.00000 -0.06492 -0.06298 1.84766 A9 1.91063 0.05110 0.00000 0.09288 0.09141 2.00205 A10 1.91063 0.00379 0.00000 -0.00746 -0.00744 1.90320 A11 1.91063 -0.00306 0.00000 0.01572 0.01219 1.92282 A12 1.91063 -0.02280 0.00000 -0.05607 -0.05419 1.85644 A13 1.91063 -0.03557 0.00000 -0.06431 -0.06572 1.84491 A14 1.91063 -0.01275 0.00000 -0.01177 -0.01080 1.89984 A15 1.91063 0.09369 0.00000 0.16886 0.16889 2.07953 A16 1.91063 0.00999 0.00000 -0.00374 -0.00616 1.90447 A17 1.91063 -0.01554 0.00000 -0.01354 -0.01311 1.89752 A18 1.91063 -0.03982 0.00000 -0.07550 -0.07701 1.83362 A19 2.09440 -0.02378 0.00000 -0.04192 -0.04223 2.05217 A20 2.09440 0.04386 0.00000 0.07603 0.07571 2.17011 A21 2.09440 -0.02008 0.00000 -0.03411 -0.03443 2.05997 A22 2.09440 0.00093 0.00000 0.00195 0.00183 2.09623 A23 2.09440 0.00716 0.00000 0.01508 0.01496 2.10936 A24 2.09440 -0.00809 0.00000 -0.01704 -0.01716 2.07724 D1 -3.14159 0.00744 0.00000 0.03119 0.03123 -3.11036 D2 0.00000 0.00234 0.00000 0.00830 0.00825 0.00825 D3 0.00000 0.00305 0.00000 0.01346 0.01351 0.01351 D4 3.14159 -0.00205 0.00000 -0.00943 -0.00947 3.13212 D5 -0.52360 -0.00335 0.00000 0.00420 0.00340 -0.52020 D6 -2.61799 0.00979 0.00000 0.04093 0.04044 -2.57756 D7 1.57080 0.02250 0.00000 0.09248 0.09368 1.66448 D8 2.61799 -0.00845 0.00000 -0.01870 -0.01943 2.59856 D9 0.52360 0.00469 0.00000 0.01804 0.01761 0.54120 D10 -1.57080 0.01740 0.00000 0.06958 0.07085 -1.49995 D11 1.04720 -0.01153 0.00000 -0.06106 -0.06297 0.98423 D12 3.14159 -0.02889 0.00000 -0.11224 -0.11361 3.02798 D13 -1.04720 -0.02809 0.00000 -0.10850 -0.10809 -1.15529 D14 3.14159 0.01450 0.00000 0.02974 0.02939 -3.11220 D15 -1.04720 -0.00286 0.00000 -0.02143 -0.02125 -1.06845 D16 1.04720 -0.00205 0.00000 -0.01770 -0.01573 1.03147 D17 -1.04720 0.00331 0.00000 -0.00410 -0.00470 -1.05190 D18 1.04720 -0.01405 0.00000 -0.05528 -0.05535 0.99185 D19 3.14159 -0.01325 0.00000 -0.05154 -0.04982 3.09177 D20 2.61799 -0.01035 0.00000 -0.03978 -0.03766 2.58034 D21 -0.52360 -0.02098 0.00000 -0.08749 -0.08528 -0.60888 D22 0.52360 -0.01464 0.00000 -0.05613 -0.05652 0.46708 D23 -2.61799 -0.02527 0.00000 -0.10384 -0.10415 -2.72214 D24 -1.57080 0.00703 0.00000 0.00298 0.00112 -1.56968 D25 1.57080 -0.00360 0.00000 -0.04473 -0.04651 1.52429 D26 3.14159 0.00582 0.00000 0.02589 0.02595 -3.11565 D27 0.00000 -0.00141 0.00000 -0.00329 -0.00323 -0.00323 D28 0.00000 -0.00481 0.00000 -0.02182 -0.02188 -0.02188 D29 3.14159 -0.01204 0.00000 -0.05100 -0.05106 3.09054 Item Value Threshold Converged? Maximum Force 0.093691 0.000450 NO RMS Force 0.022400 0.000300 NO Maximum Displacement 1.262708 0.001800 NO RMS Displacement 0.337600 0.001200 NO Predicted change in Energy=-5.932287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722118 2.512868 -2.160813 2 1 0 -3.657596 2.099501 -1.847754 3 1 0 -2.275922 2.156950 -3.074983 4 6 0 -2.106394 3.476573 -1.449836 5 1 0 -1.181084 3.865250 -1.843093 6 6 0 -2.614160 4.104868 -0.129802 7 1 0 -3.692272 4.090968 -0.097122 8 1 0 -2.274803 5.131166 -0.141330 9 6 0 -2.026493 3.460615 1.169933 10 1 0 -0.952174 3.539158 1.075600 11 1 0 -2.350442 4.039721 2.024449 12 6 0 -2.387906 2.000785 1.514711 13 1 0 -1.647654 1.412194 2.031407 14 6 0 -3.579704 1.434648 1.260304 15 1 0 -3.766738 0.414897 1.552249 16 1 0 -4.365108 1.993643 0.790669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069579 0.000000 3 H 1.077717 1.848895 0.000000 4 C 1.346600 2.112082 2.100296 0.000000 5 H 2.074770 3.041546 2.373713 1.077924 0.000000 6 C 2.582852 2.839298 3.547235 1.547602 2.246439 7 H 2.773161 2.651765 3.822843 2.173092 3.066828 8 H 3.336748 3.743661 4.177593 2.116183 2.386370 9 C 3.532136 3.690469 4.447591 2.621036 3.155435 10 H 3.828883 4.235318 4.570574 2.777404 2.945760 11 H 4.470552 4.524053 5.436412 3.528080 4.044220 12 C 3.726044 3.595558 4.593715 3.323513 4.025854 13 H 4.465497 4.422686 5.198519 4.073224 4.609438 14 C 3.688097 3.179328 4.584352 3.699319 4.614356 15 H 4.390847 3.796027 5.164160 4.598164 5.488067 16 H 3.417640 2.733689 4.397116 3.510090 4.536257 6 7 8 9 10 6 C 0.000000 7 H 1.078697 0.000000 8 H 1.081011 1.758746 0.000000 9 C 1.565160 2.185770 2.138179 0.000000 10 H 2.129606 3.031156 2.400991 1.081309 0.000000 11 H 2.171310 2.510815 2.426432 1.081898 1.762393 12 C 2.680071 2.944188 3.543241 1.542918 2.149589 13 H 3.585450 3.985841 4.352569 2.254260 2.433358 14 C 3.161447 2.985182 4.163123 2.554442 3.371497 15 H 4.215877 4.029821 5.228506 3.528600 4.232017 16 H 2.893157 2.374795 3.883562 2.786569 3.757382 11 12 13 14 15 11 H 0.000000 12 C 2.102022 0.000000 13 H 2.719900 1.077676 0.000000 14 C 2.980169 1.343733 2.080366 0.000000 15 H 3.920231 2.101815 2.390546 1.077082 0.000000 16 H 3.125304 2.105616 3.043365 1.072330 1.852158 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.917832 1.123524 -0.129414 2 1 0 1.372239 1.756527 0.538144 3 1 0 2.700643 1.554486 -0.731870 4 6 0 1.660168 -0.195385 -0.215531 5 1 0 2.270772 -0.774688 -0.888948 6 6 0 0.585429 -0.971202 0.583292 7 1 0 0.421098 -0.505879 1.542488 8 1 0 0.989200 -1.962199 0.736521 9 6 0 -0.776154 -1.160586 -0.165006 10 1 0 -0.532651 -1.655507 -1.095054 11 1 0 -1.412121 -1.807391 0.424648 12 6 0 -1.641859 0.078332 -0.475221 13 1 0 -2.236627 0.059152 -1.373702 14 6 0 -1.741988 1.152804 0.325468 15 1 0 -2.386487 1.971571 0.052799 16 1 0 -1.206629 1.199000 1.253449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834137 2.4526264 1.8836112 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9838469179 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= 140 RedAO= T EigKep= 4.06D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998059 0.019269 0.014235 -0.057477 Ang= 7.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=50194181. 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) = -234.615480529 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 0.014636858 0.020978201 0.011395111 2 1 -0.009790160 -0.006267883 0.001978856 3 1 0.000004795 -0.003972533 -0.005096829 4 6 -0.020091404 -0.009146745 0.008893486 5 1 0.008580405 0.003376894 0.000569112 6 6 0.015735532 -0.023255874 -0.010187811 7 1 -0.010553586 0.000868514 -0.000936932 8 1 -0.002015239 0.011051501 0.002795454 9 6 -0.006374918 -0.019168677 -0.010436836 10 1 0.010309551 0.001111442 0.005405292 11 1 0.001560037 0.011035942 0.006754752 12 6 -0.019179512 0.011848074 -0.016320805 13 1 0.008016262 -0.001689456 0.002465715 14 6 0.022074605 0.006800541 0.007529466 15 1 -0.004365870 -0.005063366 0.000980821 16 1 -0.008547356 0.001493424 -0.005788853 ------------------------------------------------------------------- Cartesian Forces: Max 0.023255874 RMS 0.010380355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019332123 RMS 0.005915667 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.20D-02 DEPred=-5.93D-02 R= 3.71D-01 Trust test= 3.71D-01 RLast= 4.13D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00286 0.01223 0.01266 Eigenvalues --- 0.02681 0.02682 0.02683 0.02708 0.03393 Eigenvalues --- 0.04332 0.05367 0.05512 0.09479 0.10158 Eigenvalues --- 0.12977 0.13603 0.15905 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16046 0.21849 0.22016 Eigenvalues --- 0.22110 0.27237 0.28384 0.28519 0.35786 Eigenvalues --- 0.36983 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53041 Eigenvalues --- 0.53508 0.57074 RFO step: Lambda=-7.04300286D-03 EMin= 2.36788638D-03 Quartic linear search produced a step of -0.12972. Iteration 1 RMS(Cart)= 0.08999721 RMS(Int)= 0.00401890 Iteration 2 RMS(Cart)= 0.00549493 RMS(Int)= 0.00020723 Iteration 3 RMS(Cart)= 0.00001873 RMS(Int)= 0.00020641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02121 0.01156 0.00010 0.02621 0.02631 2.04753 R2 2.03659 0.00564 -0.00189 0.01937 0.01748 2.05407 R3 2.54470 -0.01427 0.00211 -0.03015 -0.02804 2.51666 R4 2.03698 0.00838 -0.00194 0.02584 0.02389 2.06087 R5 2.92454 -0.01933 -0.00186 -0.05151 -0.05337 2.87117 R6 2.03844 0.01051 -0.00213 0.03138 0.02924 2.06769 R7 2.04281 0.00983 -0.00270 0.03175 0.02905 2.07186 R8 2.95772 -0.00913 -0.00617 -0.00691 -0.01308 2.94465 R9 2.04338 0.00985 -0.00277 0.03204 0.02927 2.07265 R10 2.04449 0.01078 -0.00292 0.03466 0.03174 2.07623 R11 2.91569 -0.01469 -0.00072 -0.04144 -0.04215 2.87354 R12 2.03651 0.00761 -0.00188 0.02387 0.02199 2.05850 R13 2.53929 -0.01000 0.00281 -0.02580 -0.02299 2.51630 R14 2.03539 0.00582 -0.00174 0.01926 0.01752 2.05291 R15 2.02641 0.00957 -0.00057 0.02393 0.02336 2.04977 A1 2.07459 -0.00362 0.00257 -0.02638 -0.02388 2.05071 A2 2.11995 0.00083 -0.00331 0.01423 0.01084 2.13079 A3 2.08851 0.00280 0.00076 0.01247 0.01316 2.10168 A4 2.04647 0.00425 0.00622 0.00117 0.00719 2.05366 A5 2.20293 -0.00213 -0.01408 0.03648 0.02221 2.22513 A6 2.03358 -0.00210 0.00789 -0.03699 -0.02929 2.00429 A7 1.92680 0.00026 -0.00210 -0.01245 -0.01401 1.91279 A8 1.84766 0.00450 0.00817 0.01965 0.02752 1.87518 A9 2.00205 -0.00535 -0.01186 0.01842 0.00665 2.00870 A10 1.90320 -0.00258 0.00096 -0.02015 -0.01910 1.88410 A11 1.92282 0.00315 -0.00158 0.00386 0.00273 1.92555 A12 1.85644 0.00003 0.00703 -0.01080 -0.00425 1.85219 A13 1.84491 0.00806 0.00853 0.01619 0.02488 1.86979 A14 1.89984 -0.00029 0.00140 -0.01903 -0.01771 1.88213 A15 2.07953 -0.01260 -0.02191 0.02380 0.00181 2.08133 A16 1.90447 -0.00469 0.00080 -0.03163 -0.03039 1.87407 A17 1.89752 0.00127 0.00170 -0.00496 -0.00346 1.89407 A18 1.83362 0.00806 0.00999 0.00972 0.01993 1.85356 A19 2.05217 -0.00629 0.00548 -0.04617 -0.04080 2.01136 A20 2.17011 0.00500 -0.00982 0.05059 0.04066 2.21077 A21 2.05997 0.00130 0.00447 -0.00338 0.00098 2.06095 A22 2.09623 0.00210 -0.00024 0.01188 0.01149 2.10772 A23 2.10936 0.00267 -0.00194 0.01991 0.01781 2.12717 A24 2.07724 -0.00474 0.00223 -0.03102 -0.02895 2.04829 D1 -3.11036 -0.00087 -0.00405 -0.03384 -0.03811 3.13472 D2 0.00825 -0.00034 -0.00107 0.00164 0.00078 0.00904 D3 0.01351 -0.00011 -0.00175 -0.01364 -0.01561 -0.00210 D4 3.13212 0.00043 0.00123 0.02184 0.02328 -3.12778 D5 -0.52020 0.00025 -0.00044 -0.00228 -0.00253 -0.52273 D6 -2.57756 0.00061 -0.00525 0.01685 0.01196 -2.56560 D7 1.66448 0.00055 -0.01215 0.00700 -0.00526 1.65921 D8 2.59856 0.00086 0.00252 0.03340 0.03583 2.63439 D9 0.54120 0.00121 -0.00228 0.05254 0.05032 0.59152 D10 -1.49995 0.00116 -0.00919 0.04269 0.03309 -1.46686 D11 0.98423 0.00124 0.00817 0.05221 0.06070 1.04493 D12 3.02798 -0.00012 0.01474 0.01457 0.02945 3.05744 D13 -1.15529 0.00146 0.01402 0.02879 0.04270 -1.11259 D14 -3.11220 0.00004 -0.00381 0.05291 0.04921 -3.06298 D15 -1.06845 -0.00132 0.00276 0.01527 0.01797 -1.05048 D16 1.03147 0.00026 0.00204 0.02949 0.03122 1.06269 D17 -1.05190 -0.00135 0.00061 0.02480 0.02558 -1.02632 D18 0.99185 -0.00271 0.00718 -0.01285 -0.00566 0.98619 D19 3.09177 -0.00113 0.00646 0.00138 0.00758 3.09935 D20 2.58034 0.00166 0.00488 0.08377 0.08849 2.66883 D21 -0.60888 0.00187 0.01106 0.10975 0.12035 -0.48853 D22 0.46708 -0.00116 0.00733 0.04859 0.05613 0.52321 D23 -2.72214 -0.00094 0.01351 0.07457 0.08799 -2.63415 D24 -1.56968 -0.00048 -0.00015 0.08251 0.08277 -1.48691 D25 1.52429 -0.00026 0.00603 0.10849 0.11463 1.63892 D26 -3.11565 0.00059 -0.00337 0.00297 -0.00062 -3.11626 D27 -0.00323 0.00174 0.00042 0.03317 0.03337 0.03014 D28 -0.02188 0.00062 0.00284 0.02798 0.03104 0.00916 D29 3.09054 0.00176 0.00662 0.05819 0.06503 -3.12762 Item Value Threshold Converged? Maximum Force 0.019332 0.000450 NO RMS Force 0.005916 0.000300 NO Maximum Displacement 0.429356 0.001800 NO RMS Displacement 0.091001 0.001200 NO Predicted change in Energy=-3.024799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.788515 2.521650 -2.116579 2 1 0 -3.751012 2.133473 -1.805295 3 1 0 -2.355090 2.117171 -3.027644 4 6 0 -2.143216 3.455114 -1.419571 5 1 0 -1.175552 3.789282 -1.795464 6 6 0 -2.587846 4.115518 -0.125499 7 1 0 -3.680814 4.150816 -0.088219 8 1 0 -2.216702 5.147086 -0.138624 9 6 0 -2.022520 3.468760 1.174587 10 1 0 -0.929072 3.533609 1.118598 11 1 0 -2.344688 4.085484 2.024873 12 6 0 -2.404531 2.037892 1.519466 13 1 0 -1.677735 1.495669 2.123093 14 6 0 -3.526147 1.408964 1.173779 15 1 0 -3.711607 0.387461 1.493625 16 1 0 -4.285520 1.885856 0.563464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083504 0.000000 3 H 1.086968 1.855533 0.000000 4 C 1.331761 2.116725 2.102589 0.000000 5 H 2.076452 3.061828 2.388625 1.090568 0.000000 6 C 2.558337 2.846607 3.531291 1.519359 2.211287 7 H 2.750387 2.650085 3.812280 2.149583 3.053151 8 H 3.336494 3.770114 4.188791 2.123439 2.381752 9 C 3.509350 3.694641 4.426753 2.596999 3.105043 10 H 3.866259 4.298008 4.607727 2.814712 2.935622 11 H 4.449066 4.523083 5.422388 3.507442 4.006194 12 C 3.688129 3.588340 4.548070 3.273338 3.945443 13 H 4.501254 4.487483 5.232128 4.075115 4.568144 14 C 3.550863 3.074143 4.418697 3.581157 4.472987 15 H 4.294232 3.732691 5.027316 4.511879 5.368619 16 H 3.134946 2.440907 4.083641 3.314281 4.342750 6 7 8 9 10 6 C 0.000000 7 H 1.094173 0.000000 8 H 1.096382 1.771643 0.000000 9 C 1.558240 2.193129 2.139861 0.000000 10 H 2.153584 3.067480 2.417003 1.096799 0.000000 11 H 2.164284 2.500931 2.413317 1.098694 1.769144 12 C 2.656322 2.945844 3.528687 1.520611 2.138888 13 H 3.570445 3.993999 4.328822 2.216220 2.392218 14 C 3.145468 3.022302 4.172602 2.550227 3.355884 15 H 4.216967 4.082403 5.249096 3.528343 4.216799 16 H 2.885855 2.433188 3.925374 2.828468 3.780080 11 12 13 14 15 11 H 0.000000 12 C 2.109893 0.000000 13 H 2.676120 1.089313 0.000000 14 C 3.046960 1.331568 2.079746 0.000000 15 H 3.978199 2.105478 2.400206 1.086354 0.000000 16 H 3.277333 2.115462 3.063533 1.084693 1.854660 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889888 1.093561 -0.121721 2 1 0 1.380363 1.732389 0.589801 3 1 0 2.644955 1.550946 -0.755891 4 6 0 1.611452 -0.203971 -0.233382 5 1 0 2.163644 -0.778095 -0.978233 6 6 0 0.583424 -1.000132 0.552582 7 1 0 0.462317 -0.561638 1.547705 8 1 0 0.978670 -2.015263 0.676457 9 6 0 -0.802559 -1.157184 -0.142038 10 1 0 -0.629945 -1.672624 -1.094662 11 1 0 -1.418779 -1.818876 0.482113 12 6 0 -1.644806 0.080568 -0.408210 13 1 0 -2.328612 0.004353 -1.252724 14 6 0 -1.634951 1.214331 0.290043 15 1 0 -2.297358 2.034371 0.027526 16 1 0 -0.969948 1.361402 1.134259 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0442583 2.5754828 1.9232218 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4554251994 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= 140 RedAO= T EigKep= 3.69D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.002927 -0.008548 0.009415 Ang= 1.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=50194181. 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) = -234.619403625 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.001067023 0.001872122 -0.000333221 2 1 -0.001889763 -0.000838755 -0.000674612 3 1 -0.001772855 -0.000757605 0.000343160 4 6 0.003807891 0.002645426 0.005792673 5 1 0.001053690 -0.000487630 0.000570065 6 6 0.000389728 -0.008618927 -0.002605924 7 1 -0.001064315 0.000630210 0.001187651 8 1 -0.003880405 0.001219145 0.001013739 9 6 -0.000684864 -0.004033680 -0.003102187 10 1 0.000374761 0.000399395 0.003167570 11 1 0.003782067 0.003363680 -0.000256350 12 6 0.000289720 0.004347460 -0.006284172 13 1 0.000529910 0.001064374 0.001098346 14 6 0.000885808 -0.000510327 0.000768281 15 1 -0.001408473 0.000569166 -0.000624569 16 1 -0.001479923 -0.000864054 -0.000060451 ------------------------------------------------------------------- Cartesian Forces: Max 0.008618927 RMS 0.002510542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007298712 RMS 0.002017563 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.92D-03 DEPred=-3.02D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5236D-01 Trust test= 1.30D+00 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00237 0.00294 0.01246 0.01311 Eigenvalues --- 0.02675 0.02681 0.02682 0.02782 0.03320 Eigenvalues --- 0.04244 0.05280 0.05379 0.09521 0.10235 Eigenvalues --- 0.13113 0.13251 0.15296 0.15999 0.16000 Eigenvalues --- 0.16000 0.16044 0.16095 0.21042 0.22033 Eigenvalues --- 0.22068 0.27029 0.28330 0.28633 0.35480 Eigenvalues --- 0.37129 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37614 0.47033 Eigenvalues --- 0.53977 0.60941 RFO step: Lambda=-4.79968096D-03 EMin= 2.22298771D-03 Quartic linear search produced a step of 0.16088. Iteration 1 RMS(Cart)= 0.10467085 RMS(Int)= 0.00517086 Iteration 2 RMS(Cart)= 0.01188676 RMS(Int)= 0.00030336 Iteration 3 RMS(Cart)= 0.00006088 RMS(Int)= 0.00030210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04753 0.00179 0.00423 0.00652 0.01075 2.05828 R2 2.05407 -0.00071 0.00281 -0.00629 -0.00348 2.05060 R3 2.51666 0.00141 -0.00451 0.00734 0.00283 2.51949 R4 2.06087 0.00059 0.00384 -0.00222 0.00162 2.06250 R5 2.87117 -0.00525 -0.00859 -0.02696 -0.03554 2.83563 R6 2.06769 0.00112 0.00470 -0.00088 0.00383 2.07151 R7 2.07186 -0.00018 0.00467 -0.00628 -0.00160 2.07026 R8 2.94465 -0.00538 -0.00210 -0.03675 -0.03886 2.90579 R9 2.07265 0.00024 0.00471 -0.00517 -0.00046 2.07219 R10 2.07623 0.00058 0.00511 -0.00439 0.00072 2.07695 R11 2.87354 -0.00520 -0.00678 -0.02367 -0.03046 2.84308 R12 2.05850 0.00043 0.00354 -0.00261 0.00093 2.05943 R13 2.51630 0.00204 -0.00370 0.01058 0.00688 2.52318 R14 2.05291 -0.00048 0.00282 -0.00519 -0.00237 2.05054 R15 2.04977 0.00069 0.00376 0.00142 0.00517 2.05495 A1 2.05071 -0.00198 -0.00384 -0.00851 -0.01241 2.03830 A2 2.13079 0.00022 0.00174 -0.00589 -0.00420 2.12660 A3 2.10168 0.00176 0.00212 0.01448 0.01655 2.11823 A4 2.05366 0.00192 0.00116 0.02542 0.02651 2.08017 A5 2.22513 -0.00335 0.00357 -0.05005 -0.04655 2.17859 A6 2.00429 0.00143 -0.00471 0.02491 0.02013 2.02442 A7 1.91279 0.00227 -0.00225 0.02214 0.01976 1.93255 A8 1.87518 0.00160 0.00443 0.02708 0.03157 1.90675 A9 2.00870 -0.00349 0.00107 -0.04058 -0.03932 1.96938 A10 1.88410 -0.00178 -0.00307 -0.02426 -0.02754 1.85656 A11 1.92555 0.00077 0.00044 0.00553 0.00608 1.93164 A12 1.85219 0.00060 -0.00068 0.01018 0.00981 1.86200 A13 1.86979 0.00409 0.00400 0.05078 0.05523 1.92502 A14 1.88213 0.00056 -0.00285 -0.00015 -0.00224 1.87989 A15 2.08133 -0.00730 0.00029 -0.08346 -0.08250 1.99883 A16 1.87407 -0.00297 -0.00489 -0.03588 -0.04112 1.83296 A17 1.89407 0.00148 -0.00056 0.01578 0.01604 1.91011 A18 1.85356 0.00419 0.00321 0.05314 0.05588 1.90944 A19 2.01136 -0.00168 -0.00656 0.00074 -0.00613 2.00523 A20 2.21077 0.00092 0.00654 -0.01774 -0.01151 2.19926 A21 2.06095 0.00075 0.00016 0.01633 0.01616 2.07711 A22 2.10772 0.00106 0.00185 0.00712 0.00893 2.11665 A23 2.12717 0.00105 0.00287 0.00327 0.00609 2.13326 A24 2.04829 -0.00210 -0.00466 -0.01033 -0.01503 2.03326 D1 3.13472 0.00070 -0.00613 0.02894 0.02280 -3.12567 D2 0.00904 0.00039 0.00013 0.00533 0.00547 0.01450 D3 -0.00210 0.00008 -0.00251 0.00846 0.00594 0.00384 D4 -3.12778 -0.00024 0.00375 -0.01514 -0.01139 -3.13917 D5 -0.52273 0.00121 -0.00041 0.20286 0.20263 -0.32010 D6 -2.56560 0.00122 0.00192 0.20468 0.20640 -2.35920 D7 1.65921 0.00145 -0.00085 0.19751 0.19672 1.85593 D8 2.63439 0.00090 0.00576 0.17979 0.18572 2.82011 D9 0.59152 0.00090 0.00809 0.18162 0.18949 0.78101 D10 -1.46686 0.00113 0.00532 0.17444 0.17981 -1.28705 D11 1.04493 -0.00053 0.00976 -0.13392 -0.12447 0.92046 D12 3.05744 -0.00165 0.00474 -0.15015 -0.14573 2.91170 D13 -1.11259 -0.00072 0.00687 -0.13806 -0.13067 -1.24326 D14 -3.06298 0.00047 0.00792 -0.13089 -0.12322 3.09699 D15 -1.05048 -0.00065 0.00289 -0.14712 -0.14448 -1.19496 D16 1.06269 0.00028 0.00502 -0.13504 -0.12942 0.93327 D17 -1.02632 -0.00091 0.00412 -0.15105 -0.14721 -1.17353 D18 0.98619 -0.00203 -0.00091 -0.16728 -0.16848 0.81771 D19 3.09935 -0.00110 0.00122 -0.15519 -0.15341 2.94594 D20 2.66883 0.00108 0.01424 -0.00671 0.00806 2.67689 D21 -0.48853 0.00034 0.01936 -0.05779 -0.03771 -0.52624 D22 0.52321 -0.00030 0.00903 -0.02697 -0.01797 0.50525 D23 -2.63415 -0.00104 0.01416 -0.07804 -0.06373 -2.69788 D24 -1.48691 0.00031 0.01332 -0.01990 -0.00736 -1.49427 D25 1.63892 -0.00043 0.01844 -0.07097 -0.05312 1.58579 D26 -3.11626 0.00066 -0.00010 0.03544 0.03547 -3.08080 D27 0.03014 0.00011 0.00537 0.01934 0.02484 0.05497 D28 0.00916 -0.00012 0.00499 -0.01706 -0.01219 -0.00303 D29 -3.12762 -0.00067 0.01046 -0.03316 -0.02283 3.13274 Item Value Threshold Converged? Maximum Force 0.007299 0.000450 NO RMS Force 0.002018 0.000300 NO Maximum Displacement 0.414472 0.001800 NO RMS Displacement 0.105646 0.001200 NO Predicted change in Energy=-3.554888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756350 2.546133 -2.134217 2 1 0 -3.763465 2.212300 -1.888007 3 1 0 -2.312260 2.136979 -3.035816 4 6 0 -2.101436 3.425220 -1.375356 5 1 0 -1.099418 3.741096 -1.670978 6 6 0 -2.638597 4.036835 -0.114785 7 1 0 -3.728646 3.931487 -0.066356 8 1 0 -2.432206 5.112744 -0.118937 9 6 0 -1.981169 3.466087 1.152687 10 1 0 -0.889227 3.533258 1.077987 11 1 0 -2.250057 4.121561 1.992933 12 6 0 -2.374772 2.050697 1.477114 13 1 0 -1.635338 1.488031 2.046603 14 6 0 -3.545207 1.475947 1.189843 15 1 0 -3.769219 0.463565 1.509759 16 1 0 -4.323200 1.991865 0.632114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089194 0.000000 3 H 1.085129 1.851793 0.000000 4 C 1.333259 2.120455 2.112142 0.000000 5 H 2.094745 3.079199 2.430424 1.091426 0.000000 6 C 2.512800 2.781828 3.499767 1.500550 2.208681 7 H 2.672193 2.505040 3.747546 2.148860 3.086082 8 H 3.279316 3.648894 4.168662 2.129725 2.463041 9 C 3.500138 3.740906 4.406780 2.531232 2.970893 10 H 3.844324 4.336276 4.571432 2.738615 2.764812 11 H 4.446536 4.582289 5.406548 3.442724 3.859141 12 C 3.665075 3.643984 4.514188 3.178145 3.794003 13 H 4.455952 4.531517 5.168205 3.959767 4.379946 14 C 3.580080 3.172225 4.451216 3.530494 4.392845 15 H 4.317587 3.821376 5.058191 4.458339 5.290287 16 H 3.227200 2.590927 4.185529 3.319741 4.330914 6 7 8 9 10 6 C 0.000000 7 H 1.096197 0.000000 8 H 1.095534 1.754676 0.000000 9 C 1.537678 2.180903 2.128836 0.000000 10 H 2.176372 3.087136 2.511611 1.096554 0.000000 11 H 2.144906 2.542248 2.340004 1.099072 1.742150 12 C 2.559002 2.784356 3.453521 1.504494 2.136383 13 H 3.489202 3.849287 4.296872 2.198043 2.382825 14 C 3.013660 2.764302 4.022185 2.531453 3.361439 15 H 4.084814 3.809496 5.104421 3.512799 4.231288 16 H 2.752753 2.145574 3.725563 2.815925 3.790365 11 12 13 14 15 11 H 0.000000 12 C 2.137779 0.000000 13 H 2.704855 1.089805 0.000000 14 C 3.053136 1.335208 2.093271 0.000000 15 H 3.990268 2.112945 2.427175 1.085100 0.000000 16 H 3.268846 2.124584 3.078835 1.087431 1.847391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.945274 1.011861 -0.144388 2 1 0 1.518310 1.685645 0.597273 3 1 0 2.710854 1.422308 -0.794714 4 6 0 1.559310 -0.260430 -0.243822 5 1 0 2.026985 -0.901458 -0.993204 6 6 0 0.508715 -0.906478 0.610885 7 1 0 0.332524 -0.319028 1.519459 8 1 0 0.865751 -1.887831 0.942041 9 6 0 -0.809186 -1.147750 -0.143688 10 1 0 -0.619842 -1.696416 -1.074034 11 1 0 -1.424418 -1.824408 0.465889 12 6 0 -1.591606 0.100522 -0.448876 13 1 0 -2.239235 0.033764 -1.322829 14 6 0 -1.603357 1.217923 0.281916 15 1 0 -2.240981 2.055847 0.019690 16 1 0 -0.984847 1.337681 1.168263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1987410 2.6072907 1.9935990 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5188265213 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= 140 RedAO= T EigKep= 3.64D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 0.016168 0.004966 0.012806 Ang= 2.43 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=50194181. 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) = -234.621148579 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0101 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 0.000263784 0.001298212 -0.001390241 2 1 0.001858447 0.000462363 -0.000431208 3 1 -0.000135719 -0.000954216 -0.000590953 4 6 -0.003412010 -0.000206731 -0.003493617 5 1 0.000216280 -0.001428634 0.000967737 6 6 0.003124685 0.004964557 -0.000861696 7 1 0.001294376 -0.000517933 0.000318603 8 1 -0.001116659 0.002198356 -0.001761637 9 6 -0.002166076 0.000710358 0.000521998 10 1 0.000463411 0.000168693 -0.002071179 11 1 0.000423946 -0.001206958 0.002210549 12 6 -0.003092407 -0.002031533 0.004920589 13 1 -0.000990552 -0.001675089 0.000095087 14 6 0.002637685 0.000255135 0.001035524 15 1 0.000060868 -0.000551233 -0.000495668 16 1 0.000569940 -0.001485347 0.001026113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004964557 RMS 0.001782848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011737212 RMS 0.002611774 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.74D-03 DEPred=-3.55D-03 R= 4.91D-01 Trust test= 4.91D-01 RLast= 6.67D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00237 0.00541 0.01255 0.01494 Eigenvalues --- 0.02678 0.02682 0.02695 0.02802 0.03679 Eigenvalues --- 0.04487 0.05233 0.05468 0.09254 0.09591 Eigenvalues --- 0.12793 0.13165 0.14872 0.15997 0.16000 Eigenvalues --- 0.16029 0.16070 0.16233 0.20699 0.21961 Eigenvalues --- 0.22233 0.27870 0.28492 0.28752 0.36417 Eigenvalues --- 0.37142 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37281 0.38398 0.50467 Eigenvalues --- 0.54170 0.64432 RFO step: Lambda=-1.78410018D-03 EMin= 1.99653390D-03 Quartic linear search produced a step of -0.24033. Iteration 1 RMS(Cart)= 0.12521041 RMS(Int)= 0.00713172 Iteration 2 RMS(Cart)= 0.01045290 RMS(Int)= 0.00008873 Iteration 3 RMS(Cart)= 0.00005168 RMS(Int)= 0.00008191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05828 -0.00196 -0.00258 0.00079 -0.00179 2.05649 R2 2.05060 0.00080 0.00084 0.00160 0.00243 2.05303 R3 2.51949 -0.00013 -0.00068 -0.00088 -0.00156 2.51793 R4 2.06250 -0.00048 -0.00039 0.00139 0.00100 2.06350 R5 2.83563 0.00405 0.00854 -0.00370 0.00484 2.84047 R6 2.07151 -0.00122 -0.00092 0.00108 0.00016 2.07167 R7 2.07026 0.00196 0.00039 0.00522 0.00560 2.07586 R8 2.90579 0.00724 0.00934 0.00594 0.01528 2.92107 R9 2.07219 0.00061 0.00011 0.00324 0.00335 2.07554 R10 2.07695 0.00087 -0.00017 0.00432 0.00415 2.08110 R11 2.84308 0.00679 0.00732 0.00429 0.01161 2.85469 R12 2.05943 0.00024 -0.00022 0.00240 0.00217 2.06160 R13 2.52318 -0.00244 -0.00165 -0.00278 -0.00443 2.51874 R14 2.05054 0.00036 0.00057 0.00111 0.00168 2.05222 R15 2.05495 -0.00164 -0.00124 -0.00040 -0.00165 2.05330 A1 2.03830 -0.00054 0.00298 -0.00893 -0.00596 2.03234 A2 2.12660 -0.00040 0.00101 -0.00170 -0.00070 2.12590 A3 2.11823 0.00094 -0.00398 0.01070 0.00671 2.12494 A4 2.08017 -0.00214 -0.00637 0.00013 -0.00631 2.07386 A5 2.17859 0.00415 0.01119 0.00287 0.01399 2.19257 A6 2.02442 -0.00201 -0.00484 -0.00297 -0.00788 2.01654 A7 1.93255 -0.00087 -0.00475 -0.00208 -0.00677 1.92578 A8 1.90675 -0.00211 -0.00759 0.00706 -0.00070 1.90605 A9 1.96938 0.00361 0.00945 0.00261 0.01196 1.98134 A10 1.85656 0.00014 0.00662 -0.01283 -0.00614 1.85041 A11 1.93164 -0.00132 -0.00146 -0.00793 -0.00937 1.92227 A12 1.86200 0.00037 -0.00236 0.01305 0.01055 1.87255 A13 1.92502 -0.00557 -0.01327 -0.00696 -0.02021 1.90480 A14 1.87989 -0.00072 0.00054 0.00613 0.00636 1.88625 A15 1.99883 0.01174 0.01983 0.01764 0.03725 2.03608 A16 1.83296 0.00174 0.00988 -0.01500 -0.00511 1.82784 A17 1.91011 -0.00265 -0.00386 -0.00624 -0.01015 1.89995 A18 1.90944 -0.00537 -0.01343 0.00188 -0.01184 1.89760 A19 2.00523 -0.00060 0.00147 -0.00511 -0.00377 2.00146 A20 2.19926 0.00522 0.00277 0.01866 0.02129 2.22055 A21 2.07711 -0.00459 -0.00388 -0.01214 -0.01616 2.06095 A22 2.11665 -0.00048 -0.00215 0.00188 -0.00030 2.11635 A23 2.13326 0.00120 -0.00146 0.00885 0.00735 2.14061 A24 2.03326 -0.00072 0.00361 -0.01066 -0.00708 2.02618 D1 -3.12567 -0.00026 -0.00548 -0.01151 -0.01699 3.14052 D2 0.01450 0.00003 -0.00131 0.00886 0.00755 0.02205 D3 0.00384 0.00017 -0.00143 -0.00429 -0.00573 -0.00188 D4 -3.13917 0.00045 0.00274 0.01608 0.01882 -3.12035 D5 -0.32010 0.00010 -0.04870 0.18617 0.13745 -0.18266 D6 -2.35920 0.00170 -0.04960 0.19876 0.14921 -2.20999 D7 1.85593 0.00038 -0.04728 0.17606 0.12877 1.98469 D8 2.82011 0.00037 -0.04463 0.20595 0.16128 2.98139 D9 0.78101 0.00197 -0.04554 0.21855 0.17305 0.95406 D10 -1.28705 0.00066 -0.04321 0.19584 0.15260 -1.13445 D11 0.92046 0.00024 0.02991 -0.00445 0.02555 0.94601 D12 2.91170 -0.00096 0.03502 -0.02244 0.01260 2.92430 D13 -1.24326 -0.00061 0.03140 -0.00385 0.02762 -1.21564 D14 3.09699 0.00077 0.02961 -0.01136 0.01827 3.11526 D15 -1.19496 -0.00043 0.03472 -0.02935 0.00532 -1.18963 D16 0.93327 -0.00008 0.03110 -0.01077 0.02034 0.95361 D17 -1.17353 0.00047 0.03538 -0.02330 0.01206 -1.16147 D18 0.81771 -0.00073 0.04049 -0.04129 -0.00089 0.81682 D19 2.94594 -0.00038 0.03687 -0.02271 0.01413 2.96006 D20 2.67689 -0.00146 -0.00194 0.10432 0.10224 2.77913 D21 -0.52624 -0.00108 0.00906 0.13105 0.14003 -0.38620 D22 0.50525 -0.00065 0.00432 0.10544 0.10976 0.61500 D23 -2.69788 -0.00028 0.01532 0.13217 0.14755 -2.55033 D24 -1.49427 0.00166 0.00177 0.12575 0.12757 -1.36670 D25 1.58579 0.00204 0.01277 0.15248 0.16536 1.75115 D26 -3.08080 -0.00083 -0.00852 -0.02282 -0.03130 -3.11209 D27 0.05497 -0.00039 -0.00597 -0.00948 -0.01540 0.03957 D28 -0.00303 -0.00030 0.00293 0.00519 0.00807 0.00504 D29 3.13274 0.00014 0.00549 0.01853 0.02397 -3.12648 Item Value Threshold Converged? Maximum Force 0.011737 0.000450 NO RMS Force 0.002612 0.000300 NO Maximum Displacement 0.413590 0.001800 NO RMS Displacement 0.127175 0.001200 NO Predicted change in Energy=-1.340443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831750 2.621647 -2.199648 2 1 0 -3.889733 2.431163 -2.030333 3 1 0 -2.391393 2.158831 -3.078389 4 6 0 -2.114315 3.382617 -1.374065 5 1 0 -1.055669 3.540661 -1.590065 6 6 0 -2.626110 4.041932 -0.123981 7 1 0 -3.718750 3.967896 -0.074109 8 1 0 -2.396385 5.115483 -0.161569 9 6 0 -1.995114 3.482195 1.171367 10 1 0 -0.901092 3.539311 1.092794 11 1 0 -2.252309 4.162471 1.998331 12 6 0 -2.383868 2.075604 1.561755 13 1 0 -1.687835 1.582951 2.242206 14 6 0 -3.474614 1.407197 1.187555 15 1 0 -3.672135 0.402795 1.550233 16 1 0 -4.209494 1.821049 0.502508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088246 0.000000 3 H 1.086415 1.848677 0.000000 4 C 1.332431 2.118504 2.116399 0.000000 5 H 2.090608 3.075181 2.430786 1.091955 0.000000 6 C 2.523468 2.797409 3.511366 1.503111 2.206119 7 H 2.667784 2.493511 3.749706 2.146311 3.093971 8 H 3.250004 3.595545 4.153271 2.133667 2.513600 9 C 3.578302 3.865893 4.468641 2.550167 2.917444 10 H 3.925521 4.462498 4.639557 2.753517 2.687308 11 H 4.509204 4.680675 5.459579 3.464141 3.833429 12 C 3.827129 3.911157 4.640897 3.224901 3.720816 13 H 4.702924 4.880820 5.397718 4.061785 4.349547 14 C 3.655312 3.402299 4.465042 3.509216 4.256540 15 H 4.437472 4.120932 5.113521 4.456193 5.153015 16 H 3.137002 2.624837 4.030187 3.217109 4.157227 6 7 8 9 10 6 C 0.000000 7 H 1.096281 0.000000 8 H 1.098498 1.753070 0.000000 9 C 1.545764 2.181293 2.146011 0.000000 10 H 2.169990 3.079699 2.508714 1.098326 0.000000 11 H 2.158348 2.546236 2.365197 1.101269 1.741871 12 C 2.601314 2.835266 3.494405 1.510639 2.135647 13 H 3.539179 3.895882 4.331161 2.201873 2.401553 14 C 3.062991 2.865062 4.090733 2.548489 3.343337 15 H 4.140106 3.917985 5.173706 3.526846 4.210185 16 H 2.798556 2.276460 3.818594 2.847851 3.774438 11 12 13 14 15 11 H 0.000000 12 C 2.136099 0.000000 13 H 2.651797 1.090954 0.000000 14 C 3.121365 1.332862 2.082247 0.000000 15 H 4.043743 2.111410 2.410194 1.085989 0.000000 16 H 3.398576 2.125962 3.072784 1.086560 1.843347 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 2.054929 0.942454 -0.110013 2 1 0 1.786017 1.553169 0.749634 3 1 0 2.774837 1.370941 -0.801699 4 6 0 1.530238 -0.266862 -0.303988 5 1 0 1.833960 -0.837519 -1.184028 6 6 0 0.511860 -0.931402 0.579547 7 1 0 0.389971 -0.367263 1.511600 8 1 0 0.879993 -1.924199 0.872002 9 6 0 -0.859944 -1.133051 -0.103739 10 1 0 -0.715702 -1.675543 -1.047782 11 1 0 -1.456670 -1.814635 0.522483 12 6 0 -1.671564 0.111826 -0.375005 13 1 0 -2.434211 -0.000921 -1.146911 14 6 0 -1.567149 1.291619 0.236309 15 1 0 -2.222842 2.118721 -0.019312 16 1 0 -0.825565 1.489736 1.005344 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2378426 2.5197548 1.9237218 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1307558567 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= 140 RedAO= T EigKep= 3.58D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.000265 -0.010270 0.015367 Ang= 2.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=50194181. 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) = -234.622736285 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.000310317 0.000392663 -0.001199088 2 1 0.000676943 0.000201252 0.000002820 3 1 -0.000182203 0.000423827 0.000013213 4 6 0.000281561 -0.000964432 -0.000312357 5 1 -0.000267333 -0.000461730 0.000409606 6 6 -0.000538378 0.000682790 0.001376050 7 1 0.000207362 -0.000586251 -0.000127785 8 1 0.000075989 0.000074655 -0.000349424 9 6 -0.000743704 0.001199270 -0.000660227 10 1 0.000208114 -0.000398281 -0.000727639 11 1 0.000255327 -0.001132477 0.000284116 12 6 0.000453550 0.000085700 0.000826676 13 1 -0.000613641 0.000409148 0.000522118 14 6 -0.000370045 0.000119939 -0.000823996 15 1 0.000316377 0.000128749 0.000126058 16 1 0.000550397 -0.000174823 0.000639859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376050 RMS 0.000561830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002622286 RMS 0.000621434 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 Update second derivatives using D2CorX and points 4 5 DE= -1.59D-03 DEPred=-1.34D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 8.4853D-01 1.5120D+00 Trust test= 1.18D+00 RLast= 5.04D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00238 0.00539 0.01252 0.01586 Eigenvalues --- 0.02676 0.02680 0.02714 0.02806 0.03505 Eigenvalues --- 0.04671 0.05220 0.05584 0.09364 0.09903 Eigenvalues --- 0.12880 0.13289 0.14882 0.15984 0.16000 Eigenvalues --- 0.16037 0.16061 0.16375 0.20656 0.21965 Eigenvalues --- 0.22273 0.28131 0.28359 0.30136 0.36089 Eigenvalues --- 0.37133 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37361 0.37902 0.50023 Eigenvalues --- 0.54101 0.63802 RFO step: Lambda=-1.15632373D-03 EMin= 1.22386691D-03 Quartic linear search produced a step of 0.65205. Iteration 1 RMS(Cart)= 0.16354036 RMS(Int)= 0.02422258 Iteration 2 RMS(Cart)= 0.04668876 RMS(Int)= 0.00095194 Iteration 3 RMS(Cart)= 0.00148681 RMS(Int)= 0.00009860 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00009860 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 -0.00069 -0.00117 0.00130 0.00013 2.05662 R2 2.05303 -0.00026 0.00159 0.00018 0.00177 2.05480 R3 2.51793 0.00005 -0.00102 -0.00239 -0.00340 2.51453 R4 2.06350 -0.00041 0.00065 0.00119 0.00184 2.06534 R5 2.84047 0.00115 0.00315 -0.00366 -0.00050 2.83997 R6 2.07167 -0.00017 0.00010 0.00309 0.00319 2.07486 R7 2.07586 0.00010 0.00365 0.00232 0.00597 2.08183 R8 2.92107 0.00009 0.00996 -0.00696 0.00300 2.92407 R9 2.07554 0.00024 0.00218 0.00360 0.00578 2.08132 R10 2.08110 -0.00055 0.00271 0.00081 0.00351 2.08461 R11 2.85469 -0.00028 0.00757 -0.01137 -0.00380 2.85090 R12 2.06160 -0.00025 0.00142 0.00122 0.00264 2.06424 R13 2.51874 -0.00043 -0.00289 -0.00232 -0.00521 2.51353 R14 2.05222 -0.00014 0.00110 0.00094 0.00204 2.05426 R15 2.05330 -0.00084 -0.00107 0.00003 -0.00105 2.05225 A1 2.03234 0.00010 -0.00389 -0.00184 -0.00575 2.02660 A2 2.12590 -0.00018 -0.00045 -0.00008 -0.00057 2.12533 A3 2.12494 0.00007 0.00438 0.00191 0.00626 2.13120 A4 2.07386 -0.00046 -0.00412 0.00087 -0.00347 2.07039 A5 2.19257 0.00106 0.00912 0.00437 0.01327 2.20584 A6 2.01654 -0.00059 -0.00514 -0.00429 -0.00965 2.00689 A7 1.92578 -0.00051 -0.00441 0.00172 -0.00275 1.92303 A8 1.90605 -0.00072 -0.00045 -0.00639 -0.00693 1.89912 A9 1.98134 0.00137 0.00780 0.00473 0.01248 1.99382 A10 1.85041 0.00036 -0.00400 0.00136 -0.00264 1.84777 A11 1.92227 0.00009 -0.00611 0.00958 0.00347 1.92573 A12 1.87255 -0.00068 0.00688 -0.01182 -0.00495 1.86760 A13 1.90480 -0.00103 -0.01318 0.00532 -0.00776 1.89704 A14 1.88625 0.00004 0.00415 -0.00008 0.00403 1.89028 A15 2.03608 0.00262 0.02429 0.00424 0.02847 2.06456 A16 1.82784 0.00051 -0.00334 -0.00090 -0.00438 1.82347 A17 1.89995 -0.00065 -0.00662 -0.00082 -0.00739 1.89256 A18 1.89760 -0.00168 -0.00772 -0.00836 -0.01648 1.88111 A19 2.00146 -0.00017 -0.00246 -0.00613 -0.00872 1.99274 A20 2.22055 0.00039 0.01388 0.00250 0.01625 2.23679 A21 2.06095 -0.00022 -0.01054 0.00318 -0.00749 2.05345 A22 2.11635 -0.00039 -0.00019 -0.00123 -0.00145 2.11490 A23 2.14061 0.00009 0.00479 0.00171 0.00648 2.14710 A24 2.02618 0.00030 -0.00462 -0.00044 -0.00508 2.02110 D1 3.14052 0.00026 -0.01108 0.02530 0.01424 -3.12842 D2 0.02205 -0.00025 0.00492 -0.02666 -0.02176 0.00030 D3 -0.00188 -0.00007 -0.00373 0.00721 0.00350 0.00162 D4 -3.12035 -0.00058 0.01227 -0.04474 -0.03250 3.13034 D5 -0.18266 0.00055 0.08962 0.17651 0.26614 0.08348 D6 -2.20999 0.00082 0.09730 0.17761 0.27487 -1.93512 D7 1.98469 0.00129 0.08396 0.19401 0.27796 2.26266 D8 2.98139 0.00005 0.10516 0.12601 0.23121 -3.07058 D9 0.95406 0.00033 0.11284 0.12711 0.23994 1.19400 D10 -1.13445 0.00079 0.09950 0.14351 0.24304 -0.89141 D11 0.94601 -0.00040 0.01666 -0.01626 0.00039 0.94640 D12 2.92430 -0.00030 0.00822 -0.01467 -0.00658 2.91773 D13 -1.21564 -0.00064 0.01801 -0.02280 -0.00464 -1.22028 D14 3.11526 0.00001 0.01191 -0.00304 0.00888 3.12414 D15 -1.18963 0.00011 0.00347 -0.00145 0.00191 -1.18772 D16 0.95361 -0.00023 0.01326 -0.00958 0.00385 0.95746 D17 -1.16147 0.00012 0.00786 -0.00300 0.00481 -1.15666 D18 0.81682 0.00021 -0.00058 -0.00141 -0.00216 0.81466 D19 2.96006 -0.00012 0.00921 -0.00955 -0.00022 2.95984 D20 2.77913 0.00023 0.06667 0.16119 0.22791 3.00704 D21 -0.38620 0.00002 0.09131 0.13821 0.22964 -0.15656 D22 0.61500 0.00020 0.07157 0.15153 0.22314 0.83815 D23 -2.55033 -0.00002 0.09621 0.12855 0.22488 -2.32545 D24 -1.36670 0.00081 0.08318 0.15736 0.24033 -1.12637 D25 1.75115 0.00059 0.10782 0.13438 0.24207 1.99321 D26 -3.11209 0.00010 -0.02041 0.01716 -0.00320 -3.11529 D27 0.03957 -0.00002 -0.01004 0.01160 0.00161 0.04118 D28 0.00504 -0.00012 0.00526 -0.00662 -0.00141 0.00363 D29 -3.12648 -0.00024 0.01563 -0.01218 0.00340 -3.12308 Item Value Threshold Converged? Maximum Force 0.002622 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.716572 0.001800 NO RMS Displacement 0.202004 0.001200 NO Predicted change in Energy=-1.152105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.914854 2.761378 -2.318854 2 1 0 -4.001248 2.810357 -2.276685 3 1 0 -2.491470 2.267073 -3.189911 4 6 0 -2.152162 3.288348 -1.364297 5 1 0 -1.065983 3.220604 -1.464886 6 6 0 -2.632274 4.001912 -0.131875 7 1 0 -3.727921 3.961235 -0.073243 8 1 0 -2.374559 5.069654 -0.216507 9 6 0 -2.003803 3.487706 1.185287 10 1 0 -0.907075 3.523185 1.090517 11 1 0 -2.235037 4.211351 1.985140 12 6 0 -2.396066 2.116499 1.677101 13 1 0 -1.817668 1.766605 2.535155 14 6 0 -3.354044 1.319562 1.211967 15 1 0 -3.556571 0.355517 1.671660 16 1 0 -3.969834 1.572817 0.354020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088315 0.000000 3 H 1.087351 1.846230 0.000000 4 C 1.330630 2.116612 2.119198 0.000000 5 H 2.087696 3.072963 2.432477 1.092928 0.000000 6 C 2.530148 2.809645 3.518675 1.502845 2.200142 7 H 2.672734 2.500878 3.756677 2.145370 3.093723 8 H 3.168583 3.463362 4.087697 2.130712 2.586467 9 C 3.692773 4.053868 4.568383 2.561666 2.823875 10 H 4.029309 4.628183 4.733940 2.762517 2.578156 11 H 4.592269 4.821353 5.534178 3.475274 3.775042 12 C 4.080767 4.323248 4.870275 3.268458 3.586119 13 H 5.074917 5.386209 5.786265 4.199204 4.321975 14 C 3.839064 3.848641 4.584576 3.458001 4.001840 15 H 4.703633 4.670483 5.331356 4.448696 4.924396 16 H 3.109648 2.907422 3.902178 3.033083 3.802101 6 7 8 9 10 6 C 0.000000 7 H 1.097969 0.000000 8 H 1.101659 1.755194 0.000000 9 C 1.547353 2.186483 2.145937 0.000000 10 H 2.167887 3.082758 2.500678 1.101387 0.000000 11 H 2.164120 2.555034 2.367150 1.103129 1.742816 12 C 2.623541 2.870643 3.508182 1.508629 2.130714 13 H 3.573965 3.907583 4.334963 2.195217 2.449843 14 C 3.085752 2.961416 4.130753 2.554352 3.295203 15 H 4.171722 4.009395 5.213964 3.529626 4.170333 16 H 2.815255 2.438363 3.885649 2.867592 3.704977 11 12 13 14 15 11 H 0.000000 12 C 2.123493 0.000000 13 H 2.540373 1.092349 0.000000 14 C 3.195687 1.330105 2.076325 0.000000 15 H 4.088053 2.108995 2.400120 1.087069 0.000000 16 H 3.554143 2.126706 3.070297 1.086006 1.840865 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 2.244980 0.806365 -0.054828 2 1 0 2.223209 1.251910 0.937868 3 1 0 2.939070 1.251055 -0.763928 4 6 0 1.474727 -0.230509 -0.374480 5 1 0 1.547241 -0.645393 -1.382996 6 6 0 0.496168 -0.926283 0.529325 7 1 0 0.433322 -0.404104 1.493127 8 1 0 0.877768 -1.934312 0.757168 9 6 0 -0.915388 -1.103622 -0.079249 10 1 0 -0.819348 -1.612860 -1.051106 11 1 0 -1.477256 -1.814304 0.550139 12 6 0 -1.772695 0.123566 -0.266317 13 1 0 -2.697209 -0.056668 -0.819506 14 6 0 -1.547310 1.358366 0.173740 15 1 0 -2.259657 2.159212 -0.007716 16 1 0 -0.650027 1.638161 0.717805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5103638 2.3605763 1.8349150 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8741174970 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= 140 RedAO= T EigKep= 3.49D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.004897 -0.011333 0.019154 Ang= -2.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=50194181. 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) = -234.623796593 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 -0.002707258 -0.000429116 -0.002529656 2 1 0.000150885 -0.000329579 0.000634770 3 1 0.000284926 0.000851968 0.000984469 4 6 0.004379344 -0.000438012 0.000717434 5 1 -0.000696716 -0.000412170 0.000060316 6 6 -0.002304543 -0.000164542 0.003472999 7 1 0.000739701 -0.000465638 0.000063550 8 1 0.000252290 -0.001469794 -0.000004329 9 6 0.000174952 0.002843429 -0.000698789 10 1 -0.000696623 -0.000226237 -0.000142787 11 1 0.000390472 -0.001179109 -0.001238086 12 6 0.002400621 0.000980255 0.001440116 13 1 -0.000272087 0.001180775 -0.000309256 14 6 -0.003507659 -0.002304091 -0.002746880 15 1 0.000637327 0.000694691 0.000146528 16 1 0.000774368 0.000867170 0.000149599 ------------------------------------------------------------------- Cartesian Forces: Max 0.004379344 RMS 0.001494429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004018288 RMS 0.001140429 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.06D-03 DEPred=-1.15D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 8.48D-01 DXNew= 1.4270D+00 2.5448D+00 Trust test= 9.20D-01 RLast= 8.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00238 0.00552 0.01249 0.01570 Eigenvalues --- 0.02657 0.02689 0.02716 0.02816 0.03359 Eigenvalues --- 0.04542 0.05187 0.05545 0.09474 0.10151 Eigenvalues --- 0.12867 0.13404 0.14913 0.15979 0.16000 Eigenvalues --- 0.16031 0.16079 0.16460 0.20566 0.21969 Eigenvalues --- 0.22469 0.28128 0.28239 0.29829 0.36205 Eigenvalues --- 0.37104 0.37161 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37343 0.38028 0.51007 Eigenvalues --- 0.54193 0.71206 RFO step: Lambda=-3.11872243D-04 EMin= 1.50404861D-03 Quartic linear search produced a step of 0.12176. Iteration 1 RMS(Cart)= 0.05034091 RMS(Int)= 0.00115953 Iteration 2 RMS(Cart)= 0.00164491 RMS(Int)= 0.00001192 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00001187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 -0.00014 0.00002 -0.00069 -0.00068 2.05594 R2 2.05480 -0.00106 0.00022 -0.00195 -0.00173 2.05306 R3 2.51453 0.00192 -0.00041 0.00273 0.00232 2.51685 R4 2.06534 -0.00067 0.00022 -0.00166 -0.00143 2.06390 R5 2.83997 0.00092 -0.00006 0.00564 0.00558 2.84555 R6 2.07486 -0.00072 0.00039 -0.00227 -0.00189 2.07297 R7 2.08183 -0.00137 0.00073 -0.00214 -0.00141 2.08043 R8 2.92407 -0.00388 0.00037 -0.00885 -0.00848 2.91559 R9 2.08132 -0.00069 0.00070 -0.00111 -0.00041 2.08091 R10 2.08461 -0.00175 0.00043 -0.00388 -0.00345 2.08116 R11 2.85090 -0.00173 -0.00046 -0.00116 -0.00162 2.84927 R12 2.06424 -0.00077 0.00032 -0.00159 -0.00127 2.06297 R13 2.51353 0.00281 -0.00063 0.00401 0.00338 2.51691 R14 2.05426 -0.00067 0.00025 -0.00114 -0.00089 2.05337 R15 2.05225 -0.00036 -0.00013 -0.00099 -0.00112 2.05114 A1 2.02660 0.00079 -0.00070 0.00537 0.00463 2.03123 A2 2.12533 -0.00002 -0.00007 -0.00041 -0.00052 2.12482 A3 2.13120 -0.00076 0.00076 -0.00479 -0.00407 2.12713 A4 2.07039 0.00081 -0.00042 0.00188 0.00143 2.07182 A5 2.20584 -0.00208 0.00162 -0.00595 -0.00436 2.20148 A6 2.00689 0.00127 -0.00118 0.00405 0.00285 2.00974 A7 1.92303 -0.00004 -0.00033 -0.00045 -0.00081 1.92222 A8 1.89912 -0.00006 -0.00084 -0.00628 -0.00712 1.89200 A9 1.99382 -0.00004 0.00152 0.00268 0.00419 1.99802 A10 1.84777 0.00033 -0.00032 0.00413 0.00381 1.85158 A11 1.92573 -0.00004 0.00042 0.00152 0.00193 1.92766 A12 1.86760 -0.00012 -0.00060 -0.00164 -0.00223 1.86536 A13 1.89704 0.00137 -0.00094 -0.00021 -0.00116 1.89588 A14 1.89028 0.00094 0.00049 0.00556 0.00606 1.89634 A15 2.06456 -0.00402 0.00347 -0.00986 -0.00640 2.05816 A16 1.82347 -0.00040 -0.00053 0.00339 0.00284 1.82630 A17 1.89256 0.00112 -0.00090 0.00214 0.00122 1.89379 A18 1.88111 0.00136 -0.00201 0.00055 -0.00146 1.87965 A19 1.99274 0.00051 -0.00106 0.00123 0.00017 1.99291 A20 2.23679 -0.00281 0.00198 -0.00928 -0.00730 2.22949 A21 2.05345 0.00230 -0.00091 0.00812 0.00720 2.06066 A22 2.11490 -0.00016 -0.00018 -0.00184 -0.00202 2.11288 A23 2.14710 -0.00106 0.00079 -0.00596 -0.00518 2.14192 A24 2.02110 0.00123 -0.00062 0.00771 0.00708 2.02818 D1 -3.12842 -0.00046 0.00173 -0.02169 -0.01995 3.13481 D2 0.00030 -0.00058 -0.00265 -0.02391 -0.02657 -0.02627 D3 0.00162 -0.00017 0.00043 -0.00322 -0.00279 -0.00117 D4 3.13034 -0.00030 -0.00396 -0.00544 -0.00940 3.12094 D5 0.08348 0.00031 0.03241 0.06145 0.09386 0.17734 D6 -1.93512 -0.00003 0.03347 0.06033 0.09379 -1.84133 D7 2.26266 0.00019 0.03385 0.06515 0.09899 2.36165 D8 -3.07058 0.00018 0.02815 0.05929 0.08744 -2.98314 D9 1.19400 -0.00016 0.02922 0.05817 0.08738 1.28138 D10 -0.89141 0.00006 0.02959 0.06298 0.09258 -0.79883 D11 0.94640 -0.00030 0.00005 -0.02026 -0.02022 0.92618 D12 2.91773 0.00039 -0.00080 -0.01359 -0.01440 2.90333 D13 -1.22028 0.00006 -0.00056 -0.01540 -0.01597 -1.23625 D14 3.12414 -0.00042 0.00108 -0.01760 -0.01651 3.10763 D15 -1.18772 0.00027 0.00023 -0.01093 -0.01069 -1.19841 D16 0.95746 -0.00006 0.00047 -0.01274 -0.01226 0.94520 D17 -1.15666 -0.00012 0.00059 -0.01286 -0.01227 -1.16893 D18 0.81466 0.00057 -0.00026 -0.00618 -0.00645 0.80821 D19 2.95984 0.00024 -0.00003 -0.00799 -0.00802 2.95182 D20 3.00704 0.00042 0.02775 0.01836 0.04611 3.05315 D21 -0.15656 0.00044 0.02796 0.02272 0.05068 -0.10587 D22 0.83815 0.00065 0.02717 0.02435 0.05153 0.88968 D23 -2.32545 0.00067 0.02738 0.02872 0.05610 -2.26935 D24 -1.12637 -0.00011 0.02926 0.01911 0.04836 -1.07801 D25 1.99321 -0.00008 0.02948 0.02347 0.05294 2.04615 D26 -3.11529 -0.00003 -0.00039 -0.00793 -0.00833 -3.12362 D27 0.04118 0.00004 0.00020 -0.00048 -0.00029 0.04090 D28 0.00363 -0.00003 -0.00017 -0.00352 -0.00368 -0.00005 D29 -3.12308 0.00004 0.00041 0.00394 0.00436 -3.11872 Item Value Threshold Converged? Maximum Force 0.004018 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.189423 0.001800 NO RMS Displacement 0.050336 0.001200 NO Predicted change in Energy=-1.981574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.926591 2.803147 -2.351619 2 1 0 -4.009492 2.906396 -2.333796 3 1 0 -2.503258 2.306362 -3.220141 4 6 0 -2.163085 3.256134 -1.358793 5 1 0 -1.081409 3.120366 -1.424948 6 6 0 -2.643344 3.977832 -0.127561 7 1 0 -3.737270 3.927717 -0.063061 8 1 0 -2.392349 5.044844 -0.230020 9 6 0 -2.002941 3.491462 1.189162 10 1 0 -0.907645 3.520902 1.079434 11 1 0 -2.223259 4.225413 1.980136 12 6 0 -2.395835 2.130153 1.704764 13 1 0 -1.843415 1.810846 2.590559 14 6 0 -3.328414 1.312496 1.219304 15 1 0 -3.534631 0.355083 1.689973 16 1 0 -3.907632 1.544650 0.331194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087957 0.000000 3 H 1.086433 1.847807 0.000000 4 C 1.331857 2.117113 2.117168 0.000000 5 H 2.089030 3.073346 2.430427 1.092169 0.000000 6 C 2.531116 2.807455 3.518165 1.505798 2.204111 7 H 2.675697 2.504683 3.757490 2.146626 3.091949 8 H 3.132380 3.407930 4.056157 2.127481 2.617257 9 C 3.723444 4.096313 4.593117 2.563805 2.796516 10 H 4.045176 4.652871 4.744200 2.755210 2.542155 11 H 4.613201 4.851849 5.550138 3.477293 3.757599 12 C 4.145946 4.417738 4.929226 3.272214 3.536005 13 H 5.155876 5.490117 5.869000 4.217633 4.291829 14 C 3.890371 3.953340 4.623561 3.432536 3.912734 15 H 4.764158 4.788048 5.383348 4.426309 4.834027 16 H 3.121497 2.994478 3.894156 2.971309 3.681637 6 7 8 9 10 6 C 0.000000 7 H 1.096970 0.000000 8 H 1.100914 1.756320 0.000000 9 C 1.542865 2.183181 2.139792 0.000000 10 H 2.162932 3.078566 2.498282 1.101172 0.000000 11 H 2.163367 2.560372 2.363228 1.101301 1.743112 12 C 2.613923 2.855852 3.498403 1.507771 2.130711 13 H 3.567057 3.887098 4.326169 2.194045 2.466467 14 C 3.063883 2.941259 4.111834 2.550623 3.279748 15 H 4.149956 3.984709 5.194713 3.526154 4.158873 16 H 2.780154 2.421460 3.855179 2.855527 3.669518 11 12 13 14 15 11 H 0.000000 12 C 2.120312 0.000000 13 H 2.519331 1.091676 0.000000 14 C 3.207073 1.331893 2.081806 0.000000 15 H 4.096747 2.109016 2.406348 1.086598 0.000000 16 H 3.569679 2.124862 3.071902 1.085416 1.844039 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 2.298710 0.757660 -0.041954 2 1 0 2.326691 1.156051 0.970050 3 1 0 2.990251 1.199432 -0.753955 4 6 0 1.457339 -0.214625 -0.389230 5 1 0 1.466881 -0.573003 -1.420882 6 6 0 0.479955 -0.910249 0.520856 7 1 0 0.421012 -0.386317 1.482815 8 1 0 0.868356 -1.915814 0.744450 9 6 0 -0.929494 -1.097447 -0.078181 10 1 0 -0.832791 -1.593455 -1.056549 11 1 0 -1.484323 -1.816448 0.544769 12 6 0 -1.793863 0.126577 -0.245525 13 1 0 -2.741739 -0.061298 -0.753454 14 6 0 -1.537986 1.367584 0.164799 15 1 0 -2.250835 2.170851 -0.000436 16 1 0 -0.611468 1.642999 0.658601 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6307232 2.3227915 1.8218212 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8492132324 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= 140 RedAO= T EigKep= 3.43D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001639 -0.001873 0.005447 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=50194181. 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) = -234.624022925 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.001424056 -0.000668636 -0.000485560 2 1 0.000007211 0.000170327 0.000098541 3 1 0.000138829 0.000511056 0.000363752 4 6 0.002180803 -0.000804663 0.001043070 5 1 -0.000297852 0.000216365 -0.000259221 6 6 -0.000870675 0.000180064 0.001475069 7 1 0.000210676 -0.000007128 0.000021057 8 1 -0.000093375 -0.000733020 -0.000067305 9 6 0.000210029 0.001090323 -0.000564910 10 1 -0.000342834 -0.000092728 0.000252264 11 1 0.000224749 -0.000253282 -0.000782601 12 6 0.000919607 0.000063025 0.000247095 13 1 -0.000329854 0.000570817 -0.000070971 14 6 -0.000957309 -0.001225896 -0.001450071 15 1 0.000135097 0.000476701 0.000091466 16 1 0.000288954 0.000506676 0.000088325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180803 RMS 0.000682541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002997365 RMS 0.000708993 Search for a local minimum. Step number 7 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 6 7 DE= -2.26D-04 DEPred=-1.98D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 2.4000D+00 7.9628D-01 Trust test= 1.14D+00 RLast= 2.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00239 0.00607 0.01245 0.01538 Eigenvalues --- 0.02616 0.02684 0.02723 0.03039 0.03415 Eigenvalues --- 0.04543 0.05180 0.05478 0.09473 0.10103 Eigenvalues --- 0.13039 0.13364 0.14455 0.15954 0.15988 Eigenvalues --- 0.16025 0.16040 0.16263 0.20306 0.21672 Eigenvalues --- 0.22173 0.27782 0.28164 0.29884 0.36033 Eigenvalues --- 0.37072 0.37163 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37340 0.37822 0.46738 Eigenvalues --- 0.54027 0.57650 RFO step: Lambda=-1.05293089D-04 EMin= 1.63365254D-03 Quartic linear search produced a step of 0.36836. Iteration 1 RMS(Cart)= 0.02844710 RMS(Int)= 0.00041870 Iteration 2 RMS(Cart)= 0.00053794 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05594 0.00001 -0.00025 0.00034 0.00009 2.05603 R2 2.05306 -0.00047 -0.00064 -0.00003 -0.00067 2.05239 R3 2.51685 0.00075 0.00085 0.00012 0.00097 2.51782 R4 2.06390 -0.00031 -0.00053 0.00028 -0.00025 2.06365 R5 2.84555 -0.00015 0.00206 -0.00045 0.00161 2.84715 R6 2.07297 -0.00021 -0.00069 0.00054 -0.00016 2.07282 R7 2.08043 -0.00073 -0.00052 -0.00015 -0.00067 2.07976 R8 2.91559 -0.00216 -0.00312 -0.00429 -0.00742 2.90818 R9 2.08091 -0.00037 -0.00015 0.00058 0.00043 2.08134 R10 2.08116 -0.00078 -0.00127 -0.00023 -0.00150 2.07966 R11 2.84927 -0.00074 -0.00060 -0.00090 -0.00149 2.84778 R12 2.06297 -0.00039 -0.00047 0.00008 -0.00039 2.06258 R13 2.51691 0.00098 0.00124 0.00015 0.00139 2.51831 R14 2.05337 -0.00041 -0.00033 -0.00012 -0.00045 2.05292 R15 2.05114 -0.00012 -0.00041 0.00025 -0.00016 2.05098 A1 2.03123 0.00034 0.00171 0.00041 0.00208 2.03331 A2 2.12482 0.00000 -0.00019 0.00171 0.00148 2.12630 A3 2.12713 -0.00033 -0.00150 -0.00203 -0.00357 2.12356 A4 2.07182 0.00065 0.00053 0.00006 0.00053 2.07235 A5 2.20148 -0.00163 -0.00161 -0.00142 -0.00308 2.19840 A6 2.00974 0.00098 0.00105 0.00108 0.00207 2.01181 A7 1.92222 0.00009 -0.00030 0.00056 0.00025 1.92247 A8 1.89200 0.00025 -0.00262 -0.00232 -0.00495 1.88705 A9 1.99802 -0.00066 0.00154 0.00254 0.00408 2.00210 A10 1.85158 -0.00006 0.00140 -0.00293 -0.00153 1.85005 A11 1.92766 0.00005 0.00071 0.00021 0.00092 1.92858 A12 1.86536 0.00038 -0.00082 0.00145 0.00064 1.86600 A13 1.89588 0.00136 -0.00043 0.00344 0.00301 1.89889 A14 1.89634 0.00030 0.00223 -0.00145 0.00078 1.89712 A15 2.05816 -0.00300 -0.00236 -0.00340 -0.00575 2.05241 A16 1.82630 -0.00042 0.00105 -0.00328 -0.00224 1.82406 A17 1.89379 0.00057 0.00045 0.00071 0.00116 1.89494 A18 1.87965 0.00143 -0.00054 0.00387 0.00334 1.88299 A19 1.99291 0.00050 0.00006 -0.00075 -0.00071 1.99221 A20 2.22949 -0.00167 -0.00269 -0.00202 -0.00473 2.22476 A21 2.06066 0.00117 0.00265 0.00257 0.00520 2.06586 A22 2.11288 0.00005 -0.00074 0.00091 0.00015 2.11303 A23 2.14192 -0.00061 -0.00191 -0.00256 -0.00449 2.13743 A24 2.02818 0.00056 0.00261 0.00190 0.00449 2.03267 D1 3.13481 0.00018 -0.00735 0.01830 0.01094 -3.13743 D2 -0.02627 0.00001 -0.00979 0.00042 -0.00936 -0.03563 D3 -0.00117 -0.00017 -0.00103 0.00033 -0.00070 -0.00187 D4 3.12094 -0.00034 -0.00346 -0.01755 -0.02101 3.09993 D5 0.17734 0.00014 0.03457 0.00424 0.03882 0.21616 D6 -1.84133 0.00002 0.03455 0.00875 0.04330 -1.79803 D7 2.36165 -0.00022 0.03647 0.00694 0.04341 2.40506 D8 -2.98314 -0.00002 0.03221 -0.01309 0.01912 -2.96402 D9 1.28138 -0.00014 0.03219 -0.00858 0.02360 1.30498 D10 -0.79883 -0.00038 0.03410 -0.01039 0.02371 -0.77512 D11 0.92618 0.00009 -0.00745 0.00577 -0.00168 0.92451 D12 2.90333 0.00045 -0.00530 0.00294 -0.00236 2.90097 D13 -1.23625 0.00042 -0.00588 0.00443 -0.00146 -1.23771 D14 3.10763 -0.00025 -0.00608 0.00867 0.00259 3.11022 D15 -1.19841 0.00011 -0.00394 0.00584 0.00191 -1.19651 D16 0.94520 0.00008 -0.00452 0.00732 0.00280 0.94800 D17 -1.16893 -0.00008 -0.00452 0.00612 0.00160 -1.16733 D18 0.80821 0.00028 -0.00237 0.00329 0.00092 0.80913 D19 2.95182 0.00025 -0.00295 0.00477 0.00182 2.95364 D20 3.05315 0.00051 0.01699 0.03168 0.04866 3.10182 D21 -0.10587 0.00050 0.01867 0.01781 0.03649 -0.06939 D22 0.88968 0.00044 0.01898 0.02897 0.04794 0.93762 D23 -2.26935 0.00042 0.02067 0.01509 0.03577 -2.23359 D24 -1.07801 -0.00007 0.01782 0.03051 0.04832 -1.02969 D25 2.04615 -0.00008 0.01950 0.01664 0.03614 2.08229 D26 -3.12362 0.00015 -0.00307 0.01290 0.00984 -3.11378 D27 0.04090 -0.00005 -0.00011 -0.00052 -0.00061 0.04029 D28 -0.00005 0.00013 -0.00136 -0.00148 -0.00284 -0.00289 D29 -3.11872 -0.00007 0.00160 -0.01489 -0.01330 -3.13202 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.098313 0.001800 NO RMS Displacement 0.028417 0.001200 NO Predicted change in Energy=-7.109182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938759 2.815661 -2.358601 2 1 0 -4.018511 2.949170 -2.350277 3 1 0 -2.517516 2.327764 -3.232713 4 6 0 -2.171231 3.234187 -1.353140 5 1 0 -1.092291 3.077660 -1.415852 6 6 0 -2.644760 3.964264 -0.123202 7 1 0 -3.738447 3.917574 -0.053705 8 1 0 -2.393370 5.029412 -0.239382 9 6 0 -2.000524 3.493118 1.192595 10 1 0 -0.905120 3.520408 1.081140 11 1 0 -2.216501 4.234719 1.976494 12 6 0 -2.395977 2.136789 1.716979 13 1 0 -1.876932 1.842787 2.631015 14 6 0 -3.306683 1.305909 1.210860 15 1 0 -3.528339 0.357083 1.691251 16 1 0 -3.855607 1.527299 0.301128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088006 0.000000 3 H 1.086077 1.848736 0.000000 4 C 1.332372 2.118480 2.115257 0.000000 5 H 2.089705 3.074479 2.427879 1.092038 0.000000 6 C 2.530362 2.806683 3.516160 1.506648 2.206167 7 H 2.676986 2.508084 3.758226 2.147490 3.092417 8 H 3.112753 3.379995 4.034147 2.124296 2.624162 9 C 3.735000 4.113404 4.605289 2.564557 2.793115 10 H 4.057607 4.668419 4.757263 2.758746 2.542839 11 H 4.618272 4.860126 5.555442 3.477007 3.756414 12 C 4.167233 4.453667 4.954866 3.268092 3.521287 13 H 5.193287 5.533870 5.918519 4.230378 4.303221 14 C 3.893042 3.986064 4.627345 3.403176 3.865521 15 H 4.774254 4.826296 5.399145 4.403156 4.794785 16 H 3.094292 3.013005 3.862546 2.913279 3.603825 6 7 8 9 10 6 C 0.000000 7 H 1.096887 0.000000 8 H 1.100560 1.754961 0.000000 9 C 1.538941 2.180322 2.136605 0.000000 10 H 2.161896 3.077882 2.497150 1.101398 0.000000 11 H 2.159925 2.557071 2.360704 1.100507 1.741155 12 C 2.605346 2.847586 3.492079 1.506981 2.131043 13 H 3.560329 3.870104 4.319776 2.192698 2.482125 14 C 3.047084 2.933657 4.099002 2.547601 3.269302 15 H 4.133365 3.970657 5.181327 3.523861 4.154532 16 H 2.754089 2.419308 3.833416 2.846136 3.645035 11 12 13 14 15 11 H 0.000000 12 C 2.121526 0.000000 13 H 2.503008 1.091470 0.000000 14 C 3.217549 1.332630 2.085489 0.000000 15 H 4.103455 2.109564 2.411974 1.086359 0.000000 16 H 3.581012 2.122883 3.072957 1.085332 1.846335 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 2.317109 0.732467 -0.032105 2 1 0 2.370175 1.100400 0.990424 3 1 0 3.017220 1.166175 -0.740133 4 6 0 1.444243 -0.205764 -0.396856 5 1 0 1.437347 -0.540906 -1.436172 6 6 0 0.468122 -0.907173 0.511550 7 1 0 0.414022 -0.391588 1.478198 8 1 0 0.861397 -1.912540 0.725569 9 6 0 -0.940576 -1.093865 -0.079260 10 1 0 -0.851356 -1.583787 -1.061652 11 1 0 -1.490184 -1.817911 0.541066 12 6 0 -1.802001 0.133248 -0.231344 13 1 0 -2.773255 -0.057297 -0.691415 14 6 0 -1.517721 1.376354 0.155665 15 1 0 -2.230927 2.183858 0.016201 16 1 0 -0.569499 1.641995 0.612015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6850839 2.3190782 1.8214056 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0130558878 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= 140 RedAO= T EigKep= 3.39D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001765 -0.001093 0.004020 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=50194181. 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) = -234.624100909 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000672775 -0.000158198 -0.000300436 2 1 0.000086456 -0.000038173 0.000204291 3 1 -0.000085399 -0.000021205 0.000228191 4 6 0.001310784 0.000064153 0.000482839 5 1 -0.000317959 -0.000061887 -0.000033131 6 6 -0.000670088 0.000809100 0.000011125 7 1 0.000169097 -0.000145791 0.000050328 8 1 -0.000041242 -0.000385130 -0.000068457 9 6 0.000865335 0.000325281 -0.000182111 10 1 -0.000298462 -0.000109331 0.000073812 11 1 -0.000098700 -0.000229251 -0.000312924 12 6 -0.000264873 0.000233328 0.000836007 13 1 -0.000057597 -0.000108479 -0.000328136 14 6 -0.000457974 -0.000344069 -0.000578742 15 1 0.000198176 0.000212784 -0.000136964 16 1 0.000335220 -0.000043130 0.000054307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310784 RMS 0.000382835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001418383 RMS 0.000375293 Search for a local minimum. Step number 8 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 6 7 8 DE= -7.80D-05 DEPred=-7.11D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.4000D+00 4.1277D-01 Trust test= 1.10D+00 RLast= 1.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00177 0.00241 0.00606 0.01248 0.01701 Eigenvalues --- 0.02647 0.02713 0.02726 0.03185 0.03437 Eigenvalues --- 0.04535 0.05212 0.05819 0.09391 0.10060 Eigenvalues --- 0.12977 0.13100 0.13923 0.15941 0.15992 Eigenvalues --- 0.16020 0.16049 0.16439 0.19694 0.21340 Eigenvalues --- 0.22320 0.27584 0.28190 0.30702 0.33423 Eigenvalues --- 0.36963 0.37163 0.37220 0.37230 0.37230 Eigenvalues --- 0.37231 0.37277 0.37360 0.37490 0.39589 Eigenvalues --- 0.54008 0.55749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.84465272D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10899 -0.10899 Iteration 1 RMS(Cart)= 0.01015829 RMS(Int)= 0.00004582 Iteration 2 RMS(Cart)= 0.00006535 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05603 -0.00009 0.00001 -0.00032 -0.00031 2.05572 R2 2.05239 -0.00021 -0.00007 -0.00040 -0.00048 2.05191 R3 2.51782 0.00036 0.00011 0.00055 0.00066 2.51847 R4 2.06365 -0.00030 -0.00003 -0.00060 -0.00063 2.06303 R5 2.84715 -0.00027 0.00018 0.00013 0.00030 2.84746 R6 2.07282 -0.00016 -0.00002 -0.00015 -0.00016 2.07265 R7 2.07976 -0.00037 -0.00007 -0.00085 -0.00092 2.07883 R8 2.90818 -0.00038 -0.00081 -0.00156 -0.00237 2.90581 R9 2.08134 -0.00031 0.00005 -0.00036 -0.00032 2.08102 R10 2.07966 -0.00036 -0.00016 -0.00093 -0.00110 2.07856 R11 2.84778 0.00006 -0.00016 -0.00002 -0.00018 2.84760 R12 2.06258 -0.00027 -0.00004 -0.00058 -0.00062 2.06196 R13 2.51831 0.00031 0.00015 0.00052 0.00067 2.51897 R14 2.05292 -0.00029 -0.00005 -0.00058 -0.00063 2.05229 R15 2.05098 -0.00022 -0.00002 -0.00056 -0.00057 2.05041 A1 2.03331 0.00012 0.00023 0.00098 0.00120 2.03451 A2 2.12630 -0.00023 0.00016 -0.00023 -0.00007 2.12623 A3 2.12356 0.00011 -0.00039 -0.00072 -0.00112 2.12245 A4 2.07235 0.00049 0.00006 0.00080 0.00085 2.07321 A5 2.19840 -0.00115 -0.00034 -0.00252 -0.00286 2.19553 A6 2.01181 0.00067 0.00023 0.00195 0.00216 2.01398 A7 1.92247 0.00010 0.00003 -0.00039 -0.00036 1.92211 A8 1.88705 0.00028 -0.00054 -0.00123 -0.00177 1.88528 A9 2.00210 -0.00069 0.00044 0.00029 0.00073 2.00283 A10 1.85005 -0.00003 -0.00017 0.00086 0.00069 1.85074 A11 1.92858 -0.00003 0.00010 -0.00068 -0.00058 1.92799 A12 1.86600 0.00044 0.00007 0.00125 0.00132 1.86732 A13 1.89889 0.00068 0.00033 0.00281 0.00314 1.90203 A14 1.89712 0.00012 0.00009 -0.00106 -0.00098 1.89614 A15 2.05241 -0.00142 -0.00063 -0.00322 -0.00385 2.04856 A16 1.82406 -0.00011 -0.00024 0.00075 0.00050 1.82457 A17 1.89494 0.00022 0.00013 0.00107 0.00120 1.89614 A18 1.88299 0.00064 0.00036 0.00006 0.00041 1.88340 A19 1.99221 0.00048 -0.00008 0.00134 0.00125 1.99346 A20 2.22476 -0.00072 -0.00052 -0.00262 -0.00315 2.22161 A21 2.06586 0.00025 0.00057 0.00153 0.00209 2.06795 A22 2.11303 -0.00003 0.00002 -0.00030 -0.00029 2.11274 A23 2.13743 -0.00011 -0.00049 -0.00144 -0.00194 2.13549 A24 2.03267 0.00014 0.00049 0.00168 0.00216 2.03483 D1 -3.13743 -0.00021 0.00119 -0.00620 -0.00501 3.14075 D2 -0.03563 0.00000 -0.00102 0.00126 0.00024 -0.03539 D3 -0.00187 0.00001 -0.00008 -0.00077 -0.00085 -0.00272 D4 3.09993 0.00022 -0.00229 0.00669 0.00440 3.10433 D5 0.21616 -0.00001 0.00423 -0.00872 -0.00449 0.21166 D6 -1.79803 -0.00018 0.00472 -0.00884 -0.00413 -1.80215 D7 2.40506 -0.00050 0.00473 -0.00974 -0.00501 2.40005 D8 -2.96402 0.00019 0.00208 -0.00150 0.00058 -2.96344 D9 1.30498 0.00002 0.00257 -0.00163 0.00095 1.30593 D10 -0.77512 -0.00030 0.00258 -0.00252 0.00007 -0.77505 D11 0.92451 0.00020 -0.00018 -0.00434 -0.00452 0.91999 D12 2.90097 0.00048 -0.00026 -0.00256 -0.00282 2.89815 D13 -1.23771 0.00039 -0.00016 -0.00576 -0.00591 -1.24362 D14 3.11022 -0.00023 0.00028 -0.00520 -0.00492 3.10530 D15 -1.19651 0.00005 0.00021 -0.00342 -0.00321 -1.19972 D16 0.94800 -0.00004 0.00031 -0.00662 -0.00631 0.94169 D17 -1.16733 -0.00004 0.00017 -0.00384 -0.00367 -1.17100 D18 0.80913 0.00024 0.00010 -0.00206 -0.00197 0.80717 D19 2.95364 0.00015 0.00020 -0.00526 -0.00506 2.94858 D20 3.10182 0.00015 0.00530 0.00365 0.00895 3.11077 D21 -0.06939 0.00046 0.00398 0.01399 0.01797 -0.05142 D22 0.93762 0.00011 0.00523 0.00135 0.00658 0.94420 D23 -2.23359 0.00042 0.00390 0.01170 0.01560 -2.21799 D24 -1.02969 -0.00018 0.00527 -0.00007 0.00519 -1.02449 D25 2.08229 0.00012 0.00394 0.01028 0.01422 2.09651 D26 -3.11378 -0.00027 0.00107 -0.00899 -0.00792 -3.12170 D27 0.04029 0.00004 -0.00007 -0.00229 -0.00236 0.03793 D28 -0.00289 0.00005 -0.00031 0.00173 0.00142 -0.00147 D29 -3.13202 0.00036 -0.00145 0.00843 0.00699 -3.12503 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.036125 0.001800 NO RMS Displacement 0.010146 0.001200 NO Predicted change in Energy=-2.131666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943145 2.811663 -2.351559 2 1 0 -4.023151 2.941116 -2.336520 3 1 0 -2.524934 2.321038 -3.225287 4 6 0 -2.170680 3.234510 -1.351239 5 1 0 -1.092261 3.078184 -1.417549 6 6 0 -2.643353 3.964035 -0.120448 7 1 0 -3.736768 3.915356 -0.049418 8 1 0 -2.393568 5.028788 -0.239041 9 6 0 -1.997761 3.494763 1.193886 10 1 0 -0.902365 3.517835 1.083058 11 1 0 -2.211919 4.238112 1.975811 12 6 0 -2.400353 2.140861 1.718835 13 1 0 -1.889229 1.846683 2.636879 14 6 0 -3.303962 1.309548 1.199937 15 1 0 -3.529085 0.359355 1.675233 16 1 0 -3.838034 1.531956 0.282011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087840 0.000000 3 H 1.085824 1.849069 0.000000 4 C 1.332719 2.118610 2.114706 0.000000 5 H 2.090259 3.074641 2.427702 1.091707 0.000000 6 C 2.528970 2.803780 3.514752 1.506809 2.207508 7 H 2.673542 2.502398 3.754535 2.147305 3.092904 8 H 3.111335 3.378363 4.033216 2.122758 2.624336 9 C 3.732365 4.107614 4.602676 2.564233 2.795185 10 H 4.057099 4.665343 4.756773 2.759474 2.546053 11 H 4.614713 4.853757 5.551988 3.475368 3.756855 12 C 4.160854 4.440697 4.948972 3.267135 3.525136 13 H 5.189068 5.521422 5.915582 4.232063 4.311628 14 C 3.872939 3.960527 4.605714 3.390914 3.856283 15 H 4.751021 4.796223 5.373232 4.389910 4.784918 16 H 3.061726 2.979380 3.827273 2.888990 3.580307 6 7 8 9 10 6 C 0.000000 7 H 1.096800 0.000000 8 H 1.100071 1.754957 0.000000 9 C 1.537686 2.178726 2.136160 0.000000 10 H 2.162998 3.078045 2.500923 1.101230 0.000000 11 H 2.157674 2.555560 2.358757 1.099927 1.740902 12 C 2.601149 2.839288 3.489047 1.506885 2.131722 13 H 3.557349 3.861216 4.318688 2.193211 2.486164 14 C 3.037453 2.922061 4.090504 2.545851 3.264638 15 H 4.123435 3.957612 5.172761 3.522418 4.150461 16 H 2.739388 2.408463 3.819138 2.840903 3.633669 11 12 13 14 15 11 H 0.000000 12 C 2.121322 0.000000 13 H 2.502013 1.091142 0.000000 14 C 3.220408 1.332984 2.086812 0.000000 15 H 4.107314 2.109432 2.413718 1.086027 0.000000 16 H 3.582805 2.121829 3.072832 1.085028 1.847028 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 2.312320 0.728216 -0.029679 2 1 0 2.359368 1.098004 0.992299 3 1 0 3.012905 1.162975 -0.736204 4 6 0 1.441895 -0.211531 -0.397617 5 1 0 1.437123 -0.545730 -1.436902 6 6 0 0.462326 -0.909441 0.510038 7 1 0 0.408280 -0.392445 1.475836 8 1 0 0.854154 -1.914661 0.724884 9 6 0 -0.945274 -1.092769 -0.081175 10 1 0 -0.859758 -1.579479 -1.065304 11 1 0 -1.495150 -1.816668 0.538055 12 6 0 -1.801874 0.138524 -0.225588 13 1 0 -2.777611 -0.045594 -0.677947 14 6 0 -1.500893 1.380643 0.153090 15 1 0 -2.206484 2.194695 0.015560 16 1 0 -0.543825 1.637054 0.595312 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6816727 2.3318305 1.8276889 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1976446955 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= 140 RedAO= T EigKep= 3.37D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000116 -0.000082 0.001825 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=50194181. 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) = -234.624128506 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0102 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 -0.000091475 -0.000212240 0.000029310 2 1 0.000025428 0.000066623 0.000107661 3 1 -0.000131649 -0.000021352 -0.000025467 4 6 0.000367789 -0.000313969 0.000390368 5 1 -0.000142602 0.000089956 -0.000054503 6 6 -0.000287578 0.001042076 -0.000701704 7 1 0.000164984 -0.000089573 0.000040091 8 1 -0.000033838 -0.000030697 0.000022580 9 6 0.000467342 0.000080110 0.000272184 10 1 -0.000228558 -0.000115948 -0.000034235 11 1 -0.000072114 -0.000003615 0.000004352 12 6 -0.000101172 -0.000166192 0.000173077 13 1 -0.000164489 -0.000149522 -0.000062730 14 6 0.000185099 -0.000081955 -0.000228014 15 1 -0.000029851 0.000076303 -0.000026614 16 1 0.000072686 -0.000170005 0.000093646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042076 RMS 0.000243369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621684 RMS 0.000211195 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -2.76D-05 DEPred=-2.13D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 2.4000D+00 1.1274D-01 Trust test= 1.29D+00 RLast= 3.76D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00155 0.00233 0.00605 0.01244 0.01679 Eigenvalues --- 0.02658 0.02705 0.02733 0.03387 0.03485 Eigenvalues --- 0.04705 0.05102 0.05357 0.09578 0.10028 Eigenvalues --- 0.12833 0.13586 0.14017 0.15938 0.16006 Eigenvalues --- 0.16020 0.16132 0.16750 0.19631 0.20971 Eigenvalues --- 0.23101 0.24548 0.28359 0.28509 0.34881 Eigenvalues --- 0.36885 0.37165 0.37195 0.37230 0.37230 Eigenvalues --- 0.37236 0.37247 0.37297 0.38005 0.39572 Eigenvalues --- 0.54052 0.55628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-8.08090972D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34611 -0.21113 -0.13499 Iteration 1 RMS(Cart)= 0.01692154 RMS(Int)= 0.00015719 Iteration 2 RMS(Cart)= 0.00022513 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05572 -0.00002 -0.00010 0.00009 -0.00001 2.05571 R2 2.05191 -0.00002 -0.00026 0.00015 -0.00011 2.05180 R3 2.51847 0.00008 0.00036 -0.00004 0.00032 2.51879 R4 2.06303 -0.00015 -0.00025 -0.00002 -0.00027 2.06276 R5 2.84746 -0.00017 0.00032 -0.00039 -0.00007 2.84738 R6 2.07265 -0.00016 -0.00008 0.00021 0.00013 2.07278 R7 2.07883 -0.00004 -0.00041 0.00015 -0.00026 2.07858 R8 2.90581 0.00038 -0.00182 0.00098 -0.00084 2.90496 R9 2.08102 -0.00023 -0.00005 0.00002 -0.00003 2.08099 R10 2.07856 0.00001 -0.00058 0.00037 -0.00022 2.07834 R11 2.84760 0.00043 -0.00026 0.00032 0.00006 2.84766 R12 2.06196 -0.00009 -0.00027 0.00007 -0.00019 2.06177 R13 2.51897 0.00002 0.00042 -0.00008 0.00034 2.51931 R14 2.05229 -0.00007 -0.00028 0.00006 -0.00022 2.05207 R15 2.05041 -0.00015 -0.00022 -0.00029 -0.00051 2.04990 A1 2.03451 0.00000 0.00070 -0.00044 0.00026 2.03477 A2 2.12623 -0.00027 0.00017 -0.00054 -0.00037 2.12586 A3 2.12245 0.00027 -0.00087 0.00098 0.00011 2.12255 A4 2.07321 0.00029 0.00037 0.00008 0.00045 2.07365 A5 2.19553 -0.00062 -0.00141 -0.00018 -0.00159 2.19394 A6 2.01398 0.00033 0.00103 0.00011 0.00113 2.01511 A7 1.92211 0.00006 -0.00009 -0.00064 -0.00073 1.92138 A8 1.88528 0.00035 -0.00128 0.00088 -0.00040 1.88488 A9 2.00283 -0.00059 0.00080 0.00051 0.00132 2.00415 A10 1.85074 -0.00005 0.00003 0.00049 0.00052 1.85126 A11 1.92799 0.00000 -0.00008 -0.00138 -0.00146 1.92654 A12 1.86732 0.00030 0.00054 0.00024 0.00078 1.86810 A13 1.90203 0.00022 0.00149 0.00032 0.00182 1.90384 A14 1.89614 -0.00003 -0.00023 -0.00083 -0.00106 1.89508 A15 2.04856 -0.00035 -0.00211 0.00166 -0.00045 2.04811 A16 1.82457 0.00001 -0.00013 -0.00007 -0.00020 1.82436 A17 1.89614 -0.00008 0.00057 -0.00107 -0.00049 1.89565 A18 1.88340 0.00026 0.00059 -0.00020 0.00039 1.88379 A19 1.99346 0.00019 0.00034 -0.00055 -0.00021 1.99324 A20 2.22161 0.00005 -0.00173 0.00154 -0.00019 2.22142 A21 2.06795 -0.00024 0.00142 -0.00100 0.00042 2.06837 A22 2.11274 -0.00005 -0.00008 -0.00027 -0.00035 2.11239 A23 2.13549 0.00015 -0.00128 0.00079 -0.00049 2.13500 A24 2.03483 -0.00010 0.00135 -0.00051 0.00084 2.03567 D1 3.14075 -0.00002 -0.00026 0.00006 -0.00020 3.14054 D2 -0.03539 0.00004 -0.00118 0.00045 -0.00073 -0.03612 D3 -0.00272 -0.00001 -0.00039 0.00060 0.00021 -0.00251 D4 3.10433 0.00005 -0.00131 0.00099 -0.00032 3.10401 D5 0.21166 0.00006 0.00369 -0.00772 -0.00404 0.20763 D6 -1.80215 -0.00011 0.00442 -0.00846 -0.00404 -1.80620 D7 2.40005 -0.00036 0.00413 -0.00971 -0.00558 2.39447 D8 -2.96344 0.00012 0.00278 -0.00734 -0.00456 -2.96800 D9 1.30593 -0.00004 0.00351 -0.00808 -0.00457 1.30136 D10 -0.77505 -0.00029 0.00322 -0.00933 -0.00611 -0.78116 D11 0.91999 0.00025 -0.00179 0.00574 0.00395 0.92394 D12 2.89815 0.00036 -0.00129 0.00539 0.00410 2.90225 D13 -1.24362 0.00043 -0.00224 0.00565 0.00341 -1.24021 D14 3.10530 -0.00014 -0.00135 0.00414 0.00279 3.10809 D15 -1.19972 -0.00003 -0.00086 0.00379 0.00293 -1.19679 D16 0.94169 0.00005 -0.00181 0.00405 0.00225 0.94394 D17 -1.17100 -0.00004 -0.00105 0.00415 0.00309 -1.16791 D18 0.80717 0.00007 -0.00056 0.00379 0.00324 0.81040 D19 2.94858 0.00015 -0.00151 0.00405 0.00255 2.95113 D20 3.11077 0.00010 0.00967 0.01754 0.02720 3.13797 D21 -0.05142 0.00021 0.01115 0.01723 0.02838 -0.02304 D22 0.94420 0.00013 0.00875 0.01675 0.02550 0.96969 D23 -2.21799 0.00024 0.01023 0.01645 0.02667 -2.19132 D24 -1.02449 0.00003 0.00832 0.01746 0.02578 -0.99871 D25 2.09651 0.00014 0.00980 0.01716 0.02696 2.12347 D26 -3.12170 -0.00002 -0.00141 0.00136 -0.00005 -3.12175 D27 0.03793 0.00001 -0.00090 0.00064 -0.00026 0.03767 D28 -0.00147 0.00009 0.00011 0.00105 0.00116 -0.00031 D29 -3.12503 0.00013 0.00062 0.00033 0.00095 -3.12408 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.066753 0.001800 NO RMS Displacement 0.016902 0.001200 NO Predicted change in Energy=-1.748800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.952734 2.809253 -2.344313 2 1 0 -4.032151 2.942714 -2.323415 3 1 0 -2.541161 2.314463 -3.218774 4 6 0 -2.173275 3.232164 -1.349237 5 1 0 -1.095882 3.071942 -1.420436 6 6 0 -2.638836 3.967361 -0.119157 7 1 0 -3.732513 3.925616 -0.046688 8 1 0 -2.382105 5.029971 -0.240838 9 6 0 -1.996774 3.496677 1.195879 10 1 0 -0.900998 3.514251 1.088005 11 1 0 -2.209191 4.242173 1.976072 12 6 0 -2.406695 2.145222 1.721551 13 1 0 -1.917757 1.861065 2.654590 14 6 0 -3.292419 1.305125 1.185776 15 1 0 -3.525365 0.357973 1.663102 16 1 0 -3.802710 1.517833 0.252471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087837 0.000000 3 H 1.085768 1.849167 0.000000 4 C 1.332886 2.118543 2.114872 0.000000 5 H 2.090563 3.074695 2.428297 1.091566 0.000000 6 C 2.528055 2.801782 3.514148 1.506771 2.208123 7 H 2.670843 2.497873 3.751969 2.146796 3.093180 8 H 3.111561 3.378820 4.033285 2.122326 2.622918 9 C 3.730867 4.103056 4.602515 2.564904 2.799483 10 H 4.060474 4.665679 4.762139 2.763767 2.554582 11 H 4.612141 4.847408 5.550919 3.475498 3.761006 12 C 4.155760 4.431687 4.945051 3.265833 3.528331 13 H 5.192232 5.515538 5.923732 4.239791 4.329843 14 C 3.852184 3.942503 4.580744 3.375241 3.839109 15 H 4.732447 4.778079 5.350628 4.377591 4.772444 16 H 3.022171 2.952646 3.778316 2.856477 3.541298 6 7 8 9 10 6 C 0.000000 7 H 1.096870 0.000000 8 H 1.099935 1.755248 0.000000 9 C 1.537240 2.177327 2.136264 0.000000 10 H 2.163938 3.078023 2.501381 1.101213 0.000000 11 H 2.156409 2.551916 2.359071 1.099813 1.740662 12 C 2.600439 2.838004 3.489033 1.506917 2.131372 13 H 3.556699 3.853908 4.317532 2.193013 2.494196 14 C 3.036037 2.929100 4.091256 2.545918 3.257099 15 H 4.121900 3.961612 5.172968 3.522265 4.144892 16 H 2.737316 2.427312 3.820548 2.840290 3.619908 11 12 13 14 15 11 H 0.000000 12 C 2.121555 0.000000 13 H 2.492989 1.091040 0.000000 14 C 3.228653 1.333163 2.087146 0.000000 15 H 4.113061 2.109288 2.413864 1.085910 0.000000 16 H 3.596127 2.121478 3.072626 1.084758 1.847180 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 2.307727 0.724388 -0.022592 2 1 0 2.353523 1.084506 1.002888 3 1 0 3.008376 1.166313 -0.724507 4 6 0 1.437945 -0.212474 -0.399890 5 1 0 1.433631 -0.537204 -1.442026 6 6 0 0.459487 -0.918563 0.502560 7 1 0 0.409693 -0.411786 1.474065 8 1 0 0.850160 -1.926711 0.704723 9 6 0 -0.950875 -1.091406 -0.084050 10 1 0 -0.873392 -1.570220 -1.072687 11 1 0 -1.500089 -1.818167 0.532204 12 6 0 -1.802960 0.144686 -0.213765 13 1 0 -2.791429 -0.035982 -0.638800 14 6 0 -1.483145 1.387451 0.147589 15 1 0 -2.186865 2.205124 0.023533 16 1 0 -0.512683 1.639622 0.561490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6713102 2.3448454 1.8313238 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3128441585 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= 140 RedAO= T EigKep= 3.37D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001844 -0.000488 0.001861 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=50194181. 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) = -234.624150380 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0102 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 0.000084132 -0.000172646 0.000065881 2 1 0.000031658 0.000086728 0.000076432 3 1 -0.000128640 -0.000045148 -0.000062436 4 6 0.000115423 -0.000240606 0.000192230 5 1 -0.000070928 0.000073440 -0.000022581 6 6 -0.000314940 0.000918917 -0.000879831 7 1 0.000194189 -0.000099650 0.000026750 8 1 -0.000004547 0.000051862 0.000055037 9 6 0.000452785 -0.000005988 0.000484165 10 1 -0.000149996 -0.000048268 -0.000125678 11 1 -0.000086020 -0.000034014 0.000068041 12 6 -0.000270249 -0.000160904 0.000080942 13 1 -0.000089272 -0.000215122 -0.000035217 14 6 0.000296401 0.000093898 0.000035845 15 1 -0.000013189 -0.000034825 -0.000020781 16 1 -0.000046808 -0.000167674 0.000061200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918917 RMS 0.000239663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684377 RMS 0.000178393 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -2.19D-05 DEPred=-1.75D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 2.4000D+00 2.0244D-01 Trust test= 1.25D+00 RLast= 6.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00196 0.00224 0.00524 0.01234 0.01659 Eigenvalues --- 0.02643 0.02706 0.02767 0.03382 0.03532 Eigenvalues --- 0.04240 0.04652 0.05267 0.09656 0.10029 Eigenvalues --- 0.12935 0.13513 0.13701 0.15819 0.16005 Eigenvalues --- 0.16023 0.16168 0.16251 0.18685 0.20761 Eigenvalues --- 0.22551 0.23619 0.28132 0.28493 0.35654 Eigenvalues --- 0.36791 0.37163 0.37188 0.37230 0.37230 Eigenvalues --- 0.37235 0.37243 0.37295 0.37930 0.40493 Eigenvalues --- 0.54048 0.55492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.32446792D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89273 -1.02202 -0.13815 0.26744 Iteration 1 RMS(Cart)= 0.01305761 RMS(Int)= 0.00004647 Iteration 2 RMS(Cart)= 0.00008044 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05571 -0.00002 0.00001 -0.00008 -0.00006 2.05565 R2 2.05180 0.00002 0.00015 -0.00020 -0.00005 2.05175 R3 2.51879 -0.00001 -0.00006 0.00022 0.00015 2.51894 R4 2.06276 -0.00008 -0.00009 -0.00026 -0.00035 2.06241 R5 2.84738 -0.00005 -0.00053 0.00036 -0.00017 2.84722 R6 2.07278 -0.00019 0.00018 -0.00068 -0.00050 2.07229 R7 2.07858 0.00004 0.00007 -0.00034 -0.00027 2.07831 R8 2.90496 0.00068 0.00154 0.00092 0.00245 2.90742 R9 2.08099 -0.00014 -0.00010 -0.00041 -0.00051 2.08048 R10 2.07834 0.00004 0.00035 -0.00052 -0.00017 2.07818 R11 2.84766 0.00051 0.00048 0.00107 0.00155 2.84921 R12 2.06177 -0.00001 0.00001 -0.00018 -0.00017 2.06159 R13 2.51931 -0.00012 -0.00016 0.00016 0.00000 2.51931 R14 2.05207 0.00002 0.00000 -0.00001 0.00000 2.05207 R15 2.04990 -0.00006 -0.00034 -0.00002 -0.00036 2.04954 A1 2.03477 -0.00003 -0.00048 0.00059 0.00011 2.03488 A2 2.12586 -0.00025 -0.00072 -0.00110 -0.00182 2.12404 A3 2.12255 0.00027 0.00120 0.00051 0.00170 2.12426 A4 2.07365 0.00018 0.00015 0.00081 0.00096 2.07462 A5 2.19394 -0.00034 -0.00023 -0.00196 -0.00218 2.19177 A6 2.01511 0.00017 0.00017 0.00105 0.00123 2.01634 A7 1.92138 0.00006 -0.00067 -0.00065 -0.00133 1.92005 A8 1.88488 0.00028 0.00119 0.00162 0.00282 1.88770 A9 2.00415 -0.00047 -0.00001 -0.00192 -0.00193 2.00221 A10 1.85126 -0.00003 0.00078 0.00124 0.00202 1.85329 A11 1.92654 0.00002 -0.00147 -0.00067 -0.00214 1.92439 A12 1.86810 0.00018 0.00036 0.00075 0.00110 1.86920 A13 1.90384 -0.00009 0.00041 -0.00099 -0.00058 1.90326 A14 1.89508 -0.00001 -0.00103 0.00073 -0.00030 1.89478 A15 2.04811 0.00011 0.00164 -0.00135 0.00029 2.04840 A16 1.82436 0.00008 0.00035 0.00106 0.00142 1.82578 A17 1.89565 -0.00007 -0.00091 0.00015 -0.00076 1.89489 A18 1.88379 -0.00001 -0.00060 0.00070 0.00010 1.88389 A19 1.99324 0.00008 -0.00016 0.00072 0.00055 1.99379 A20 2.22142 0.00032 0.00150 -0.00005 0.00145 2.22286 A21 2.06837 -0.00039 -0.00128 -0.00065 -0.00194 2.06644 A22 2.11239 -0.00008 -0.00031 -0.00057 -0.00089 2.11150 A23 2.13500 0.00022 0.00101 0.00024 0.00125 2.13625 A24 2.03567 -0.00014 -0.00072 0.00037 -0.00035 2.03532 D1 3.14054 0.00002 -0.00246 0.00500 0.00254 -3.14010 D2 -0.03612 0.00006 0.00182 0.00141 0.00323 -0.03289 D3 -0.00251 0.00000 0.00049 0.00008 0.00056 -0.00194 D4 3.10401 0.00004 0.00476 -0.00351 0.00125 3.10527 D5 0.20763 0.00006 -0.01341 -0.00314 -0.01655 0.19108 D6 -1.80620 -0.00009 -0.01466 -0.00517 -0.01983 -1.82602 D7 2.39447 -0.00022 -0.01595 -0.00607 -0.02201 2.37246 D8 -2.96800 0.00011 -0.00926 -0.00662 -0.01588 -2.98388 D9 1.30136 -0.00005 -0.01051 -0.00865 -0.01916 1.28220 D10 -0.78116 -0.00018 -0.01180 -0.00955 -0.02135 -0.80250 D11 0.92394 0.00018 0.00456 0.00368 0.00824 0.93217 D12 2.90225 0.00022 0.00465 0.00480 0.00945 2.91170 D13 -1.24021 0.00027 0.00420 0.00536 0.00955 -1.23066 D14 3.10809 -0.00009 0.00243 0.00075 0.00318 3.11127 D15 -1.19679 -0.00005 0.00252 0.00187 0.00440 -1.19239 D16 0.94394 0.00000 0.00207 0.00242 0.00450 0.94843 D17 -1.16791 -0.00002 0.00281 0.00228 0.00509 -1.16282 D18 0.81040 0.00002 0.00290 0.00340 0.00630 0.81671 D19 2.95113 0.00008 0.00244 0.00396 0.00640 2.95753 D20 3.13797 -0.00005 0.01011 -0.01000 0.00011 3.13809 D21 -0.02304 0.00004 0.01325 -0.00893 0.00432 -0.01871 D22 0.96969 0.00005 0.00909 -0.00775 0.00134 0.97103 D23 -2.19132 0.00014 0.01223 -0.00668 0.00555 -2.18577 D24 -0.99871 0.00000 0.00942 -0.00942 0.00001 -0.99870 D25 2.12347 0.00009 0.01256 -0.00835 0.00422 2.12768 D26 -3.12175 -0.00006 -0.00165 -0.00117 -0.00282 -3.12457 D27 0.03767 -0.00004 0.00024 -0.00372 -0.00348 0.03419 D28 -0.00031 0.00004 0.00161 -0.00005 0.00157 0.00126 D29 -3.12408 0.00006 0.00350 -0.00259 0.00091 -3.12317 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.043188 0.001800 NO RMS Displacement 0.013072 0.001200 NO Predicted change in Energy=-9.588680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956565 2.797853 -2.331315 2 1 0 -4.036332 2.926206 -2.300561 3 1 0 -2.551271 2.298159 -3.205886 4 6 0 -2.170934 3.235196 -1.347286 5 1 0 -1.093108 3.083116 -1.426486 6 6 0 -2.633626 3.976319 -0.119792 7 1 0 -3.727281 3.938699 -0.048714 8 1 0 -2.370583 5.037340 -0.240579 9 6 0 -1.997427 3.499695 1.197470 10 1 0 -0.901509 3.515742 1.093657 11 1 0 -2.212907 4.242539 1.979228 12 6 0 -2.410759 2.145873 1.716695 13 1 0 -1.926594 1.857584 2.650848 14 6 0 -3.290937 1.305079 1.172940 15 1 0 -3.523456 0.355939 1.646509 16 1 0 -3.797279 1.518466 0.237862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087803 0.000000 3 H 1.085741 1.849179 0.000000 4 C 1.332966 2.117527 2.115914 0.000000 5 H 2.091067 3.074279 2.430774 1.091379 0.000000 6 C 2.526639 2.797512 3.513827 1.506682 2.208723 7 H 2.665670 2.488266 3.747279 2.145558 3.093403 8 H 3.119271 3.387496 4.040892 2.124237 2.618646 9 C 3.723554 4.089284 4.597823 2.564341 2.806506 10 H 4.058208 4.657830 4.763433 2.765564 2.564175 11 H 4.606617 4.834687 5.548019 3.475945 3.767904 12 C 4.136347 4.403379 4.926940 3.260693 3.534716 13 H 5.173673 5.487203 5.906408 4.235869 4.338350 14 C 3.823608 3.904980 4.550542 3.366199 3.840427 15 H 4.701850 4.738003 5.316305 4.368322 4.773613 16 H 2.990703 2.912468 3.744310 2.846903 3.539876 6 7 8 9 10 6 C 0.000000 7 H 1.096607 0.000000 8 H 1.099794 1.756261 0.000000 9 C 1.538538 2.176717 2.138126 0.000000 10 H 2.164444 3.077156 2.500725 1.100941 0.000000 11 H 2.157258 2.549156 2.363073 1.099724 1.741332 12 C 2.602477 2.839740 3.491864 1.507737 2.131326 13 H 3.558845 3.855016 4.320686 2.194049 2.495021 14 C 3.039529 2.935777 4.095713 2.547570 3.256176 15 H 4.125381 3.968815 5.177425 3.523294 4.143018 16 H 2.742818 2.438145 3.827119 2.843516 3.620356 11 12 13 14 15 11 H 0.000000 12 C 2.122281 0.000000 13 H 2.494205 1.090948 0.000000 14 C 3.231241 1.333161 2.085883 0.000000 15 H 4.115082 2.108764 2.411141 1.085909 0.000000 16 H 3.600439 2.122033 3.071964 1.084567 1.846817 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 2.292874 0.730715 -0.020386 2 1 0 2.328154 1.090893 1.005452 3 1 0 2.993130 1.180409 -0.717701 4 6 0 1.436272 -0.217054 -0.400870 5 1 0 1.441526 -0.544944 -1.441817 6 6 0 0.460834 -0.929794 0.499470 7 1 0 0.413973 -0.428386 1.473606 8 1 0 0.848806 -1.940474 0.693244 9 6 0 -0.953212 -1.092376 -0.084603 10 1 0 -0.880522 -1.568739 -1.074484 11 1 0 -1.505488 -1.816525 0.531833 12 6 0 -1.798095 0.150035 -0.210527 13 1 0 -2.788759 -0.023043 -0.633370 14 6 0 -1.469466 1.391543 0.147219 15 1 0 -2.169096 2.212713 0.023146 16 1 0 -0.496971 1.639681 0.558276 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6312722 2.3651076 1.8384009 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4133387353 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= 140 RedAO= T EigKep= 3.39D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001048 -0.000069 0.000612 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=50194181. 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) = -234.624163723 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0102 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 0.000171326 0.000062227 0.000027809 2 1 -0.000019451 -0.000003777 0.000016998 3 1 -0.000055310 -0.000064744 -0.000030015 4 6 -0.000121879 0.000055397 -0.000091243 5 1 0.000020467 -0.000029107 0.000039723 6 6 -0.000083313 0.000089468 -0.000233205 7 1 0.000017960 0.000034592 -0.000016156 8 1 0.000009413 0.000031483 0.000028329 9 6 0.000055960 -0.000129826 0.000228350 10 1 0.000002010 -0.000004744 -0.000043612 11 1 -0.000008828 0.000015177 0.000076122 12 6 -0.000073012 -0.000004504 -0.000221052 13 1 -0.000006665 -0.000039851 0.000057029 14 6 0.000167392 0.000136792 0.000141541 15 1 -0.000044612 -0.000042374 0.000010691 16 1 -0.000031457 -0.000106209 0.000008690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233205 RMS 0.000087463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323144 RMS 0.000084633 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -1.33D-05 DEPred=-9.59D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 2.4000D+00 1.5875D-01 Trust test= 1.39D+00 RLast= 5.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00173 0.00232 0.00468 0.01271 0.01649 Eigenvalues --- 0.02646 0.02712 0.02768 0.03446 0.03573 Eigenvalues --- 0.04192 0.04715 0.05278 0.09587 0.10030 Eigenvalues --- 0.13070 0.13482 0.14310 0.15121 0.15981 Eigenvalues --- 0.16009 0.16031 0.16245 0.19143 0.20541 Eigenvalues --- 0.21821 0.24748 0.27940 0.28698 0.34527 Eigenvalues --- 0.36830 0.37156 0.37183 0.37230 0.37230 Eigenvalues --- 0.37242 0.37268 0.37330 0.37916 0.38460 Eigenvalues --- 0.54012 0.55679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.01511559D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81228 0.58713 -0.62095 0.08989 0.13165 Iteration 1 RMS(Cart)= 0.00317078 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05565 0.00002 0.00007 0.00004 0.00011 2.05576 R2 2.05175 0.00003 0.00016 -0.00007 0.00009 2.05184 R3 2.51894 -0.00007 -0.00018 0.00003 -0.00015 2.51879 R4 2.06241 0.00002 0.00013 -0.00001 0.00012 2.06253 R5 2.84722 0.00002 -0.00028 0.00006 -0.00021 2.84700 R6 2.07229 -0.00002 0.00020 -0.00017 0.00003 2.07232 R7 2.07831 0.00003 0.00024 -0.00014 0.00010 2.07841 R8 2.90742 0.00030 0.00070 0.00022 0.00093 2.90834 R9 2.08048 0.00001 0.00010 -0.00002 0.00008 2.08056 R10 2.07818 0.00007 0.00039 -0.00017 0.00021 2.07839 R11 2.84921 0.00005 -0.00003 -0.00011 -0.00014 2.84907 R12 2.06159 0.00006 0.00014 0.00005 0.00019 2.06178 R13 2.51931 -0.00012 -0.00020 -0.00005 -0.00024 2.51907 R14 2.05207 0.00005 0.00011 0.00005 0.00016 2.05223 R15 2.04954 -0.00001 0.00001 0.00002 0.00003 2.04957 A1 2.03488 -0.00004 -0.00046 0.00006 -0.00040 2.03448 A2 2.12404 -0.00006 0.00002 -0.00038 -0.00036 2.12368 A3 2.12426 0.00010 0.00044 0.00032 0.00076 2.12502 A4 2.07462 0.00001 -0.00026 0.00040 0.00014 2.07476 A5 2.19177 0.00003 0.00081 -0.00067 0.00015 2.19191 A6 2.01634 -0.00004 -0.00053 0.00030 -0.00023 2.01611 A7 1.92005 0.00000 0.00000 0.00022 0.00023 1.92028 A8 1.88770 0.00003 0.00035 0.00004 0.00039 1.88809 A9 2.00221 -0.00003 0.00019 -0.00045 -0.00026 2.00195 A10 1.85329 -0.00001 -0.00012 0.00007 -0.00006 1.85323 A11 1.92439 0.00004 -0.00017 0.00043 0.00026 1.92465 A12 1.86920 -0.00004 -0.00027 -0.00029 -0.00056 1.86864 A13 1.90326 -0.00012 -0.00026 -0.00028 -0.00054 1.90272 A14 1.89478 -0.00005 -0.00025 0.00020 -0.00006 1.89472 A15 2.04840 0.00031 0.00138 -0.00020 0.00117 2.04957 A16 1.82578 0.00005 -0.00016 0.00006 -0.00010 1.82568 A17 1.89489 -0.00009 -0.00047 0.00022 -0.00025 1.89464 A18 1.88389 -0.00012 -0.00039 0.00003 -0.00036 1.88354 A19 1.99379 -0.00012 -0.00037 -0.00026 -0.00063 1.99316 A20 2.22286 0.00032 0.00097 0.00056 0.00153 2.22440 A21 2.06644 -0.00020 -0.00061 -0.00030 -0.00091 2.06553 A22 2.11150 -0.00003 0.00007 -0.00023 -0.00015 2.11135 A23 2.13625 0.00013 0.00059 0.00030 0.00089 2.13714 A24 2.03532 -0.00009 -0.00067 -0.00007 -0.00074 2.03458 D1 -3.14010 -0.00003 -0.00089 -0.00001 -0.00090 -3.14100 D2 -0.03289 0.00000 0.00028 0.00087 0.00115 -0.03175 D3 -0.00194 0.00003 0.00026 -0.00003 0.00023 -0.00172 D4 3.10527 0.00006 0.00143 0.00085 0.00228 3.10754 D5 0.19108 -0.00002 -0.00262 0.00271 0.00009 0.19117 D6 -1.82602 -0.00002 -0.00268 0.00249 -0.00018 -1.82621 D7 2.37246 0.00002 -0.00270 0.00313 0.00042 2.37288 D8 -2.98388 0.00001 -0.00149 0.00357 0.00209 -2.98179 D9 1.28220 0.00001 -0.00154 0.00335 0.00181 1.28401 D10 -0.80250 0.00005 -0.00157 0.00399 0.00242 -0.80009 D11 0.93217 0.00002 0.00125 0.00038 0.00163 0.93381 D12 2.91170 -0.00002 0.00080 0.00041 0.00121 2.91291 D13 -1.23066 0.00000 0.00107 0.00047 0.00154 -1.22912 D14 3.11127 0.00003 0.00126 0.00068 0.00195 3.11322 D15 -1.19239 -0.00001 0.00081 0.00072 0.00153 -1.19087 D16 0.94843 0.00002 0.00108 0.00077 0.00185 0.95029 D17 -1.16282 0.00002 0.00088 0.00082 0.00170 -1.16111 D18 0.81671 -0.00002 0.00042 0.00085 0.00128 0.81799 D19 2.95753 0.00000 0.00070 0.00091 0.00161 2.95914 D20 3.13809 -0.00001 0.00245 0.00100 0.00345 3.14154 D21 -0.01871 -0.00002 0.00174 0.00117 0.00291 -0.01581 D22 0.97103 0.00000 0.00216 0.00134 0.00351 0.97454 D23 -2.18577 -0.00001 0.00145 0.00151 0.00296 -2.18281 D24 -0.99870 0.00005 0.00278 0.00114 0.00393 -0.99478 D25 2.12768 0.00004 0.00207 0.00131 0.00338 2.13106 D26 -3.12457 0.00003 0.00097 -0.00039 0.00058 -3.12399 D27 0.03419 0.00003 0.00115 -0.00053 0.00062 0.03481 D28 0.00126 0.00001 0.00023 -0.00021 0.00002 0.00128 D29 -3.12317 0.00001 0.00041 -0.00035 0.00006 -3.12311 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.012477 0.001800 NO RMS Displacement 0.003171 0.001200 NO Predicted change in Energy=-1.426677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957437 2.799637 -2.332049 2 1 0 -4.036877 2.931414 -2.302230 3 1 0 -2.553523 2.297008 -3.205635 4 6 0 -2.171624 3.235411 -1.347575 5 1 0 -1.094170 3.079359 -1.424946 6 6 0 -2.633371 3.977638 -0.120530 7 1 0 -3.727150 3.942484 -0.049830 8 1 0 -2.367913 5.038169 -0.240823 9 6 0 -1.998142 3.499728 1.197307 10 1 0 -0.902155 3.515502 1.093726 11 1 0 -2.213501 4.242515 1.979310 12 6 0 -2.411506 2.146110 1.716820 13 1 0 -1.929674 1.860137 2.653006 14 6 0 -3.288883 1.302573 1.173098 15 1 0 -3.520980 0.354255 1.648709 16 1 0 -3.793662 1.511864 0.236232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087863 0.000000 3 H 1.085787 1.849040 0.000000 4 C 1.332888 2.117298 2.116325 0.000000 5 H 2.091134 3.074254 2.431591 1.091442 0.000000 6 C 2.526563 2.797182 3.514080 1.506569 2.208517 7 H 2.665911 2.488272 3.747545 2.145636 3.093301 8 H 3.119582 3.387219 4.042094 2.124469 2.619448 9 C 3.723805 4.089764 4.597921 2.564445 2.805367 10 H 4.058643 4.658342 4.764057 2.765854 2.563357 11 H 4.606860 4.834798 5.548357 3.476230 3.767598 12 C 4.137448 4.405825 4.926814 3.261078 3.532283 13 H 5.175880 5.490200 5.907936 4.237282 4.337541 14 C 3.825848 3.910310 4.550050 3.367183 3.837130 15 H 4.705731 4.745294 5.317416 4.370301 4.771054 16 H 2.992274 2.918572 3.741770 2.847818 3.536073 6 7 8 9 10 6 C 0.000000 7 H 1.096625 0.000000 8 H 1.099848 1.756282 0.000000 9 C 1.539028 2.177349 2.138165 0.000000 10 H 2.164508 3.077439 2.499597 1.100984 0.000000 11 H 2.157726 2.549228 2.363451 1.099837 1.741389 12 C 2.603761 2.842346 3.492602 1.507662 2.131107 13 H 3.559705 3.856476 4.320438 2.193629 2.495472 14 C 3.042883 2.942237 4.099028 2.548350 3.255736 15 H 4.128796 3.975290 5.180632 3.523748 4.142431 16 H 2.748381 2.448300 3.833428 2.845903 3.620867 11 12 13 14 15 11 H 0.000000 12 C 2.122032 0.000000 13 H 2.492016 1.091049 0.000000 14 C 3.232596 1.333033 2.085294 0.000000 15 H 4.115503 2.108629 2.410093 1.085994 0.000000 16 H 3.604398 2.122443 3.071896 1.084584 1.846484 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 2.293407 0.731193 -0.019301 2 1 0 2.330808 1.087111 1.008011 3 1 0 2.991328 1.185191 -0.716241 4 6 0 1.436342 -0.215415 -0.401353 5 1 0 1.438442 -0.538705 -1.443814 6 6 0 0.462524 -0.931239 0.498105 7 1 0 0.416892 -0.433168 1.474030 8 1 0 0.850550 -1.942690 0.688020 9 6 0 -0.952597 -1.092502 -0.085017 10 1 0 -0.880440 -1.567341 -1.075717 11 1 0 -1.504350 -1.817876 0.530646 12 6 0 -1.798541 0.149325 -0.208672 13 1 0 -2.790606 -0.025240 -0.627865 14 6 0 -1.471328 1.391692 0.146901 15 1 0 -2.173298 2.211236 0.024557 16 1 0 -0.498169 1.643153 0.554397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6297904 2.3638090 1.8370758 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3786895814 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= 140 RedAO= T EigKep= 3.39D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000525 -0.000143 -0.000261 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.624165134 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0102 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 -0.000006809 0.000000155 -0.000028833 2 1 0.000007398 -0.000002871 0.000011784 3 1 -0.000003668 0.000008292 -0.000002711 4 6 0.000031392 -0.000063652 -0.000020284 5 1 -0.000013015 0.000003499 0.000003885 6 6 -0.000045563 0.000071931 -0.000015606 7 1 0.000030028 -0.000008586 -0.000004423 8 1 0.000003171 0.000001510 0.000016837 9 6 0.000012441 -0.000003071 0.000079211 10 1 -0.000011605 -0.000001770 -0.000029331 11 1 -0.000005769 -0.000022099 -0.000000934 12 6 0.000005840 0.000025531 -0.000030552 13 1 0.000000590 -0.000006619 0.000012777 14 6 0.000001670 0.000002592 0.000003340 15 1 0.000000430 -0.000002056 0.000008398 16 1 -0.000006531 -0.000002786 -0.000003557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079211 RMS 0.000023068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061092 RMS 0.000013968 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -1.41D-06 DEPred=-1.43D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 2.4000D+00 3.3252D-02 Trust test= 9.89D-01 RLast= 1.11D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00210 0.00234 0.00510 0.01321 0.01690 Eigenvalues --- 0.02700 0.02731 0.02792 0.03449 0.03688 Eigenvalues --- 0.04027 0.04755 0.05279 0.09414 0.10047 Eigenvalues --- 0.12802 0.13620 0.14182 0.14609 0.15969 Eigenvalues --- 0.16007 0.16035 0.16249 0.19131 0.20235 Eigenvalues --- 0.21608 0.24610 0.27769 0.28519 0.32516 Eigenvalues --- 0.36891 0.37142 0.37186 0.37211 0.37230 Eigenvalues --- 0.37243 0.37265 0.37350 0.37815 0.38080 Eigenvalues --- 0.54002 0.56053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.18416448D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99409 0.02243 -0.02545 -0.01615 0.02509 Iteration 1 RMS(Cart)= 0.00032355 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05576 -0.00001 0.00001 -0.00003 -0.00002 2.05574 R2 2.05184 0.00000 0.00001 -0.00002 -0.00001 2.05183 R3 2.51879 0.00001 -0.00002 0.00003 0.00002 2.51881 R4 2.06253 -0.00001 0.00001 -0.00005 -0.00004 2.06249 R5 2.84700 0.00006 -0.00001 0.00022 0.00021 2.84721 R6 2.07232 -0.00003 -0.00001 -0.00008 -0.00008 2.07224 R7 2.07841 0.00000 0.00002 -0.00003 0.00000 2.07841 R8 2.90834 0.00004 0.00010 0.00006 0.00016 2.90850 R9 2.08056 -0.00001 0.00000 -0.00003 -0.00003 2.08053 R10 2.07839 -0.00001 0.00003 -0.00007 -0.00004 2.07835 R11 2.84907 -0.00002 0.00003 -0.00010 -0.00007 2.84900 R12 2.06178 0.00001 0.00001 0.00002 0.00003 2.06182 R13 2.51907 0.00000 -0.00002 0.00000 -0.00002 2.51905 R14 2.05223 0.00001 0.00002 0.00000 0.00002 2.05225 R15 2.04957 0.00001 0.00001 0.00000 0.00001 2.04958 A1 2.03448 0.00000 -0.00003 0.00006 0.00003 2.03452 A2 2.12368 -0.00002 -0.00002 -0.00009 -0.00012 2.12356 A3 2.12502 0.00001 0.00005 0.00003 0.00008 2.12510 A4 2.07476 0.00001 -0.00001 0.00006 0.00005 2.07480 A5 2.19191 -0.00001 0.00005 -0.00010 -0.00005 2.19186 A6 2.01611 0.00000 -0.00004 0.00003 -0.00001 2.01610 A7 1.92028 0.00000 -0.00001 -0.00008 -0.00009 1.92019 A8 1.88809 0.00002 0.00009 0.00009 0.00019 1.88827 A9 2.00195 -0.00001 -0.00006 -0.00004 -0.00010 2.00185 A10 1.85323 0.00000 0.00001 0.00008 0.00010 1.85333 A11 1.92465 0.00001 -0.00001 0.00002 0.00001 1.92467 A12 1.86864 -0.00001 -0.00002 -0.00007 -0.00009 1.86855 A13 1.90272 -0.00003 -0.00010 -0.00019 -0.00029 1.90243 A14 1.89472 0.00001 0.00003 0.00010 0.00013 1.89485 A15 2.04957 0.00002 0.00010 -0.00002 0.00008 2.04965 A16 1.82568 0.00001 0.00001 0.00019 0.00020 1.82589 A17 1.89464 0.00001 -0.00004 0.00004 0.00001 1.89465 A18 1.88354 -0.00002 -0.00001 -0.00009 -0.00010 1.88343 A19 1.99316 -0.00001 -0.00002 0.00000 -0.00001 1.99315 A20 2.22440 0.00003 0.00010 0.00003 0.00013 2.22452 A21 2.06553 -0.00002 -0.00008 -0.00003 -0.00011 2.06541 A22 2.11135 -0.00001 0.00000 -0.00009 -0.00009 2.11125 A23 2.13714 0.00001 0.00007 0.00002 0.00009 2.13723 A24 2.03458 0.00000 -0.00006 0.00006 0.00000 2.03458 D1 -3.14100 0.00000 0.00017 -0.00023 -0.00005 -3.14105 D2 -0.03175 -0.00001 0.00005 -0.00054 -0.00049 -0.03223 D3 -0.00172 0.00000 0.00003 0.00001 0.00004 -0.00168 D4 3.10754 -0.00001 -0.00010 -0.00030 -0.00040 3.10714 D5 0.19117 0.00001 -0.00013 0.00078 0.00066 0.19183 D6 -1.82621 0.00000 -0.00019 0.00068 0.00049 -1.82572 D7 2.37288 0.00001 -0.00019 0.00072 0.00053 2.37341 D8 -2.98179 0.00000 -0.00025 0.00048 0.00023 -2.98156 D9 1.28401 -0.00001 -0.00031 0.00037 0.00006 1.28408 D10 -0.80009 0.00000 -0.00031 0.00042 0.00010 -0.79998 D11 0.93381 0.00000 0.00020 -0.00006 0.00015 0.93395 D12 2.91291 0.00001 0.00018 0.00012 0.00030 2.91321 D13 -1.22912 0.00000 0.00027 0.00006 0.00033 -1.22879 D14 3.11322 0.00000 0.00014 -0.00018 -0.00004 3.11318 D15 -1.19087 0.00000 0.00012 0.00000 0.00012 -1.19075 D16 0.95029 0.00000 0.00020 -0.00006 0.00015 0.95043 D17 -1.16111 0.00000 0.00014 -0.00010 0.00003 -1.16108 D18 0.81799 0.00000 0.00012 0.00008 0.00019 0.81818 D19 2.95914 0.00000 0.00020 0.00002 0.00022 2.95936 D20 3.14154 -0.00001 -0.00049 0.00019 -0.00029 3.14124 D21 -0.01581 -0.00001 -0.00065 0.00022 -0.00043 -0.01623 D22 0.97454 0.00001 -0.00039 0.00043 0.00004 0.97458 D23 -2.18281 0.00001 -0.00056 0.00046 -0.00009 -2.18290 D24 -0.99478 0.00000 -0.00038 0.00023 -0.00015 -0.99493 D25 2.13106 0.00000 -0.00055 0.00027 -0.00028 2.13078 D26 -3.12399 0.00000 0.00015 -0.00003 0.00012 -3.12387 D27 0.03481 0.00000 0.00000 0.00013 0.00013 0.03494 D28 0.00128 0.00000 -0.00002 0.00000 -0.00002 0.00126 D29 -3.12311 0.00000 -0.00017 0.00016 0.00000 -3.12311 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000922 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-4.712691D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3329 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0914 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5066 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0966 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0998 -DE/DX = 0.0 ! ! R8 R(6,9) 1.539 -DE/DX = 0.0 ! ! R9 R(9,10) 1.101 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0998 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5077 -DE/DX = 0.0 ! ! R12 R(12,13) 1.091 -DE/DX = 0.0 ! ! R13 R(12,14) 1.333 -DE/DX = 0.0 ! ! R14 R(14,15) 1.086 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5674 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6779 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7547 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8748 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.5872 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5144 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.0238 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.1795 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7034 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.1822 -DE/DX = 0.0 ! ! A11 A(7,6,9) 110.2744 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.0652 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.018 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.5597 -DE/DX = 0.0 ! ! A15 A(6,9,12) 117.4318 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.604 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5548 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.9186 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1997 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.4485 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.346 -DE/DX = 0.0 ! ! A22 A(12,14,15) 120.9712 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.4489 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5731 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9662 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.8189 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0984 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.0489 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 10.9534 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -104.6339 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 135.956 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -170.8442 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 73.5684 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -45.8417 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 53.5033 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 166.8974 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -70.4234 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 178.3742 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -68.2317 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 54.4475 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -66.5269 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 46.8672 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 169.5464 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.9969 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.9056 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.837 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.0656 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.9967 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.1008 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -178.9913 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.9944 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0733 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -178.9409 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957437 2.799637 -2.332049 2 1 0 -4.036877 2.931414 -2.302230 3 1 0 -2.553523 2.297008 -3.205635 4 6 0 -2.171624 3.235411 -1.347575 5 1 0 -1.094170 3.079359 -1.424946 6 6 0 -2.633371 3.977638 -0.120530 7 1 0 -3.727150 3.942484 -0.049830 8 1 0 -2.367913 5.038169 -0.240823 9 6 0 -1.998142 3.499728 1.197307 10 1 0 -0.902155 3.515502 1.093726 11 1 0 -2.213501 4.242515 1.979310 12 6 0 -2.411506 2.146110 1.716820 13 1 0 -1.929674 1.860137 2.653006 14 6 0 -3.288883 1.302573 1.173098 15 1 0 -3.520980 0.354255 1.648709 16 1 0 -3.793662 1.511864 0.236232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087863 0.000000 3 H 1.085787 1.849040 0.000000 4 C 1.332888 2.117298 2.116325 0.000000 5 H 2.091134 3.074254 2.431591 1.091442 0.000000 6 C 2.526563 2.797182 3.514080 1.506569 2.208517 7 H 2.665911 2.488272 3.747545 2.145636 3.093301 8 H 3.119582 3.387219 4.042094 2.124469 2.619448 9 C 3.723805 4.089764 4.597921 2.564445 2.805367 10 H 4.058643 4.658342 4.764057 2.765854 2.563357 11 H 4.606860 4.834798 5.548357 3.476230 3.767598 12 C 4.137448 4.405825 4.926814 3.261078 3.532283 13 H 5.175880 5.490200 5.907936 4.237282 4.337541 14 C 3.825848 3.910310 4.550050 3.367183 3.837130 15 H 4.705731 4.745294 5.317416 4.370301 4.771054 16 H 2.992274 2.918572 3.741770 2.847818 3.536073 6 7 8 9 10 6 C 0.000000 7 H 1.096625 0.000000 8 H 1.099848 1.756282 0.000000 9 C 1.539028 2.177349 2.138165 0.000000 10 H 2.164508 3.077439 2.499597 1.100984 0.000000 11 H 2.157726 2.549228 2.363451 1.099837 1.741389 12 C 2.603761 2.842346 3.492602 1.507662 2.131107 13 H 3.559705 3.856476 4.320438 2.193629 2.495472 14 C 3.042883 2.942237 4.099028 2.548350 3.255736 15 H 4.128796 3.975290 5.180632 3.523748 4.142431 16 H 2.748381 2.448300 3.833428 2.845903 3.620867 11 12 13 14 15 11 H 0.000000 12 C 2.122032 0.000000 13 H 2.492016 1.091049 0.000000 14 C 3.232596 1.333033 2.085294 0.000000 15 H 4.115503 2.108629 2.410093 1.085994 0.000000 16 H 3.604398 2.122443 3.071896 1.084584 1.846484 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 2.293407 0.731193 -0.019301 2 1 0 2.330808 1.087111 1.008011 3 1 0 2.991328 1.185191 -0.716241 4 6 0 1.436342 -0.215415 -0.401353 5 1 0 1.438442 -0.538705 -1.443814 6 6 0 0.462524 -0.931239 0.498105 7 1 0 0.416892 -0.433168 1.474030 8 1 0 0.850550 -1.942690 0.688020 9 6 0 -0.952597 -1.092502 -0.085017 10 1 0 -0.880440 -1.567341 -1.075717 11 1 0 -1.504350 -1.817876 0.530646 12 6 0 -1.798541 0.149325 -0.208672 13 1 0 -2.790606 -0.025240 -0.627865 14 6 0 -1.471328 1.391692 0.146901 15 1 0 -2.173298 2.211236 0.024557 16 1 0 -0.498169 1.643153 0.554397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6297904 2.3638090 1.8370758 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -10.18961 -10.18743 -10.18672 -10.18438 -10.17409 Alpha occ. eigenvalues -- -10.16983 -0.80903 -0.76227 -0.70964 -0.63791 Alpha occ. eigenvalues -- -0.55661 -0.53189 -0.47362 -0.45193 -0.44354 Alpha occ. eigenvalues -- -0.40299 -0.39379 -0.38443 -0.34125 -0.33862 Alpha occ. eigenvalues -- -0.33189 -0.25398 -0.24395 Alpha virt. eigenvalues -- 0.02128 0.03080 0.10083 0.11675 0.12991 Alpha virt. eigenvalues -- 0.14644 0.16643 0.17098 0.17879 0.18780 Alpha virt. eigenvalues -- 0.19998 0.20959 0.22945 0.29714 0.30713 Alpha virt. eigenvalues -- 0.36977 0.37622 0.49019 0.50392 0.51390 Alpha virt. eigenvalues -- 0.54618 0.56686 0.58302 0.60520 0.62790 Alpha virt. eigenvalues -- 0.65400 0.65821 0.67334 0.69026 0.69334 Alpha virt. eigenvalues -- 0.75012 0.77104 0.81309 0.83145 0.84747 Alpha virt. eigenvalues -- 0.84909 0.86080 0.87476 0.89672 0.92185 Alpha virt. eigenvalues -- 0.92721 0.93612 0.95520 1.00800 1.08119 Alpha virt. eigenvalues -- 1.12635 1.14203 1.21057 1.25032 1.29058 Alpha virt. eigenvalues -- 1.36219 1.39806 1.40938 1.46883 1.48987 Alpha virt. eigenvalues -- 1.52544 1.64392 1.67842 1.76412 1.79002 Alpha virt. eigenvalues -- 1.82792 1.84565 1.88545 1.90115 1.91432 Alpha virt. eigenvalues -- 1.94566 1.99316 2.01092 2.02595 2.06306 Alpha virt. eigenvalues -- 2.12789 2.13129 2.15909 2.17452 2.19147 Alpha virt. eigenvalues -- 2.20865 2.23933 2.29140 2.34271 2.37136 Alpha virt. eigenvalues -- 2.41830 2.44430 2.45045 2.47415 2.49425 Alpha virt. eigenvalues -- 2.53878 2.54363 2.58530 2.62253 2.64426 Alpha virt. eigenvalues -- 2.65495 2.71361 2.73097 2.74642 2.77530 Alpha virt. eigenvalues -- 2.82806 2.86103 2.89110 2.89932 3.01993 Alpha virt. eigenvalues -- 3.04545 3.23236 3.27751 3.30794 3.31305 Alpha virt. eigenvalues -- 3.41882 3.43904 3.46566 3.53052 3.66578 Alpha virt. eigenvalues -- 3.68538 4.17670 4.22983 4.39200 4.43906 Alpha virt. eigenvalues -- 4.58358 4.69656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909487 0.381338 0.372933 0.674339 -0.044305 -0.040847 2 H 0.381338 0.610370 -0.046017 -0.036299 0.006313 -0.012899 3 H 0.372933 -0.046017 0.603852 -0.021609 -0.009329 0.005039 4 C 0.674339 -0.036299 -0.021609 4.735935 0.378357 0.392434 5 H -0.044305 0.006313 -0.009329 0.378357 0.640349 -0.057836 6 C -0.040847 -0.012899 0.005039 0.392434 -0.057836 4.938894 7 H -0.007396 0.006290 0.000055 -0.040758 0.005516 0.378577 8 H -0.001303 0.000255 -0.000224 -0.036527 -0.000605 0.373025 9 C 0.001711 0.000234 -0.000152 -0.040143 -0.003548 0.355285 10 H 0.000164 0.000013 0.000002 -0.007888 0.004960 -0.038170 11 H -0.000149 -0.000004 0.000003 0.004446 -0.000012 -0.030422 12 C 0.000525 -0.000016 -0.000020 0.000013 -0.000315 -0.042608 13 H -0.000005 0.000000 0.000000 -0.000063 -0.000011 0.004524 14 C -0.002712 -0.000159 0.000053 -0.001631 -0.000056 -0.006111 15 H 0.000035 0.000000 0.000000 0.000094 -0.000001 -0.000111 16 H 0.004133 0.000655 -0.000098 0.004122 0.000019 0.003545 7 8 9 10 11 12 1 C -0.007396 -0.001303 0.001711 0.000164 -0.000149 0.000525 2 H 0.006290 0.000255 0.000234 0.000013 -0.000004 -0.000016 3 H 0.000055 -0.000224 -0.000152 0.000002 0.000003 -0.000020 4 C -0.040758 -0.036527 -0.040143 -0.007888 0.004446 0.000013 5 H 0.005516 -0.000605 -0.003548 0.004960 -0.000012 -0.000315 6 C 0.378577 0.373025 0.355285 -0.038170 -0.030422 -0.042608 7 H 0.625723 -0.034790 -0.036127 0.005906 -0.003058 -0.005858 8 H -0.034790 0.630165 -0.035476 -0.002432 -0.005477 0.005093 9 C -0.036127 -0.035476 4.956509 0.371465 0.369981 0.383226 10 H 0.005906 -0.002432 0.371465 0.639434 -0.039875 -0.036704 11 H -0.003058 -0.005477 0.369981 -0.039875 0.637687 -0.037560 12 C -0.005858 0.005093 0.383226 -0.036704 -0.037560 4.751745 13 H 0.000046 -0.000163 -0.051626 -0.001894 -0.001658 0.376877 14 C 0.003433 0.000110 -0.048114 0.001186 0.000476 0.689815 15 H -0.000056 -0.000001 0.005903 -0.000166 -0.000160 -0.024819 16 H 0.000463 0.000089 -0.015385 0.000153 0.000186 -0.030713 13 14 15 16 1 C -0.000005 -0.002712 0.000035 0.004133 2 H 0.000000 -0.000159 0.000000 0.000655 3 H 0.000000 0.000053 0.000000 -0.000098 4 C -0.000063 -0.001631 0.000094 0.004122 5 H -0.000011 -0.000056 -0.000001 0.000019 6 C 0.004524 -0.006111 -0.000111 0.003545 7 H 0.000046 0.003433 -0.000056 0.000463 8 H -0.000163 0.000110 -0.000001 0.000089 9 C -0.051626 -0.048114 0.005903 -0.015385 10 H -0.001894 0.001186 -0.000166 0.000153 11 H -0.001658 0.000476 -0.000160 0.000186 12 C 0.376877 0.689815 -0.024819 -0.030713 13 H 0.646575 -0.047010 -0.010661 0.006106 14 C -0.047010 4.894950 0.373762 0.379398 15 H -0.010661 0.373762 0.610567 -0.045130 16 H 0.006106 0.379398 -0.045130 0.592954 Mulliken charges: 1 1 C -0.247946 2 H 0.089927 3 H 0.095511 4 C -0.004821 5 H 0.080504 6 C -0.222317 7 H 0.102036 8 H 0.108262 9 C -0.213742 10 H 0.103845 11 H 0.105598 12 C -0.028680 13 H 0.078964 14 C -0.237390 15 H 0.090745 16 H 0.099505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062509 4 C 0.075683 6 C -0.012019 9 C -0.004299 12 C 0.050284 14 C -0.047140 Electronic spatial extent (au): = 710.2815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1203 Y= -0.6125 Z= -0.0303 Tot= 0.6249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2449 YY= -37.0498 ZZ= -38.0852 XY= 1.2339 XZ= 0.4542 YZ= 0.7727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4516 YY= 0.7435 ZZ= -0.2919 XY= 1.2339 XZ= 0.4542 YZ= 0.7727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4793 YYY= -0.6697 ZZZ= -0.4613 XYY= -1.3819 XXY= 3.7800 XXZ= -4.1743 XZZ= 3.5108 YZZ= -1.5507 YYZ= 1.1726 XYZ= 0.5459 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.2548 YYYY= -266.9148 ZZZZ= -90.8290 XXXY= 11.8383 XXXZ= 1.9357 YYYX= -5.3273 YYYZ= -0.0536 ZZZX= -0.2736 ZZZY= 2.2821 XXYY= -139.9423 XXZZ= -116.9883 YYZZ= -61.1383 XXYZ= -2.3345 YYXZ= 0.0162 ZZXY= 4.1444 N-N= 2.193786895814D+02 E-N=-9.808352405415D+02 KE= 2.322439903475D+02 1\1\GINC-CX1-1-11-1\FOpt\RB3LYP\6-31G(d,p)\C6H10\SCAN-USER-1\19-Oct-20 15\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine \\Title Card Required\\0,1\C,-2.9574366571,2.7996368846,-2.3320491759\ H,-4.0368766331,2.9314138782,-2.3022298098\H,-2.5535227518,2.297008252 4,-3.2056345497\C,-2.1716237561,3.2354105946,-1.3475746647\H,-1.094169 9502,3.0793590482,-1.4249463011\C,-2.6333712072,3.9776375159,-0.120530 2511\H,-3.7271498213,3.9424842253,-0.0498300992\H,-2.367913407,5.03816 90783,-0.2408231683\C,-1.9981423873,3.4997282036,1.1973066027\H,-0.902 1553742,3.515501962,1.0937259855\H,-2.213500964,4.2425146301,1.9793103 195\C,-2.4115058088,2.1461102377,1.7168195549\H,-1.9296739188,1.860137 3764,2.6530058007\C,-3.2888825994,1.3025734356,1.1730981261\H,-3.52097 99875,0.3542550123,1.6487088395\H,-3.7936622161,1.5118635749,0.2362318 71\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.6241651\RMSD=6.359e-09\ RMSF=2.307e-05\Dipole=0.1185608,0.1918066,0.0979776\Quadrupole=0.42968 31,-0.4088954,-0.0207877,0.4694413,0.8399207,0.6452764\PG=C01 [X(C6H10 )]\\@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 17 minutes 17.7 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 19 17:15:25 2015.